___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node245.cluster Date: Sun Jan 30 13:26:49 2022 Arch: x86_64 Pid: 4152 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 Reference energy: -2960198.189405 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.85 MiB Calculator: 228.12 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 4.00 MiB Mixer: 0.59 MiB Hamiltonian: 1.28 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.69 MiB Arrays psit_nG: 144.84 MiB Eigensolver: 74.78 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 412 Bands to converge: occupied states only Number of valence electrons: 680 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set O Ru O O O Ru ORu O O O O Ru ORu O O ORu O O Ti RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196736 0.001300 20.162067 ( 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 0.002289 -0.037683 23.389909 ( 0.0000, 0.0000, 0.0000) 9 O 3.194989 -0.015880 22.746825 ( 0.0000, 0.0000, 0.0000) 10 O 1.247716 1.547159 21.424320 ( 0.0000, 0.0000, 0.0000) 11 O 5.145346 1.547241 21.424843 ( 0.0000, 0.0000, 0.0000) 12 O -0.002247 0.030836 25.776526 ( 0.0000, 0.0000, 0.0000) 13 O 4.436408 1.564851 24.594256 ( 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 3.196825 3.103893 20.167128 ( 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 0.001785 3.130859 23.358110 ( 0.0000, 0.0000, 0.0000) 23 O 3.195083 3.119393 22.730863 ( 0.0000, 0.0000, 0.0000) 24 O 1.234737 4.662845 21.410344 ( 0.0000, 0.0000, 0.0000) 25 O 5.160544 4.663213 21.409664 ( 0.0000, 0.0000, 0.0000) 26 O -0.001983 3.078586 25.939463 ( 0.0000, 0.0000, 0.0000) 27 O 4.430539 4.638701 24.723146 ( 0.0000, 0.0000, 0.0000) 28 O 1.965429 4.641275 24.723686 ( 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 3.198661 6.218024 20.177158 ( 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 0.001312 6.241928 23.387718 ( 0.0000, 0.0000, 0.0000) 38 O 3.199894 6.217883 22.552736 ( 0.0000, 0.0000, 0.0000) 39 O 1.235298 7.777055 21.410600 ( 0.0000, 0.0000, 0.0000) 40 O 5.159963 7.777095 21.409982 ( 0.0000, 0.0000, 0.0000) 41 O 4.424398 7.777368 24.736205 ( 0.0000, 0.0000, 0.0000) 42 O 1.970361 7.776838 24.736732 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000538 0.000922 21.424302 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195726 1.549262 21.473570 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197750 -0.026997 24.873965 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001025 1.604854 24.692124 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000664 3.106478 21.405814 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197349 4.652218 21.452913 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198116 3.125179 24.884564 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000900 4.572144 24.746564 ( 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 3.197417 7.784034 21.454325 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000178 7.789062 24.720557 ( 0.0000, 0.0000, 0.0000) 68 O 3.190106 6.190301 26.851812 ( 0.0000, 0.0000, 0.0000) 69 O 3.190164 2.950662 26.561205 ( 0.0000, 0.0000, 0.0000) 70 O 3.197148 0.163027 26.552165 ( 0.0000, 0.0000, 0.0000) 71 O 1.959894 1.562712 24.594547 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196232 6.206328 25.212094 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000065 6.220123 21.440702 ( 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 13:28:47 +0.43 +inf -629.356836 3 1 iter: 2 13:29:46 +1.47 -1.07 -1705.979114 36 1 iter: 3 13:30:44 -0.05 -0.67 -589.063950 35 1 iter: 4 13:31:43 +1.12 -1.11 -698.566568 4 1 iter: 5 13:32:42 +1.12 -1.06 -698.370393 38 1 iter: 6 13:33:41 +0.50 -1.08 -603.924292 4 1 iter: 7 13:34:39 -0.50 -1.21 -549.637727 37 1 iter: 8 13:35:38 -0.76 -1.30 -536.585359 36 1 iter: 9 13:36:36 -1.23 -1.44 -534.686416 36 1 iter: 10 13:37:35 -1.49 -1.47 -532.857017 37 1 iter: 11 13:38:35 -1.36 -1.50 -535.927132 33 1 iter: 12 13:39:34 -1.59 -1.44 -530.950188 36 1 iter: 13 13:40:33 -1.46 -1.56 -533.076762 3 1 iter: 14 13:41:32 -1.94 -1.56 -529.194138 3 1 iter: 15 13:42:31 -2.19 -1.68 -528.772879 3 1 iter: 16 13:43:30 -2.18 -1.72 -528.975098 4 1 iter: 17 13:44:28 -2.01 -1.83 -539.921268 3 1 iter: 18 13:45:27 -1.98 -1.52 -529.908562 4 1 iter: 19 13:46:26 -2.42 -2.01 -528.866030 4 1 iter: 20 13:47:25 -2.84 -2.20 -528.771173 3 1 iter: 21 13:48:24 -2.85 -2.31 -529.046094 3 1 iter: 22 13:49:23 -3.13 -2.10 -528.974847 3 1 iter: 23 13:50:22 -3.18 -2.13 -529.032724 3 1 iter: 24 13:51:21 -3.15 -2.22 -528.626923 3 1 iter: 25 13:52:20 -3.63 -2.37 -528.512738 3 1 iter: 26 13:53:19 -3.66 -2.60 -528.623596 3 1 iter: 27 13:54:17 -3.62 -2.32 -528.542802 3 1 iter: 28 13:55:16 -3.53 -2.44 -528.520688 3 1 iter: 29 13:56:15 -3.70 -2.69 -528.464769 3 1 iter: 30 13:57:14 -4.08 -2.96 -528.453832 3 1 iter: 31 13:58:12 -4.35 -3.08 -528.471132 3 1 iter: 32 13:59:11 -4.64 -2.96 -528.459360 2 1 iter: 33 14:00:09 -4.84 -3.14 -528.460196 3 1 iter: 34 14:01:08 -4.96 -3.21 -528.449555 3 1 iter: 35 14:02:07 -5.55 -3.31 -528.458029 3 1 iter: 36 14:03:06 -5.35 -3.26 -528.449962 3 1 iter: 37 14:04:05 -5.49 -3.35 -528.452382 2 1 iter: 38 14:05:03 -5.38 -3.59 -528.449499 2 1 iter: 39 14:06:02 -5.53 -3.53 -528.450867 3 1 iter: 40 14:07:01 -5.83 -3.58 -528.450638 2 1 iter: 41 14:08:00 -5.85 -3.80 -528.453287 2 1 iter: 42 14:08:59 -6.45 -4.06 -528.452062 2 1 iter: 43 14:09:58 -6.53 -4.08 -528.453273 2 1 iter: 44 14:10:57 -7.14 -4.08 -528.452061 2 1 iter: 45 14:11:56 -7.09 -4.13 -528.452995 2 1 iter: 46 14:12:54 -6.97 -4.20 -528.453036 2 1 iter: 47 14:13:53 -7.45 -4.17 -528.452661 2 1 Converged after 47 iterations. Dipole moment: (-57.053605, -51.593476, -0.185231) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.062358 Potential: -571.918639 External: +0.000000 XC: -386.078235 Entropy (-ST): -1.935978 Local: +23.449844 -------------------------- Free energy: -529.420650 Extrapolated: -528.452661 Dipole-layer corrected work functions: 5.683900, 6.245877 eV Fermi level: -5.96489 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.03960 0.45237 0 339 -6.00903 0.40573 0 340 -5.93758 0.28810 0 341 -5.90244 0.23250 1 338 -6.02196 0.42595 1 339 -5.97794 0.35506 1 340 -5.96265 0.32961 1 341 -5.92078 0.26098 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, 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 -0.00002 0.01459 -0.38972 1 O 0.00032 -0.01785 0.50192 2 O -0.45418 -0.00010 -0.67468 3 O 0.45427 -0.00007 -0.67459 4 O 0.00588 0.02030 0.07738 5 O -0.00162 0.14784 0.43092 6 O 0.00867 0.00262 -0.06044 7 O -0.00921 0.00266 -0.06230 8 O -0.01600 0.16498 0.02241 9 O 0.02189 -0.11019 0.08126 10 O -0.18132 0.03016 0.02115 11 O 0.18762 0.02535 0.02489 12 O 0.01617 0.10888 -0.11528 13 O -0.22439 0.03164 0.00796 14 O 0.00005 -0.01392 -0.40448 15 O 0.00038 0.02002 0.50085 16 O -0.45281 -0.00647 -0.65793 17 O 0.45283 -0.00667 -0.65801 18 O 0.00193 -0.02067 0.07570 19 O -0.00217 -0.14551 0.36420 20 O -0.00870 0.02385 -0.04559 21 O 0.00852 0.02546 -0.04585 22 O -0.01329 0.02446 0.18983 23 O 0.00898 0.12029 0.08047 24 O 0.36115 0.14632 -0.11037 25 O -0.36559 0.13926 -0.09762 26 O 0.01395 -0.02943 -0.40730 27 O -0.23266 0.83203 0.47879 28 O 0.23227 0.80974 0.47150 29 O -0.00005 0.01174 -0.32678 30 O -0.00053 -0.00259 0.48582 31 O -0.45574 0.00649 -0.65874 32 O 0.45584 0.00665 -0.65876 33 O -0.00121 -0.00257 0.00314 34 O 0.00094 0.04256 0.13049 35 O -0.00454 -0.02967 -0.05514 36 O 0.00439 -0.03138 -0.05538 37 O -0.01225 -0.14481 1.09808 38 O -0.02560 -0.00604 0.82958 39 O 0.37039 -0.13708 -0.09346 40 O -0.37294 -0.13318 -0.08162 41 O -0.23087 -0.93649 0.48114 42 O 0.23669 -0.92330 0.48118 43 O 0.00003 0.00128 1.42567 44 O 0.00013 -0.00146 1.41930 45 O 0.00034 0.00107 1.39644 46 Ru -0.00006 0.00696 1.69801 47 Ru -0.00037 0.00603 -2.39043 48 Ru -0.00081 0.07328 0.33047 49 Ru 0.00150 -0.01629 -0.39657 50 Ru -0.00081 -0.71419 0.04096 51 Ru 0.00645 0.00370 -0.02081 52 Ru -0.00867 1.15166 -0.81198 53 Ru -0.00819 -0.56384 0.39882 54 Ru -0.00007 -0.00597 1.69881 55 Ru -0.00042 0.01469 -2.35977 56 Ru -0.00088 -0.09201 0.35912 57 Ru 0.00036 0.07058 -0.44523 58 Ru 0.00222 0.61701 -0.00850 59 Ru 0.00040 -0.18119 -0.12894 60 Ru -0.00409 -1.14392 -0.81408 61 Ru -0.00946 0.41066 -0.83634 62 Ru -0.00005 -0.00002 1.64452 63 Ru -0.00037 -0.02044 -2.36703 64 Ru 0.00189 0.01627 0.30639 65 Ru 0.00007 -0.07101 -0.40881 66 Ru 0.00141 0.18051 -0.13180 67 Ru -0.00207 0.13519 -1.03920 68 O 0.00379 -0.04394 2.45689 69 O 0.01034 0.12177 0.65789 70 O 0.00596 -0.12352 0.64396 71 O 0.21509 0.03946 0.00365 72 Ru 0.02071 0.18450 -3.85477 73 Ti -0.00144 -0.09335 0.29086 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O Ru ORu O O OOu O O Ti RuO O Ru O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196797 0.001510 20.162870 ( 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 0.002123 -0.035973 23.390142 ( 0.0000, 0.0000, 0.0000) 9 O 3.195216 -0.017023 22.747668 ( 0.0000, 0.0000, 0.0000) 10 O 1.245837 1.547472 21.424540 ( 0.0000, 0.0000, 0.0000) 11 O 5.147290 1.547504 21.425101 ( 0.0000, 0.0000, 0.0000) 12 O -0.002080 0.031964 25.775332 ( 0.0000, 0.0000, 0.0000) 13 O 4.434083 1.565179 24.594339 ( 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 3.196845 3.103679 20.167913 ( 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 0.001647 3.131113 23.360078 ( 0.0000, 0.0000, 0.0000) 23 O 3.195176 3.120640 22.731697 ( 0.0000, 0.0000, 0.0000) 24 O 1.238481 4.664361 21.409200 ( 0.0000, 0.0000, 0.0000) 25 O 5.156754 4.664656 21.408652 ( 0.0000, 0.0000, 0.0000) 26 O -0.001838 3.078281 25.935241 ( 0.0000, 0.0000, 0.0000) 27 O 4.428127 4.647325 24.728109 ( 0.0000, 0.0000, 0.0000) 28 O 1.967836 4.649668 24.728573 ( 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 3.198648 6.217998 20.177191 ( 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 0.001185 6.240427 23.399099 ( 0.0000, 0.0000, 0.0000) 38 O 3.199629 6.217820 22.561334 ( 0.0000, 0.0000, 0.0000) 39 O 1.239137 7.775634 21.409632 ( 0.0000, 0.0000, 0.0000) 40 O 5.156098 7.775714 21.409136 ( 0.0000, 0.0000, 0.0000) 41 O 4.422005 7.767662 24.741192 ( 0.0000, 0.0000, 0.0000) 42 O 1.972814 7.767268 24.741719 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000546 -0.006481 21.424727 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195793 1.549300 21.473354 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197660 -0.015060 24.865549 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000940 1.599010 24.696258 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000641 3.112873 21.405726 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197353 4.650340 21.451577 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198074 3.113322 24.876126 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000802 4.576400 24.737896 ( 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 3.197432 7.785905 21.452959 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000200 7.790464 24.709786 ( 0.0000, 0.0000, 0.0000) 68 O 3.190146 6.189846 26.877277 ( 0.0000, 0.0000, 0.0000) 69 O 3.190271 2.951924 26.568024 ( 0.0000, 0.0000, 0.0000) 70 O 3.197210 0.161747 26.558839 ( 0.0000, 0.0000, 0.0000) 71 O 1.962123 1.563121 24.594585 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196447 6.208240 25.172141 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000050 6.219156 21.443717 ( 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 14:16:17 -1.59 +inf -535.077072 4 1 iter: 2 14:17:16 +0.23 -1.68 -1043.777303 37 1 iter: 3 14:18:14 -0.86 -0.83 -562.664363 37 1 iter: 4 14:19:14 -0.90 -1.39 -529.568605 37 1 iter: 5 14:20:13 -1.29 -2.03 -529.591724 3 1 iter: 6 14:21:12 -1.47 -2.12 -528.772307 3 1 iter: 7 14:22:09 -1.41 -2.53 -529.838691 4 1 iter: 8 14:23:03 -1.84 -2.02 -528.902123 4 1 iter: 9 14:24:02 -2.00 -2.32 -528.955552 3 1 iter: 10 14:25:01 -2.46 -2.28 -528.723571 3 1 iter: 11 14:26:00 -2.79 -2.86 -528.710957 3 1 iter: 12 14:26:59 -3.15 -3.00 -528.892116 3 1 iter: 13 14:27:58 -3.37 -2.49 -528.787353 3 1 iter: 14 14:28:57 -3.58 -2.69 -528.733246 3 1 iter: 15 14:29:56 -3.80 -2.92 -528.756986 2 1 iter: 16 14:30:55 -3.94 -2.80 -528.739603 3 1 iter: 17 14:31:54 -4.10 -2.87 -528.709153 3 1 iter: 18 14:32:54 -4.26 -3.31 -528.697702 3 1 iter: 19 14:33:53 -4.56 -3.38 -528.697563 2 1 iter: 20 14:34:52 -4.82 -3.22 -528.711418 3 1 iter: 21 14:35:50 -4.84 -3.30 -528.698428 3 1 iter: 22 14:36:49 -5.25 -3.61 -528.702250 3 1 iter: 23 14:37:48 -5.41 -3.78 -528.704367 2 1 iter: 24 14:38:47 -5.55 -3.62 -528.704248 2 1 iter: 25 14:39:47 -5.68 -3.80 -528.701767 3 1 iter: 26 14:40:46 -6.04 -4.04 -528.701704 2 1 iter: 27 14:41:44 -6.26 -4.23 -528.701302 2 1 iter: 28 14:42:44 -6.47 -4.39 -528.701534 2 1 iter: 29 14:43:43 -6.57 -4.41 -528.701084 2 1 iter: 30 14:44:42 -6.74 -4.41 -528.701722 2 1 iter: 31 14:45:41 -6.91 -4.39 -528.700650 2 1 iter: 32 14:46:40 -7.16 -4.25 -528.701197 2 1 iter: 33 14:47:38 -7.27 -4.49 -528.701484 2 1 iter: 34 14:48:31 -7.45 -4.55 -528.701238 2 1 Converged after 34 iterations. Dipole moment: (-57.036090, -52.082855, -0.245555) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +398.430746 Potential: -564.739758 External: +0.000000 XC: -384.933618 Entropy (-ST): -1.939131 Local: +23.510957 -------------------------- Free energy: -529.670804 Extrapolated: -528.701238 Dipole-layer corrected work functions: 5.687460, 6.432453 eV Fermi level: -6.05996 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.12491 0.43794 0 339 -6.10647 0.40948 0 340 -6.02970 0.28329 0 341 -6.00253 0.24016 1 338 -6.12060 0.43142 1 339 -6.07218 0.35369 1 340 -6.05734 0.32898 1 341 -6.02555 0.27655 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, 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 -0.00002 0.01725 -0.38386 1 O 0.00029 -0.01958 0.49980 2 O -0.45520 0.00003 -0.67683 3 O 0.45528 0.00006 -0.67674 4 O 0.00486 0.03004 0.06827 5 O -0.00171 0.11774 0.43129 6 O 0.00645 0.00262 -0.05731 7 O -0.00696 0.00261 -0.05906 8 O -0.01674 0.09373 0.00593 9 O 0.01927 -0.09750 0.08383 10 O -0.19077 0.02497 0.02418 11 O 0.19815 0.02155 0.02509 12 O 0.01252 0.05472 -0.14633 13 O -0.15083 -0.00471 -0.01705 14 O 0.00003 -0.01654 -0.39731 15 O 0.00039 0.02202 0.49912 16 O -0.45385 -0.00638 -0.66085 17 O 0.45387 -0.00657 -0.66093 18 O 0.00169 -0.03144 0.07163 19 O -0.00219 -0.11622 0.36018 20 O -0.00936 0.02281 -0.04364 21 O 0.00920 0.02441 -0.04388 22 O -0.01259 0.08091 0.16713 23 O 0.00851 0.10106 0.07846 24 O 0.26651 0.17950 -0.07662 25 O -0.27026 0.17337 -0.06654 26 O 0.01095 -0.03375 -0.48870 27 O -0.12704 0.60108 0.45823 28 O 0.11849 0.57668 0.44945 29 O -0.00004 0.01148 -0.32530 30 O -0.00054 -0.00303 0.48089 31 O -0.45656 0.00624 -0.66174 32 O 0.45665 0.00640 -0.66175 33 O -0.00117 -0.00311 0.01576 34 O 0.00072 0.04291 0.18613 35 O -0.00511 -0.02861 -0.05333 36 O 0.00498 -0.03026 -0.05350 37 O -0.00832 -0.16271 0.89319 38 O -0.01373 -0.00790 0.78270 39 O 0.27381 -0.17502 -0.05479 40 O -0.27620 -0.17135 -0.04521 41 O -0.11401 -0.70152 0.39896 42 O 0.11601 -0.68988 0.39954 43 O 0.00002 0.00193 1.42461 44 O 0.00013 -0.00169 1.41833 45 O 0.00030 0.00065 1.39796 46 Ru -0.00005 0.00725 1.70005 47 Ru -0.00036 0.00622 -2.39247 48 Ru -0.00075 0.07476 0.32766 49 Ru 0.00142 -0.01749 -0.38891 50 Ru 0.00028 -0.47621 0.00432 51 Ru 0.00646 0.00914 -0.03948 52 Ru -0.00618 0.72701 -0.16694 53 Ru -0.00763 -0.37804 0.35915 54 Ru -0.00006 -0.00600 1.70089 55 Ru -0.00038 0.01216 -2.36005 56 Ru -0.00091 -0.09256 0.35620 57 Ru 0.00033 0.06691 -0.44722 58 Ru 0.00213 0.40683 0.01240 59 Ru 0.00016 -0.05541 -0.10137 60 Ru -0.00622 -0.65037 -0.14818 61 Ru -0.00630 0.26048 -0.69871 62 Ru -0.00005 -0.00048 1.64936 63 Ru -0.00031 -0.01800 -2.36683 64 Ru 0.00191 0.01528 0.31602 65 Ru 0.00008 -0.06617 -0.40901 66 Ru 0.00136 0.05141 -0.10704 67 Ru -0.00063 0.15596 -0.83622 68 O 0.01260 -0.01996 -0.43135 69 O 0.00484 0.15525 0.08341 70 O 0.00469 -0.16124 0.08125 71 O 0.13931 0.00563 -0.02125 72 Ru 0.01157 0.11727 -0.85998 73 Ti -0.00112 -0.09079 0.24190 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O Ru ORu O O OOu O O Ti RuO O Ru O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196915 0.002208 20.164518 ( 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 0.001724 -0.033595 23.390315 ( 0.0000, 0.0000, 0.0000) 9 O 3.195681 -0.019376 22.749664 ( 0.0000, 0.0000, 0.0000) 10 O 1.241300 1.548078 21.425111 ( 0.0000, 0.0000, 0.0000) 11 O 5.152002 1.548026 21.425700 ( 0.0000, 0.0000, 0.0000) 12 O -0.001774 0.033377 25.771898 ( 0.0000, 0.0000, 0.0000) 13 O 4.430337 1.565138 24.593980 ( 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 3.196886 3.102949 20.169631 ( 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 0.001345 3.132935 23.364113 ( 0.0000, 0.0000, 0.0000) 23 O 3.195380 3.123091 22.733574 ( 0.0000, 0.0000, 0.0000) 24 O 1.245030 4.668583 21.407304 ( 0.0000, 0.0000, 0.0000) 25 O 5.150114 4.668730 21.407002 ( 0.0000, 0.0000, 0.0000) 26 O -0.001571 3.077483 25.923730 ( 0.0000, 0.0000, 0.0000) 27 O 4.424887 4.662130 24.739092 ( 0.0000, 0.0000, 0.0000) 28 O 1.970888 4.663894 24.739349 ( 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 3.198620 6.217925 20.177543 ( 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 0.000979 6.236576 23.420829 ( 0.0000, 0.0000, 0.0000) 38 O 3.199278 6.217635 22.580117 ( 0.0000, 0.0000, 0.0000) 39 O 1.245865 7.771529 21.408248 ( 0.0000, 0.0000, 0.0000) 40 O 5.149313 7.771697 21.407985 ( 0.0000, 0.0000, 0.0000) 41 O 4.419054 7.750451 24.750880 ( 0.0000, 0.0000, 0.0000) 42 O 1.975821 7.750337 24.751420 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000541 -0.018318 21.424901 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195947 1.549508 21.472448 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197507 0.003131 24.860302 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000757 1.589619 24.704912 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000590 3.122999 21.405982 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197357 4.648771 21.449102 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197930 3.096827 24.871287 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000646 4.582914 24.720941 ( 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 3.197465 7.787385 21.450355 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000218 7.794147 24.689420 ( 0.0000, 0.0000, 0.0000) 68 O 3.190429 6.189322 26.872619 ( 0.0000, 0.0000, 0.0000) 69 O 3.190398 2.955566 26.571138 ( 0.0000, 0.0000, 0.0000) 70 O 3.197325 0.157970 26.561879 ( 0.0000, 0.0000, 0.0000) 71 O 1.965598 1.563322 24.594126 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196741 6.211171 25.145753 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000022 6.216983 21.449589 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:50:55 -1.63 +inf -529.773787 4 1 iter: 2 14:51:54 -1.48 -2.19 -591.114020 37 1 iter: 3 14:52:52 -1.83 -1.29 -529.396364 30 1 iter: 4 14:53:51 -2.39 -2.19 -529.199013 4 1 iter: 5 14:54:50 -3.23 -2.30 -528.954960 3 1 iter: 6 14:55:49 -3.43 -2.50 -528.881167 3 1 iter: 7 14:56:49 -3.59 -2.81 -528.883664 2 1 iter: 8 14:57:48 -4.11 -2.93 -528.891495 2 1 iter: 9 14:58:47 -4.10 -2.66 -528.864252 3 1 iter: 10 14:59:46 -4.03 -2.99 -528.902955 2 1 iter: 11 15:00:45 -4.46 -2.83 -528.877024 2 1 iter: 12 15:01:44 -4.50 -3.10 -528.856345 3 1 iter: 13 15:02:43 -4.49 -3.11 -528.857776 3 1 iter: 14 15:03:43 -4.75 -3.13 -528.858337 2 1 iter: 15 15:04:42 -4.96 -3.44 -528.859414 2 1 iter: 16 15:05:40 -5.26 -3.63 -528.860749 2 1 iter: 17 15:06:39 -5.32 -3.79 -528.864457 2 1 iter: 18 15:07:38 -5.79 -3.59 -528.858559 3 1 iter: 19 15:08:38 -6.03 -3.77 -528.860520 3 1 iter: 20 15:09:37 -6.23 -3.87 -528.860976 2 1 iter: 21 15:10:36 -6.13 -3.99 -528.860936 2 1 iter: 22 15:11:35 -6.08 -4.05 -528.859985 2 1 iter: 23 15:12:34 -6.41 -4.19 -528.860803 2 1 iter: 24 15:13:33 -6.91 -4.40 -528.860063 2 1 iter: 25 15:14:32 -7.00 -4.41 -528.860416 2 1 iter: 26 15:15:27 -7.26 -4.24 -528.860427 2 1 iter: 27 15:16:22 -7.49 -4.59 -528.860666 2 1 Converged after 27 iterations. Dipole moment: (-56.991842, -52.649882, -0.272083) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +396.649647 Potential: -563.271333 External: +0.000000 XC: -384.815292 Entropy (-ST): -1.934078 Local: +23.543351 -------------------------- Free energy: -529.827705 Extrapolated: -528.860666 Dipole-layer corrected work functions: 5.685793, 6.511270 eV Fermi level: -6.09853 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.15058 0.41817 0 339 -6.15019 0.41757 0 340 -6.06422 0.27671 0 341 -6.05284 0.25848 1 338 -6.16410 0.43886 1 339 -6.11121 0.35443 1 340 -6.09364 0.32519 1 341 -6.07229 0.28985 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, 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 -0.00001 0.02047 -0.38177 1 O 0.00022 -0.02197 0.49597 2 O -0.45450 -0.00048 -0.67681 3 O 0.45458 -0.00044 -0.67674 4 O 0.00320 0.03094 0.03942 5 O -0.00181 0.06957 0.43097 6 O 0.00493 0.00212 -0.05390 7 O -0.00540 0.00206 -0.05546 8 O -0.01523 0.03577 -0.08874 9 O 0.01504 -0.08746 0.07543 10 O -0.16328 0.01441 0.02866 11 O 0.17364 0.01367 0.02721 12 O 0.00602 -0.04183 -0.08040 13 O -0.01903 -0.04096 -0.04051 14 O 0.00002 -0.02039 -0.39184 15 O 0.00039 0.02352 0.49630 16 O -0.45329 -0.00573 -0.66156 17 O 0.45330 -0.00591 -0.66163 18 O 0.00104 -0.03503 0.04963 19 O -0.00210 -0.07062 0.35811 20 O -0.00845 0.02094 -0.03998 21 O 0.00830 0.02250 -0.04018 22 O -0.00976 0.10294 0.06870 23 O 0.00810 0.08420 0.06261 24 O 0.12561 0.21591 -0.02958 25 O -0.13167 0.21135 -0.02380 26 O 0.00192 -0.06406 -0.48298 27 O 0.05341 0.27525 0.31853 28 O -0.06301 0.26990 0.30201 29 O -0.00003 0.01102 -0.32970 30 O -0.00053 -0.00254 0.47735 31 O -0.45556 0.00605 -0.66237 32 O 0.45563 0.00620 -0.66238 33 O -0.00142 -0.00318 0.02263 34 O 0.00038 0.04264 0.26782 35 O -0.00421 -0.02618 -0.04982 36 O 0.00412 -0.02772 -0.04987 37 O -0.00003 -0.21304 0.44720 38 O -0.00940 -0.00927 0.60938 39 O 0.12433 -0.22108 -0.00070 40 O -0.12917 -0.21843 0.00462 41 O 0.02747 -0.29651 0.33295 42 O -0.02987 -0.28714 0.33243 43 O -0.00000 0.00197 1.42137 44 O 0.00013 -0.00246 1.41588 45 O 0.00025 0.00142 1.39770 46 Ru -0.00004 0.00686 1.69625 47 Ru -0.00032 0.00508 -2.38737 48 Ru -0.00058 0.07720 0.32899 49 Ru 0.00124 -0.01972 -0.37153 50 Ru 0.00140 -0.14087 -0.03318 51 Ru 0.00646 0.00927 -0.01462 52 Ru -0.00216 0.08446 0.12702 53 Ru -0.00688 -0.08424 0.19200 54 Ru -0.00005 -0.00678 1.69651 55 Ru -0.00034 0.00956 -2.35272 56 Ru -0.00093 -0.09506 0.35757 57 Ru 0.00028 0.06516 -0.44091 58 Ru 0.00154 0.10890 0.06050 59 Ru -0.00010 0.11596 0.02121 60 Ru -0.00620 0.04204 0.14654 61 Ru -0.00382 0.18229 -0.40698 62 Ru -0.00005 0.00038 1.65028 63 Ru -0.00021 -0.01406 -2.36076 64 Ru 0.00186 0.01535 0.33172 65 Ru 0.00011 -0.06121 -0.40189 66 Ru 0.00125 -0.12189 0.01285 67 Ru 0.00048 0.03284 -0.40546 68 O 0.01295 -0.00487 -1.20510 69 O 0.00300 0.13697 -0.13823 70 O 0.00276 -0.15178 -0.14969 71 O 0.00767 -0.03070 -0.04492 72 Ru 0.00519 -0.00393 0.07147 73 Ti -0.00071 -0.07772 0.14536 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O Ru ORu O O ORu O O Ti RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197059 0.003305 20.166380 ( 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 0.001142 -0.031224 23.388236 ( 0.0000, 0.0000, 0.0000) 9 O 3.196306 -0.022817 22.752566 ( 0.0000, 0.0000, 0.0000) 10 O 1.234924 1.548768 21.426111 ( 0.0000, 0.0000, 0.0000) 11 O 5.158722 1.548649 21.426687 ( 0.0000, 0.0000, 0.0000) 12 O -0.001453 0.033245 25.768245 ( 0.0000, 0.0000, 0.0000) 13 O 4.427681 1.564222 24.592873 ( 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 3.196934 3.101737 20.171768 ( 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 0.000944 3.136239 23.367977 ( 0.0000, 0.0000, 0.0000) 23 O 3.195689 3.126524 22.736110 ( 0.0000, 0.0000, 0.0000) 24 O 1.251867 4.676032 21.405472 ( 0.0000, 0.0000, 0.0000) 25 O 5.143076 4.675985 21.405450 ( 0.0000, 0.0000, 0.0000) 26 O -0.001375 3.075485 25.906041 ( 0.0000, 0.0000, 0.0000) 27 O 4.424190 4.677430 24.752758 ( 0.0000, 0.0000, 0.0000) 28 O 1.971279 4.678773 24.752501 ( 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 3.198570 6.217810 20.178244 ( 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 0.000858 6.229332 23.443876 ( 0.0000, 0.0000, 0.0000) 38 O 3.198820 6.217315 22.605154 ( 0.0000, 0.0000, 0.0000) 39 O 1.252767 7.764027 21.407383 ( 0.0000, 0.0000, 0.0000) 40 O 5.142259 7.764307 21.407382 ( 0.0000, 0.0000, 0.0000) 41 O 4.417811 7.733377 24.764475 ( 0.0000, 0.0000, 0.0000) 42 O 1.977045 7.733648 24.765007 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000508 -0.028758 21.424292 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196188 1.549826 21.471688 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197366 0.016077 24.858446 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000489 1.582038 24.714286 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000525 3.131663 21.407554 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197358 4.650421 21.448273 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197708 3.087666 24.870052 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000458 4.591361 24.701583 ( 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 3.197513 7.785553 21.449260 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000220 7.796771 24.668123 ( 0.0000, 0.0000, 0.0000) 68 O 3.190866 6.188845 26.850617 ( 0.0000, 0.0000, 0.0000) 69 O 3.190558 2.960736 26.571367 ( 0.0000, 0.0000, 0.0000) 70 O 3.197457 0.152375 26.561739 ( 0.0000, 0.0000, 0.0000) 71 O 1.967839 1.562777 24.592856 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197055 6.212813 25.123091 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000010 6.213915 21.456409 ( 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 15:18:46 -1.64 +inf -531.517857 4 1 iter: 2 15:19:45 -1.01 -1.96 -667.414954 37 1 iter: 3 15:20:44 -1.42 -1.12 -530.633368 35 1 iter: 4 15:21:43 -1.99 -1.99 -529.759931 32 1 iter: 5 15:22:43 -2.78 -2.14 -529.040863 4 1 iter: 6 15:23:42 -3.06 -2.68 -529.003820 3 1 iter: 7 15:24:41 -3.53 -2.88 -528.975822 3 1 iter: 8 15:25:40 -3.90 -2.99 -528.977228 2 1 iter: 9 15:26:39 -4.17 -2.76 -528.972951 3 1 iter: 10 15:27:38 -4.20 -2.99 -528.977222 3 1 iter: 11 15:28:37 -4.22 -2.95 -528.993555 3 1 iter: 12 15:29:37 -4.50 -2.94 -528.974463 3 1 iter: 13 15:30:36 -4.49 -3.13 -528.976220 2 1 iter: 14 15:31:34 -4.41 -3.12 -528.956918 3 1 iter: 15 15:32:33 -4.66 -3.26 -528.959187 2 1 iter: 16 15:33:32 -4.95 -3.49 -528.968090 3 1 iter: 17 15:34:32 -5.33 -3.29 -528.962777 3 1 iter: 18 15:35:31 -5.53 -3.66 -528.959016 3 1 iter: 19 15:36:30 -5.81 -3.69 -528.960898 2 1 iter: 20 15:37:29 -5.91 -3.87 -528.962862 2 1 iter: 21 15:38:28 -6.23 -3.70 -528.960551 2 1 iter: 22 15:39:28 -6.15 -3.95 -528.960615 2 1 iter: 23 15:40:26 -6.00 -4.04 -528.962023 3 1 iter: 24 15:41:19 -6.03 -3.97 -528.961460 2 1 iter: 25 15:42:18 -6.24 -3.96 -528.960238 2 1 iter: 26 15:43:17 -6.74 -4.15 -528.960841 2 1 iter: 27 15:44:16 -6.87 -4.46 -528.960648 2 1 iter: 28 15:45:15 -6.78 -4.53 -528.960006 2 1 iter: 29 15:46:14 -7.29 -4.25 -528.960602 2 1 iter: 30 15:47:13 -7.44 -4.50 -528.960600 2 1 Converged after 30 iterations. Dipole moment: (-56.930357, -52.775101, -0.279585) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +398.670536 Potential: -564.967223 External: +0.000000 XC: -385.252505 Entropy (-ST): -1.924906 Local: +23.551045 -------------------------- Free energy: -529.923053 Extrapolated: -528.960600 Dipole-layer corrected work functions: 5.685829, 6.534067 eV Fermi level: -6.10995 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16719 0.42621 0 339 -6.14728 0.39484 0 340 -6.07620 0.27761 0 341 -6.07049 0.26842 1 338 -6.18046 0.44621 1 339 -6.12232 0.35393 1 340 -6.10557 0.32603 1 341 -6.09004 0.30026 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, 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 -0.00001 0.02270 -0.38250 1 O 0.00013 -0.02274 0.49105 2 O -0.45554 -0.00039 -0.67681 3 O 0.45560 -0.00033 -0.67677 4 O 0.00196 0.01698 0.04011 5 O -0.00168 0.02320 0.42057 6 O 0.00199 0.00204 -0.05227 7 O -0.00239 0.00189 -0.05361 8 O -0.01123 -0.01635 -0.17932 9 O 0.01016 -0.09185 0.06221 10 O -0.07701 0.00258 0.04418 11 O 0.07982 0.00549 0.04165 12 O 0.00248 -0.09051 -0.00612 13 O 0.05293 -0.03675 -0.03733 14 O -0.00000 -0.02301 -0.38922 15 O 0.00038 0.02460 0.49204 16 O -0.45461 -0.00522 -0.66231 17 O 0.45463 -0.00537 -0.66238 18 O 0.00044 -0.02090 0.05311 19 O -0.00192 -0.02915 0.36048 20 O -0.00800 0.01907 -0.03833 21 O 0.00788 0.02055 -0.03850 22 O -0.00624 0.10900 -0.04740 23 O 0.00878 0.08660 0.04771 24 O 0.01542 0.18952 -0.00779 25 O -0.01894 0.18624 -0.00444 26 O 0.00133 -0.04758 -0.44638 27 O 0.16610 0.02689 0.23122 28 O -0.17341 0.02001 0.22009 29 O -0.00002 0.00874 -0.33597 30 O -0.00049 -0.00316 0.47356 31 O -0.45626 0.00533 -0.66321 32 O 0.45630 0.00546 -0.66322 33 O -0.00196 -0.00314 0.02800 34 O -0.00010 0.03842 0.32580 35 O -0.00350 -0.02411 -0.04847 36 O 0.00346 -0.02549 -0.04837 37 O -0.00629 -0.20986 -0.00458 38 O -0.00767 -0.01135 0.42493 39 O 0.00202 -0.23665 0.02265 40 O -0.00465 -0.23588 0.02496 41 O 0.16811 0.08432 0.17813 42 O -0.16828 0.09176 0.17255 43 O -0.00002 0.00194 1.41758 44 O 0.00013 -0.00182 1.41266 45 O 0.00019 0.00088 1.39761 46 Ru -0.00003 0.00704 1.69459 47 Ru -0.00027 0.00505 -2.38470 48 Ru -0.00039 0.07930 0.33767 49 Ru 0.00104 -0.01784 -0.35475 50 Ru 0.00128 0.09867 -0.05449 51 Ru 0.00641 0.00788 0.01097 52 Ru -0.00027 -0.35729 0.16994 53 Ru -0.00553 0.10472 -0.01781 54 Ru -0.00004 -0.00683 1.69437 55 Ru -0.00030 0.00606 -2.35159 56 Ru -0.00095 -0.09684 0.36720 57 Ru 0.00022 0.06861 -0.42984 58 Ru 0.00034 -0.09054 0.08188 59 Ru -0.00105 0.18309 0.12208 60 Ru -0.00549 0.46216 0.17604 61 Ru -0.00213 0.09848 -0.08572 62 Ru -0.00006 0.00006 1.65407 63 Ru -0.00009 -0.01021 -2.35938 64 Ru 0.00177 0.01450 0.34374 65 Ru 0.00011 -0.06310 -0.39359 66 Ru 0.00004 -0.19425 0.11654 67 Ru 0.00113 -0.03917 0.07735 68 O 0.01617 0.00081 -1.16043 69 O -0.00105 0.12868 -0.11877 70 O 0.00202 -0.14016 -0.13193 71 O -0.06075 -0.03216 -0.04288 72 Ru -0.00150 -0.09179 0.23710 73 Ti -0.00025 -0.04564 0.00728 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O Ru ORu O O ORu O O Ti RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197184 0.004206 20.168334 ( 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 0.000597 -0.030002 23.383656 ( 0.0000, 0.0000, 0.0000) 9 O 3.196866 -0.026638 22.755424 ( 0.0000, 0.0000, 0.0000) 10 O 1.229928 1.549226 21.427561 ( 0.0000, 0.0000, 0.0000) 11 O 5.163940 1.549124 21.428092 ( 0.0000, 0.0000, 0.0000) 12 O -0.001204 0.031689 25.766077 ( 0.0000, 0.0000, 0.0000) 13 O 4.426825 1.563175 24.591641 ( 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 3.196970 3.100704 20.174107 ( 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 0.000591 3.140090 23.369321 ( 0.0000, 0.0000, 0.0000) 23 O 3.196041 3.130267 22.738504 ( 0.0000, 0.0000, 0.0000) 24 O 1.256418 4.683738 21.404117 ( 0.0000, 0.0000, 0.0000) 25 O 5.138354 4.683514 21.404334 ( 0.0000, 0.0000, 0.0000) 26 O -0.001205 3.073559 25.887466 ( 0.0000, 0.0000, 0.0000) 27 O 4.426545 4.687530 24.765326 ( 0.0000, 0.0000, 0.0000) 28 O 1.968630 4.688440 24.764599 ( 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 3.198503 6.217684 20.179158 ( 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 0.000618 6.221303 23.457609 ( 0.0000, 0.0000, 0.0000) 38 O 3.198377 6.216914 22.627907 ( 0.0000, 0.0000, 0.0000) 39 O 1.257095 7.755307 21.407147 ( 0.0000, 0.0000, 0.0000) 40 O 5.137807 7.755666 21.407349 ( 0.0000, 0.0000, 0.0000) 41 O 4.420063 7.724504 24.775690 ( 0.0000, 0.0000, 0.0000) 42 O 1.974806 7.725145 24.776098 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000470 -0.033701 21.423016 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196450 1.550148 21.471489 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197268 0.018220 24.858662 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000228 1.578950 24.719368 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000482 3.135679 21.409911 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197337 4.654325 21.449995 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197481 3.089390 24.870666 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000300 4.598426 24.688482 ( 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 3.197538 7.781326 21.450743 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000204 7.797672 24.656935 ( 0.0000, 0.0000, 0.0000) 68 O 3.191421 6.188510 26.823449 ( 0.0000, 0.0000, 0.0000) 69 O 3.190635 2.966170 26.571014 ( 0.0000, 0.0000, 0.0000) 70 O 3.197579 0.146519 26.560921 ( 0.0000, 0.0000, 0.0000) 71 O 1.968319 1.562014 24.591421 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197225 6.212249 25.106581 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000035 6.211307 21.460498 ( 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 15:49:37 -1.91 +inf -533.095500 4 1 iter: 2 15:50:36 -0.55 -1.86 -769.055120 37 1 iter: 3 15:51:36 -1.30 -1.01 -536.234039 38 1 iter: 4 15:52:35 -1.63 -1.64 -529.548207 37 1 iter: 5 15:53:34 -2.24 -2.48 -529.581379 3 1 iter: 6 15:54:33 -2.84 -2.32 -529.242513 3 1 iter: 7 15:55:32 -3.10 -2.59 -529.066822 3 1 iter: 8 15:56:31 -3.52 -2.85 -529.070269 3 1 iter: 9 15:57:30 -3.67 -2.66 -529.044350 3 1 iter: 10 15:58:30 -3.76 -3.02 -529.093353 3 1 iter: 11 15:59:29 -4.08 -2.75 -529.022616 3 1 iter: 12 16:00:28 -4.35 -2.98 -529.024867 3 1 iter: 13 16:01:27 -4.38 -2.99 -529.033892 3 1 iter: 14 16:02:26 -4.60 -3.07 -529.031307 3 1 iter: 15 16:03:25 -4.65 -3.20 -529.020115 3 1 iter: 16 16:04:24 -4.70 -3.54 -529.025145 2 1 iter: 17 16:05:19 -4.88 -3.41 -529.024030 3 1 iter: 18 16:06:16 -5.16 -3.36 -529.018261 3 1 iter: 19 16:07:15 -5.49 -3.73 -529.019521 2 1 iter: 20 16:08:14 -5.86 -3.87 -529.021591 2 1 iter: 21 16:09:14 -6.05 -3.68 -529.019220 2 1 iter: 22 16:10:13 -6.30 -3.94 -529.019743 2 1 iter: 23 16:11:12 -6.78 -3.92 -529.020105 2 1 iter: 24 16:12:11 -6.97 -3.84 -529.020213 2 1 iter: 25 16:13:10 -6.97 -3.81 -529.020459 2 1 iter: 26 16:14:09 -7.08 -3.79 -529.020021 2 1 iter: 27 16:15:09 -7.25 -3.84 -529.020289 2 1 iter: 28 16:16:08 -7.29 -3.83 -529.019912 2 1 iter: 29 16:17:07 -7.01 -3.89 -529.018609 2 1 iter: 30 16:18:07 -6.93 -4.04 -529.019789 2 1 iter: 31 16:19:06 -7.23 -3.87 -529.020115 2 1 iter: 32 16:20:05 -6.67 -3.83 -529.018739 2 1 iter: 33 16:21:04 -6.39 -4.16 -529.019075 2 1 iter: 34 16:22:03 -6.53 -4.14 -529.019052 2 1 iter: 35 16:23:02 -6.66 -4.26 -529.018741 2 1 iter: 36 16:24:01 -6.83 -4.34 -529.019033 2 1 iter: 37 16:25:01 -7.02 -4.18 -529.019121 2 1 iter: 38 16:26:00 -7.08 -4.41 -529.017929 2 1 iter: 39 16:26:59 -7.08 -4.14 -529.019127 2 1 iter: 40 16:27:58 -7.27 -4.35 -529.018329 2 1 iter: 41 16:28:57 -7.32 -4.41 -529.018682 2 1 iter: 42 16:29:56 -7.40 -4.97 -529.018495 2 1 Converged after 42 iterations. Dipole moment: (-56.869646, -52.314995, -0.275830) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.359478 Potential: -567.217063 External: +0.000000 XC: -385.751092 Entropy (-ST): -1.916492 Local: +23.548428 -------------------------- Free energy: -529.976741 Extrapolated: -529.018495 Dipole-layer corrected work functions: 5.685839, 6.522684 eV Fermi level: -6.10426 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16507 0.43167 0 339 -6.13148 0.37843 0 340 -6.07711 0.28836 0 341 -6.06100 0.26234 1 338 -6.17863 0.45186 1 339 -6.11613 0.35310 1 340 -6.10185 0.32931 1 341 -6.08666 0.30407 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, 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 -0.00000 0.02319 -0.38323 1 O 0.00007 -0.02184 0.48979 2 O -0.45589 -0.00037 -0.67605 3 O 0.45595 -0.00031 -0.67600 4 O 0.00087 0.00067 0.06773 5 O -0.00144 -0.00485 0.40974 6 O -0.00141 0.00201 -0.05104 7 O 0.00105 0.00177 -0.05216 8 O -0.00689 -0.06722 -0.20378 9 O 0.00525 -0.09312 0.03856 10 O -0.00358 -0.00069 0.06363 11 O 0.00397 0.00183 0.06269 12 O 0.00240 -0.05840 0.04244 13 O 0.04789 -0.01420 -0.01650 14 O -0.00001 -0.02375 -0.38788 15 O 0.00038 0.02408 0.49094 16 O -0.45530 -0.00490 -0.66226 17 O 0.45532 -0.00504 -0.66233 18 O 0.00053 -0.00247 0.07833 19 O -0.00174 -0.00602 0.36801 20 O -0.00836 0.01769 -0.03728 21 O 0.00828 0.01904 -0.03748 22 O -0.00338 0.08921 -0.11558 23 O 0.00754 0.09424 0.03751 24 O -0.06417 0.09541 0.00531 25 O 0.06388 0.09409 0.00749 26 O 0.00344 -0.05784 -0.31791 27 O 0.16476 -0.10619 0.12135 28 O -0.16916 -0.11281 0.11133 29 O -0.00003 0.00595 -0.33959 30 O -0.00045 -0.00362 0.47307 31 O -0.45639 0.00492 -0.66325 32 O 0.45644 0.00501 -0.66325 33 O -0.00266 -0.00186 0.03449 34 O -0.00061 0.03155 0.33451 35 O -0.00358 -0.02268 -0.04762 36 O 0.00361 -0.02383 -0.04744 37 O -0.00523 -0.16298 -0.26498 38 O -0.00609 -0.01154 0.31459 39 O -0.08806 -0.15089 0.03396 40 O 0.08857 -0.15329 0.03380 41 O 0.21724 0.23878 0.06950 42 O -0.21747 0.24368 0.06180 43 O -0.00004 0.00161 1.41187 44 O 0.00012 -0.00096 1.40731 45 O 0.00014 0.00031 1.39561 46 Ru -0.00002 0.00719 1.69390 47 Ru -0.00021 0.00494 -2.37873 48 Ru -0.00030 0.07824 0.35601 49 Ru 0.00090 -0.01405 -0.34615 50 Ru 0.00046 0.14296 -0.04818 51 Ru 0.00483 0.00276 0.03403 52 Ru 0.00045 -0.43325 0.11875 53 Ru -0.00419 0.09193 -0.18871 54 Ru -0.00003 -0.00681 1.69337 55 Ru -0.00028 0.00309 -2.34995 56 Ru -0.00102 -0.09587 0.38689 57 Ru 0.00016 0.07360 -0.41793 58 Ru -0.00067 -0.12264 0.05951 59 Ru -0.00121 0.14698 0.16210 60 Ru -0.00371 0.46198 0.11168 61 Ru -0.00167 0.04229 0.12838 62 Ru -0.00005 -0.00021 1.65728 63 Ru -0.00001 -0.00694 -2.35746 64 Ru 0.00170 0.01386 0.35659 65 Ru 0.00006 -0.06838 -0.38736 66 Ru -0.00077 -0.16008 0.16648 67 Ru 0.00122 -0.02515 0.31877 68 O -0.00959 -0.00738 -0.73453 69 O -0.00621 0.12727 -0.04669 70 O 0.00168 -0.13418 -0.06005 71 O -0.05335 -0.01486 -0.02283 72 Ru -0.00504 -0.06188 -0.01651 73 Ti -0.00050 -0.00456 -0.08287 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O Ru ORu O O ORu O O Ti RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197306 0.004916 20.171536 ( 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 0.000012 -0.030383 23.375864 ( 0.0000, 0.0000, 0.0000) 9 O 3.197435 -0.031756 22.758521 ( 0.0000, 0.0000, 0.0000) 10 O 1.225825 1.549621 21.430133 ( 0.0000, 0.0000, 0.0000) 11 O 5.168237 1.549570 21.430621 ( 0.0000, 0.0000, 0.0000) 12 O -0.000928 0.029620 25.765149 ( 0.0000, 0.0000, 0.0000) 13 O 4.426691 1.562180 24.590416 ( 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 3.197015 3.099863 20.177818 ( 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 0.000230 3.144959 23.368133 ( 0.0000, 0.0000, 0.0000) 23 O 3.196482 3.135392 22.741276 ( 0.0000, 0.0000, 0.0000) 24 O 1.258984 4.691648 21.403033 ( 0.0000, 0.0000, 0.0000) 25 O 5.135652 4.691253 21.403499 ( 0.0000, 0.0000, 0.0000) 26 O -0.000968 3.070711 25.866046 ( 0.0000, 0.0000, 0.0000) 27 O 4.431336 4.694230 24.778137 ( 0.0000, 0.0000, 0.0000) 28 O 1.963519 4.694625 24.776814 ( 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 3.198390 6.217548 20.180633 ( 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 0.000319 6.211558 23.464046 ( 0.0000, 0.0000, 0.0000) 38 O 3.197873 6.216349 22.653475 ( 0.0000, 0.0000, 0.0000) 39 O 1.258971 7.745485 21.407560 ( 0.0000, 0.0000, 0.0000) 40 O 5.135850 7.745849 21.407930 ( 0.0000, 0.0000, 0.0000) 41 O 4.426075 7.721246 24.786426 ( 0.0000, 0.0000, 0.0000) 42 O 1.968801 7.722291 24.786575 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000434 -0.035788 21.421112 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196760 1.550446 21.472060 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197187 0.012818 24.860167 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000074 1.577274 24.719591 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000462 3.137315 21.412865 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197296 4.659974 21.454559 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197223 3.098170 24.872309 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000127 4.605292 24.680071 ( 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 3.197543 7.775147 21.455247 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000169 7.798286 24.653575 ( 0.0000, 0.0000, 0.0000) 68 O 3.191542 6.187990 26.790467 ( 0.0000, 0.0000, 0.0000) 69 O 3.190560 2.973332 26.570702 ( 0.0000, 0.0000, 0.0000) 70 O 3.197718 0.138890 26.559953 ( 0.0000, 0.0000, 0.0000) 71 O 1.968030 1.561227 24.589896 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197276 6.211058 25.087803 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000068 6.209153 21.462226 ( 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 16:32:14 -1.89 +inf -534.250525 4 1 iter: 2 16:33:13 -0.38 -1.80 -837.296777 35 1 iter: 3 16:34:12 -1.18 -0.97 -542.755611 38 1 iter: 4 16:35:11 -1.42 -1.53 -530.283524 36 1 iter: 5 16:36:10 -2.22 -2.14 -529.601330 3 1 iter: 6 16:37:09 -2.45 -2.41 -530.019855 4 1 iter: 7 16:38:08 -2.91 -2.15 -529.149801 2 1 iter: 8 16:39:07 -3.29 -2.75 -529.099228 2 1 iter: 9 16:40:06 -3.48 -2.89 -529.091171 3 1 iter: 10 16:41:05 -3.67 -3.01 -529.078336 2 1 iter: 11 16:42:04 -3.94 -3.11 -529.076505 3 1 iter: 12 16:43:03 -4.04 -2.90 -529.072428 2 1 iter: 13 16:44:02 -4.34 -3.26 -529.081345 3 1 iter: 14 16:45:01 -4.58 -3.17 -529.070150 3 1 iter: 15 16:46:00 -4.52 -3.20 -529.082987 3 1 iter: 16 16:46:59 -4.90 -3.10 -529.076821 2 1 iter: 17 16:47:58 -4.95 -3.28 -529.076661 3 1 iter: 18 16:48:57 -5.12 -3.17 -529.068397 3 1 iter: 19 16:49:56 -5.48 -3.69 -529.072627 2 1 iter: 20 16:50:55 -5.60 -3.45 -529.069917 2 1 iter: 21 16:51:54 -6.19 -3.60 -529.070777 2 1 iter: 22 16:52:54 -6.50 -3.55 -529.070332 2 1 iter: 23 16:53:53 -6.67 -3.58 -529.070269 2 1 iter: 24 16:54:52 -6.15 -3.59 -529.066089 2 1 iter: 25 16:55:48 -6.37 -3.85 -529.068592 3 1 iter: 26 16:56:43 -6.71 -3.80 -529.069153 2 1 iter: 27 16:57:42 -7.08 -3.73 -529.068958 2 1 iter: 28 16:58:41 -6.04 -3.76 -529.069308 2 1 iter: 29 16:59:41 -5.96 -3.77 -529.068300 3 1 iter: 30 17:00:40 -5.99 -4.04 -529.066497 2 1 iter: 31 17:01:39 -6.59 -4.16 -529.066943 2 1 iter: 32 17:02:38 -7.33 -4.39 -529.067419 2 1 iter: 33 17:03:38 -7.11 -4.37 -529.066635 2 1 iter: 34 17:04:37 -7.29 -4.47 -529.066606 2 1 iter: 35 17:05:36 -7.61 -4.45 -529.066915 2 1 Converged after 35 iterations. Dipole moment: (-56.807018, -51.235811, -0.268738) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.802618 Potential: -569.262575 External: +0.000000 XC: -386.201233 Entropy (-ST): -1.909270 Local: +23.548910 -------------------------- Free energy: -530.021551 Extrapolated: -529.066915 Dipole-layer corrected work functions: 5.686132, 6.501459 eV Fermi level: -6.09380 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.15734 0.43581 0 339 -6.11293 0.36514 0 340 -6.07166 0.29659 0 341 -6.04701 0.25675 1 338 -6.17187 0.45723 1 339 -6.10471 0.35151 1 340 -6.09281 0.33170 1 341 -6.07772 0.30660 Gap: 0.012 eV Transition (v -> c): (s=0, k=1, 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 -0.00001 0.02246 -0.38639 1 O 0.00001 -0.01916 0.48982 2 O -0.45575 -0.00064 -0.67676 3 O 0.45576 -0.00059 -0.67674 4 O -0.00016 -0.02384 0.10438 5 O -0.00125 -0.01525 0.40024 6 O -0.00600 0.00197 -0.04818 7 O 0.00570 0.00165 -0.04914 8 O -0.00209 -0.08568 -0.13807 9 O -0.00031 -0.06368 0.00054 10 O 0.06819 0.00012 0.06185 11 O -0.06623 0.00242 0.06137 12 O 0.00246 0.01978 0.08269 13 O 0.00719 0.01264 0.01621 14 O -0.00002 -0.02330 -0.38848 15 O 0.00039 0.02147 0.49105 16 O -0.45543 -0.00470 -0.66384 17 O 0.45545 -0.00480 -0.66390 18 O 0.00140 0.02689 0.10344 19 O -0.00163 -0.00148 0.38336 20 O -0.00824 0.01720 -0.03651 21 O 0.00816 0.01838 -0.03673 22 O -0.00216 0.04127 -0.11674 23 O 0.00736 0.07848 0.01764 24 O -0.09736 -0.00395 0.01778 25 O 0.09984 -0.00188 0.01847 26 O 0.00150 -0.02993 -0.16112 27 O 0.14061 -0.22287 -0.00112 28 O -0.13823 -0.22470 -0.00600 29 O -0.00004 0.00268 -0.34137 30 O -0.00037 -0.00346 0.47396 31 O -0.45600 0.00490 -0.66483 32 O 0.45603 0.00496 -0.66483 33 O -0.00357 0.00006 0.00930 34 O -0.00096 0.02197 0.31390 35 O -0.00308 -0.02204 -0.04678 36 O 0.00314 -0.02295 -0.04654 37 O -0.00256 -0.00053 -0.40233 38 O -0.00271 -0.01199 0.31332 39 O -0.12824 -0.03111 0.04021 40 O 0.13116 -0.03329 0.03867 41 O 0.18920 0.27542 -0.03549 42 O -0.19046 0.27478 -0.04413 43 O -0.00006 0.00148 1.40654 44 O 0.00011 -0.00076 1.40275 45 O 0.00009 0.00024 1.39451 46 Ru -0.00002 0.00751 1.69148 47 Ru -0.00014 0.00415 -2.37462 48 Ru -0.00019 0.07413 0.39179 49 Ru 0.00076 -0.00859 -0.34202 50 Ru -0.00054 0.09166 -0.04264 51 Ru 0.00275 -0.00365 0.05428 52 Ru 0.00032 -0.26495 0.02548 53 Ru -0.00246 -0.03724 -0.31550 54 Ru -0.00004 -0.00753 1.69046 55 Ru -0.00025 -0.00027 -2.35146 56 Ru -0.00110 -0.09260 0.42341 57 Ru 0.00017 0.07940 -0.40748 58 Ru -0.00089 -0.06757 0.00177 59 Ru -0.00076 0.05584 0.15178 60 Ru -0.00188 0.20219 0.01497 61 Ru -0.00173 0.05159 0.26097 62 Ru -0.00001 0.00014 1.65774 63 Ru 0.00005 -0.00261 -2.35943 64 Ru 0.00151 0.01371 0.38030 65 Ru 0.00003 -0.07485 -0.38600 66 Ru -0.00093 -0.06632 0.16253 67 Ru 0.00039 -0.04518 0.37967 68 O 0.02637 -0.01373 -0.14313 69 O -0.00794 0.11202 0.03809 70 O 0.00142 -0.12296 0.03484 71 O -0.00956 0.00676 0.00972 72 Ru -0.00627 0.02822 -0.43714 73 Ti -0.00082 0.03107 -0.13941 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O Ru Ru O O ORu O O Ti RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197395 0.004950 20.176131 ( 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 -0.000477 -0.032351 23.367405 ( 0.0000, 0.0000, 0.0000) 9 O 3.197860 -0.036843 22.760848 ( 0.0000, 0.0000, 0.0000) 10 O 1.224061 1.549937 21.433283 ( 0.0000, 0.0000, 0.0000) 11 O 5.170207 1.549973 21.433723 ( 0.0000, 0.0000, 0.0000) 12 O -0.000670 0.028562 25.766080 ( 0.0000, 0.0000, 0.0000) 13 O 4.426669 1.561663 24.589833 ( 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 3.197080 3.099798 20.182754 ( 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 -0.000095 3.149458 23.365070 ( 0.0000, 0.0000, 0.0000) 23 O 3.196973 3.140808 22.743717 ( 0.0000, 0.0000, 0.0000) 24 O 1.259057 4.697626 21.402592 ( 0.0000, 0.0000, 0.0000) 25 O 5.135523 4.697148 21.403260 ( 0.0000, 0.0000, 0.0000) 26 O -0.000775 3.068052 25.846440 ( 0.0000, 0.0000, 0.0000) 27 O 4.437868 4.694690 24.787830 ( 0.0000, 0.0000, 0.0000) 28 O 1.956800 4.694675 24.785963 ( 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 3.198230 6.217447 20.181843 ( 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 0.000048 6.204497 23.461054 ( 0.0000, 0.0000, 0.0000) 38 O 3.197447 6.215670 22.679757 ( 0.0000, 0.0000, 0.0000) 39 O 1.257899 7.737436 21.408709 ( 0.0000, 0.0000, 0.0000) 40 O 5.136917 7.737772 21.409178 ( 0.0000, 0.0000, 0.0000) 41 O 4.434328 7.724119 24.793876 ( 0.0000, 0.0000, 0.0000) 42 O 1.960522 7.725448 24.793657 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000418 -0.035678 21.418758 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197051 1.550599 21.473583 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197132 0.003840 24.862134 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000353 1.574963 24.713461 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000462 3.137339 21.415050 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197251 4.665334 21.460987 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196987 3.108451 24.874218 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000039 4.611732 24.678767 ( 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 3.197530 7.769182 21.461831 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000136 7.797706 24.658239 ( 0.0000, 0.0000, 0.0000) 68 O 3.192402 6.187337 26.761004 ( 0.0000, 0.0000, 0.0000) 69 O 3.190351 2.981057 26.570884 ( 0.0000, 0.0000, 0.0000) 70 O 3.197852 0.130550 26.559611 ( 0.0000, 0.0000, 0.0000) 71 O 1.967682 1.560751 24.588953 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197189 6.210887 25.065948 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000111 6.208119 21.460797 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:07:59 -1.90 +inf -532.391203 4 1 iter: 2 17:08:58 -0.78 -1.90 -740.578785 36 1 iter: 3 17:10:02 -1.32 -1.02 -532.900658 38 1 iter: 4 17:11:01 -1.71 -1.78 -529.463376 35 1 iter: 5 17:12:01 -2.32 -2.53 -529.556567 3 1 iter: 6 17:13:00 -2.91 -2.35 -529.302606 3 1 iter: 7 17:13:59 -3.26 -2.60 -529.135430 3 1 iter: 8 17:14:58 -3.62 -2.96 -529.145422 3 1 iter: 9 17:15:57 -3.79 -2.69 -529.125575 3 1 iter: 10 17:16:56 -3.92 -3.08 -529.132376 3 1 iter: 11 17:17:55 -4.34 -2.99 -529.107502 3 1 iter: 12 17:18:54 -4.51 -3.06 -529.105001 2 1 iter: 13 17:19:54 -4.49 -3.12 -529.118350 3 1 iter: 14 17:20:53 -4.69 -3.16 -529.107007 3 1 iter: 15 17:21:50 -4.80 -3.58 -529.110020 3 1 iter: 16 17:22:44 -5.29 -3.31 -529.106188 3 1 iter: 17 17:23:43 -5.38 -3.76 -529.105271 3 1 iter: 18 17:24:42 -5.74 -3.72 -529.106263 2 1 iter: 19 17:25:42 -6.11 -3.75 -529.105022 2 1 iter: 20 17:26:41 -6.45 -3.96 -529.105902 2 1 iter: 21 17:27:40 -6.59 -3.88 -529.105125 2 1 iter: 22 17:28:39 -6.47 -4.06 -529.104328 2 1 iter: 23 17:29:39 -6.79 -4.22 -529.104524 2 1 iter: 24 17:30:38 -6.91 -4.22 -529.104305 2 1 iter: 25 17:31:36 -7.04 -4.14 -529.104218 2 1 iter: 26 17:32:35 -6.84 -4.36 -529.105010 2 1 iter: 27 17:33:35 -7.22 -4.14 -529.104103 2 1 iter: 28 17:34:34 -7.38 -4.55 -529.104778 2 1 iter: 29 17:35:33 -7.60 -4.40 -529.104523 2 1 Converged after 29 iterations. Dipole moment: (-56.752466, -49.915411, -0.265759) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +404.684475 Potential: -570.034465 External: +0.000000 XC: -386.373543 Entropy (-ST): -1.903391 Local: +23.570706 -------------------------- Free energy: -530.056219 Extrapolated: -529.104523 Dipole-layer corrected work functions: 5.685340, 6.491629 eV Fermi level: -6.08848 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.15439 0.43936 0 339 -6.10330 0.35798 0 340 -6.06990 0.30244 0 341 -6.03901 0.25252 1 338 -6.17023 0.46247 1 339 -6.09804 0.34925 1 340 -6.08673 0.33040 1 341 -6.07326 0.30801 Gap: 0.011 eV Transition (v -> c): (s=0, k=1, 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 -0.00002 0.02087 -0.38742 1 O -0.00004 -0.01589 0.49247 2 O -0.45556 -0.00096 -0.67511 3 O 0.45557 -0.00092 -0.67509 4 O -0.00018 -0.04339 0.14788 5 O -0.00110 -0.01356 0.39368 6 O -0.01219 0.00191 -0.04074 7 O 0.01194 0.00157 -0.04155 8 O -0.00019 -0.09703 -0.02404 9 O -0.00357 -0.01951 -0.04356 10 O 0.11254 0.00293 0.04592 11 O -0.10881 0.00493 0.04414 12 O 0.00124 0.09032 0.09192 13 O -0.02525 0.01770 0.03765 14 O -0.00003 -0.02217 -0.38782 15 O 0.00035 0.01824 0.49357 16 O -0.45538 -0.00417 -0.66321 17 O 0.45540 -0.00425 -0.66326 18 O 0.00268 0.05046 0.10998 19 O -0.00154 -0.00856 0.39623 20 O -0.00857 0.01693 -0.03450 21 O 0.00849 0.01789 -0.03476 22 O -0.00202 0.00398 -0.05674 23 O 0.00438 0.03091 0.00094 24 O -0.04886 -0.06874 0.03069 25 O 0.05091 -0.06403 0.02950 26 O -0.00057 0.01720 -0.04595 27 O 0.05784 -0.22567 -0.10867 28 O -0.05604 -0.21850 -0.10689 29 O -0.00006 0.00024 -0.34020 30 O -0.00030 -0.00297 0.47563 31 O -0.45546 0.00469 -0.66418 32 O 0.45548 0.00472 -0.66417 33 O -0.00369 0.00249 -0.01236 34 O -0.00122 0.01385 0.27298 35 O -0.00315 -0.02159 -0.04433 36 O 0.00321 -0.02225 -0.04413 37 O -0.00173 0.10572 -0.31192 38 O 0.00021 -0.00276 0.28169 39 O -0.06851 0.03656 0.04774 40 O 0.07101 0.03302 0.04497 41 O 0.05621 0.22414 -0.13704 42 O -0.06005 0.22037 -0.14430 43 O -0.00007 0.00132 1.40869 44 O 0.00009 -0.00065 1.40550 45 O 0.00006 0.00022 1.40074 46 Ru -0.00000 0.00707 1.69172 47 Ru -0.00007 0.00307 -2.36129 48 Ru -0.00017 0.06579 0.43795 49 Ru 0.00064 -0.00251 -0.34255 50 Ru -0.00022 0.00319 -0.02683 51 Ru 0.00083 -0.00409 0.06367 52 Ru 0.00037 0.01604 -0.04389 53 Ru -0.00066 -0.15949 -0.35115 54 Ru -0.00002 -0.00756 1.69055 55 Ru -0.00024 -0.00317 -2.34555 56 Ru -0.00113 -0.08473 0.46871 57 Ru 0.00022 0.08354 -0.40279 58 Ru 0.00006 0.02061 -0.05128 59 Ru 0.00026 -0.02241 0.10830 60 Ru 0.00094 -0.12198 -0.04652 61 Ru -0.00187 0.04426 0.24579 62 Ru -0.00002 0.00055 1.65978 63 Ru 0.00009 0.00108 -2.35383 64 Ru 0.00129 0.01323 0.41025 65 Ru 0.00003 -0.08113 -0.39029 66 Ru -0.00047 0.01585 0.12187 67 Ru -0.00153 -0.03833 0.25593 68 O 0.01684 -0.00085 0.26191 69 O 0.00021 0.08057 0.08480 70 O 0.00105 -0.08961 0.11318 71 O 0.02568 0.00949 0.03086 72 Ru -0.00368 0.08367 -0.68351 73 Ti -0.00099 0.05500 -0.14194 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O Ru Ru O O ORu O O Ti RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197456 0.004125 20.182388 ( 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 -0.000841 -0.035847 23.360851 ( 0.0000, 0.0000, 0.0000) 9 O 3.198093 -0.040813 22.761616 ( 0.0000, 0.0000, 0.0000) 10 O 1.225013 1.550205 21.436428 ( 0.0000, 0.0000, 0.0000) 11 O 5.169477 1.550352 21.436782 ( 0.0000, 0.0000, 0.0000) 12 O -0.000477 0.029380 25.768553 ( 0.0000, 0.0000, 0.0000) 13 O 4.426454 1.561481 24.590072 ( 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 3.197181 3.100736 20.188415 ( 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 -0.000369 3.152914 23.361772 ( 0.0000, 0.0000, 0.0000) 23 O 3.197405 3.145163 22.745475 ( 0.0000, 0.0000, 0.0000) 24 O 1.258130 4.700775 21.402993 ( 0.0000, 0.0000, 0.0000) 25 O 5.136439 4.700334 21.403771 ( 0.0000, 0.0000, 0.0000) 26 O -0.000663 3.066558 25.831123 ( 0.0000, 0.0000, 0.0000) 27 O 4.443926 4.690145 24.792495 ( 0.0000, 0.0000, 0.0000) 28 O 1.950607 4.690008 24.790276 ( 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 3.198043 6.217425 20.182492 ( 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 -0.000183 6.201280 23.452528 ( 0.0000, 0.0000, 0.0000) 38 O 3.197164 6.215156 22.703927 ( 0.0000, 0.0000, 0.0000) 39 O 1.255803 7.732039 21.410614 ( 0.0000, 0.0000, 0.0000) 40 O 5.139047 7.732278 21.411091 ( 0.0000, 0.0000, 0.0000) 41 O 4.441380 7.731299 24.796240 ( 0.0000, 0.0000, 0.0000) 42 O 1.953361 7.732760 24.795614 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000403 -0.034880 21.416455 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197279 1.550656 21.475932 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197108 -0.003332 24.863876 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000565 1.570780 24.702015 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000457 3.137202 21.415702 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197226 4.669174 21.467883 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196836 3.114756 24.875929 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000190 4.616911 24.682845 ( 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 3.197512 7.764771 21.469090 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000145 7.796434 24.667010 ( 0.0000, 0.0000, 0.0000) 68 O 3.193244 6.186975 26.739983 ( 0.0000, 0.0000, 0.0000) 69 O 3.190233 2.988191 26.571657 ( 0.0000, 0.0000, 0.0000) 70 O 3.197966 0.122797 26.560664 ( 0.0000, 0.0000, 0.0000) 71 O 1.967639 1.560445 24.588795 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197045 6.212035 25.041888 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000159 6.208461 21.456883 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:37:57 -1.95 +inf -529.365273 3 1 iter: 2 17:38:56 -2.28 -2.52 -533.792995 4 1 iter: 3 17:39:55 -2.46 -1.73 -531.961101 3 1 iter: 4 17:40:54 -3.06 -1.89 -529.237998 4 1 iter: 5 17:41:56 -3.68 -2.72 -529.270497 3 1 iter: 6 17:42:56 -4.00 -2.60 -529.152791 3 1 iter: 7 17:43:55 -4.31 -3.14 -529.141058 3 1 iter: 8 17:44:54 -4.85 -3.08 -529.137551 2 1 iter: 9 17:45:54 -5.01 -3.11 -529.143744 2 1 iter: 10 17:46:47 -5.06 -3.20 -529.139941 3 1 iter: 11 17:47:45 -5.22 -3.25 -529.140145 3 1 iter: 12 17:48:44 -5.09 -3.29 -529.133195 2 1 iter: 13 17:49:44 -4.83 -3.32 -529.147606 3 1 iter: 14 17:50:43 -5.20 -3.22 -529.142902 3 1 iter: 15 17:51:41 -5.37 -3.32 -529.135317 2 1 iter: 16 17:52:40 -5.74 -3.95 -529.137089 2 1 iter: 17 17:53:39 -6.16 -3.78 -529.135882 2 1 iter: 18 17:54:38 -6.39 -3.88 -529.135488 2 1 iter: 19 17:55:37 -6.78 -4.17 -529.135698 2 1 iter: 20 17:56:36 -6.73 -4.10 -529.136212 2 1 iter: 21 17:57:35 -6.59 -4.05 -529.134636 2 1 iter: 22 17:58:35 -6.74 -4.13 -529.135413 2 1 iter: 23 17:59:34 -6.96 -4.43 -529.135392 2 1 iter: 24 18:00:32 -6.99 -4.23 -529.135233 2 1 iter: 25 18:01:31 -7.27 -4.66 -529.135003 2 1 iter: 26 18:02:30 -7.77 -4.54 -529.135302 2 1 Converged after 26 iterations. Dipole moment: (-56.706260, -48.747889, -0.269387) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.854167 Potential: -569.379281 External: +0.000000 XC: -386.258011 Entropy (-ST): -1.900245 Local: +23.597945 -------------------------- Free energy: -530.085425 Extrapolated: -529.135302 Dipole-layer corrected work functions: 5.686192, 6.503490 eV Fermi level: -6.09484 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16140 0.44034 0 339 -6.10906 0.35700 0 340 -6.07967 0.30809 0 341 -6.04552 0.25275 1 338 -6.17820 0.46474 1 339 -6.10306 0.34702 1 340 -6.09174 0.32817 1 341 -6.08010 0.30880 Gap: 0.011 eV Transition (v -> c): (s=0, k=1, 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 -0.00002 0.01961 -0.38824 1 O -0.00005 -0.01219 0.49980 2 O -0.45643 -0.00070 -0.67531 3 O 0.45641 -0.00065 -0.67529 4 O 0.00097 -0.06600 0.15007 5 O -0.00097 -0.00508 0.39028 6 O -0.01999 0.00185 -0.03284 7 O 0.01980 0.00152 -0.03356 8 O 0.00088 -0.10703 0.08838 9 O -0.00370 0.02673 -0.07878 10 O 0.10758 0.00615 0.01842 11 O -0.10348 0.00676 0.01531 12 O -0.00016 0.09974 0.06142 13 O -0.03296 0.00704 0.04837 14 O -0.00003 -0.02090 -0.38790 15 O 0.00031 0.01495 0.50041 16 O -0.45591 -0.00379 -0.66476 17 O 0.45592 -0.00385 -0.66480 18 O 0.00369 0.06689 0.08573 19 O -0.00146 -0.02143 0.40154 20 O -0.00881 0.01660 -0.03486 21 O 0.00871 0.01736 -0.03514 22 O -0.00178 -0.00764 0.03928 23 O 0.00081 -0.01937 -0.01207 24 O 0.01656 -0.11922 0.03469 25 O -0.01476 -0.11294 0.03201 26 O -0.00107 0.04923 -0.06565 27 O -0.04652 -0.16645 -0.14306 28 O 0.04423 -0.15339 -0.13991 29 O -0.00006 -0.00158 -0.33907 30 O -0.00021 -0.00277 0.48002 31 O -0.45581 0.00405 -0.66562 32 O 0.45584 0.00407 -0.66561 33 O -0.00313 0.00387 -0.04123 34 O -0.00123 0.00805 0.23004 35 O -0.00338 -0.02102 -0.04374 36 O 0.00341 -0.02148 -0.04359 37 O -0.00070 0.14098 -0.10499 38 O 0.00192 -0.00544 0.31851 39 O 0.01614 0.09391 0.04600 40 O -0.01457 0.09005 0.04208 41 O -0.06097 0.13741 -0.16044 42 O 0.05818 0.13703 -0.16704 43 O -0.00007 0.00200 1.40119 44 O 0.00008 -0.00083 1.39862 45 O 0.00004 -0.00042 1.39656 46 Ru 0.00000 0.00697 1.69080 47 Ru -0.00002 0.00303 -2.35736 48 Ru -0.00017 0.05418 0.48341 49 Ru 0.00049 0.00325 -0.35024 50 Ru 0.00051 -0.07670 -0.01604 51 Ru -0.00037 0.00557 0.05679 52 Ru -0.00025 0.24971 -0.04197 53 Ru 0.00061 -0.19073 -0.30448 54 Ru -0.00002 -0.00701 1.68986 55 Ru -0.00021 -0.00613 -2.35006 56 Ru -0.00101 -0.07191 0.50951 57 Ru 0.00029 0.08238 -0.41054 58 Ru 0.00107 0.09510 -0.08226 59 Ru 0.00102 -0.05687 0.04809 60 Ru 0.00281 -0.32944 -0.05840 61 Ru -0.00204 0.01233 0.11401 62 Ru -0.00001 0.00002 1.65947 63 Ru 0.00010 0.00374 -2.35683 64 Ru 0.00095 0.01136 0.43693 65 Ru 0.00007 -0.08292 -0.40422 66 Ru -0.00006 0.04946 0.05704 67 Ru -0.00380 -0.00290 0.05411 68 O 0.01464 0.00807 0.23855 69 O 0.00327 0.07786 0.10621 70 O 0.00028 -0.06972 0.13162 71 O 0.03543 -0.00079 0.04184 72 Ru -0.00114 0.07601 -0.58199 73 Ti -0.00073 0.05816 -0.10751 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O Ru Ru O O ORu O O Ti RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197578 0.001823 20.193276 ( 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 -0.001356 -0.042325 23.354044 ( 0.0000, 0.0000, 0.0000) 9 O 3.198400 -0.045621 22.761330 ( 0.0000, 0.0000, 0.0000) 10 O 1.227408 1.550730 21.440804 ( 0.0000, 0.0000, 0.0000) 11 O 5.167465 1.551022 21.440976 ( 0.0000, 0.0000, 0.0000) 12 O -0.000216 0.031802 25.772278 ( 0.0000, 0.0000, 0.0000) 13 O 4.425631 1.561089 24.591112 ( 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 3.197387 3.103105 20.197289 ( 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 -0.000792 3.157782 23.359021 ( 0.0000, 0.0000, 0.0000) 23 O 3.197992 3.150551 22.747742 ( 0.0000, 0.0000, 0.0000) 24 O 1.258101 4.703338 21.404011 ( 0.0000, 0.0000, 0.0000) 25 O 5.136464 4.703042 21.404901 ( 0.0000, 0.0000, 0.0000) 26 O -0.000515 3.065394 25.807269 ( 0.0000, 0.0000, 0.0000) 27 O 4.450566 4.682786 24.797397 ( 0.0000, 0.0000, 0.0000) 28 O 1.943668 4.682704 24.794707 ( 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 3.197743 6.217457 20.182519 ( 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 -0.000511 6.198569 23.442590 ( 0.0000, 0.0000, 0.0000) 38 O 3.196794 6.214284 22.743916 ( 0.0000, 0.0000, 0.0000) 39 O 1.254377 7.726018 21.413884 ( 0.0000, 0.0000, 0.0000) 40 O 5.140524 7.726068 21.414314 ( 0.0000, 0.0000, 0.0000) 41 O 4.449140 7.741724 24.797750 ( 0.0000, 0.0000, 0.0000) 42 O 1.945428 7.743439 24.796464 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000363 -0.035973 21.413059 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197592 1.550973 21.479872 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197058 -0.007159 24.866194 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000851 1.561982 24.682763 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000421 3.139357 21.415268 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197211 4.673676 21.477522 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196673 3.116955 24.877792 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000438 4.624173 24.687633 ( 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 3.197494 7.759329 21.479278 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000236 7.795197 24.676862 ( 0.0000, 0.0000, 0.0000) 68 O 3.194613 6.186675 26.710042 ( 0.0000, 0.0000, 0.0000) 69 O 3.190141 2.999582 26.574152 ( 0.0000, 0.0000, 0.0000) 70 O 3.198124 0.110876 26.563779 ( 0.0000, 0.0000, 0.0000) 71 O 1.968136 1.559797 24.589183 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196865 6.214425 25.002530 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000234 6.209611 21.450613 ( 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 18:04:53 -1.64 +inf -530.569852 4 1 iter: 2 18:05:55 -1.31 -2.08 -626.890921 33 1 iter: 3 18:06:56 -1.56 -1.21 -530.037237 37 1 iter: 4 18:07:52 -2.23 -2.13 -529.532256 4 1 iter: 5 18:08:47 -3.10 -2.33 -529.220351 4 1 iter: 6 18:09:46 -3.52 -2.67 -529.192287 3 1 iter: 7 18:10:45 -3.61 -2.84 -529.180698 3 1 iter: 8 18:11:44 -4.21 -3.05 -529.175153 2 1 iter: 9 18:12:43 -4.08 -2.92 -529.208589 3 1 iter: 10 18:13:42 -4.41 -2.85 -529.169464 3 1 iter: 11 18:14:41 -4.49 -3.38 -529.176626 2 1 iter: 12 18:15:40 -4.60 -3.21 -529.169815 2 1 iter: 13 18:16:39 -4.72 -3.15 -529.165396 3 1 iter: 14 18:17:39 -5.03 -3.46 -529.174648 3 1 iter: 15 18:18:38 -5.65 -3.37 -529.172329 2 1 iter: 16 18:19:37 -5.76 -3.46 -529.168149 2 1 iter: 17 18:20:35 -6.16 -3.96 -529.169758 2 1 iter: 18 18:21:34 -6.04 -3.77 -529.168656 2 1 iter: 19 18:22:33 -6.24 -4.09 -529.167778 3 1 iter: 20 18:23:32 -6.12 -3.96 -529.168013 3 1 iter: 21 18:24:31 -6.53 -3.98 -529.168582 2 1 iter: 22 18:25:30 -6.52 -4.37 -529.168145 2 1 iter: 23 18:26:29 -7.14 -4.46 -529.168152 2 1 iter: 24 18:27:28 -7.37 -4.37 -529.168395 2 1 iter: 25 18:28:27 -7.68 -4.69 -529.167934 2 1 Converged after 25 iterations. Dipole moment: (-56.635449, -47.186841, -0.279735) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.431046 Potential: -568.229799 External: +0.000000 XC: -386.055242 Entropy (-ST): -1.895669 Local: +23.633896 -------------------------- Free energy: -530.115769 Extrapolated: -529.167934 Dipole-layer corrected work functions: 5.686522, 6.535213 eV Fermi level: -6.11087 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17824 0.44156 0 339 -6.12645 0.35926 0 340 -6.10200 0.31857 0 341 -6.06427 0.25704 1 338 -6.19493 0.46573 1 339 -6.11879 0.34653 1 340 -6.10606 0.32531 1 341 -6.09599 0.30858 Gap: 0.012 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.01843 -0.38819 1 O -0.00010 -0.00630 0.51081 2 O -0.45664 -0.00070 -0.67355 3 O 0.45661 -0.00066 -0.67355 4 O 0.00150 -0.07053 0.06162 5 O -0.00069 0.00042 0.38578 6 O -0.03217 0.00075 -0.01530 7 O 0.03211 0.00048 -0.01573 8 O 0.00012 -0.08437 0.19856 9 O -0.00395 0.07789 -0.11334 10 O 0.06601 0.00642 -0.02325 11 O -0.06320 0.00524 -0.02571 12 O -0.00185 0.07811 0.02053 13 O -0.03269 -0.01882 0.05196 14 O -0.00003 -0.01999 -0.38670 15 O 0.00020 0.00881 0.51148 16 O -0.45541 -0.00261 -0.66521 17 O 0.45541 -0.00263 -0.66523 18 O 0.00273 0.05531 0.03684 19 O -0.00118 -0.03272 0.40188 20 O -0.00820 0.01573 -0.03409 21 O 0.00808 0.01609 -0.03441 22 O -0.00098 -0.02191 0.12181 23 O -0.00332 -0.08381 -0.04230 24 O 0.07040 -0.14973 0.04013 25 O -0.06901 -0.14366 0.03606 26 O 0.00005 0.01458 -0.05264 27 O -0.17202 -0.05676 -0.19253 28 O 0.16307 -0.04379 -0.19488 29 O -0.00007 -0.00356 -0.33769 30 O -0.00008 -0.00150 0.49067 31 O -0.45504 0.00299 -0.66581 32 O 0.45506 0.00297 -0.66579 33 O -0.00164 0.00485 -0.08647 34 O -0.00119 0.00048 0.19273 35 O -0.00327 -0.01874 -0.04078 36 O 0.00326 -0.01885 -0.04078 37 O -0.00066 0.13741 0.09580 38 O 0.00645 -0.01447 0.28664 39 O 0.09640 0.15646 0.03224 40 O -0.09663 0.15416 0.02694 41 O -0.18405 0.06150 -0.19426 42 O 0.18817 0.05078 -0.19593 43 O -0.00008 0.00329 1.39464 44 O 0.00007 -0.00239 1.39327 45 O -0.00000 -0.00013 1.39530 46 Ru 0.00002 0.00630 1.69108 47 Ru 0.00007 0.00219 -2.34723 48 Ru -0.00007 0.03062 0.54681 49 Ru 0.00018 0.00856 -0.35841 50 Ru 0.00145 -0.10813 -0.00167 51 Ru -0.00143 0.01820 0.03949 52 Ru -0.00118 0.40901 0.02575 53 Ru 0.00259 -0.12705 -0.17656 54 Ru -0.00001 -0.00652 1.69039 55 Ru -0.00016 -0.01058 -2.35291 56 Ru -0.00070 -0.04662 0.56205 57 Ru 0.00036 0.07411 -0.42594 58 Ru 0.00221 0.11522 -0.09077 59 Ru 0.00157 -0.03939 -0.01445 60 Ru 0.00341 -0.42011 -0.00454 61 Ru -0.00180 -0.05466 -0.04944 62 Ru 0.00001 -0.00001 1.66101 63 Ru 0.00013 0.00849 -2.35758 64 Ru 0.00043 0.00839 0.46917 65 Ru 0.00009 -0.07617 -0.42668 66 Ru 0.00043 0.02802 -0.01244 67 Ru -0.00573 0.05382 -0.14227 68 O -0.01329 0.03627 0.00517 69 O 0.00819 0.07088 0.08768 70 O -0.00025 -0.07136 0.10186 71 O 0.03749 -0.02496 0.04615 72 Ru 0.00137 0.03461 -0.31637 73 Ti -0.00010 0.04992 -0.07059 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O O ORu O O Ti RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197699 -0.001184 20.202583 ( 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 -0.001776 -0.048882 23.352038 ( 0.0000, 0.0000, 0.0000) 9 O 3.198576 -0.048076 22.759095 ( 0.0000, 0.0000, 0.0000) 10 O 1.230293 1.551245 21.443832 ( 0.0000, 0.0000, 0.0000) 11 O 5.164926 1.551630 21.443825 ( 0.0000, 0.0000, 0.0000) 12 O -0.000042 0.034899 25.775574 ( 0.0000, 0.0000, 0.0000) 13 O 4.424484 1.560345 24.592823 ( 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 3.197590 3.105832 20.204919 ( 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 -0.001145 3.161314 23.358865 ( 0.0000, 0.0000, 0.0000) 23 O 3.198402 3.153320 22.748716 ( 0.0000, 0.0000, 0.0000) 24 O 1.259196 4.702837 21.405557 ( 0.0000, 0.0000, 0.0000) 25 O 5.135393 4.702755 21.406464 ( 0.0000, 0.0000, 0.0000) 26 O -0.000385 3.064322 25.787284 ( 0.0000, 0.0000, 0.0000) 27 O 4.452771 4.676049 24.797835 ( 0.0000, 0.0000, 0.0000) 28 O 1.941048 4.676207 24.794681 ( 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 3.197478 6.217565 20.180918 ( 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 -0.000789 6.198563 23.436126 ( 0.0000, 0.0000, 0.0000) 38 O 3.196628 6.213280 22.780724 ( 0.0000, 0.0000, 0.0000) 39 O 1.254847 7.723998 21.417026 ( 0.0000, 0.0000, 0.0000) 40 O 5.140087 7.723865 21.417320 ( 0.0000, 0.0000, 0.0000) 41 O 4.452172 7.751393 24.795466 ( 0.0000, 0.0000, 0.0000) 42 O 1.942365 7.753049 24.793641 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000304 -0.038381 21.410306 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197820 1.551573 21.483678 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196996 -0.003652 24.869038 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001032 1.553333 24.664571 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000352 3.142722 21.413456 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197226 4.676948 21.485031 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196595 3.112217 24.879711 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000667 4.628773 24.690505 ( 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 3.197486 7.755076 21.487248 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000409 7.795283 24.682448 ( 0.0000, 0.0000, 0.0000) 68 O 3.195336 6.187178 26.684273 ( 0.0000, 0.0000, 0.0000) 69 O 3.190214 3.009994 26.577397 ( 0.0000, 0.0000, 0.0000) 70 O 3.198248 0.099898 26.567695 ( 0.0000, 0.0000, 0.0000) 71 O 1.969109 1.558746 24.590270 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196740 6.216706 24.966888 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000294 6.211360 21.444303 ( 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 18:30:41 -1.73 +inf -531.871124 4 1 iter: 2 18:31:40 -0.92 -1.94 -712.623733 37 1 iter: 3 18:32:39 -1.38 -1.05 -532.172932 36 1 iter: 4 18:33:33 -1.82 -1.84 -529.359934 4 1 iter: 5 18:34:31 -2.42 -2.62 -529.338324 3 1 iter: 6 18:35:30 -2.98 -2.61 -529.275945 3 1 iter: 7 18:36:29 -3.46 -2.81 -529.210922 3 1 iter: 8 18:37:28 -3.80 -3.03 -529.216513 2 1 iter: 9 18:38:27 -4.05 -2.74 -529.197124 3 1 iter: 10 18:39:26 -4.15 -3.20 -529.196689 3 1 iter: 11 18:40:24 -4.45 -3.31 -529.193434 2 1 iter: 12 18:41:23 -4.47 -3.22 -529.200890 3 1 iter: 13 18:42:22 -4.55 -3.11 -529.200374 3 1 iter: 14 18:43:21 -4.69 -3.33 -529.188584 3 1 iter: 15 18:44:20 -4.92 -3.30 -529.190778 2 1 iter: 16 18:45:20 -5.16 -3.59 -529.192535 2 1 iter: 17 18:46:19 -5.50 -3.78 -529.190787 2 1 iter: 18 18:47:18 -5.66 -3.82 -529.193931 2 1 iter: 19 18:48:17 -6.09 -3.57 -529.193088 3 1 iter: 20 18:49:16 -6.33 -3.87 -529.193361 2 1 iter: 21 18:50:14 -6.35 -3.70 -529.191864 2 1 iter: 22 18:51:13 -6.28 -4.10 -529.193043 2 1 iter: 23 18:52:12 -6.25 -3.96 -529.192147 2 1 iter: 24 18:53:11 -6.52 -4.21 -529.191918 2 1 iter: 25 18:54:10 -6.63 -4.43 -529.192004 2 1 iter: 26 18:55:09 -6.92 -4.32 -529.192184 2 1 iter: 27 18:56:08 -6.98 -4.21 -529.191442 2 1 iter: 28 18:57:07 -7.75 -4.47 -529.191671 2 1 Converged after 28 iterations. Dipole moment: (-56.574508, -46.116030, -0.289953) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.256173 Potential: -567.238809 External: +0.000000 XC: -385.928373 Entropy (-ST): -1.889395 Local: +23.664035 -------------------------- Free energy: -530.136369 Extrapolated: -529.191671 Dipole-layer corrected work functions: 5.686552, 6.566243 eV Fermi level: -6.12640 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.19430 0.44235 0 339 -6.14684 0.36729 0 340 -6.12209 0.32615 0 341 -6.08460 0.26467 1 338 -6.20814 0.46247 1 339 -6.13568 0.34879 1 340 -6.12038 0.32332 1 341 -6.11012 0.30626 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, 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 -0.00003 0.01829 -0.38728 1 O -0.00014 -0.00077 0.52150 2 O -0.45707 -0.00054 -0.67265 3 O 0.45701 -0.00050 -0.67266 4 O 0.00028 -0.06624 0.05841 5 O -0.00030 0.00004 0.37875 6 O -0.04274 -0.00014 0.00140 7 O 0.04279 -0.00035 0.00128 8 O -0.00070 -0.06414 0.20171 9 O -0.00349 0.10973 -0.11956 10 O -0.00421 0.00470 -0.04397 11 O 0.00422 0.00268 -0.04598 12 O -0.00259 0.03275 -0.01850 13 O -0.01760 -0.04219 0.03796 14 O -0.00002 -0.02003 -0.38504 15 O 0.00011 0.00293 0.52287 16 O -0.45489 -0.00133 -0.66619 17 O 0.45488 -0.00132 -0.66620 18 O 0.00001 0.04736 0.05097 19 O -0.00079 -0.03579 0.38971 20 O -0.00643 0.01406 -0.03399 21 O 0.00631 0.01404 -0.03438 22 O -0.00151 -0.03388 0.11049 23 O -0.00458 -0.11489 -0.06362 24 O 0.07143 -0.11864 0.04516 25 O -0.06925 -0.11339 0.03994 26 O 0.00013 -0.00512 -0.05284 27 O -0.20080 0.01670 -0.22488 28 O 0.19734 0.02542 -0.22297 29 O -0.00006 -0.00466 -0.33729 30 O 0.00007 -0.00048 0.50375 31 O -0.45435 0.00171 -0.66654 32 O 0.45437 0.00165 -0.66651 33 O -0.00055 0.00254 -0.09499 34 O -0.00103 -0.00440 0.18849 35 O -0.00189 -0.01605 -0.03921 36 O 0.00186 -0.01583 -0.03935 37 O -0.00106 0.12227 0.24692 38 O 0.00583 -0.00049 0.14718 39 O 0.11191 0.15306 0.01960 40 O -0.11236 0.15273 0.01357 41 O -0.22392 -0.02457 -0.21214 42 O 0.22202 -0.04133 -0.20417 43 O -0.00009 0.00461 1.39114 44 O 0.00006 -0.00381 1.39042 45 O -0.00003 0.00004 1.39533 46 Ru 0.00002 0.00562 1.68898 47 Ru 0.00012 0.00182 -2.33876 48 Ru 0.00010 0.00468 0.59168 49 Ru -0.00011 0.01018 -0.36504 50 Ru 0.00144 -0.06888 0.01724 51 Ru -0.00169 0.01755 0.01019 52 Ru -0.00116 0.34813 0.10236 53 Ru 0.00362 -0.00304 -0.00292 54 Ru -0.00001 -0.00579 1.68862 55 Ru -0.00015 -0.01446 -2.35618 56 Ru -0.00035 -0.01965 0.59740 57 Ru 0.00037 0.05851 -0.44743 58 Ru 0.00227 0.06577 -0.05771 59 Ru 0.00159 -0.00441 -0.05568 60 Ru 0.00190 -0.28815 0.07146 61 Ru -0.00172 -0.12139 -0.16777 62 Ru 0.00001 -0.00023 1.65984 63 Ru 0.00013 0.01231 -2.35874 64 Ru -0.00009 0.00575 0.47892 65 Ru 0.00008 -0.05964 -0.45100 66 Ru 0.00067 -0.00772 -0.06531 67 Ru -0.00440 0.10887 -0.22398 68 O -0.00109 0.05470 -0.23179 69 O 0.02231 0.00022 0.04061 70 O 0.00061 -0.00859 0.07780 71 O 0.02199 -0.04515 0.03222 72 Ru 0.00275 -0.00975 0.13473 73 Ti 0.00055 0.03246 -0.04188 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O O ORu O O Ti RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197706 -0.003433 20.205468 ( 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 -0.001749 -0.051907 23.356956 ( 0.0000, 0.0000, 0.0000) 9 O 3.198408 -0.045523 22.755485 ( 0.0000, 0.0000, 0.0000) 10 O 1.232297 1.551360 21.443292 ( 0.0000, 0.0000, 0.0000) 11 O 5.162963 1.551724 21.443211 ( 0.0000, 0.0000, 0.0000) 12 O -0.000114 0.036904 25.776579 ( 0.0000, 0.0000, 0.0000) 13 O 4.423944 1.559672 24.594332 ( 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 3.197638 3.107701 20.207045 ( 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 -0.001171 3.160442 23.360924 ( 0.0000, 0.0000, 0.0000) 23 O 3.198320 3.150753 22.747130 ( 0.0000, 0.0000, 0.0000) 24 O 1.259961 4.698387 21.407114 ( 0.0000, 0.0000, 0.0000) 25 O 5.134712 4.698507 21.407865 ( 0.0000, 0.0000, 0.0000) 26 O -0.000405 3.064652 25.786407 ( 0.0000, 0.0000, 0.0000) 27 O 4.448648 4.672365 24.790418 ( 0.0000, 0.0000, 0.0000) 28 O 1.945071 4.672890 24.787320 ( 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 3.197421 6.217680 20.178417 ( 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 -0.000813 6.203238 23.436307 ( 0.0000, 0.0000, 0.0000) 38 O 3.196815 6.213128 22.786896 ( 0.0000, 0.0000, 0.0000) 39 O 1.256312 7.728759 21.418205 ( 0.0000, 0.0000, 0.0000) 40 O 5.138647 7.728557 21.418304 ( 0.0000, 0.0000, 0.0000) 41 O 4.447630 7.755099 24.788020 ( 0.0000, 0.0000, 0.0000) 42 O 1.946868 7.756336 24.786240 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000271 -0.039526 21.410317 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197772 1.551974 21.484871 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196981 0.004523 24.871069 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000938 1.551365 24.658812 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000300 3.144252 21.411136 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197269 4.676352 21.485169 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196679 3.103753 24.880861 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000716 4.626037 24.691065 ( 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 3.197493 7.755308 21.487383 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000547 7.797017 24.681631 ( 0.0000, 0.0000, 0.0000) 68 O 3.195382 6.188422 26.682809 ( 0.0000, 0.0000, 0.0000) 69 O 3.190640 3.011119 26.579391 ( 0.0000, 0.0000, 0.0000) 70 O 3.198256 0.098601 26.570698 ( 0.0000, 0.0000, 0.0000) 71 O 1.969793 1.557868 24.591575 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196733 6.217436 24.962792 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000293 6.213081 21.441090 ( 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 18:59:21 -2.56 +inf -529.427196 3 1 iter: 2 19:00:17 -2.14 -2.44 -555.063015 3 1 iter: 3 19:01:12 -2.35 -1.40 -529.296082 4 1 iter: 4 19:02:11 -3.12 -2.67 -529.213486 3 1 iter: 5 19:03:10 -3.73 -3.04 -529.216924 3 1 iter: 6 19:04:09 -4.18 -3.05 -529.209549 3 1 iter: 7 19:05:08 -4.19 -3.10 -529.212265 3 1 iter: 8 19:06:07 -4.57 -3.41 -529.227122 2 1 iter: 9 19:07:06 -5.25 -3.07 -529.211687 2 1 iter: 10 19:08:05 -5.33 -3.59 -529.214659 2 1 iter: 11 19:09:04 -5.14 -3.43 -529.207274 3 1 iter: 12 19:10:03 -5.41 -3.54 -529.209302 3 1 iter: 13 19:11:02 -5.60 -3.62 -529.208470 2 1 iter: 14 19:12:01 -5.70 -3.62 -529.212746 2 1 iter: 15 19:13:00 -5.90 -3.61 -529.209569 2 1 iter: 16 19:13:59 -6.21 -4.12 -529.209372 2 1 iter: 17 19:14:58 -6.62 -4.07 -529.209976 2 1 iter: 18 19:15:57 -6.90 -4.26 -529.209999 2 1 iter: 19 19:16:56 -7.00 -4.15 -529.209541 2 1 iter: 20 19:17:55 -6.99 -4.39 -529.209854 2 1 iter: 21 19:18:54 -6.88 -4.54 -529.210164 2 1 iter: 22 19:19:53 -7.16 -4.47 -529.209765 2 1 iter: 23 19:20:52 -7.41 -4.65 -529.210008 2 1 Converged after 23 iterations. Dipole moment: (-56.565631, -46.398597, -0.291698) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +400.755118 Potential: -566.774847 External: +0.000000 XC: -385.900929 Entropy (-ST): -1.889059 Local: +23.655179 -------------------------- Free energy: -530.154538 Extrapolated: -529.210008 Dipole-layer corrected work functions: 5.685658, 6.570646 eV Fermi level: -6.12815 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.19636 0.44280 0 339 -6.15265 0.37396 0 340 -6.12188 0.32288 0 341 -6.09074 0.27170 1 338 -6.20904 0.46124 1 339 -6.13724 0.34847 1 340 -6.12223 0.32347 1 341 -6.11165 0.30590 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.01842 -0.38432 1 O -0.00015 -0.00002 0.52142 2 O -0.45744 -0.00038 -0.67104 3 O 0.45738 -0.00034 -0.67105 4 O 0.00000 -0.03762 0.03939 5 O -0.00007 -0.00266 0.38134 6 O -0.04720 -0.00067 0.01024 7 O 0.04725 -0.00082 0.01022 8 O -0.00173 -0.01349 0.09468 9 O -0.00197 0.10992 -0.08277 10 O -0.06628 0.00145 -0.03416 11 O 0.06533 -0.00047 -0.03572 12 O -0.00188 -0.00501 -0.03332 13 O -0.00139 -0.04709 0.01581 14 O -0.00002 -0.02044 -0.38302 15 O 0.00008 0.00169 0.52318 16 O -0.45452 -0.00082 -0.66508 17 O 0.45451 -0.00081 -0.66509 18 O -0.00042 0.02954 0.02843 19 O -0.00052 -0.03271 0.37495 20 O -0.00562 0.01239 -0.03355 21 O 0.00551 0.01222 -0.03396 22 O -0.00060 -0.04331 0.04327 23 O -0.00482 -0.11912 -0.05370 24 O 0.04289 -0.03920 0.03787 25 O -0.04057 -0.03596 0.03283 26 O 0.00086 -0.02317 -0.06211 27 O -0.13477 0.01661 -0.18816 28 O 0.12923 0.01405 -0.18385 29 O -0.00006 -0.00384 -0.33583 30 O 0.00009 -0.00013 0.50392 31 O -0.45418 0.00113 -0.66535 32 O 0.45419 0.00107 -0.66531 33 O -0.00102 -0.00083 -0.04303 34 O -0.00076 -0.00243 0.22767 35 O -0.00152 -0.01399 -0.03837 36 O 0.00149 -0.01368 -0.03858 37 O -0.00156 0.06835 0.21264 38 O 0.00885 0.00379 0.06645 39 O 0.08361 0.06595 0.01234 40 O -0.08436 0.06544 0.00713 41 O -0.13977 -0.03122 -0.15060 42 O 0.13482 -0.03455 -0.14355 43 O -0.00008 0.00580 1.39689 44 O 0.00007 -0.00509 1.39617 45 O -0.00004 0.00024 1.40200 46 Ru 0.00003 0.00520 1.69037 47 Ru 0.00011 0.00182 -2.33369 48 Ru 0.00015 -0.00467 0.60275 49 Ru -0.00018 0.00680 -0.36442 50 Ru 0.00063 0.00236 0.03055 51 Ru -0.00082 0.01063 -0.00928 52 Ru -0.00068 0.11106 0.12209 53 Ru 0.00235 0.05583 0.09033 54 Ru -0.00001 -0.00522 1.69030 55 Ru -0.00014 -0.01480 -2.35351 56 Ru -0.00024 -0.00990 0.60405 57 Ru 0.00032 0.04397 -0.46233 58 Ru 0.00125 -0.00925 -0.00170 59 Ru 0.00119 0.04022 -0.02435 60 Ru 0.00005 -0.03477 0.08711 61 Ru -0.00120 -0.08460 -0.19863 62 Ru 0.00001 -0.00029 1.66066 63 Ru 0.00012 0.01268 -2.35518 64 Ru -0.00019 0.00468 0.46491 65 Ru 0.00004 -0.04151 -0.46210 66 Ru 0.00064 -0.04729 -0.03915 67 Ru -0.00192 0.08880 -0.18376 68 O -0.00048 0.05057 -0.33073 69 O 0.02720 -0.01088 0.01257 70 O -0.00070 -0.00347 0.05826 71 O 0.00295 -0.04622 0.01138 72 Ru 0.00250 -0.03630 0.19217 73 Ti 0.00067 0.01445 -0.00107 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ti 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 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 3.197711 -0.005923 20.208619 ( 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 -0.001762 -0.054316 23.362435 ( 0.0000, 0.0000, 0.0000) 9 O 3.198231 -0.041100 22.750965 ( 0.0000, 0.0000, 0.0000) 10 O 1.232333 1.551474 21.442216 ( 0.0000, 0.0000, 0.0000) 11 O 5.162939 1.551780 21.442046 ( 0.0000, 0.0000, 0.0000) 12 O -0.000203 0.038472 25.776712 ( 0.0000, 0.0000, 0.0000) 13 O 4.423391 1.558201 24.595851 ( 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 3.197671 3.109801 20.209249 ( 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 -0.001197 3.158629 23.363149 ( 0.0000, 0.0000, 0.0000) 23 O 3.198147 3.146111 22.744767 ( 0.0000, 0.0000, 0.0000) 24 O 1.261384 4.694204 21.409122 ( 0.0000, 0.0000, 0.0000) 25 O 5.133409 4.694550 21.409642 ( 0.0000, 0.0000, 0.0000) 26 O -0.000395 3.064398 25.784691 ( 0.0000, 0.0000, 0.0000) 27 O 4.442693 4.669699 24.780473 ( 0.0000, 0.0000, 0.0000) 28 O 1.950817 4.670405 24.777533 ( 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 3.197347 6.217741 20.175787 ( 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 -0.000868 6.208450 23.440629 ( 0.0000, 0.0000, 0.0000) 38 O 3.197175 6.213100 22.793021 ( 0.0000, 0.0000, 0.0000) 39 O 1.259154 7.733700 21.419372 ( 0.0000, 0.0000, 0.0000) 40 O 5.135812 7.733425 21.419208 ( 0.0000, 0.0000, 0.0000) 41 O 4.441343 7.757291 24.779054 ( 0.0000, 0.0000, 0.0000) 42 O 1.953007 7.758208 24.777439 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000238 -0.040369 21.411098 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197718 1.552468 21.485599 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196955 0.012901 24.874656 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000820 1.550677 24.656274 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000237 3.145226 21.409400 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197327 4.676662 21.484952 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196744 3.096536 24.882948 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000781 4.622482 24.687279 ( 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 3.197512 7.754597 21.486850 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000689 7.800114 24.677209 ( 0.0000, 0.0000, 0.0000) 68 O 3.195392 6.190436 26.677484 ( 0.0000, 0.0000, 0.0000) 69 O 3.191585 3.011785 26.581743 ( 0.0000, 0.0000, 0.0000) 70 O 3.198238 0.097460 26.574900 ( 0.0000, 0.0000, 0.0000) 71 O 1.970484 1.556258 24.592841 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196785 6.217395 24.960227 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000279 6.214759 21.438664 ( 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 19:23:06 -2.51 +inf -529.257821 3 1 iter: 2 19:24:05 -3.14 -2.95 -529.856212 3 1 iter: 3 19:25:04 -3.56 -2.13 -529.253353 3 1 iter: 4 19:26:02 -4.29 -2.93 -529.231982 3 1 iter: 5 19:27:01 -4.65 -3.10 -529.224072 3 1 iter: 6 19:28:00 -4.99 -3.27 -529.223699 3 1 iter: 7 19:28:59 -4.90 -3.36 -529.227438 2 1 iter: 8 19:29:54 -5.16 -3.39 -529.225792 2 1 iter: 9 19:30:51 -5.38 -3.58 -529.229249 2 1 iter: 10 19:31:50 -5.21 -3.39 -529.220665 3 1 iter: 11 19:32:48 -5.51 -3.39 -529.222300 3 1 iter: 12 19:33:47 -5.56 -3.68 -529.223369 2 1 iter: 13 19:34:46 -5.98 -4.06 -529.224479 2 1 iter: 14 19:35:45 -6.27 -3.87 -529.223310 2 1 iter: 15 19:36:44 -6.63 -3.98 -529.224024 2 1 iter: 16 19:37:43 -6.79 -4.23 -529.223333 2 1 iter: 17 19:38:41 -7.23 -4.27 -529.223674 2 1 iter: 18 19:39:40 -6.95 -4.37 -529.223766 2 1 iter: 19 19:40:40 -6.70 -4.47 -529.223666 2 1 iter: 20 19:41:39 -7.30 -4.83 -529.223930 2 1 iter: 21 19:42:38 -7.58 -4.65 -529.223706 2 1 Converged after 21 iterations. Dipole moment: (-56.552975, -46.875775, -0.289022) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.453961 Potential: -567.297866 External: +0.000000 XC: -386.069672 Entropy (-ST): -1.888772 Local: +23.634257 -------------------------- Free energy: -530.168092 Extrapolated: -529.223706 Dipole-layer corrected work functions: 5.685557, 6.562426 eV Fermi level: -6.12399 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.19245 0.44317 0 339 -6.15210 0.37987 0 340 -6.11577 0.31964 0 341 -6.09026 0.27764 1 338 -6.20393 0.45990 1 339 -6.13207 0.34679 1 340 -6.11850 0.32418 1 341 -6.10793 0.30662 Gap: 0.013 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.01836 -0.38244 1 O -0.00015 0.00139 0.52155 2 O -0.45763 -0.00031 -0.67054 3 O 0.45757 -0.00027 -0.67055 4 O -0.00034 -0.00744 0.00313 5 O 0.00019 -0.00781 0.38292 6 O -0.05133 -0.00126 0.01745 7 O 0.05138 -0.00137 0.01746 8 O -0.00234 0.04073 -0.03642 9 O -0.00189 0.09212 -0.06156 10 O -0.08241 -0.00282 -0.02548 11 O 0.08078 -0.00438 -0.02632 12 O -0.00136 -0.03401 -0.02822 13 O 0.01108 -0.03285 0.00674 14 O -0.00001 -0.02054 -0.38182 15 O 0.00006 -0.00049 0.52356 16 O -0.45417 -0.00032 -0.66523 17 O 0.45417 -0.00030 -0.66523 18 O -0.00068 0.01132 -0.00626 19 O -0.00024 -0.02585 0.36083 20 O -0.00365 0.01054 -0.03470 21 O 0.00355 0.01029 -0.03514 22 O -0.00039 -0.05481 -0.03797 23 O -0.00473 -0.09186 -0.05402 24 O -0.01285 0.03079 0.03521 25 O 0.01418 0.03173 0.03092 26 O 0.00114 -0.02055 -0.04495 27 O -0.02950 -0.03710 -0.13701 28 O 0.03059 -0.04968 -0.12647 29 O -0.00004 -0.00291 -0.33557 30 O 0.00013 0.00041 0.50698 31 O -0.45408 0.00058 -0.66530 32 O 0.45410 0.00053 -0.66526 33 O -0.00171 -0.00478 -0.02040 34 O -0.00036 0.00056 0.27775 35 O -0.00029 -0.01173 -0.03931 36 O 0.00026 -0.01138 -0.03959 37 O -0.00071 0.02671 0.09918 38 O 0.00588 -0.00498 -0.02372 39 O 0.01069 -0.01854 0.00539 40 O -0.01110 -0.01896 0.00198 41 O -0.03239 0.02818 -0.09087 42 O 0.03216 0.03355 -0.08744 43 O -0.00007 0.00661 1.39525 44 O 0.00006 -0.00623 1.39461 45 O -0.00004 0.00066 1.40169 46 Ru 0.00003 0.00489 1.68967 47 Ru 0.00010 0.00165 -2.33146 48 Ru 0.00023 -0.01750 0.61088 49 Ru -0.00026 0.00257 -0.36287 50 Ru -0.00056 0.05325 0.02491 51 Ru 0.00013 -0.00063 -0.02270 52 Ru -0.00016 -0.14891 0.11177 53 Ru 0.00007 0.06412 0.12171 54 Ru -0.00000 -0.00496 1.68970 55 Ru -0.00014 -0.01562 -2.35536 56 Ru -0.00010 0.00345 0.60799 57 Ru 0.00025 0.02723 -0.47566 58 Ru -0.00011 -0.06408 0.03667 59 Ru 0.00096 0.05042 0.01917 60 Ru -0.00193 0.18356 0.06117 61 Ru -0.00149 -0.03159 -0.15678 62 Ru 0.00001 -0.00005 1.65979 63 Ru 0.00010 0.01381 -2.35630 64 Ru -0.00040 0.00336 0.44414 65 Ru 0.00002 -0.02085 -0.47172 66 Ru 0.00046 -0.04924 0.00511 67 Ru -0.00024 0.04232 -0.07065 68 O 0.00136 0.03915 -0.25136 69 O 0.02926 -0.01309 -0.00097 70 O -0.00272 -0.00278 0.03514 71 O -0.01214 -0.02894 0.00560 72 Ru 0.00023 -0.03349 0.06605 73 Ti 0.00059 0.00062 0.02665 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ti 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 3.197720 -0.007663 20.211362 ( 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 -0.001859 -0.055527 23.364174 ( 0.0000, 0.0000, 0.0000) 9 O 3.198125 -0.037525 22.747268 ( 0.0000, 0.0000, 0.0000) 10 O 1.231276 1.551536 21.441566 ( 0.0000, 0.0000, 0.0000) 11 O 5.164011 1.551796 21.441318 ( 0.0000, 0.0000, 0.0000) 12 O -0.000250 0.039016 25.776709 ( 0.0000, 0.0000, 0.0000) 13 O 4.423161 1.556828 24.596971 ( 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 3.197698 3.111391 20.211161 ( 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 -0.001261 3.157099 23.363454 ( 0.0000, 0.0000, 0.0000) 23 O 3.198024 3.142513 22.742670 ( 0.0000, 0.0000, 0.0000) 24 O 1.261909 4.692593 21.410964 ( 0.0000, 0.0000, 0.0000) 25 O 5.132970 4.693093 21.411292 ( 0.0000, 0.0000, 0.0000) 26 O -0.000354 3.063817 25.780761 ( 0.0000, 0.0000, 0.0000) 27 O 4.439520 4.666806 24.773029 ( 0.0000, 0.0000, 0.0000) 28 O 1.953889 4.667399 24.770325 ( 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 3.197246 6.217694 20.173837 ( 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 -0.000941 6.211601 23.443687 ( 0.0000, 0.0000, 0.0000) 38 O 3.197423 6.212862 22.799857 ( 0.0000, 0.0000, 0.0000) 39 O 1.260705 7.735612 21.420412 ( 0.0000, 0.0000, 0.0000) 40 O 5.134264 7.735272 21.420040 ( 0.0000, 0.0000, 0.0000) 41 O 4.438009 7.760144 24.772596 ( 0.0000, 0.0000, 0.0000) 42 O 1.956271 7.760977 24.771062 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000227 -0.040157 21.411597 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197720 1.552754 21.486005 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196932 0.014717 24.878585 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000782 1.550392 24.654997 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000201 3.144986 21.408965 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197376 4.678018 21.486104 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196731 3.095643 24.885055 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000871 4.620700 24.683012 ( 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 3.197528 7.752953 21.487650 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000785 7.802411 24.674567 ( 0.0000, 0.0000, 0.0000) 68 O 3.195534 6.192202 26.668519 ( 0.0000, 0.0000, 0.0000) 69 O 3.192608 3.013055 26.583498 ( 0.0000, 0.0000, 0.0000) 70 O 3.198194 0.095601 26.578305 ( 0.0000, 0.0000, 0.0000) 71 O 1.970745 1.554849 24.593744 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196798 6.217107 24.954773 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000269 6.215828 21.437149 ( 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 19:44:51 -2.80 +inf -529.352267 3 1 iter: 2 19:45:50 -2.46 -2.63 -540.808238 3 1 iter: 3 19:46:50 -2.63 -1.54 -529.290772 4 1 iter: 4 19:47:49 -3.38 -2.79 -529.267454 3 1 iter: 5 19:48:48 -4.09 -2.93 -529.245907 3 1 iter: 6 19:49:47 -4.79 -3.18 -529.231606 2 1 iter: 7 19:50:45 -5.28 -3.32 -529.231045 2 1 iter: 8 19:51:44 -5.19 -3.32 -529.230658 2 1 iter: 9 19:52:42 -5.16 -3.66 -529.234849 2 1 iter: 10 19:53:36 -5.59 -3.48 -529.233513 3 1 iter: 11 19:54:35 -5.62 -3.47 -529.229233 2 1 iter: 12 19:55:34 -5.35 -3.30 -529.231728 2 1 iter: 13 19:56:33 -5.47 -3.85 -529.229709 2 1 iter: 14 19:57:32 -5.95 -4.17 -529.229562 2 1 iter: 15 19:58:31 -6.41 -4.13 -529.230453 2 1 iter: 16 19:59:30 -6.77 -4.29 -529.230062 2 1 iter: 17 20:00:29 -7.06 -4.26 -529.229783 2 1 iter: 18 20:01:28 -7.23 -4.25 -529.230259 2 1 iter: 19 20:02:27 -7.43 -4.47 -529.230181 2 1 Converged after 19 iterations. Dipole moment: (-56.533809, -47.025836, -0.285993) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.430799 Potential: -568.081267 External: +0.000000 XC: -386.258503 Entropy (-ST): -1.888009 Local: +23.622795 -------------------------- Free energy: -530.174185 Extrapolated: -529.230181 Dipole-layer corrected work functions: 5.685069, 6.552746 eV Fermi level: -6.11891 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18690 0.44248 0 339 -6.14981 0.38443 0 340 -6.11050 0.31933 0 341 -6.08610 0.27915 1 338 -6.19781 0.45841 1 339 -6.12656 0.34608 1 340 -6.11271 0.32301 1 341 -6.10313 0.30710 Gap: 0.013 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.01776 -0.38132 1 O -0.00014 0.00316 0.52065 2 O -0.45895 -0.00010 -0.66981 3 O 0.45890 -0.00006 -0.66980 4 O -0.00066 0.02074 -0.03676 5 O 0.00045 -0.01141 0.38242 6 O -0.05568 -0.00165 0.02569 7 O 0.05571 -0.00173 0.02575 8 O -0.00369 0.09539 -0.11000 9 O -0.00158 0.05399 -0.04085 10 O -0.06393 -0.00516 -0.01935 11 O 0.06177 -0.00608 -0.01922 12 O -0.00073 -0.04769 -0.01133 13 O 0.00720 -0.01459 0.01058 14 O -0.00001 -0.01976 -0.38042 15 O 0.00004 -0.00245 0.52284 16 O -0.45505 0.00004 -0.66507 17 O 0.45504 0.00007 -0.66506 18 O -0.00080 -0.00997 -0.03477 19 O -0.00003 -0.02010 0.35279 20 O -0.00161 0.00865 -0.03624 21 O 0.00147 0.00826 -0.03670 22 O -0.00035 -0.07076 -0.09529 23 O -0.00306 -0.04954 -0.05252 24 O -0.04230 0.07573 0.03632 25 O 0.04290 0.07401 0.03256 26 O 0.00179 0.00119 0.01875 27 O 0.06187 -0.02770 -0.09228 28 O -0.05479 -0.03484 -0.08684 29 O -0.00003 -0.00240 -0.33436 30 O 0.00019 0.00045 0.51124 31 O -0.45509 0.00003 -0.66504 32 O 0.45511 -0.00006 -0.66499 33 O -0.00196 -0.00820 0.00332 34 O 0.00005 0.00181 0.30110 35 O 0.00119 -0.00958 -0.04045 36 O -0.00127 -0.00911 -0.04077 37 O 0.00183 -0.01270 0.02123 38 O 0.00087 -0.00893 -0.06618 39 O -0.03394 -0.06649 0.00169 40 O 0.03389 -0.06599 -0.00010 41 O 0.05691 0.03524 -0.06335 42 O -0.05754 0.04061 -0.06272 43 O -0.00006 0.00695 1.39723 44 O 0.00005 -0.00648 1.39657 45 O -0.00005 0.00064 1.40573 46 Ru 0.00004 0.00457 1.69120 47 Ru 0.00009 0.00178 -2.32696 48 Ru 0.00020 -0.02759 0.62808 49 Ru -0.00028 0.00147 -0.36275 50 Ru -0.00103 0.04450 0.01814 51 Ru 0.00046 -0.00313 -0.04723 52 Ru 0.00056 -0.18971 0.07132 53 Ru -0.00135 0.03503 0.11307 54 Ru 0.00001 -0.00433 1.69126 55 Ru -0.00013 -0.01716 -2.35613 56 Ru -0.00004 0.01472 0.62082 57 Ru 0.00025 0.01697 -0.47953 58 Ru -0.00113 -0.05970 0.04449 59 Ru 0.00072 0.06484 0.02485 60 Ru -0.00257 0.17334 0.02567 61 Ru -0.00064 0.00676 -0.10651 62 Ru 0.00001 -0.00025 1.66145 63 Ru 0.00008 0.01530 -2.35607 64 Ru -0.00068 0.00166 0.42635 65 Ru 0.00006 -0.01023 -0.47485 66 Ru -0.00000 -0.06331 0.01806 67 Ru 0.00115 0.01899 0.01892 68 O -0.00339 0.03008 -0.09645 69 O 0.02548 -0.02338 -0.00108 70 O -0.00412 0.01629 0.02736 71 O -0.00943 -0.00845 0.01449 72 Ru -0.00070 -0.02054 -0.04637 73 Ti 0.00132 -0.00784 0.04332 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ti 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 3.197712 -0.008141 20.211947 ( 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 -0.001980 -0.054233 23.363101 ( 0.0000, 0.0000, 0.0000) 9 O 3.198043 -0.034637 22.744581 ( 0.0000, 0.0000, 0.0000) 10 O 1.229457 1.551470 21.440797 ( 0.0000, 0.0000, 0.0000) 11 O 5.165791 1.551687 21.440513 ( 0.0000, 0.0000, 0.0000) 12 O -0.000291 0.038329 25.776413 ( 0.0000, 0.0000, 0.0000) 13 O 4.423166 1.555834 24.597748 ( 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 3.197693 3.111980 20.211405 ( 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 -0.001301 3.154929 23.361893 ( 0.0000, 0.0000, 0.0000) 23 O 3.197899 3.139693 22.740559 ( 0.0000, 0.0000, 0.0000) 24 O 1.261468 4.693217 21.412592 ( 0.0000, 0.0000, 0.0000) 25 O 5.133466 4.693760 21.412750 ( 0.0000, 0.0000, 0.0000) 26 O -0.000298 3.063569 25.779209 ( 0.0000, 0.0000, 0.0000) 27 O 4.438951 4.665114 24.767485 ( 0.0000, 0.0000, 0.0000) 28 O 1.954550 4.665526 24.764998 ( 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 3.197161 6.217510 20.172861 ( 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 -0.000941 6.212927 23.446122 ( 0.0000, 0.0000, 0.0000) 38 O 3.197559 6.212577 22.801891 ( 0.0000, 0.0000, 0.0000) 39 O 1.260975 7.735376 21.420933 ( 0.0000, 0.0000, 0.0000) 40 O 5.133993 7.735018 21.420421 ( 0.0000, 0.0000, 0.0000) 41 O 4.437229 7.761967 24.768095 ( 0.0000, 0.0000, 0.0000) 42 O 1.957002 7.762842 24.766627 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000239 -0.039339 21.412227 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197728 1.552856 21.485234 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196930 0.012420 24.881918 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000787 1.550988 24.656814 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000203 3.143832 21.409580 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197415 4.679940 21.486988 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196676 3.098177 24.886590 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000928 4.619827 24.678498 ( 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 3.197536 7.750908 21.488216 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000813 7.804054 24.673222 ( 0.0000, 0.0000, 0.0000) 68 O 3.195529 6.193701 26.662245 ( 0.0000, 0.0000, 0.0000) 69 O 3.193625 3.013145 26.584393 ( 0.0000, 0.0000, 0.0000) 70 O 3.198092 0.095096 26.580578 ( 0.0000, 0.0000, 0.0000) 71 O 1.970716 1.553958 24.594493 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196797 6.216518 24.951473 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000236 6.216187 21.437316 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:04:41 -3.04 +inf -529.248947 3 1 iter: 2 20:05:41 -3.73 -3.15 -529.344806 3 1 iter: 3 20:06:40 -3.88 -2.60 -529.320025 3 1 iter: 4 20:07:39 -4.20 -2.53 -529.252187 3 1 iter: 5 20:08:39 -5.07 -3.19 -529.239824 3 1 iter: 6 20:09:38 -5.54 -3.52 -529.238993 2 1 iter: 7 20:10:37 -5.56 -3.57 -529.234269 2 1 iter: 8 20:11:37 -5.76 -3.68 -529.235532 2 1 iter: 9 20:12:36 -5.99 -4.02 -529.235314 2 1 iter: 10 20:13:36 -6.06 -4.03 -529.235621 2 1 iter: 11 20:14:35 -6.08 -4.19 -529.235788 2 1 iter: 12 20:15:34 -6.36 -4.03 -529.235930 2 1 iter: 13 20:16:33 -6.90 -4.34 -529.234979 2 1 iter: 14 20:17:29 -7.30 -4.13 -529.235679 2 1 iter: 15 20:18:25 -7.60 -4.53 -529.235600 2 1 Converged after 15 iterations. Dipole moment: (-56.521376, -47.207111, -0.282081) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.112883 Potential: -568.629082 External: +0.000000 XC: -386.391151 Entropy (-ST): -1.888291 Local: +23.615896 -------------------------- Free energy: -530.179746 Extrapolated: -529.235600 Dipole-layer corrected work functions: 5.685717, 6.541525 eV Fermi level: -6.11362 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18079 0.44125 0 339 -6.14570 0.38634 0 340 -6.10551 0.31982 0 341 -6.07936 0.27678 1 338 -6.19208 0.45777 1 339 -6.12104 0.34569 1 340 -6.10656 0.32158 1 341 -6.09837 0.30797 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.01714 -0.38230 1 O -0.00010 0.00481 0.52186 2 O -0.45838 -0.00002 -0.66967 3 O 0.45832 0.00001 -0.66966 4 O -0.00077 0.01540 -0.03520 5 O 0.00054 -0.01250 0.38360 6 O -0.05677 -0.00171 0.02668 7 O 0.05679 -0.00178 0.02670 8 O -0.00217 0.09213 -0.08696 9 O -0.00093 0.01828 -0.05291 10 O -0.01136 -0.00553 -0.02366 11 O 0.00959 -0.00600 -0.02327 12 O -0.00049 -0.02750 0.00370 13 O -0.01597 -0.00704 0.02987 14 O -0.00001 -0.01873 -0.38194 15 O 0.00003 -0.00409 0.52336 16 O -0.45449 0.00012 -0.66513 17 O 0.45450 0.00015 -0.66510 18 O -0.00069 -0.00385 -0.02832 19 O 0.00003 -0.01541 0.35716 20 O -0.00061 0.00789 -0.03777 21 O 0.00046 0.00744 -0.03833 22 O 0.00033 -0.06744 -0.07684 23 O -0.00163 -0.01125 -0.06044 24 O -0.04345 0.06625 0.03777 25 O 0.04306 0.06416 0.03443 26 O 0.00210 0.02185 0.03997 27 O 0.06357 -0.00439 -0.06846 28 O -0.05892 -0.00434 -0.06267 29 O -0.00002 -0.00209 -0.33561 30 O 0.00025 0.00038 0.51518 31 O -0.45463 -0.00016 -0.66510 32 O 0.45465 -0.00022 -0.66505 33 O -0.00161 -0.00812 -0.00848 34 O 0.00022 0.00256 0.30412 35 O 0.00153 -0.00882 -0.04134 36 O -0.00163 -0.00829 -0.04177 37 O 0.00398 -0.00880 -0.00843 38 O -0.00042 -0.00095 -0.03229 39 O -0.04265 -0.06053 0.00254 40 O 0.04236 -0.06021 0.00163 41 O 0.06215 0.01517 -0.05553 42 O -0.06435 0.01654 -0.05539 43 O -0.00004 0.00678 1.39373 44 O 0.00003 -0.00627 1.39304 45 O -0.00004 0.00066 1.40377 46 Ru 0.00004 0.00465 1.69070 47 Ru 0.00008 0.00175 -2.32700 48 Ru 0.00015 -0.03512 0.62582 49 Ru -0.00027 0.00031 -0.36504 50 Ru -0.00083 -0.00666 -0.01345 51 Ru -0.00014 -0.00796 -0.04034 52 Ru 0.00085 -0.11021 0.00344 53 Ru -0.00240 0.00095 0.07843 54 Ru 0.00001 -0.00435 1.69066 55 Ru -0.00012 -0.01872 -2.36039 56 Ru -0.00001 0.02257 0.61868 57 Ru 0.00023 0.01414 -0.47780 58 Ru -0.00089 -0.01088 0.00655 59 Ru 0.00050 -0.00570 0.00174 60 Ru -0.00001 0.06543 -0.02356 61 Ru 0.00092 0.00803 -0.05936 62 Ru 0.00001 -0.00026 1.66141 63 Ru 0.00003 0.01694 -2.36004 64 Ru -0.00094 0.00118 0.41806 65 Ru 0.00007 -0.00771 -0.47406 66 Ru -0.00016 0.00973 0.00528 67 Ru 0.00125 0.00856 0.01710 68 O -0.00261 0.03121 0.02349 69 O 0.02074 -0.01775 0.00813 70 O -0.00445 0.01673 0.03501 71 O 0.01325 -0.00066 0.03787 72 Ru -0.00022 0.00136 -0.17720 73 Ti 0.00116 -0.00703 0.03700 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ti 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 3.197703 -0.009283 20.213970 ( 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 -0.002285 -0.051542 23.359888 ( 0.0000, 0.0000, 0.0000) 9 O 3.197938 -0.030171 22.738510 ( 0.0000, 0.0000, 0.0000) 10 O 1.226970 1.551352 21.439436 ( 0.0000, 0.0000, 0.0000) 11 O 5.168241 1.551502 21.439069 ( 0.0000, 0.0000, 0.0000) 12 O -0.000334 0.037330 25.776477 ( 0.0000, 0.0000, 0.0000) 13 O 4.422392 1.553841 24.600081 ( 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 3.197700 3.113449 20.212796 ( 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 -0.001419 3.150740 23.358302 ( 0.0000, 0.0000, 0.0000) 23 O 3.197742 3.135533 22.735914 ( 0.0000, 0.0000, 0.0000) 24 O 1.260326 4.695391 21.416298 ( 0.0000, 0.0000, 0.0000) 25 O 5.134685 4.695999 21.416115 ( 0.0000, 0.0000, 0.0000) 26 O -0.000135 3.063493 25.773724 ( 0.0000, 0.0000, 0.0000) 27 O 4.439164 4.661886 24.757296 ( 0.0000, 0.0000, 0.0000) 28 O 1.954457 4.662098 24.755221 ( 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 3.196952 6.217071 20.170559 ( 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 -0.000895 6.214954 23.449762 ( 0.0000, 0.0000, 0.0000) 38 O 3.197746 6.212068 22.811532 ( 0.0000, 0.0000, 0.0000) 39 O 1.260944 7.733587 21.422355 ( 0.0000, 0.0000, 0.0000) 40 O 5.134014 7.733176 21.421577 ( 0.0000, 0.0000, 0.0000) 41 O 4.437234 7.766052 24.759303 ( 0.0000, 0.0000, 0.0000) 42 O 1.956827 7.766952 24.757890 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000261 -0.039205 21.412215 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197771 1.552937 21.483866 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196931 0.008368 24.887621 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000880 1.550483 24.658585 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000203 3.142885 21.410029 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197491 4.682804 21.489270 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196598 3.101697 24.888865 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001028 4.619081 24.669983 ( 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 3.197548 7.747771 21.490182 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000864 7.807175 24.671217 ( 0.0000, 0.0000, 0.0000) 68 O 3.195647 6.196995 26.647044 ( 0.0000, 0.0000, 0.0000) 69 O 3.195726 3.014716 26.586456 ( 0.0000, 0.0000, 0.0000) 70 O 3.197863 0.092741 26.585640 ( 0.0000, 0.0000, 0.0000) 71 O 1.971357 1.552225 24.596861 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196790 6.216041 24.936951 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000171 6.216874 21.437322 ( 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 20:20:39 -2.34 +inf -529.875236 3 1 iter: 2 20:21:38 -1.70 -2.23 -590.268081 32 1 iter: 3 20:22:37 -1.90 -1.29 -529.330052 35 1 iter: 4 20:23:36 -2.69 -2.68 -529.293234 3 1 iter: 5 20:24:35 -3.39 -2.80 -529.246699 3 1 iter: 6 20:25:34 -3.90 -3.15 -529.245619 3 1 iter: 7 20:26:33 -4.07 -3.19 -529.244732 2 1 iter: 8 20:27:31 -4.53 -3.38 -529.249465 3 1 iter: 9 20:28:30 -5.07 -3.35 -529.241815 3 1 iter: 10 20:29:29 -5.12 -3.31 -529.245416 2 1 iter: 11 20:30:29 -5.08 -3.59 -529.244440 3 1 iter: 12 20:31:28 -5.37 -3.59 -529.241775 3 1 iter: 13 20:32:27 -5.56 -3.59 -529.241927 3 1 iter: 14 20:33:25 -5.99 -3.90 -529.243237 2 1 iter: 15 20:34:24 -6.09 -3.99 -529.241942 2 1 iter: 16 20:35:23 -6.17 -4.12 -529.243198 2 1 iter: 17 20:36:22 -6.55 -4.13 -529.242892 2 1 iter: 18 20:37:21 -6.68 -4.17 -529.241646 2 1 iter: 19 20:38:20 -6.73 -3.84 -529.242561 2 1 iter: 20 20:39:20 -6.94 -4.36 -529.242932 2 1 iter: 21 20:40:19 -7.06 -4.39 -529.242580 2 1 iter: 22 20:41:18 -7.05 -4.55 -529.242909 2 1 iter: 23 20:42:17 -7.23 -4.64 -529.242837 2 1 iter: 24 20:43:16 -7.31 -4.77 -529.242176 2 1 iter: 25 20:44:13 -7.28 -4.13 -529.242993 2 1 iter: 26 20:45:07 -7.68 -4.68 -529.242944 2 1 Converged after 26 iterations. Dipole moment: (-56.496369, -47.362023, -0.279736) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +404.125214 Potential: -569.446873 External: +0.000000 XC: -386.596565 Entropy (-ST): -1.885874 Local: +23.618216 -------------------------- Free energy: -530.185881 Extrapolated: -529.242944 Dipole-layer corrected work functions: 5.685708, 6.534403 eV Fermi level: -6.11006 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17618 0.43970 0 339 -6.14581 0.39230 0 340 -6.10297 0.32153 0 341 -6.07178 0.27032 1 338 -6.18671 0.45519 1 339 -6.11822 0.34693 1 340 -6.10020 0.31693 1 341 -6.09463 0.30768 Gap: 0.015 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 -0.00002 0.01640 -0.38231 1 O -0.00004 0.00895 0.52534 2 O -0.45759 -0.00008 -0.66961 3 O 0.45752 -0.00006 -0.66960 4 O -0.00090 0.00840 -0.04380 5 O 0.00066 -0.01486 0.37731 6 O -0.05937 -0.00181 0.02998 7 O 0.05938 -0.00184 0.02996 8 O 0.00024 0.09022 -0.05177 9 O 0.00041 -0.03758 -0.04569 10 O 0.03802 -0.00843 -0.02106 11 O -0.03923 -0.00843 -0.02018 12 O -0.00033 0.00303 0.02919 13 O -0.01973 0.00225 0.03147 14 O -0.00001 -0.01773 -0.38159 15 O 0.00000 -0.00839 0.52563 16 O -0.45382 0.00012 -0.66586 17 O 0.45383 0.00018 -0.66581 18 O -0.00079 0.00316 -0.02980 19 O 0.00019 -0.00873 0.35533 20 O 0.00172 0.00597 -0.04090 21 O -0.00186 0.00538 -0.04166 22 O 0.00142 -0.06469 -0.03756 23 O -0.00069 0.04303 -0.03341 24 O -0.03594 0.05460 0.04322 25 O 0.03449 0.05159 0.04061 26 O 0.00059 0.02764 0.07516 27 O 0.03676 0.02447 -0.03512 28 O -0.03423 0.02256 -0.02641 29 O -0.00001 -0.00145 -0.33594 30 O 0.00039 0.00050 0.52106 31 O -0.45393 -0.00013 -0.66579 32 O 0.45396 -0.00020 -0.66573 33 O 0.00005 -0.00700 -0.00867 34 O 0.00049 0.00300 0.30268 35 O 0.00301 -0.00691 -0.04290 36 O -0.00311 -0.00628 -0.04356 37 O 0.00434 -0.01101 -0.06503 38 O -0.00164 0.01813 -0.06039 39 O -0.03619 -0.04647 0.00094 40 O 0.03574 -0.04577 0.00205 41 O 0.05668 -0.02232 -0.02673 42 O -0.05415 -0.02816 -0.01997 43 O -0.00002 0.00720 1.39221 44 O 0.00002 -0.00692 1.39163 45 O -0.00002 0.00090 1.40574 46 Ru 0.00003 0.00517 1.68879 47 Ru 0.00006 0.00113 -2.32261 48 Ru 0.00007 -0.05025 0.62756 49 Ru -0.00027 -0.00031 -0.36648 50 Ru -0.00107 -0.01817 -0.02369 51 Ru -0.00118 -0.01784 -0.02165 52 Ru 0.00093 -0.01465 -0.03045 53 Ru -0.00349 -0.01497 0.04206 54 Ru 0.00003 -0.00514 1.68847 55 Ru -0.00011 -0.02191 -2.36271 56 Ru 0.00002 0.03863 0.62046 57 Ru 0.00018 0.01125 -0.47805 58 Ru -0.00026 0.00365 -0.01090 59 Ru -0.00026 -0.05574 -0.03264 60 Ru 0.00334 -0.05089 -0.04756 61 Ru 0.00135 -0.01089 -0.02716 62 Ru 0.00002 -0.00000 1.66041 63 Ru -0.00004 0.02072 -2.36249 64 Ru -0.00156 0.00014 0.40538 65 Ru 0.00007 -0.00625 -0.47560 66 Ru -0.00023 0.07134 -0.02757 67 Ru 0.00044 0.01877 0.00346 68 O -0.00035 0.02694 0.08726 69 O 0.00803 -0.01215 -0.01993 70 O -0.00356 0.01513 -0.01469 71 O 0.01741 0.01012 0.05117 72 Ru 0.00079 0.01149 -0.18791 73 Ti 0.00097 -0.01365 0.02815 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ti 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 3.197667 -0.009138 20.212529 ( 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 -0.002335 -0.047895 23.357978 ( 0.0000, 0.0000, 0.0000) 9 O 3.197871 -0.028604 22.735595 ( 0.0000, 0.0000, 0.0000) 10 O 1.226223 1.551072 21.438062 ( 0.0000, 0.0000, 0.0000) 11 O 5.168902 1.551181 21.437703 ( 0.0000, 0.0000, 0.0000) 12 O -0.000387 0.036522 25.776530 ( 0.0000, 0.0000, 0.0000) 13 O 4.421971 1.553201 24.601296 ( 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 3.197662 3.113689 20.211558 ( 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 -0.001385 3.147372 23.356241 ( 0.0000, 0.0000, 0.0000) 23 O 3.197598 3.134129 22.733332 ( 0.0000, 0.0000, 0.0000) 24 O 1.259022 4.697256 21.418331 ( 0.0000, 0.0000, 0.0000) 25 O 5.135990 4.697807 21.417960 ( 0.0000, 0.0000, 0.0000) 26 O -0.000083 3.064120 25.775912 ( 0.0000, 0.0000, 0.0000) 27 O 4.439577 4.661760 24.752450 ( 0.0000, 0.0000, 0.0000) 28 O 1.954191 4.661803 24.750773 ( 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 3.196908 6.216757 20.169733 ( 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 -0.000758 6.215627 23.450802 ( 0.0000, 0.0000, 0.0000) 38 O 3.197830 6.212301 22.808660 ( 0.0000, 0.0000, 0.0000) 39 O 1.260179 7.732369 21.422488 ( 0.0000, 0.0000, 0.0000) 40 O 5.134761 7.731974 21.421642 ( 0.0000, 0.0000, 0.0000) 41 O 4.437806 7.766110 24.755613 ( 0.0000, 0.0000, 0.0000) 42 O 1.956259 7.766945 24.754413 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000298 -0.038955 21.412231 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197732 1.552564 21.482386 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196958 0.005673 24.889184 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000951 1.551315 24.662657 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000219 3.141934 21.410311 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197515 4.682519 21.488548 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196638 3.103164 24.888830 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001011 4.617887 24.665764 ( 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 3.197550 7.748385 21.489344 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000854 7.808675 24.669762 ( 0.0000, 0.0000, 0.0000) 68 O 3.195555 6.198706 26.645652 ( 0.0000, 0.0000, 0.0000) 69 O 3.196688 3.013632 26.586272 ( 0.0000, 0.0000, 0.0000) 70 O 3.197686 0.093653 26.586602 ( 0.0000, 0.0000, 0.0000) 71 O 1.971713 1.551872 24.598535 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196814 6.215691 24.933921 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000120 6.216668 21.438764 ( 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 20:47:20 -3.08 +inf -529.315106 3 1 iter: 2 20:48:18 -2.40 -2.56 -541.174383 3 1 iter: 3 20:49:18 -2.48 -1.58 -529.410427 3 1 iter: 4 20:50:18 -3.17 -2.51 -529.309786 3 1 iter: 5 20:51:17 -4.03 -2.75 -529.274448 3 1 iter: 6 20:52:16 -4.31 -3.05 -529.254637 3 1 iter: 7 20:53:15 -4.51 -3.38 -529.244665 3 1 iter: 8 20:54:13 -5.31 -3.81 -529.249440 2 1 iter: 9 20:55:12 -5.32 -3.53 -529.244374 2 1 iter: 10 20:56:11 -5.72 -3.66 -529.244614 2 1 iter: 11 20:57:10 -5.95 -3.92 -529.245005 2 1 iter: 12 20:58:09 -6.01 -3.93 -529.244072 2 1 iter: 13 20:59:08 -6.17 -3.93 -529.244004 2 1 iter: 14 21:00:08 -6.44 -4.01 -529.245095 2 1 iter: 15 21:01:07 -6.55 -4.35 -529.244036 2 1 iter: 16 21:02:05 -6.66 -4.02 -529.244560 2 1 iter: 17 21:03:04 -6.96 -4.30 -529.244440 2 1 iter: 18 21:04:04 -7.60 -4.24 -529.244384 2 1 Converged after 18 iterations. Dipole moment: (-56.499839, -47.670562, -0.279231) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +404.473543 Potential: -569.747589 External: +0.000000 XC: -386.647014 Entropy (-ST): -1.887948 Local: +23.620650 -------------------------- Free energy: -530.188358 Extrapolated: -529.244384 Dipole-layer corrected work functions: 5.686348, 6.533510 eV Fermi level: -6.10993 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17562 0.43904 0 339 -6.14591 0.39266 0 340 -6.10280 0.32146 0 341 -6.06921 0.26638 1 338 -6.18667 0.45531 1 339 -6.11796 0.34671 1 340 -6.10028 0.31727 1 341 -6.09515 0.30875 Gap: 0.015 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 -0.00002 0.01585 -0.38255 1 O -0.00000 0.00870 0.52337 2 O -0.45927 -0.00000 -0.66933 3 O 0.45921 0.00000 -0.66932 4 O -0.00091 0.00161 -0.03597 5 O 0.00063 -0.01978 0.37461 6 O -0.05958 -0.00145 0.02811 7 O 0.05956 -0.00148 0.02801 8 O 0.00161 0.05851 -0.00174 9 O 0.00024 -0.05394 -0.01896 10 O 0.06255 -0.00708 -0.02377 11 O -0.06357 -0.00627 -0.02284 12 O -0.00026 0.00989 0.02755 13 O -0.01840 0.00167 0.03023 14 O -0.00002 -0.01694 -0.38236 15 O 0.00001 -0.00792 0.52257 16 O -0.45568 0.00014 -0.66535 17 O 0.45570 0.00019 -0.66528 18 O -0.00066 0.00350 -0.01896 19 O 0.00025 0.00041 0.35987 20 O 0.00151 0.00551 -0.04390 21 O -0.00169 0.00489 -0.04472 22 O 0.00296 -0.03034 0.00399 23 O 0.00052 0.04328 -0.01178 24 O -0.01029 0.02408 0.03073 25 O 0.00874 0.02148 0.03008 26 O 0.00047 0.04211 0.04841 27 O 0.01318 0.01607 -0.01045 28 O -0.01035 0.01472 -0.00370 29 O -0.00001 -0.00096 -0.33693 30 O 0.00042 0.00018 0.51827 31 O -0.45587 -0.00026 -0.66537 32 O 0.45590 -0.00033 -0.66530 33 O 0.00078 -0.00457 0.00374 34 O 0.00061 0.00287 0.29407 35 O 0.00187 -0.00694 -0.04547 36 O -0.00200 -0.00630 -0.04624 37 O 0.00335 -0.00433 -0.07928 38 O -0.00217 0.01969 -0.02262 39 O -0.01541 -0.02316 0.00010 40 O 0.01486 -0.02273 0.00162 41 O 0.02949 -0.02453 -0.00669 42 O -0.02580 -0.02843 -0.00139 43 O -0.00000 0.00666 1.38615 44 O -0.00000 -0.00627 1.38560 45 O -0.00001 0.00078 1.40014 46 Ru 0.00003 0.00492 1.69396 47 Ru 0.00005 0.00102 -2.32891 48 Ru -0.00002 -0.05017 0.61439 49 Ru -0.00017 -0.00059 -0.37159 50 Ru -0.00045 -0.04162 -0.04147 51 Ru -0.00130 -0.00217 -0.02939 52 Ru -0.00041 0.04859 -0.07407 53 Ru -0.00240 -0.01888 -0.01181 54 Ru 0.00002 -0.00490 1.69352 55 Ru -0.00011 -0.02277 -2.36933 56 Ru -0.00000 0.03934 0.61034 57 Ru 0.00019 0.01506 -0.47265 58 Ru -0.00051 0.03318 -0.04188 59 Ru -0.00046 -0.05910 -0.05480 60 Ru 0.00319 -0.10421 -0.06289 61 Ru 0.00226 -0.02136 0.02517 62 Ru 0.00001 -0.00006 1.66618 63 Ru -0.00009 0.02169 -2.36952 64 Ru -0.00170 0.00011 0.39795 65 Ru 0.00009 -0.01160 -0.47281 66 Ru -0.00053 0.06373 -0.04541 67 Ru 0.00063 0.01484 -0.00747 68 O 0.00008 0.02362 0.03041 69 O 0.00170 0.01150 -0.02301 70 O -0.00192 -0.00671 -0.01174 71 O 0.01760 0.00852 0.05300 72 Ru 0.00141 0.00790 -0.14764 73 Ti 0.00052 -0.00891 0.01311 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ti 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 3.197634 -0.008929 20.211138 ( 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 -0.002342 -0.044980 23.356623 ( 0.0000, 0.0000, 0.0000) 9 O 3.197861 -0.029170 22.734130 ( 0.0000, 0.0000, 0.0000) 10 O 1.226960 1.550805 21.437071 ( 0.0000, 0.0000, 0.0000) 11 O 5.168110 1.550915 21.436734 ( 0.0000, 0.0000, 0.0000) 12 O -0.000408 0.036220 25.777076 ( 0.0000, 0.0000, 0.0000) 13 O 4.421486 1.552953 24.602343 ( 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 3.197632 3.113775 20.210622 ( 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 -0.001318 3.145382 23.355200 ( 0.0000, 0.0000, 0.0000) 23 O 3.197556 3.134556 22.732082 ( 0.0000, 0.0000, 0.0000) 24 O 1.258187 4.698943 21.419806 ( 0.0000, 0.0000, 0.0000) 25 O 5.136790 4.699407 21.419347 ( 0.0000, 0.0000, 0.0000) 26 O -0.000047 3.065172 25.777411 ( 0.0000, 0.0000, 0.0000) 27 O 4.440404 4.662083 24.750559 ( 0.0000, 0.0000, 0.0000) 28 O 1.953495 4.661988 24.749181 ( 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 3.196902 6.216515 20.169599 ( 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 -0.000635 6.215472 23.449574 ( 0.0000, 0.0000, 0.0000) 38 O 3.197806 6.212778 22.807231 ( 0.0000, 0.0000, 0.0000) 39 O 1.259432 7.730927 21.422540 ( 0.0000, 0.0000, 0.0000) 40 O 5.135488 7.730550 21.421704 ( 0.0000, 0.0000, 0.0000) 41 O 4.439069 7.765642 24.754280 ( 0.0000, 0.0000, 0.0000) 42 O 1.955079 7.766401 24.753272 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000325 -0.039525 21.411388 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197699 1.552350 21.481089 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196961 0.004723 24.888584 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001041 1.551360 24.664346 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000239 3.142016 21.409800 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197514 4.681499 21.487306 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196707 3.102498 24.887742 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000962 4.617180 24.664280 ( 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 3.197539 7.749644 21.488228 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000831 7.809576 24.669148 ( 0.0000, 0.0000, 0.0000) 68 O 3.195531 6.199886 26.644277 ( 0.0000, 0.0000, 0.0000) 69 O 3.197139 3.013523 26.585503 ( 0.0000, 0.0000, 0.0000) 70 O 3.197570 0.093770 26.586526 ( 0.0000, 0.0000, 0.0000) 71 O 1.972138 1.551903 24.600248 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196849 6.215630 24.929933 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000087 6.216298 21.439787 ( 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 21:06:17 -3.09 +inf -530.904591 2 1 iter: 2 21:07:17 -1.33 -2.01 -659.886665 37 1 iter: 3 21:08:16 -1.58 -1.13 -529.943453 35 1 iter: 4 21:09:14 -2.25 -2.16 -529.289283 3 1 iter: 5 21:10:13 -2.69 -2.72 -529.271799 3 1 iter: 6 21:11:06 -3.09 -3.05 -529.256532 3 1 iter: 7 21:12:04 -3.48 -3.32 -529.249192 2 1 iter: 8 21:13:03 -3.74 -3.46 -529.244793 2 1 iter: 9 21:14:02 -3.95 -3.17 -529.246332 2 1 iter: 10 21:15:01 -4.15 -3.41 -529.252817 3 1 iter: 11 21:16:01 -4.44 -3.48 -529.248397 3 1 iter: 12 21:16:59 -4.64 -3.38 -529.248366 3 1 iter: 13 21:17:59 -4.86 -3.84 -529.246973 2 1 iter: 14 21:18:58 -5.01 -3.70 -529.247419 2 1 iter: 15 21:19:57 -5.23 -3.87 -529.245708 2 1 iter: 16 21:20:55 -5.54 -3.73 -529.246414 2 1 iter: 17 21:21:54 -5.74 -3.83 -529.245935 2 1 iter: 18 21:22:53 -5.77 -3.85 -529.249143 2 1 iter: 19 21:23:52 -6.15 -3.70 -529.246938 2 1 iter: 20 21:24:51 -6.45 -4.53 -529.246852 2 1 iter: 21 21:25:50 -6.74 -4.60 -529.247128 2 1 iter: 22 21:26:49 -6.98 -4.63 -529.246970 2 1 iter: 23 21:27:48 -7.09 -4.69 -529.246900 2 1 iter: 24 21:28:47 -7.41 -4.80 -529.246968 2 1 Converged after 24 iterations. Dipole moment: (-56.508197, -47.786583, -0.282102) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +404.310696 Potential: -569.604306 External: +0.000000 XC: -386.632194 Entropy (-ST): -1.886666 Local: +23.622169 -------------------------- Free energy: -530.190301 Extrapolated: -529.246968 Dipole-layer corrected work functions: 5.685728, 6.541601 eV Fermi level: -6.11366 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18020 0.44030 0 339 -6.14972 0.39279 0 340 -6.10593 0.32044 0 341 -6.07076 0.26290 1 338 -6.19071 0.45574 1 339 -6.12255 0.34814 1 340 -6.10282 0.31528 1 341 -6.09836 0.30787 Gap: 0.017 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 -0.00003 0.01607 -0.38310 1 O 0.00001 0.00834 0.52119 2 O -0.45883 -0.00009 -0.66980 3 O 0.45878 -0.00003 -0.66979 4 O -0.00076 -0.00405 -0.02802 5 O 0.00053 -0.02300 0.36918 6 O -0.05850 -0.00123 0.02761 7 O 0.05846 -0.00126 0.02748 8 O 0.00206 0.03707 0.01772 9 O -0.00017 -0.03539 -0.00259 10 O 0.03990 -0.00718 -0.01871 11 O -0.04089 -0.00659 -0.01844 12 O -0.00016 0.01876 0.04018 13 O -0.00403 -0.00414 0.00733 14 O -0.00003 -0.01733 -0.38273 15 O 0.00002 -0.00754 0.52034 16 O -0.45536 -0.00005 -0.66565 17 O 0.45538 0.00006 -0.66559 18 O -0.00069 0.00449 -0.01856 19 O 0.00019 0.00354 0.35765 20 O 0.00141 0.00596 -0.04426 21 O -0.00160 0.00536 -0.04511 22 O 0.00391 -0.01662 0.01005 23 O 0.00015 0.02850 0.00119 24 O 0.01304 0.00119 0.01861 25 O -0.01382 -0.00062 0.01911 26 O -0.00039 0.01787 0.04428 27 O -0.01026 0.00671 -0.01794 28 O 0.01106 0.00524 -0.01264 29 O -0.00002 -0.00070 -0.33769 30 O 0.00043 0.00013 0.51391 31 O -0.45549 -0.00008 -0.66573 32 O 0.45553 -0.00012 -0.66567 33 O 0.00089 -0.00351 0.00749 34 O 0.00062 0.00257 0.28174 35 O 0.00205 -0.00774 -0.04554 36 O -0.00218 -0.00711 -0.04634 37 O 0.00259 0.00036 -0.05262 38 O -0.00205 0.01626 -0.02571 39 O 0.00866 -0.00187 -0.00236 40 O -0.00938 -0.00102 -0.00092 41 O -0.00077 -0.01305 -0.01326 42 O 0.00189 -0.01621 -0.00858 43 O -0.00000 0.00675 1.39647 44 O 0.00000 -0.00629 1.39591 45 O -0.00001 0.00067 1.41055 46 Ru 0.00003 0.00500 1.69289 47 Ru 0.00003 0.00068 -2.32908 48 Ru -0.00010 -0.04760 0.61034 49 Ru -0.00008 -0.00021 -0.37244 50 Ru -0.00050 -0.01338 -0.02146 51 Ru -0.00130 -0.00155 -0.01236 52 Ru -0.00022 0.04920 -0.03466 53 Ru -0.00062 -0.00271 -0.00609 54 Ru 0.00003 -0.00510 1.69241 55 Ru -0.00011 -0.02230 -2.36716 56 Ru -0.00005 0.03778 0.60847 57 Ru 0.00017 0.02145 -0.47103 58 Ru -0.00021 0.01160 -0.02093 59 Ru -0.00058 -0.02429 -0.03924 60 Ru 0.00213 -0.07871 -0.03473 61 Ru 0.00244 -0.01391 0.01532 62 Ru 0.00002 -0.00002 1.66539 63 Ru -0.00009 0.02153 -2.36788 64 Ru -0.00173 -0.00040 0.40294 65 Ru 0.00011 -0.01878 -0.47110 66 Ru -0.00042 0.02873 -0.03980 67 Ru 0.00103 0.01103 -0.02499 68 O -0.00024 0.02402 -0.05915 69 O -0.00033 0.01646 -0.03552 70 O -0.00071 -0.01377 -0.03936 71 O 0.00477 0.00239 0.02646 72 Ru 0.00163 -0.00542 -0.05669 73 Ti 0.00041 -0.01023 0.01251 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ti 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 3.197564 -0.009119 20.208870 ( 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 -0.002342 -0.039501 23.355047 ( 0.0000, 0.0000, 0.0000) 9 O 3.197782 -0.029114 22.730417 ( 0.0000, 0.0000, 0.0000) 10 O 1.228193 1.550209 21.434788 ( 0.0000, 0.0000, 0.0000) 11 O 5.166754 1.550308 21.434465 ( 0.0000, 0.0000, 0.0000) 12 O -0.000470 0.036154 25.778886 ( 0.0000, 0.0000, 0.0000) 13 O 4.420700 1.551987 24.604392 ( 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 3.197572 3.114428 20.208958 ( 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 -0.001136 3.140925 23.353286 ( 0.0000, 0.0000, 0.0000) 23 O 3.197422 3.134252 22.729159 ( 0.0000, 0.0000, 0.0000) 24 O 1.257145 4.701204 21.423206 ( 0.0000, 0.0000, 0.0000) 25 O 5.137800 4.701535 21.422541 ( 0.0000, 0.0000, 0.0000) 26 O 0.000012 3.066893 25.780444 ( 0.0000, 0.0000, 0.0000) 27 O 4.440658 4.661612 24.744026 ( 0.0000, 0.0000, 0.0000) 28 O 1.953461 4.661246 24.743323 ( 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 6.216005 20.168925 ( 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 -0.000388 6.216356 23.447734 ( 0.0000, 0.0000, 0.0000) 38 O 3.197814 6.213722 22.805205 ( 0.0000, 0.0000, 0.0000) 39 O 1.258812 7.729244 21.422848 ( 0.0000, 0.0000, 0.0000) 40 O 5.136063 7.728903 21.421979 ( 0.0000, 0.0000, 0.0000) 41 O 4.440021 7.765811 24.749192 ( 0.0000, 0.0000, 0.0000) 42 O 1.954216 7.766367 24.748611 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000382 -0.040130 21.410129 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197611 1.551999 21.478794 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196967 0.003964 24.888777 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001170 1.551637 24.667337 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000268 3.141768 21.408831 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197520 4.680254 21.485043 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196842 3.100344 24.886206 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000857 4.615213 24.660454 ( 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 3.197520 7.751321 21.485925 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000791 7.811946 24.666962 ( 0.0000, 0.0000, 0.0000) 68 O 3.195475 6.202961 26.638534 ( 0.0000, 0.0000, 0.0000) 69 O 3.198279 3.013663 26.584052 ( 0.0000, 0.0000, 0.0000) 70 O 3.197337 0.093505 26.586571 ( 0.0000, 0.0000, 0.0000) 71 O 1.972865 1.551530 24.603664 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196938 6.215164 24.921580 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000013 6.215809 21.441463 ( 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 21:31:02 -2.81 +inf -529.311985 3 1 iter: 2 21:32:01 -2.69 -2.74 -535.813922 2 1 iter: 3 21:33:00 -2.90 -1.65 -529.294533 3 1 iter: 4 21:33:59 -3.55 -2.89 -529.270477 3 1 iter: 5 21:34:58 -4.27 -3.11 -529.262848 3 1 iter: 6 21:35:58 -4.87 -3.26 -529.249995 3 1 iter: 7 21:36:54 -5.31 -3.47 -529.250439 2 1 iter: 8 21:37:49 -5.48 -3.59 -529.248126 2 1 iter: 9 21:38:48 -5.76 -3.59 -529.249161 2 1 iter: 10 21:39:47 -5.60 -3.70 -529.252179 3 1 iter: 11 21:40:46 -5.86 -3.52 -529.253374 3 1 iter: 12 21:41:44 -6.12 -3.54 -529.248958 2 1 iter: 13 21:42:44 -5.99 -3.93 -529.250370 2 1 iter: 14 21:43:43 -5.80 -3.89 -529.248685 2 1 iter: 15 21:44:42 -6.55 -4.36 -529.248337 2 1 iter: 16 21:45:40 -6.93 -4.15 -529.248539 2 1 iter: 17 21:46:40 -7.09 -4.39 -529.249131 2 1 iter: 18 21:47:39 -7.33 -4.43 -529.248738 2 1 iter: 19 21:48:38 -7.37 -4.59 -529.248908 2 1 iter: 20 21:49:36 -7.65 -4.69 -529.249039 2 1 Converged after 20 iterations. Dipole moment: (-56.529358, -48.162293, -0.284685) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +404.852006 Potential: -570.074811 External: +0.000000 XC: -386.714157 Entropy (-ST): -1.885903 Local: +23.630874 -------------------------- Free energy: -530.191991 Extrapolated: -529.249039 Dipole-layer corrected work functions: 5.684905, 6.548614 eV Fermi level: -6.11676 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18434 0.44187 0 339 -6.15380 0.39436 0 340 -6.10785 0.31849 0 341 -6.07135 0.25893 1 338 -6.19408 0.45614 1 339 -6.12663 0.34978 1 340 -6.10505 0.31385 1 341 -6.10101 0.30714 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, 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 -0.00003 0.01617 -0.38286 1 O 0.00006 0.00779 0.52005 2 O -0.45799 -0.00012 -0.66998 3 O 0.45795 -0.00010 -0.66997 4 O -0.00041 -0.00952 -0.02241 5 O 0.00036 -0.03043 0.36069 6 O -0.05688 -0.00084 0.02816 7 O 0.05680 -0.00085 0.02791 8 O 0.00800 -0.02640 0.04593 9 O -0.00087 -0.02200 0.03753 10 O 0.01397 -0.00604 -0.00738 11 O -0.01493 -0.00515 -0.00840 12 O -0.00020 0.01492 0.01919 13 O 0.01896 -0.00904 -0.02567 14 O -0.00004 -0.01769 -0.38274 15 O 0.00003 -0.00696 0.51860 16 O -0.45476 -0.00007 -0.66562 17 O 0.45479 -0.00000 -0.66555 18 O -0.00062 0.00285 -0.01564 19 O 0.00014 0.01336 0.35695 20 O 0.00265 0.00630 -0.04432 21 O -0.00287 0.00573 -0.04526 22 O 0.00516 0.02827 0.03235 23 O 0.00002 0.00904 0.01950 24 O 0.04378 -0.04382 -0.01910 25 O -0.04412 -0.04426 -0.01571 26 O -0.00194 0.00109 -0.00846 27 O -0.03689 -0.01258 -0.00505 28 O 0.03142 -0.01441 -0.00345 29 O -0.00002 0.00001 -0.33849 30 O 0.00046 -0.00003 0.50930 31 O -0.45492 -0.00003 -0.66579 32 O 0.45495 -0.00009 -0.66572 33 O 0.00160 0.00109 0.01543 34 O 0.00070 0.00182 0.27110 35 O 0.00267 -0.00886 -0.04502 36 O -0.00284 -0.00829 -0.04595 37 O 0.00061 -0.00030 -0.01771 38 O -0.00219 0.01334 -0.04781 39 O 0.03271 0.03522 -0.00826 40 O -0.03373 0.03577 -0.00644 41 O -0.03385 -0.00243 0.00346 42 O 0.03004 -0.00200 0.00350 43 O 0.00001 0.00639 1.39774 44 O -0.00001 -0.00585 1.39734 45 O 0.00002 0.00058 1.41186 46 Ru 0.00003 0.00493 1.69111 47 Ru 0.00000 0.00014 -2.32466 48 Ru -0.00020 -0.04643 0.59391 49 Ru 0.00008 -0.00023 -0.37633 50 Ru -0.00015 0.00285 -0.00352 51 Ru -0.00101 0.00817 -0.00733 52 Ru -0.00093 0.02263 -0.03192 53 Ru 0.00210 0.01992 -0.00061 54 Ru 0.00003 -0.00528 1.69048 55 Ru -0.00012 -0.02227 -2.36052 56 Ru -0.00009 0.03816 0.59611 57 Ru 0.00018 0.02880 -0.46637 58 Ru -0.00018 0.00251 -0.00835 59 Ru -0.00050 0.00778 -0.02377 60 Ru 0.00087 -0.01780 -0.01970 61 Ru 0.00234 -0.01605 0.03103 62 Ru 0.00001 0.00008 1.66399 63 Ru -0.00013 0.02203 -2.36198 64 Ru -0.00182 -0.00102 0.39811 65 Ru 0.00015 -0.02747 -0.46822 66 Ru -0.00049 -0.01357 -0.03206 67 Ru 0.00135 0.01510 -0.03054 68 O 0.00019 0.00641 -0.14620 69 O -0.00774 0.03084 -0.02912 70 O 0.00225 -0.02902 -0.04260 71 O -0.01534 -0.00629 -0.02170 72 Ru 0.00205 -0.02157 0.02516 73 Ti -0.00052 -0.00601 0.00472 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ti 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 3.197554 -0.009295 20.208436 ( 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 -0.002221 -0.039602 23.355746 ( 0.0000, 0.0000, 0.0000) 9 O 3.197768 -0.029693 22.730788 ( 0.0000, 0.0000, 0.0000) 10 O 1.228783 1.550082 21.434582 ( 0.0000, 0.0000, 0.0000) 11 O 5.166147 1.550198 21.434248 ( 0.0000, 0.0000, 0.0000) 12 O -0.000475 0.036528 25.779435 ( 0.0000, 0.0000, 0.0000) 13 O 4.420872 1.551873 24.604188 ( 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 3.197561 3.114536 20.208673 ( 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 -0.001046 3.141110 23.353752 ( 0.0000, 0.0000, 0.0000) 23 O 3.197424 3.134624 22.729384 ( 0.0000, 0.0000, 0.0000) 24 O 1.257718 4.700616 21.423142 ( 0.0000, 0.0000, 0.0000) 25 O 5.137218 4.700930 21.422519 ( 0.0000, 0.0000, 0.0000) 26 O -0.000016 3.067089 25.780696 ( 0.0000, 0.0000, 0.0000) 27 O 4.440141 4.661421 24.743734 ( 0.0000, 0.0000, 0.0000) 28 O 1.953912 4.661029 24.743091 ( 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 3.196898 6.215996 20.169131 ( 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 -0.000361 6.216429 23.446918 ( 0.0000, 0.0000, 0.0000) 38 O 3.197773 6.214024 22.804483 ( 0.0000, 0.0000, 0.0000) 39 O 1.259212 7.729721 21.422759 ( 0.0000, 0.0000, 0.0000) 40 O 5.135647 7.729390 21.421922 ( 0.0000, 0.0000, 0.0000) 41 O 4.439646 7.765761 24.749034 ( 0.0000, 0.0000, 0.0000) 42 O 1.954554 7.766286 24.748490 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000388 -0.040252 21.409910 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197588 1.552075 21.478635 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196955 0.004732 24.888005 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001151 1.551735 24.667080 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000272 3.141943 21.408507 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197510 4.680064 21.484474 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196875 3.099297 24.885595 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000813 4.614874 24.661086 ( 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 3.197511 7.751477 21.485271 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000771 7.812246 24.666563 ( 0.0000, 0.0000, 0.0000) 68 O 3.195481 6.203198 26.636936 ( 0.0000, 0.0000, 0.0000) 69 O 3.198174 3.014178 26.583554 ( 0.0000, 0.0000, 0.0000) 70 O 3.197359 0.093039 26.585897 ( 0.0000, 0.0000, 0.0000) 71 O 1.972743 1.551490 24.603642 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196974 6.214934 24.920774 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000017 6.215704 21.441517 ( 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 21:51:50 -3.94 +inf -529.426428 3 1 iter: 2 21:52:50 -2.11 -2.40 -554.081650 3 1 iter: 3 21:53:49 -2.36 -1.43 -529.437892 4 1 iter: 4 21:54:47 -3.14 -2.49 -529.305398 3 1 iter: 5 21:55:46 -3.68 -2.87 -529.283760 3 1 iter: 6 21:56:45 -3.96 -2.91 -529.255425 3 1 iter: 7 21:57:44 -4.30 -3.60 -529.248582 3 1 iter: 8 21:58:43 -5.01 -3.75 -529.252877 2 1 iter: 9 21:59:38 -5.22 -3.71 -529.250485 2 1 iter: 10 22:00:35 -5.48 -4.15 -529.249979 2 1 iter: 11 22:01:33 -5.82 -4.29 -529.249798 2 1 iter: 12 22:02:32 -6.06 -4.31 -529.249605 2 1 iter: 13 22:03:31 -6.35 -4.35 -529.249774 2 1 iter: 14 22:04:31 -6.57 -4.67 -529.249502 2 1 iter: 15 22:05:30 -6.86 -4.54 -529.250038 2 1 iter: 16 22:06:29 -7.10 -4.66 -529.249937 2 1 iter: 17 22:07:28 -7.37 -4.78 -529.249784 2 1 iter: 18 22:08:27 -7.59 -4.86 -529.249754 2 1 Converged after 18 iterations. Dipole moment: (-56.543712, -48.130209, -0.284265) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +404.988423 Potential: -570.184206 External: +0.000000 XC: -386.738772 Entropy (-ST): -1.885992 Local: +23.627797 -------------------------- Free energy: -530.192749 Extrapolated: -529.249754 Dipole-layer corrected work functions: 5.685126, 6.547562 eV Fermi level: -6.11634 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18396 0.44193 0 339 -6.15323 0.39412 0 340 -6.10749 0.31858 0 341 -6.07190 0.26045 1 338 -6.19379 0.45632 1 339 -6.12590 0.34925 1 340 -6.10533 0.31500 1 341 -6.10073 0.30737 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, 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 -0.00004 0.01660 -0.38233 1 O 0.00006 0.00759 0.51942 2 O -0.45836 -0.00005 -0.66860 3 O 0.45831 -0.00006 -0.66859 4 O -0.00045 -0.00941 -0.02522 5 O 0.00029 -0.03097 0.36070 6 O -0.05714 -0.00087 0.02740 7 O 0.05704 -0.00088 0.02718 8 O 0.00708 -0.01435 0.02944 9 O -0.00106 -0.01321 0.02316 10 O 0.00453 -0.00633 -0.00763 11 O -0.00526 -0.00571 -0.00826 12 O -0.00030 0.00968 0.01062 13 O 0.01395 -0.00602 -0.02183 14 O -0.00003 -0.01843 -0.38217 15 O 0.00003 -0.00666 0.51837 16 O -0.45516 -0.00013 -0.66430 17 O 0.45519 -0.00008 -0.66421 18 O -0.00066 0.00477 -0.01967 19 O 0.00008 0.01209 0.35497 20 O 0.00204 0.00673 -0.04447 21 O -0.00224 0.00620 -0.04542 22 O 0.00464 0.02288 0.02180 23 O -0.00011 0.00423 0.01375 24 O 0.02632 -0.02955 -0.01555 25 O -0.02688 -0.03025 -0.01259 26 O -0.00237 0.00003 -0.00490 27 O -0.02355 -0.01085 -0.01580 28 O 0.02117 -0.01313 -0.01324 29 O -0.00002 0.00007 -0.33736 30 O 0.00044 -0.00009 0.50874 31 O -0.45534 0.00000 -0.66441 32 O 0.45537 -0.00005 -0.66434 33 O 0.00135 -0.00090 0.00793 34 O 0.00063 0.00162 0.27389 35 O 0.00237 -0.00936 -0.04530 36 O -0.00253 -0.00884 -0.04620 37 O 0.00056 -0.00357 -0.02036 38 O -0.00208 0.01112 -0.04165 39 O 0.01980 0.02503 -0.00990 40 O -0.02093 0.02578 -0.00808 41 O -0.01794 -0.00011 -0.00608 42 O 0.01575 0.00015 -0.00515 43 O -0.00000 0.00639 1.39277 44 O -0.00001 -0.00567 1.39230 45 O 0.00001 0.00044 1.40608 46 Ru 0.00002 0.00514 1.69420 47 Ru 0.00001 0.00023 -2.32697 48 Ru -0.00022 -0.04538 0.59187 49 Ru 0.00012 0.00012 -0.37788 50 Ru -0.00024 0.01235 0.00458 51 Ru -0.00076 0.00049 -0.00425 52 Ru -0.00032 -0.00059 -0.02084 53 Ru 0.00251 0.01228 -0.00179 54 Ru 0.00002 -0.00540 1.69353 55 Ru -0.00014 -0.02243 -2.36225 56 Ru -0.00011 0.03754 0.59334 57 Ru 0.00017 0.02912 -0.46997 58 Ru -0.00015 -0.00827 0.00635 59 Ru -0.00041 0.00122 -0.01256 60 Ru -0.00028 0.00223 -0.01335 61 Ru 0.00105 -0.00044 0.01268 62 Ru 0.00001 -0.00001 1.66682 63 Ru -0.00014 0.02211 -2.36343 64 Ru -0.00176 -0.00165 0.39658 65 Ru 0.00015 -0.02774 -0.47039 66 Ru -0.00052 -0.00255 -0.01923 67 Ru 0.00067 0.00676 -0.02238 68 O -0.00015 0.00527 -0.11561 69 O -0.00564 0.02438 -0.02397 70 O 0.00181 -0.02334 -0.03609 71 O -0.01014 -0.00263 -0.01889 72 Ru 0.00049 -0.01909 -0.01065 73 Ti -0.00026 -0.00812 0.01325 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O Ti 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 3.197439 -0.011289 20.205051 ( 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 -0.001469 -0.036289 23.357902 ( 0.0000, 0.0000, 0.0000) 9 O 3.197593 -0.032188 22.728634 ( 0.0000, 0.0000, 0.0000) 10 O 1.232423 1.548770 21.431473 ( 0.0000, 0.0000, 0.0000) 11 O 5.162329 1.548973 21.431038 ( 0.0000, 0.0000, 0.0000) 12 O -0.000549 0.038668 25.784065 ( 0.0000, 0.0000, 0.0000) 13 O 4.421235 1.549784 24.604808 ( 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 3.197455 3.116465 20.206428 ( 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 -0.000368 3.138657 23.354450 ( 0.0000, 0.0000, 0.0000) 23 O 3.197331 3.135674 22.727598 ( 0.0000, 0.0000, 0.0000) 24 O 1.260346 4.699053 21.426043 ( 0.0000, 0.0000, 0.0000) 25 O 5.134508 4.699191 21.425485 ( 0.0000, 0.0000, 0.0000) 26 O -0.000153 3.069307 25.780477 ( 0.0000, 0.0000, 0.0000) 27 O 4.437226 4.658446 24.733980 ( 0.0000, 0.0000, 0.0000) 28 O 1.956597 4.657578 24.734335 ( 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 3.196974 6.215408 20.169044 ( 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 -0.000040 6.217779 23.441060 ( 0.0000, 0.0000, 0.0000) 38 O 3.197524 6.216506 22.804030 ( 0.0000, 0.0000, 0.0000) 39 O 1.261361 7.730944 21.422851 ( 0.0000, 0.0000, 0.0000) 40 O 5.133340 7.730687 21.422136 ( 0.0000, 0.0000, 0.0000) 41 O 4.438344 7.767372 24.741565 ( 0.0000, 0.0000, 0.0000) 42 O 1.955641 7.767564 24.741563 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000470 -0.041115 21.407809 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197415 1.552180 21.475923 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196882 0.007226 24.885189 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001108 1.551790 24.666740 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000306 3.142401 21.406423 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197472 4.679031 21.480763 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197101 3.092907 24.881577 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000545 4.611939 24.659440 ( 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 3.197431 7.752508 21.480857 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000661 7.816780 24.662049 ( 0.0000, 0.0000, 0.0000) 68 O 3.195599 6.207797 26.614542 ( 0.0000, 0.0000, 0.0000) 69 O 3.198887 3.019113 26.580102 ( 0.0000, 0.0000, 0.0000) 70 O 3.197311 0.088012 26.583204 ( 0.0000, 0.0000, 0.0000) 71 O 1.972676 1.550390 24.606264 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197215 6.212889 24.901493 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000022 6.214817 21.443004 ( 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 22:10:41 -2.24 +inf -530.103376 3 1 iter: 2 22:11:40 -1.59 -2.18 -601.065464 36 1 iter: 3 22:12:40 -1.77 -1.27 -529.537970 36 1 iter: 4 22:13:39 -2.60 -2.40 -529.365388 3 1 iter: 5 22:14:38 -3.33 -2.66 -529.268390 3 1 iter: 6 22:15:31 -3.84 -3.03 -529.260615 3 1 iter: 7 22:16:29 -3.87 -3.15 -529.267814 3 1 iter: 8 22:17:28 -4.55 -3.11 -529.252969 2 1 iter: 9 22:18:27 -4.64 -3.36 -529.265893 2 1 iter: 10 22:19:26 -5.07 -3.15 -529.254411 2 1 iter: 11 22:20:25 -5.31 -3.46 -529.254216 3 1 iter: 12 22:21:24 -5.18 -3.47 -529.259090 3 1 iter: 13 22:22:23 -5.35 -3.41 -529.253458 3 1 iter: 14 22:23:22 -5.52 -3.81 -529.254070 2 1 iter: 15 22:24:21 -5.76 -3.81 -529.254358 2 1 iter: 16 22:25:20 -5.92 -3.77 -529.252050 2 1 iter: 17 22:26:20 -6.17 -3.70 -529.252799 2 1 iter: 18 22:27:19 -6.74 -4.06 -529.253407 2 1 iter: 19 22:28:18 -6.82 -4.04 -529.252610 2 1 iter: 20 22:29:17 -7.04 -4.19 -529.252780 2 1 iter: 21 22:30:16 -7.15 -4.26 -529.253014 2 1 iter: 22 22:31:10 -7.13 -4.22 -529.252243 2 1 iter: 23 22:32:06 -7.20 -4.15 -529.252750 2 1 iter: 24 22:33:05 -7.44 -4.31 -529.253010 2 1 Converged after 24 iterations. Dipole moment: (-56.640640, -48.064301, -0.285320) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.258651 Potential: -571.167303 External: +0.000000 XC: -387.021416 Entropy (-ST): -1.882332 Local: +23.618223 -------------------------- Free energy: -530.194176 Extrapolated: -529.253010 Dipole-layer corrected work functions: 5.684950, 6.550585 eV Fermi level: -6.11777 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18749 0.44504 0 339 -6.15673 0.39746 0 340 -6.10819 0.31739 0 341 -6.07532 0.26362 1 338 -6.19575 0.45710 1 339 -6.12779 0.35003 1 340 -6.10732 0.31594 1 341 -6.10126 0.30588 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, 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 -0.00001 0.01674 -0.38430 1 O 0.00009 0.00639 0.51671 2 O -0.45755 -0.00008 -0.67078 3 O 0.45755 -0.00006 -0.67074 4 O 0.00067 0.01945 -0.01490 5 O -0.00030 -0.03993 0.33878 6 O -0.05674 -0.00074 0.02922 7 O 0.05660 -0.00074 0.02885 8 O 0.00430 -0.02345 -0.07155 9 O -0.00203 0.05745 0.01829 10 O -0.08558 0.00515 0.00629 11 O 0.08433 0.00502 0.00439 12 O -0.00063 -0.03902 -0.03634 13 O 0.02825 0.00420 -0.05777 14 O -0.00004 -0.01963 -0.38448 15 O 0.00005 -0.00563 0.51703 16 O -0.45451 -0.00021 -0.66616 17 O 0.45456 -0.00018 -0.66609 18 O -0.00000 -0.02232 -0.02197 19 O -0.00028 0.01758 0.33884 20 O 0.00269 0.00902 -0.04491 21 O -0.00293 0.00866 -0.04592 22 O -0.00235 0.02917 -0.02712 23 O -0.00084 -0.04281 0.00870 24 O -0.04686 -0.00169 -0.05745 25 O 0.04624 -0.00001 -0.05441 26 O -0.00376 -0.02901 0.00687 27 O 0.07143 -0.03040 0.00792 28 O -0.05338 -0.02726 0.00119 29 O -0.00003 0.00062 -0.34006 30 O 0.00042 0.00001 0.50094 31 O -0.45467 0.00006 -0.66633 32 O 0.45470 0.00002 -0.66627 33 O 0.00094 0.00487 -0.00614 34 O 0.00044 -0.00071 0.29193 35 O 0.00289 -0.01283 -0.04533 36 O -0.00307 -0.01249 -0.04631 37 O -0.00281 -0.02488 0.03978 38 O -0.00009 -0.01312 -0.13525 39 O -0.04294 -0.00192 -0.02379 40 O 0.04183 -0.00290 -0.02206 41 O 0.03650 0.02141 -0.01308 42 O -0.03258 0.02358 -0.01424 43 O 0.00000 0.00581 1.39974 44 O -0.00002 -0.00481 1.39967 45 O 0.00004 0.00017 1.41288 46 Ru 0.00000 0.00535 1.69128 47 Ru -0.00004 -0.00040 -2.33080 48 Ru -0.00030 -0.04515 0.56753 49 Ru 0.00036 0.00069 -0.38385 50 Ru 0.00039 0.04026 0.04734 51 Ru -0.00000 -0.01464 0.00815 52 Ru -0.00002 -0.14041 -0.00504 53 Ru 0.00648 0.00133 0.03871 54 Ru 0.00002 -0.00573 1.69058 55 Ru -0.00017 -0.02227 -2.36152 56 Ru -0.00019 0.03930 0.57367 57 Ru 0.00023 0.03071 -0.47286 58 Ru 0.00050 -0.04651 0.05207 59 Ru -0.00031 0.00462 0.02096 60 Ru -0.00231 0.14118 0.00833 61 Ru -0.00419 0.02879 -0.02269 62 Ru 0.00000 -0.00006 1.66396 63 Ru -0.00015 0.02255 -2.36253 64 Ru -0.00162 -0.00377 0.38316 65 Ru 0.00023 -0.02867 -0.47381 66 Ru -0.00111 -0.00736 0.01343 67 Ru -0.00215 0.01394 0.03009 68 O -0.00298 0.02173 0.07338 69 O -0.00432 -0.01629 0.00839 70 O 0.00214 0.01234 -0.00192 71 O -0.02650 -0.00532 -0.08221 72 Ru -0.00573 -0.01548 -0.09022 73 Ti -0.00126 -0.00097 0.00335 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ti 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 3.197473 -0.010305 20.205314 ( 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 -0.001617 -0.037304 23.356920 ( 0.0000, 0.0000, 0.0000) 9 O 3.197623 -0.031033 22.729893 ( 0.0000, 0.0000, 0.0000) 10 O 1.230592 1.549184 21.432360 ( 0.0000, 0.0000, 0.0000) 11 O 5.164187 1.549358 21.431953 ( 0.0000, 0.0000, 0.0000) 12 O -0.000539 0.037535 25.782129 ( 0.0000, 0.0000, 0.0000) 13 O 4.421456 1.550580 24.603953 ( 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 3.197476 3.115473 20.206410 ( 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 -0.000561 3.139728 23.354184 ( 0.0000, 0.0000, 0.0000) 23 O 3.197339 3.135024 22.728343 ( 0.0000, 0.0000, 0.0000) 24 O 1.259195 4.699424 21.424391 ( 0.0000, 0.0000, 0.0000) 25 O 5.135673 4.699613 21.423858 ( 0.0000, 0.0000, 0.0000) 26 O -0.000154 3.068504 25.781797 ( 0.0000, 0.0000, 0.0000) 27 O 4.438610 4.659539 24.737520 ( 0.0000, 0.0000, 0.0000) 28 O 1.955427 4.658843 24.737521 ( 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 3.196981 6.215637 20.169234 ( 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 -0.000144 6.217039 23.443319 ( 0.0000, 0.0000, 0.0000) 38 O 3.197596 6.215694 22.800733 ( 0.0000, 0.0000, 0.0000) 39 O 1.260328 7.730724 21.422389 ( 0.0000, 0.0000, 0.0000) 40 O 5.134410 7.730449 21.421671 ( 0.0000, 0.0000, 0.0000) 41 O 4.438905 7.766449 24.744328 ( 0.0000, 0.0000, 0.0000) 42 O 1.955171 7.766787 24.744152 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000443 -0.040422 21.408925 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197456 1.552026 21.476620 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196907 0.005095 24.885547 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001054 1.552304 24.668053 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000298 3.141775 21.407538 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197478 4.679096 21.481607 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197015 3.096345 24.882650 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000638 4.612924 24.660108 ( 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 3.197446 7.752458 21.481856 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000695 7.815255 24.663522 ( 0.0000, 0.0000, 0.0000) 68 O 3.195486 6.206346 26.623648 ( 0.0000, 0.0000, 0.0000) 69 O 3.198534 3.016911 26.580949 ( 0.0000, 0.0000, 0.0000) 70 O 3.197347 0.090289 26.583573 ( 0.0000, 0.0000, 0.0000) 71 O 1.972398 1.550818 24.604617 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197102 6.213260 24.909389 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000000 6.214952 21.442969 ( 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 22:35:21 -2.89 +inf -529.993803 3 1 iter: 2 22:36:20 -1.48 -2.11 -619.805733 3 1 iter: 3 22:37:19 -1.69 -1.22 -529.920153 36 1 iter: 4 22:38:18 -2.32 -2.27 -529.625215 3 1 iter: 5 22:39:17 -2.74 -2.36 -529.343224 3 1 iter: 6 22:40:16 -3.17 -2.80 -529.308567 3 1 iter: 7 22:41:15 -3.27 -2.89 -529.255829 3 1 iter: 8 22:42:14 -3.96 -2.94 -529.260823 3 1 iter: 9 22:43:13 -4.20 -3.40 -529.252684 2 1 iter: 10 22:44:12 -4.48 -3.64 -529.253561 2 1 iter: 11 22:45:11 -4.81 -3.81 -529.257473 2 1 iter: 12 22:46:10 -5.08 -3.53 -529.256735 2 1 iter: 13 22:47:09 -5.30 -3.61 -529.255151 2 1 iter: 14 22:48:08 -5.42 -3.71 -529.252468 2 1 iter: 15 22:49:06 -5.75 -3.75 -529.252903 2 1 iter: 16 22:49:59 -6.11 -4.31 -529.253466 2 1 iter: 17 22:50:58 -6.18 -4.25 -529.252262 2 1 iter: 18 22:51:57 -6.50 -4.23 -529.252914 2 1 iter: 19 22:52:56 -6.78 -4.59 -529.252758 2 1 iter: 20 22:53:55 -7.00 -4.61 -529.252743 2 1 iter: 21 22:54:54 -7.16 -4.51 -529.252997 2 1 iter: 22 22:55:53 -7.37 -4.54 -529.253045 2 1 iter: 23 22:56:52 -7.60 -4.87 -529.252884 2 1 Converged after 23 iterations. Dipole moment: (-56.615226, -48.093361, -0.284188) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +405.835610 Potential: -570.848007 External: +0.000000 XC: -386.917347 Entropy (-ST): -1.884511 Local: +23.619115 -------------------------- Free energy: -530.195140 Extrapolated: -529.252884 Dipole-layer corrected work functions: 5.685641, 6.547843 eV Fermi level: -6.11674 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18552 0.44364 0 339 -6.15426 0.39514 0 340 -6.10751 0.31796 0 341 -6.07311 0.26174 1 338 -6.19499 0.45747 1 339 -6.12645 0.34950 1 340 -6.10648 0.31625 1 341 -6.10073 0.30671 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, 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 -0.00003 0.01719 -0.38163 1 O 0.00008 0.00627 0.51768 2 O -0.45734 -0.00010 -0.67187 3 O 0.45732 -0.00010 -0.67184 4 O 0.00015 -0.00256 -0.02020 5 O -0.00014 -0.03580 0.35490 6 O -0.05544 -0.00080 0.02768 7 O 0.05531 -0.00079 0.02734 8 O 0.00593 -0.02271 -0.00229 9 O -0.00191 0.01982 0.01385 10 O -0.02757 -0.00224 0.00190 11 O 0.02754 -0.00218 0.00120 12 O -0.00043 -0.00701 -0.01259 13 O 0.00575 0.00059 -0.02857 14 O -0.00003 -0.01983 -0.38168 15 O 0.00005 -0.00549 0.51782 16 O -0.45433 -0.00026 -0.66734 17 O 0.45438 -0.00021 -0.66727 18 O -0.00025 -0.00270 -0.01796 19 O -0.00018 0.01418 0.35201 20 O 0.00278 0.00846 -0.04442 21 O -0.00300 0.00806 -0.04542 22 O 0.00082 0.02526 0.00753 23 O -0.00056 -0.01978 0.00941 24 O -0.00894 -0.01688 -0.03256 25 O 0.00844 -0.01651 -0.02959 26 O -0.00310 -0.00665 -0.00833 27 O 0.00854 -0.01282 -0.02540 28 O -0.00552 -0.01433 -0.02609 29 O -0.00004 0.00045 -0.33617 30 O 0.00041 0.00003 0.50471 31 O -0.45449 0.00011 -0.66746 32 O 0.45452 0.00008 -0.66741 33 O 0.00093 0.00120 0.00064 34 O 0.00043 0.00023 0.27992 35 O 0.00324 -0.01181 -0.04515 36 O -0.00341 -0.01142 -0.04610 37 O -0.00134 -0.00762 -0.00499 38 O -0.00122 -0.00253 -0.04689 39 O -0.00874 0.01202 -0.01556 40 O 0.00744 0.01176 -0.01372 41 O 0.00753 0.00658 -0.02553 42 O -0.00838 0.00754 -0.02557 43 O -0.00000 0.00580 1.39229 44 O -0.00001 -0.00488 1.39206 45 O 0.00003 0.00022 1.40509 46 Ru 0.00001 0.00535 1.69078 47 Ru -0.00002 -0.00013 -2.33120 48 Ru -0.00030 -0.04401 0.57749 49 Ru 0.00031 0.00053 -0.37838 50 Ru 0.00048 0.01662 0.01362 51 Ru -0.00028 -0.00638 0.00342 52 Ru 0.00128 -0.04861 -0.00857 53 Ru 0.00414 -0.00111 0.00073 54 Ru 0.00001 -0.00568 1.68999 55 Ru -0.00016 -0.02214 -2.36273 56 Ru -0.00023 0.03723 0.58135 57 Ru 0.00022 0.03216 -0.46820 58 Ru 0.00019 -0.01640 0.02114 59 Ru -0.00037 -0.01382 0.00409 60 Ru -0.00175 0.04840 -0.00257 61 Ru -0.00026 0.00701 -0.00311 62 Ru 0.00000 -0.00003 1.66320 63 Ru -0.00015 0.02215 -2.36381 64 Ru -0.00155 -0.00296 0.38935 65 Ru 0.00022 -0.03062 -0.46837 66 Ru -0.00074 0.00979 0.00427 67 Ru -0.00023 0.00294 0.00205 68 O -0.00541 0.02308 -0.02789 69 O -0.00373 0.00656 -0.00118 70 O 0.00172 -0.00915 -0.01527 71 O -0.00224 -0.00095 -0.04000 72 Ru -0.00209 -0.01003 -0.05625 73 Ti -0.00060 -0.00163 0.01547 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O Ti 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 3.197453 -0.010526 20.204124 ( 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 -0.001385 -0.036789 23.356992 ( 0.0000, 0.0000, 0.0000) 9 O 3.197541 -0.030634 22.729542 ( 0.0000, 0.0000, 0.0000) 10 O 1.230452 1.548930 21.431647 ( 0.0000, 0.0000, 0.0000) 11 O 5.164271 1.549115 21.431207 ( 0.0000, 0.0000, 0.0000) 12 O -0.000574 0.037478 25.782515 ( 0.0000, 0.0000, 0.0000) 13 O 4.421719 1.550183 24.603564 ( 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 3.197449 3.115629 20.205454 ( 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 -0.000435 3.139355 23.354154 ( 0.0000, 0.0000, 0.0000) 23 O 3.197284 3.134413 22.727859 ( 0.0000, 0.0000, 0.0000) 24 O 1.259195 4.698921 21.424372 ( 0.0000, 0.0000, 0.0000) 25 O 5.135654 4.699092 21.423877 ( 0.0000, 0.0000, 0.0000) 26 O -0.000227 3.068841 25.782418 ( 0.0000, 0.0000, 0.0000) 27 O 4.438438 4.658651 24.734939 ( 0.0000, 0.0000, 0.0000) 28 O 1.955691 4.657869 24.735112 ( 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 3.197011 6.215563 20.169154 ( 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 -0.000099 6.217309 23.442640 ( 0.0000, 0.0000, 0.0000) 38 O 3.197563 6.216042 22.798223 ( 0.0000, 0.0000, 0.0000) 39 O 1.260319 7.731182 21.422081 ( 0.0000, 0.0000, 0.0000) 40 O 5.134371 7.730911 21.421403 ( 0.0000, 0.0000, 0.0000) 41 O 4.438762 7.766884 24.742201 ( 0.0000, 0.0000, 0.0000) 42 O 1.955274 7.767190 24.742124 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000451 -0.040180 21.408923 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197410 1.551938 21.475948 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196911 0.004033 24.884964 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000966 1.552659 24.668870 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000304 3.141363 21.407540 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197469 4.678648 21.480797 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197034 3.096657 24.881921 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000598 4.612184 24.659510 ( 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 3.197418 7.752828 21.480895 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000682 7.816300 24.662751 ( 0.0000, 0.0000, 0.0000) 68 O 3.195389 6.207717 26.620250 ( 0.0000, 0.0000, 0.0000) 69 O 3.198691 3.017396 26.580347 ( 0.0000, 0.0000, 0.0000) 70 O 3.197348 0.089741 26.583050 ( 0.0000, 0.0000, 0.0000) 71 O 1.972236 1.550540 24.604354 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197101 6.212631 24.906087 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000003 6.214815 21.443561 ( 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 22:59:06 -3.65 +inf -529.282781 3 1 iter: 2 23:00:04 -3.19 -2.99 -531.524596 3 1 iter: 3 23:01:03 -3.31 -1.87 -529.268027 3 1 iter: 4 23:02:02 -4.16 -3.24 -529.266706 3 1 iter: 5 23:03:01 -4.79 -3.30 -529.262019 3 1 iter: 6 23:04:01 -5.47 -3.36 -529.255399 2 1 iter: 7 23:04:57 -5.96 -3.94 -529.254794 2 1 iter: 8 23:05:52 -6.09 -4.06 -529.253584 2 1 iter: 9 23:06:51 -6.25 -4.02 -529.254452 2 1 iter: 10 23:07:50 -6.57 -4.27 -529.254319 2 1 iter: 11 23:08:50 -6.86 -4.24 -529.254237 2 1 iter: 12 23:09:49 -6.78 -4.43 -529.253829 2 1 iter: 13 23:10:48 -6.98 -4.56 -529.254199 2 1 iter: 14 23:11:47 -7.02 -4.53 -529.253067 2 1 iter: 15 23:12:45 -7.40 -4.15 -529.253762 2 1 iter: 16 23:13:44 -7.65 -4.82 -529.253853 2 1 Converged after 16 iterations. Dipole moment: (-56.636701, -48.076423, -0.284617) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.181088 Potential: -571.135456 External: +0.000000 XC: -386.974210 Entropy (-ST): -1.884257 Local: +23.616854 -------------------------- Free energy: -530.195981 Extrapolated: -529.253853 Dipole-layer corrected work functions: 5.685009, 6.548512 eV Fermi level: -6.11676 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18569 0.44387 0 339 -6.15447 0.39545 0 340 -6.10745 0.31783 0 341 -6.07268 0.26103 1 338 -6.19538 0.45801 1 339 -6.12657 0.34967 1 340 -6.10640 0.31609 1 341 -6.10050 0.30630 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, 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 -0.00002 0.01709 -0.38324 1 O 0.00008 0.00589 0.51624 2 O -0.45754 -0.00025 -0.67031 3 O 0.45754 -0.00025 -0.67028 4 O 0.00039 0.00436 -0.01469 5 O -0.00028 -0.03674 0.35081 6 O -0.05495 -0.00083 0.02559 7 O 0.05481 -0.00083 0.02519 8 O 0.00474 -0.01869 -0.01332 9 O -0.00170 0.01760 0.00625 10 O -0.02488 -0.00038 0.00525 11 O 0.02475 -0.00069 0.00487 12 O -0.00022 -0.00434 -0.00916 13 O 0.00248 0.00367 -0.02361 14 O -0.00004 -0.01988 -0.38318 15 O 0.00005 -0.00529 0.51652 16 O -0.45469 -0.00032 -0.66567 17 O 0.45473 -0.00029 -0.66561 18 O 0.00003 -0.00879 -0.01567 19 O -0.00026 0.01454 0.34925 20 O 0.00287 0.00906 -0.04600 21 O -0.00310 0.00873 -0.04700 22 O -0.00020 0.02140 0.00160 23 O -0.00061 -0.01983 0.00076 24 O -0.01205 -0.01487 -0.03607 25 O 0.01163 -0.01443 -0.03310 26 O -0.00275 -0.01270 -0.00231 27 O 0.01811 -0.00373 -0.01549 28 O -0.01539 -0.00401 -0.01926 29 O -0.00004 0.00062 -0.33748 30 O 0.00039 0.00021 0.50229 31 O -0.45484 0.00032 -0.66577 32 O 0.45487 0.00030 -0.66572 33 O 0.00082 0.00185 0.00200 34 O 0.00038 0.00034 0.28078 35 O 0.00335 -0.01259 -0.04688 36 O -0.00352 -0.01226 -0.04782 37 O -0.00146 -0.00992 -0.00106 38 O -0.00093 -0.00505 -0.07064 39 O -0.01173 0.00908 -0.01669 40 O 0.01059 0.00876 -0.01460 41 O 0.01078 -0.00215 -0.02672 42 O -0.01122 -0.00156 -0.02722 43 O -0.00000 0.00559 1.39683 44 O -0.00002 -0.00490 1.39675 45 O 0.00004 0.00044 1.40980 46 Ru 0.00001 0.00534 1.69187 47 Ru -0.00004 -0.00050 -2.32964 48 Ru -0.00029 -0.04300 0.56871 49 Ru 0.00033 0.00033 -0.37983 50 Ru -0.00001 0.00972 0.01338 51 Ru 0.00014 -0.00768 0.00375 52 Ru 0.00172 -0.01822 -0.00388 53 Ru 0.00320 -0.00847 -0.00420 54 Ru 0.00001 -0.00596 1.69095 55 Ru -0.00016 -0.02207 -2.35989 56 Ru -0.00024 0.03632 0.57450 57 Ru 0.00023 0.03307 -0.46652 58 Ru -0.00003 -0.01219 0.01947 59 Ru -0.00039 -0.01873 0.00164 60 Ru -0.00010 0.01343 0.00358 61 Ru -0.00057 0.02164 -0.00078 62 Ru -0.00000 0.00024 1.66424 63 Ru -0.00015 0.02246 -2.36132 64 Ru -0.00150 -0.00297 0.38697 65 Ru 0.00023 -0.03141 -0.46701 66 Ru -0.00060 0.01626 0.00352 67 Ru -0.00092 -0.01227 0.01305 68 O -0.00372 0.02718 -0.01634 69 O -0.00374 0.00298 -0.00414 70 O 0.00157 -0.00449 -0.01762 71 O 0.00054 0.00097 -0.03562 72 Ru -0.00171 -0.00503 -0.05984 73 Ti -0.00082 -0.00064 0.01009 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197237 -0.011574 20.190003 ( 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 0.001068 -0.030112 23.357525 ( 0.0000, 0.0000, 0.0000) 9 O 3.196690 -0.027547 22.726605 ( 0.0000, 0.0000, 0.0000) 10 O 1.229748 1.546308 21.424244 ( 0.0000, 0.0000, 0.0000) 11 O 5.164346 1.546572 21.423540 ( 0.0000, 0.0000, 0.0000) 12 O -0.000933 0.037009 25.786644 ( 0.0000, 0.0000, 0.0000) 13 O 4.424270 1.546919 24.599443 ( 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 3.197154 3.116098 20.193938 ( 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 0.000899 3.135258 23.353928 ( 0.0000, 0.0000, 0.0000) 23 O 3.196680 3.128812 22.722796 ( 0.0000, 0.0000, 0.0000) 24 O 1.258761 4.693802 21.423107 ( 0.0000, 0.0000, 0.0000) 25 O 5.135869 4.693713 21.423089 ( 0.0000, 0.0000, 0.0000) 26 O -0.001008 3.072281 25.793893 ( 0.0000, 0.0000, 0.0000) 27 O 4.437417 4.651745 24.710663 ( 0.0000, 0.0000, 0.0000) 28 O 1.957672 4.650149 24.712402 ( 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 3.197390 6.214843 20.169184 ( 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 0.000423 6.219404 23.434961 ( 0.0000, 0.0000, 0.0000) 38 O 3.197201 6.219754 22.762915 ( 0.0000, 0.0000, 0.0000) 39 O 1.259615 7.736007 21.418007 ( 0.0000, 0.0000, 0.0000) 40 O 5.134579 7.735816 21.417850 ( 0.0000, 0.0000, 0.0000) 41 O 4.437677 7.768589 24.721877 ( 0.0000, 0.0000, 0.0000) 42 O 1.956034 7.768547 24.722876 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000582 -0.037966 21.409026 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196930 1.550670 21.468629 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197019 -0.004319 24.877526 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000104 1.556731 24.678838 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000395 3.137157 21.407551 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197354 4.672036 21.470563 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197405 3.096557 24.873804 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000132 4.605495 24.655061 ( 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 3.197138 7.759062 21.469339 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000557 7.824901 24.655581 ( 0.0000, 0.0000, 0.0000) 68 O 3.194330 6.221788 26.592604 ( 0.0000, 0.0000, 0.0000) 69 O 3.199889 3.020491 26.572671 ( 0.0000, 0.0000, 0.0000) 70 O 3.197360 0.086370 26.575446 ( 0.0000, 0.0000, 0.0000) 71 O 1.970755 1.548498 24.601721 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197139 6.206387 24.878125 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000042 6.212970 21.450521 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:15:58 -1.70 +inf -529.339339 3 1 iter: 2 23:16:58 -2.46 -2.67 -530.970806 3 1 iter: 3 23:17:57 -2.72 -1.93 -530.676893 3 1 iter: 4 23:18:56 -3.36 -2.05 -529.382113 3 1 iter: 5 23:19:55 -4.02 -2.62 -529.359736 3 1 iter: 6 23:20:54 -4.05 -2.64 -529.266783 3 1 iter: 7 23:21:47 -4.40 -3.03 -529.264154 3 1 iter: 8 23:22:40 -4.80 -3.02 -529.255183 3 1 iter: 9 23:23:38 -4.80 -3.04 -529.273295 3 1 iter: 10 23:24:38 -4.96 -3.04 -529.260051 2 1 iter: 11 23:25:38 -4.84 -3.23 -529.250625 3 1 iter: 12 23:26:37 -4.91 -3.37 -529.256059 2 1 iter: 13 23:27:37 -5.03 -3.38 -529.253752 3 1 iter: 14 23:28:36 -5.28 -3.44 -529.251095 3 1 iter: 15 23:29:36 -5.70 -3.66 -529.250173 2 1 iter: 16 23:30:36 -5.76 -3.65 -529.251810 2 1 iter: 17 23:31:35 -6.03 -3.86 -529.250618 2 1 iter: 18 23:32:35 -6.48 -4.03 -529.251136 2 1 iter: 19 23:33:34 -6.37 -4.07 -529.252077 2 1 iter: 20 23:34:34 -6.49 -4.06 -529.250909 2 1 iter: 21 23:35:34 -6.53 -4.15 -529.251658 2 1 iter: 22 23:36:33 -6.51 -4.37 -529.252019 2 1 iter: 23 23:37:33 -6.90 -4.19 -529.251759 2 1 iter: 24 23:38:33 -7.12 -4.33 -529.251341 2 1 iter: 25 23:39:32 -7.50 -4.42 -529.251709 2 1 Converged after 25 iterations. Dipole moment: (-56.859169, -48.269506, -0.284021) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.645211 Potential: -573.113684 External: +0.000000 XC: -387.438699 Entropy (-ST): -1.883379 Local: +23.597152 -------------------------- Free energy: -530.193399 Extrapolated: -529.251709 Dipole-layer corrected work functions: 5.684728, 6.546422 eV Fermi level: -6.11557 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18482 0.44434 0 339 -6.15320 0.39531 0 340 -6.10493 0.31562 0 341 -6.06802 0.25554 1 338 -6.19723 0.46234 1 339 -6.12572 0.35023 1 340 -6.10674 0.31862 1 341 -6.09658 0.30177 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, 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 0.00002 0.01784 -0.38553 1 O 0.00013 -0.00037 0.49968 2 O -0.45676 -0.00027 -0.67202 3 O 0.45682 -0.00029 -0.67194 4 O 0.00194 0.06601 0.02270 5 O -0.00170 -0.04053 0.33417 6 O -0.04366 -0.00070 0.01425 7 O 0.04339 -0.00065 0.01346 8 O -0.00900 -0.02926 -0.02406 9 O -0.00428 0.02073 -0.02469 10 O 0.00532 0.01321 0.00194 11 O -0.00595 0.01212 0.00342 12 O 0.00208 -0.00264 -0.02405 13 O -0.02470 0.01973 0.00753 14 O -0.00002 -0.02160 -0.38598 15 O 0.00014 0.00145 0.50170 16 O -0.45528 -0.00142 -0.66593 17 O 0.45536 -0.00145 -0.66589 18 O 0.00405 -0.06782 -0.00690 19 O -0.00101 0.01246 0.34143 20 O 0.00359 0.01386 -0.05049 21 O -0.00384 0.01402 -0.05153 22 O -0.00837 0.00784 -0.00706 23 O -0.00362 -0.03666 -0.02682 24 O -0.01364 0.00213 -0.04114 25 O 0.01343 0.00314 -0.03916 26 O 0.00104 -0.02046 -0.02285 27 O 0.03634 0.05698 0.03700 28 O -0.04868 0.06686 0.03048 29 O -0.00010 0.00161 -0.33624 30 O 0.00019 -0.00026 0.48100 31 O -0.45536 0.00132 -0.66622 32 O 0.45539 0.00137 -0.66620 33 O -0.00057 0.00509 0.03462 34 O -0.00037 0.00128 0.27148 35 O 0.00520 -0.01952 -0.05174 36 O -0.00539 -0.01970 -0.05261 37 O -0.00108 -0.02046 0.00363 38 O -0.00132 -0.02022 0.10206 39 O -0.01120 -0.01528 -0.00543 40 O 0.01116 -0.01640 -0.00378 41 O 0.08148 -0.03543 -0.00022 42 O -0.07004 -0.03054 -0.00899 43 O 0.00002 0.00307 1.39852 44 O -0.00002 -0.00164 1.39896 45 O 0.00010 -0.00036 1.40840 46 Ru -0.00003 0.00601 1.69189 47 Ru -0.00013 -0.00107 -2.34269 48 Ru -0.00043 -0.02761 0.50215 49 Ru 0.00081 0.00103 -0.37880 50 Ru 0.00121 -0.03062 -0.02196 51 Ru 0.00058 -0.00767 0.02361 52 Ru 0.00431 0.12768 -0.00465 53 Ru -0.00170 -0.04736 -0.06662 54 Ru -0.00003 -0.00648 1.69053 55 Ru -0.00022 -0.02099 -2.35788 56 Ru -0.00067 0.02328 0.52112 57 Ru 0.00040 0.05007 -0.44634 58 Ru 0.00018 0.02213 -0.01108 59 Ru -0.00101 -0.05250 -0.01183 60 Ru 0.00567 -0.15103 0.00406 61 Ru -0.00054 0.01292 -0.03628 62 Ru -0.00003 -0.00009 1.66286 63 Ru -0.00023 0.02201 -2.35996 64 Ru -0.00057 -0.00468 0.37282 65 Ru 0.00042 -0.05036 -0.44658 66 Ru -0.00074 0.04518 0.00790 67 Ru -0.00110 -0.03837 0.02594 68 O 0.01655 -0.03136 -0.03535 69 O 0.00328 0.01623 -0.01244 70 O 0.00051 -0.02051 -0.00790 71 O 0.02417 0.01236 -0.00699 72 Ru 0.00103 0.03144 -0.01792 73 Ti -0.00149 0.01256 0.00106 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197360 -0.010765 20.196742 ( 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 -0.000010 -0.034015 23.356532 ( 0.0000, 0.0000, 0.0000) 9 O 3.197049 -0.029115 22.728178 ( 0.0000, 0.0000, 0.0000) 10 O 1.229685 1.547559 21.427861 ( 0.0000, 0.0000, 0.0000) 11 O 5.164704 1.547793 21.427255 ( 0.0000, 0.0000, 0.0000) 12 O -0.000738 0.037285 25.784825 ( 0.0000, 0.0000, 0.0000) 13 O 4.423090 1.548397 24.600749 ( 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 3.197320 3.115417 20.199300 ( 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 0.000242 3.138049 23.354049 ( 0.0000, 0.0000, 0.0000) 23 O 3.196965 3.131349 22.725269 ( 0.0000, 0.0000, 0.0000) 24 O 1.259109 4.696087 21.422772 ( 0.0000, 0.0000, 0.0000) 25 O 5.135600 4.696124 21.422638 ( 0.0000, 0.0000, 0.0000) 26 O -0.000692 3.070230 25.786350 ( 0.0000, 0.0000, 0.0000) 27 O 4.438673 4.655023 24.722176 ( 0.0000, 0.0000, 0.0000) 28 O 1.955915 4.653820 24.723092 ( 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 3.197221 6.215227 20.169532 ( 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 0.000138 6.217635 23.438219 ( 0.0000, 0.0000, 0.0000) 38 O 3.197276 6.217941 22.781348 ( 0.0000, 0.0000, 0.0000) 39 O 1.259943 7.733396 21.419660 ( 0.0000, 0.0000, 0.0000) 40 O 5.134444 7.733152 21.419332 ( 0.0000, 0.0000, 0.0000) 41 O 4.439277 7.767848 24.731023 ( 0.0000, 0.0000, 0.0000) 42 O 1.954630 7.768011 24.731452 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000511 -0.039226 21.408778 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197168 1.551130 21.472286 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197007 -0.000182 24.880648 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000459 1.553972 24.673034 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000348 3.139250 21.407815 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197386 4.674874 21.475528 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197261 3.095985 24.877427 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000361 4.609376 24.656593 ( 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 3.197242 7.756200 21.474988 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000629 7.820965 24.658996 ( 0.0000, 0.0000, 0.0000) 68 O 3.194951 6.215805 26.600396 ( 0.0000, 0.0000, 0.0000) 69 O 3.199276 3.020440 26.575865 ( 0.0000, 0.0000, 0.0000) 70 O 3.197412 0.086431 26.578352 ( 0.0000, 0.0000, 0.0000) 71 O 1.971487 1.549359 24.602083 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197108 6.209240 24.886099 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000055 6.213764 21.447392 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:41:46 -2.40 +inf -529.607081 3 1 iter: 2 23:42:45 -1.75 -2.26 -574.706857 33 1 iter: 3 23:43:45 -1.99 -1.32 -529.991795 36 1 iter: 4 23:44:45 -2.69 -2.20 -529.353025 4 1 iter: 5 23:45:44 -3.23 -2.71 -529.309392 3 1 iter: 6 23:46:44 -3.55 -2.78 -529.261020 3 1 iter: 7 23:47:44 -4.00 -3.43 -529.255360 3 1 iter: 8 23:48:44 -4.71 -3.38 -529.266631 2 1 iter: 9 23:49:43 -4.71 -3.21 -529.255266 3 1 iter: 10 23:50:43 -5.04 -3.46 -529.256615 2 1 iter: 11 23:51:43 -5.20 -3.75 -529.258045 3 1 iter: 12 23:52:42 -5.44 -3.54 -529.257318 3 1 iter: 13 23:53:42 -5.73 -3.92 -529.256782 2 1 iter: 14 23:54:42 -5.77 -4.02 -529.258470 2 1 iter: 15 23:55:41 -6.08 -3.85 -529.255253 2 1 iter: 16 23:56:41 -6.22 -3.88 -529.257575 2 1 iter: 17 23:57:41 -6.76 -4.05 -529.257421 2 1 iter: 18 23:58:40 -6.71 -4.06 -529.256915 2 1 iter: 19 23:59:40 -6.81 -4.24 -529.257285 2 1 iter: 20 00:00:40 -6.82 -4.20 -529.256626 2 1 iter: 21 00:01:39 -6.86 -4.44 -529.256882 2 1 iter: 22 00:02:39 -6.98 -4.63 -529.256530 2 1 iter: 23 00:03:39 -7.60 -4.62 -529.256746 2 1 Converged after 23 iterations. Dipole moment: (-56.753986, -48.073224, -0.284254) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.778061 Potential: -572.415506 External: +0.000000 XC: -387.276294 Entropy (-ST): -1.882921 Local: +23.598454 -------------------------- Free energy: -530.198206 Extrapolated: -529.256746 Dipole-layer corrected work functions: 5.685652, 6.548053 eV Fermi level: -6.11685 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18613 0.44438 0 339 -6.15472 0.39570 0 340 -6.10713 0.31715 0 341 -6.07095 0.25814 1 338 -6.19719 0.46047 1 339 -6.12670 0.34973 1 340 -6.10741 0.31761 1 341 -6.09925 0.30406 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, 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 0.00001 0.01761 -0.38572 1 O 0.00010 0.00310 0.50967 2 O -0.45703 -0.00024 -0.67239 3 O 0.45705 -0.00025 -0.67234 4 O 0.00173 0.03511 0.01120 5 O -0.00114 -0.03958 0.33905 6 O -0.04921 -0.00076 0.01753 7 O 0.04903 -0.00073 0.01694 8 O -0.00299 -0.02169 -0.01800 9 O -0.00165 0.01398 -0.01039 10 O -0.00135 0.00728 0.01337 11 O 0.00080 0.00560 0.01392 12 O 0.00127 -0.00259 -0.01304 13 O -0.01453 0.01135 0.00669 14 O -0.00002 -0.02097 -0.38563 15 O 0.00008 -0.00215 0.51057 16 O -0.45498 -0.00087 -0.66715 17 O 0.45505 -0.00086 -0.66710 18 O 0.00213 -0.02930 -0.00768 19 O -0.00071 0.01286 0.34377 20 O 0.00322 0.01216 -0.04864 21 O -0.00343 0.01212 -0.04964 22 O -0.00553 0.00755 -0.00327 23 O -0.00114 -0.01876 -0.01140 24 O -0.01430 -0.00210 -0.03072 25 O 0.01433 -0.00125 -0.02922 26 O -0.00043 -0.01806 -0.01851 27 O 0.04689 0.02835 0.03429 28 O -0.04451 0.03478 0.02486 29 O -0.00006 0.00077 -0.33821 30 O 0.00028 0.00008 0.49148 31 O -0.45505 0.00079 -0.66728 32 O 0.45509 0.00080 -0.66725 33 O -0.00033 0.00314 0.01029 34 O -0.00012 -0.00015 0.27631 35 O 0.00438 -0.01689 -0.05008 36 O -0.00454 -0.01686 -0.05096 37 O -0.00192 -0.00730 0.00481 38 O -0.00016 -0.01485 0.06437 39 O -0.00966 -0.00638 -0.00836 40 O 0.01007 -0.00697 -0.00702 41 O 0.02005 -0.01718 -0.02203 42 O -0.01641 -0.01512 -0.03218 43 O 0.00001 0.00413 1.39616 44 O -0.00002 -0.00304 1.39645 45 O 0.00006 0.00001 1.40743 46 Ru -0.00001 0.00566 1.68931 47 Ru -0.00008 -0.00070 -2.33949 48 Ru -0.00030 -0.03555 0.53702 49 Ru 0.00051 0.00170 -0.38080 50 Ru 0.00029 -0.01075 -0.01198 51 Ru 0.00015 -0.00534 0.00734 52 Ru 0.00280 0.03813 -0.02126 53 Ru 0.00033 -0.01872 -0.03237 54 Ru -0.00001 -0.00620 1.68812 55 Ru -0.00018 -0.02140 -2.36244 56 Ru -0.00039 0.02994 0.54866 57 Ru 0.00031 0.04262 -0.45613 58 Ru -0.00027 0.00603 -0.00930 59 Ru -0.00048 -0.04402 -0.02258 60 Ru 0.00238 -0.05025 -0.01226 61 Ru -0.00077 0.00487 -0.01002 62 Ru -0.00001 0.00003 1.66115 63 Ru -0.00019 0.02193 -2.36399 64 Ru -0.00096 -0.00406 0.38383 65 Ru 0.00031 -0.04221 -0.45803 66 Ru -0.00057 0.03703 -0.00866 67 Ru -0.00018 -0.02340 0.01523 68 O 0.00522 -0.02506 0.04109 69 O -0.00029 0.00028 0.01358 70 O 0.00044 -0.00440 0.01420 71 O 0.01525 0.00557 -0.00470 72 Ru -0.00060 0.01367 -0.02581 73 Ti -0.00116 0.00791 -0.00209 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O Ti 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 3.197619 -0.009182 20.209749 ( 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 -0.002101 -0.042167 23.355371 ( 0.0000, 0.0000, 0.0000) 9 O 3.197762 -0.031133 22.731601 ( 0.0000, 0.0000, 0.0000) 10 O 1.229172 1.550123 21.435513 ( 0.0000, 0.0000, 0.0000) 11 O 5.165794 1.550243 21.435121 ( 0.0000, 0.0000, 0.0000) 12 O -0.000382 0.037478 25.780396 ( 0.0000, 0.0000, 0.0000) 13 O 4.420812 1.551694 24.603436 ( 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 3.197634 3.114320 20.209469 ( 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 -0.001108 3.143491 23.354532 ( 0.0000, 0.0000, 0.0000) 23 O 3.197520 3.135634 22.730360 ( 0.0000, 0.0000, 0.0000) 24 O 1.259000 4.699909 21.421669 ( 0.0000, 0.0000, 0.0000) 25 O 5.135899 4.700238 21.421268 ( 0.0000, 0.0000, 0.0000) 26 O -0.000105 3.066053 25.774120 ( 0.0000, 0.0000, 0.0000) 27 O 4.441451 4.661297 24.745398 ( 0.0000, 0.0000, 0.0000) 28 O 1.952502 4.660971 24.744456 ( 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 3.196897 6.216070 20.169731 ( 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 -0.000478 6.215095 23.445302 ( 0.0000, 0.0000, 0.0000) 38 O 3.197559 6.213979 22.814125 ( 0.0000, 0.0000, 0.0000) 39 O 1.260111 7.729294 21.422651 ( 0.0000, 0.0000, 0.0000) 40 O 5.134704 7.728948 21.421948 ( 0.0000, 0.0000, 0.0000) 41 O 4.440662 7.766424 24.748634 ( 0.0000, 0.0000, 0.0000) 42 O 1.953530 7.766990 24.747748 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000374 -0.040807 21.408968 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197621 1.552024 21.479487 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197007 0.006348 24.886737 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001084 1.549735 24.662613 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000266 3.142652 21.408383 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197468 4.679791 21.484809 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196906 3.097237 24.884786 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000835 4.616324 24.661081 ( 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 3.197463 7.751235 21.485779 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000763 7.812365 24.666503 ( 0.0000, 0.0000, 0.0000) 68 O 3.195847 6.202989 26.625028 ( 0.0000, 0.0000, 0.0000) 69 O 3.197880 3.018058 26.583340 ( 0.0000, 0.0000, 0.0000) 70 O 3.197504 0.088885 26.585093 ( 0.0000, 0.0000, 0.0000) 71 O 1.972923 1.551259 24.602579 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196970 6.214880 24.909517 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000082 6.215635 21.441007 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:05:52 -1.79 +inf -529.330352 3 1 iter: 2 00:06:52 -2.47 -2.71 -531.361764 4 1 iter: 3 00:07:52 -3.10 -1.88 -529.310757 3 1 iter: 4 00:08:51 -3.37 -2.62 -529.512315 3 1 iter: 5 00:09:51 -3.87 -2.33 -529.259153 3 1 iter: 6 00:10:51 -4.06 -2.81 -529.246677 3 1 iter: 7 00:11:50 -4.60 -3.19 -529.249042 2 1 iter: 8 00:12:50 -4.73 -3.29 -529.258172 2 1 iter: 9 00:13:50 -5.08 -3.18 -529.249013 3 1 iter: 10 00:14:50 -5.10 -3.21 -529.250599 3 1 iter: 11 00:15:50 -4.87 -3.42 -529.247787 3 1 iter: 12 00:16:49 -4.89 -3.35 -529.249707 3 1 iter: 13 00:17:49 -5.19 -3.37 -529.251315 2 1 iter: 14 00:18:49 -5.76 -3.88 -529.251598 2 1 iter: 15 00:19:48 -5.94 -3.93 -529.251135 2 1 iter: 16 00:20:48 -6.05 -3.94 -529.253214 2 1 iter: 17 00:21:48 -6.39 -3.75 -529.251335 2 1 iter: 18 00:22:48 -6.69 -4.09 -529.251756 2 1 iter: 19 00:23:48 -6.79 -4.11 -529.251115 2 1 iter: 20 00:24:47 -6.66 -4.16 -529.251381 2 1 iter: 21 00:25:47 -6.55 -4.38 -529.250962 2 1 iter: 22 00:26:47 -6.86 -4.52 -529.252400 2 1 iter: 23 00:27:46 -6.84 -4.00 -529.250592 2 1 iter: 24 00:28:46 -7.39 -4.17 -529.251032 2 1 iter: 25 00:29:46 -7.58 -4.57 -529.250861 2 1 Converged after 25 iterations. Dipole moment: (-56.541535, -47.756525, -0.285721) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +405.413610 Potential: -570.518417 External: +0.000000 XC: -386.832736 Entropy (-ST): -1.883363 Local: +23.628364 -------------------------- Free energy: -530.192543 Extrapolated: -529.250861 Dipole-layer corrected work functions: 5.685861, 6.552714 eV Fermi level: -6.11929 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18776 0.44319 0 339 -6.15743 0.39615 0 340 -6.11150 0.32036 0 341 -6.07638 0.26290 1 338 -6.19617 0.45551 1 339 -6.12898 0.34948 1 340 -6.10918 0.31650 1 341 -6.10354 0.30715 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, 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 -0.00003 0.01725 -0.38360 1 O 0.00001 0.00857 0.52434 2 O -0.45779 -0.00006 -0.66982 3 O 0.45774 -0.00005 -0.66981 4 O -0.00078 -0.02007 -0.02267 5 O 0.00019 -0.03170 0.35510 6 O -0.05825 -0.00107 0.02689 7 O 0.05821 -0.00107 0.02672 8 O 0.00340 0.00464 0.00908 9 O -0.00056 0.01151 0.00343 10 O -0.00679 -0.00652 -0.01407 11 O 0.00607 -0.00637 -0.01310 12 O -0.00058 -0.00660 0.00240 13 O 0.01732 -0.00762 -0.01586 14 O -0.00003 -0.01928 -0.38298 15 O -0.00001 -0.00760 0.52353 16 O -0.45454 0.00004 -0.66585 17 O 0.45457 0.00011 -0.66578 18 O -0.00102 0.01389 -0.01374 19 O 0.00002 0.00936 0.35116 20 O 0.00214 0.00771 -0.04463 21 O -0.00233 0.00717 -0.04553 22 O 0.00346 -0.00209 0.00227 23 O 0.00021 -0.00582 0.00309 24 O -0.00119 -0.01779 -0.00564 25 O 0.00044 -0.01841 -0.00456 26 O -0.00227 0.01485 0.03727 27 O -0.02649 -0.02961 -0.03550 28 O 0.02550 -0.03144 -0.03128 29 O -0.00002 -0.00073 -0.33822 30 O 0.00044 0.00018 0.51154 31 O -0.45459 -0.00017 -0.66585 32 O 0.45462 -0.00023 -0.66580 33 O 0.00087 -0.00269 -0.01078 34 O 0.00041 -0.00081 0.27433 35 O 0.00260 -0.01010 -0.04578 36 O -0.00274 -0.00956 -0.04666 37 O 0.00081 0.00870 -0.01293 38 O -0.00079 0.01504 -0.14235 39 O -0.00196 0.02273 -0.01451 40 O 0.00059 0.02394 -0.01357 41 O -0.01571 0.01271 -0.02186 42 O 0.01489 0.01245 -0.01880 43 O -0.00000 0.00617 1.39312 44 O -0.00001 -0.00555 1.39282 45 O 0.00001 0.00045 1.40643 46 Ru 0.00003 0.00507 1.69119 47 Ru 0.00002 0.00030 -2.32739 48 Ru -0.00003 -0.04867 0.59362 49 Ru -0.00002 0.00165 -0.37985 50 Ru -0.00055 0.00732 0.00770 51 Ru -0.00042 0.00142 -0.00884 52 Ru -0.00090 -0.05337 -0.00044 53 Ru 0.00215 0.01805 0.01791 54 Ru 0.00002 -0.00531 1.69051 55 Ru -0.00012 -0.02269 -2.36353 56 Ru 0.00004 0.04081 0.59304 57 Ru 0.00020 0.02753 -0.47143 58 Ru -0.00050 -0.00709 0.00116 59 Ru 0.00018 0.00872 -0.01510 60 Ru -0.00108 0.06546 0.00780 61 Ru 0.00073 -0.00843 0.01325 62 Ru 0.00001 -0.00009 1.66418 63 Ru -0.00011 0.02216 -2.36407 64 Ru -0.00172 -0.00192 0.39885 65 Ru 0.00016 -0.02606 -0.47423 66 Ru 0.00010 -0.00792 -0.01888 67 Ru 0.00055 0.01312 -0.01632 68 O -0.00714 0.02389 -0.04119 69 O -0.00303 -0.00801 -0.02206 70 O 0.00007 0.00658 -0.02554 71 O -0.01483 -0.00427 -0.00845 72 Ru -0.00057 -0.01318 0.02960 73 Ti -0.00013 -0.00395 0.00163 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru ORu O Ti 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 3.197456 -0.009977 20.200657 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000640 -0.036963 23.356102 ( 0.0000, 0.0000, 0.0000) 9 O 3.197239 -0.029497 22.729359 ( 0.0000, 0.0000, 0.0000) 10 O 1.229381 1.548393 21.430336 ( 0.0000, 0.0000, 0.0000) 11 O 5.165176 1.548578 21.429803 ( 0.0000, 0.0000, 0.0000) 12 O -0.000618 0.037263 25.783262 ( 0.0000, 0.0000, 0.0000) 13 O 4.422385 1.549536 24.601364 ( 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 3.197435 3.114774 20.202186 ( 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 -0.000212 3.140031 23.354282 ( 0.0000, 0.0000, 0.0000) 23 O 3.197124 3.132403 22.726892 ( 0.0000, 0.0000, 0.0000) 24 O 1.258915 4.697007 21.421838 ( 0.0000, 0.0000, 0.0000) 25 O 5.135846 4.697142 21.421664 ( 0.0000, 0.0000, 0.0000) 26 O -0.000544 3.068776 25.782585 ( 0.0000, 0.0000, 0.0000) 27 O 4.439929 4.657071 24.729623 ( 0.0000, 0.0000, 0.0000) 28 O 1.954489 4.656200 24.729877 ( 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 3.197129 6.215526 20.169721 ( 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 -0.000077 6.216745 23.440287 ( 0.0000, 0.0000, 0.0000) 38 O 3.197349 6.216619 22.791179 ( 0.0000, 0.0000, 0.0000) 39 O 1.259855 7.732282 21.420337 ( 0.0000, 0.0000, 0.0000) 40 O 5.134657 7.732006 21.419924 ( 0.0000, 0.0000, 0.0000) 41 O 4.439891 7.767307 24.736189 ( 0.0000, 0.0000, 0.0000) 42 O 1.954139 7.767625 24.736110 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000464 -0.039668 21.408817 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197305 1.551334 21.474613 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197038 0.001763 24.882186 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000615 1.552588 24.669493 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000326 3.140237 21.407999 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197403 4.675900 21.478092 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197162 3.096410 24.879581 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000511 4.611541 24.658108 ( 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 3.197301 7.755063 21.478147 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000668 7.818093 24.661473 ( 0.0000, 0.0000, 0.0000) 68 O 3.195229 6.211692 26.608242 ( 0.0000, 0.0000, 0.0000) 69 O 3.198768 3.019691 26.578153 ( 0.0000, 0.0000, 0.0000) 70 O 3.197460 0.087151 26.580275 ( 0.0000, 0.0000, 0.0000) 71 O 1.971971 1.550005 24.601871 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197046 6.211011 24.893426 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000081 6.214396 21.445462 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:31:58 -2.10 +inf -530.013759 3 1 iter: 2 00:32:58 -1.58 -2.18 -599.182647 36 1 iter: 3 00:33:58 -1.76 -1.27 -529.441980 37 1 iter: 4 00:34:58 -2.73 -2.54 -529.292598 3 1 iter: 5 00:35:58 -3.34 -3.01 -529.266354 3 1 iter: 6 00:36:57 -3.75 -3.02 -529.269297 3 1 iter: 7 00:37:57 -3.95 -3.19 -529.268829 3 1 iter: 8 00:38:56 -4.60 -3.13 -529.257690 3 1 iter: 9 00:39:56 -4.64 -3.23 -529.269994 3 1 iter: 10 00:40:56 -5.01 -3.17 -529.260391 2 1 iter: 11 00:41:55 -5.16 -3.54 -529.264553 3 1 iter: 12 00:42:55 -5.16 -3.22 -529.259984 3 1 iter: 13 00:43:55 -5.28 -3.61 -529.256687 3 1 iter: 14 00:44:54 -5.40 -3.84 -529.255405 2 1 iter: 15 00:45:54 -6.09 -3.83 -529.257995 2 1 iter: 16 00:46:54 -5.96 -3.91 -529.255363 2 1 iter: 17 00:47:53 -6.30 -3.80 -529.256907 2 1 iter: 18 00:48:53 -6.55 -4.02 -529.256326 2 1 iter: 19 00:49:53 -6.95 -4.03 -529.256384 2 1 iter: 20 00:50:52 -6.95 -4.22 -529.257113 2 1 iter: 21 00:51:52 -6.73 -4.31 -529.257175 2 1 iter: 22 00:52:52 -6.86 -4.62 -529.256966 2 1 iter: 23 00:53:52 -7.23 -4.56 -529.256950 2 1 iter: 24 00:54:51 -7.69 -4.97 -529.257032 2 1 Converged after 24 iterations. Dipole moment: (-56.685361, -47.976512, -0.284997) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.037404 Potential: -571.820889 External: +0.000000 XC: -387.137869 Entropy (-ST): -1.882728 Local: +23.605687 -------------------------- Free energy: -530.198396 Extrapolated: -529.257032 Dipole-layer corrected work functions: 5.685163, 6.549821 eV Fermi level: -6.11749 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18669 0.44428 0 339 -6.15540 0.39576 0 340 -6.10814 0.31776 0 341 -6.07237 0.25938 1 338 -6.19701 0.45930 1 339 -6.12740 0.34983 1 340 -6.10742 0.31656 1 341 -6.10037 0.30487 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, 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 0.00000 0.01744 -0.38480 1 O 0.00007 0.00473 0.51330 2 O -0.45702 -0.00016 -0.67090 3 O 0.45702 -0.00016 -0.67086 4 O 0.00053 0.01343 -0.00450 5 O -0.00062 -0.03490 0.34439 6 O -0.05078 -0.00108 0.02354 7 O 0.05064 -0.00106 0.02318 8 O 0.00033 -0.00168 -0.00958 9 O -0.00082 0.00707 0.00016 10 O 0.00103 0.00276 0.01428 11 O -0.00049 0.00169 0.01502 12 O 0.00079 -0.00307 -0.01243 13 O -0.00237 0.00062 -0.00024 14 O -0.00002 -0.02020 -0.38457 15 O 0.00005 -0.00362 0.51370 16 O -0.45450 -0.00063 -0.66591 17 O 0.45454 -0.00061 -0.66586 18 O 0.00051 -0.01649 -0.00824 19 O -0.00044 0.00928 0.34536 20 O 0.00227 0.01061 -0.04579 21 O -0.00248 0.01034 -0.04671 22 O -0.00140 -0.00080 -0.00842 23 O -0.00100 -0.00931 -0.00151 24 O -0.00349 -0.00181 -0.01370 25 O 0.00340 -0.00100 -0.01304 26 O -0.00041 -0.00896 -0.00827 27 O 0.00007 0.00922 -0.00312 28 O -0.00099 0.00931 -0.00899 29 O -0.00005 0.00012 -0.33701 30 O 0.00032 0.00001 0.49699 31 O -0.45454 0.00051 -0.66611 32 O 0.45457 0.00050 -0.66607 33 O -0.00010 0.00088 0.01016 34 O 0.00002 0.00031 0.27507 35 O 0.00328 -0.01433 -0.04633 36 O -0.00344 -0.01408 -0.04715 37 O -0.00127 -0.00478 -0.00119 38 O 0.00167 -0.01036 -0.06253 39 O -0.00032 -0.00454 -0.00422 40 O 0.00030 -0.00517 -0.00358 41 O -0.01437 -0.01422 -0.02395 42 O 0.01203 -0.01327 -0.02766 43 O 0.00001 0.00496 1.39592 44 O -0.00001 -0.00401 1.39592 45 O 0.00004 0.00013 1.40754 46 Ru -0.00000 0.00572 1.69057 47 Ru -0.00005 -0.00033 -2.33412 48 Ru -0.00023 -0.03812 0.55343 49 Ru 0.00035 0.00176 -0.37728 50 Ru -0.00005 -0.00643 -0.00554 51 Ru -0.00036 -0.00146 -0.00299 52 Ru 0.00128 0.01285 -0.00714 53 Ru 0.00086 -0.00725 -0.00679 54 Ru -0.00000 -0.00602 1.68965 55 Ru -0.00015 -0.02202 -2.36030 56 Ru -0.00025 0.03171 0.56053 57 Ru 0.00028 0.03905 -0.45929 58 Ru -0.00021 0.00239 -0.00677 59 Ru -0.00051 -0.01673 -0.01620 60 Ru 0.00143 -0.01810 -0.00156 61 Ru 0.00040 -0.00824 -0.00777 62 Ru -0.00001 -0.00014 1.66265 63 Ru -0.00016 0.02212 -2.36156 64 Ru -0.00118 -0.00324 0.39061 65 Ru 0.00027 -0.03818 -0.46088 66 Ru -0.00055 0.01390 -0.00969 67 Ru 0.00032 -0.00060 -0.00229 68 O 0.00081 0.00325 -0.00321 69 O -0.00276 -0.00351 0.00054 70 O 0.00006 -0.00003 -0.00516 71 O 0.00313 -0.00173 -0.00521 72 Ru -0.00023 0.00656 -0.01865 73 Ti -0.00076 0.00324 0.00378 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197382 -0.010017 20.195446 ( 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 0.000195 -0.033956 23.356070 ( 0.0000, 0.0000, 0.0000) 9 O 3.196932 -0.028610 22.728104 ( 0.0000, 0.0000, 0.0000) 10 O 1.229440 1.547478 21.427749 ( 0.0000, 0.0000, 0.0000) 11 O 5.164900 1.547676 21.427137 ( 0.0000, 0.0000, 0.0000) 12 O -0.000726 0.037107 25.784699 ( 0.0000, 0.0000, 0.0000) 13 O 4.423115 1.548268 24.600201 ( 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 3.197337 3.114604 20.197908 ( 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 0.000252 3.138104 23.353939 ( 0.0000, 0.0000, 0.0000) 23 O 3.196882 3.130502 22.724904 ( 0.0000, 0.0000, 0.0000) 24 O 1.258926 4.695613 21.421679 ( 0.0000, 0.0000, 0.0000) 25 O 5.135754 4.695651 21.421655 ( 0.0000, 0.0000, 0.0000) 26 O -0.000793 3.070008 25.786398 ( 0.0000, 0.0000, 0.0000) 27 O 4.439367 4.655159 24.720786 ( 0.0000, 0.0000, 0.0000) 28 O 1.955322 4.653959 24.721580 ( 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 3.197255 6.215233 20.170036 ( 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 0.000118 6.217319 23.437610 ( 0.0000, 0.0000, 0.0000) 38 O 3.197246 6.217853 22.778471 ( 0.0000, 0.0000, 0.0000) 39 O 1.259825 7.733499 21.418994 ( 0.0000, 0.0000, 0.0000) 40 O 5.134513 7.733243 21.418767 ( 0.0000, 0.0000, 0.0000) 41 O 4.439358 7.767311 24.728678 ( 0.0000, 0.0000, 0.0000) 42 O 1.954531 7.767512 24.728964 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000512 -0.039289 21.408472 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197119 1.550890 21.471736 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197087 -0.000431 24.879335 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000338 1.553855 24.673302 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000361 3.138996 21.407677 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197351 4.673317 21.473945 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197339 3.095257 24.876374 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000320 4.608740 24.655696 ( 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 3.197191 7.757512 21.473617 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000603 7.821539 24.658252 ( 0.0000, 0.0000, 0.0000) 68 O 3.194947 6.216733 26.597248 ( 0.0000, 0.0000, 0.0000) 69 O 3.199265 3.020946 26.575252 ( 0.0000, 0.0000, 0.0000) 70 O 3.197439 0.085730 26.577477 ( 0.0000, 0.0000, 0.0000) 71 O 1.971598 1.549212 24.601358 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197092 6.208936 24.882315 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000097 6.213688 21.448258 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:57:04 -2.52 +inf -529.283189 3 1 iter: 2 00:58:04 -2.80 -2.84 -532.630961 3 1 iter: 3 00:59:04 -3.04 -1.86 -529.265108 3 1 iter: 4 01:00:03 -3.83 -3.30 -529.274129 3 1 iter: 5 01:01:03 -4.42 -3.01 -529.264683 3 1 iter: 6 01:02:03 -4.67 -3.33 -529.256304 3 1 iter: 7 01:03:02 -5.29 -3.67 -529.258973 3 1 iter: 8 01:04:02 -5.59 -3.69 -529.258919 2 1 iter: 9 01:05:02 -5.70 -3.68 -529.257831 1 1 iter: 10 01:06:01 -5.42 -3.80 -529.256423 2 1 iter: 11 01:07:01 -5.90 -3.35 -529.255717 3 1 iter: 12 01:08:01 -6.17 -3.74 -529.258135 3 1 iter: 13 01:09:00 -6.10 -3.80 -529.255966 3 1 iter: 14 01:10:00 -5.95 -3.89 -529.255612 2 1 iter: 15 01:11:00 -6.18 -3.71 -529.256475 2 1 iter: 16 01:11:59 -6.62 -4.20 -529.256732 2 1 iter: 17 01:12:59 -7.08 -4.35 -529.256620 2 1 iter: 18 01:13:58 -7.12 -4.28 -529.257090 2 1 iter: 19 01:14:58 -7.29 -4.48 -529.257126 2 1 iter: 20 01:15:58 -7.45 -4.42 -529.256870 2 1 Converged after 20 iterations. Dipole moment: (-56.765173, -48.123213, -0.284850) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.054529 Potential: -572.637664 External: +0.000000 XC: -387.331705 Entropy (-ST): -1.883105 Local: +23.599522 -------------------------- Free energy: -530.198423 Extrapolated: -529.256870 Dipole-layer corrected work functions: 5.685797, 6.550008 eV Fermi level: -6.11790 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18713 0.44431 0 339 -6.15566 0.39552 0 340 -6.10808 0.31697 0 341 -6.07160 0.25751 1 338 -6.19842 0.46072 1 339 -6.12762 0.34952 1 340 -6.10895 0.31842 1 341 -6.10034 0.30413 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, 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 0.00002 0.01754 -0.38631 1 O 0.00008 0.00217 0.50753 2 O -0.45711 -0.00028 -0.67210 3 O 0.45714 -0.00029 -0.67205 4 O 0.00128 0.03507 0.00598 5 O -0.00121 -0.03880 0.33501 6 O -0.04714 -0.00091 0.01567 7 O 0.04696 -0.00088 0.01512 8 O -0.00398 -0.01459 -0.01693 9 O -0.00156 0.01240 -0.01547 10 O 0.00372 0.00562 0.01030 11 O -0.00455 0.00400 0.01137 12 O 0.00126 -0.00597 -0.01345 13 O -0.00805 0.00658 0.00929 14 O -0.00001 -0.02089 -0.38611 15 O 0.00007 -0.00108 0.50828 16 O -0.45518 -0.00092 -0.66653 17 O 0.45524 -0.00092 -0.66648 18 O 0.00206 -0.03184 -0.01409 19 O -0.00076 0.01066 0.34026 20 O 0.00268 0.01315 -0.04888 21 O -0.00288 0.01312 -0.04982 22 O -0.00491 -0.00108 -0.00888 23 O -0.00154 -0.01754 -0.01538 24 O -0.01003 -0.00444 -0.02345 25 O 0.00975 -0.00369 -0.02267 26 O 0.00024 -0.01199 -0.01722 27 O 0.03177 0.01452 0.02867 28 O -0.03097 0.01925 0.02148 29 O -0.00006 0.00056 -0.33846 30 O 0.00024 0.00005 0.48836 31 O -0.45522 0.00088 -0.66672 32 O 0.45525 0.00089 -0.66669 33 O -0.00062 0.00164 0.00953 34 O -0.00026 0.00016 0.27406 35 O 0.00390 -0.01779 -0.05016 36 O -0.00405 -0.01778 -0.05096 37 O -0.00143 -0.00278 -0.00206 38 O -0.00122 -0.01402 0.05041 39 O -0.00641 -0.00469 -0.00711 40 O 0.00671 -0.00502 -0.00621 41 O 0.03037 -0.00942 -0.01957 42 O -0.02339 -0.00782 -0.02850 43 O 0.00002 0.00371 1.39418 44 O -0.00001 -0.00274 1.39455 45 O 0.00006 0.00010 1.40452 46 Ru -0.00002 0.00559 1.69193 47 Ru -0.00008 -0.00080 -2.34341 48 Ru -0.00019 -0.03086 0.51908 49 Ru 0.00049 0.00189 -0.38183 50 Ru -0.00039 -0.00994 -0.00804 51 Ru 0.00081 -0.00310 0.00583 52 Ru 0.00143 0.03872 -0.00562 53 Ru -0.00068 -0.01696 -0.04791 54 Ru -0.00002 -0.00618 1.69072 55 Ru -0.00017 -0.02121 -2.36413 56 Ru -0.00030 0.02495 0.53209 57 Ru 0.00032 0.04549 -0.45401 58 Ru -0.00061 0.00638 -0.00969 59 Ru -0.00022 -0.03462 -0.01472 60 Ru 0.00265 -0.03847 0.00479 61 Ru -0.00076 0.00984 -0.00478 62 Ru -0.00002 0.00006 1.66383 63 Ru -0.00018 0.02179 -2.36600 64 Ru -0.00088 -0.00366 0.38432 65 Ru 0.00031 -0.04526 -0.45642 66 Ru 0.00000 0.02985 -0.00389 67 Ru -0.00101 -0.03306 0.01316 68 O 0.00623 -0.02498 0.00900 69 O -0.00001 0.00420 -0.00219 70 O 0.00006 -0.00871 -0.00019 71 O 0.00893 0.00207 0.00243 72 Ru -0.00007 0.01187 0.00822 73 Ti -0.00134 0.00877 -0.01089 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197430 -0.009652 20.197694 ( 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 -0.000172 -0.035581 23.355905 ( 0.0000, 0.0000, 0.0000) 9 O 3.197042 -0.028834 22.728670 ( 0.0000, 0.0000, 0.0000) 10 O 1.229374 1.547932 21.429093 ( 0.0000, 0.0000, 0.0000) 11 O 5.165059 1.548106 21.428525 ( 0.0000, 0.0000, 0.0000) 12 O -0.000663 0.037104 25.783871 ( 0.0000, 0.0000, 0.0000) 13 O 4.422773 1.548873 24.600623 ( 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 3.197400 3.114309 20.199566 ( 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 0.000006 3.139113 23.354030 ( 0.0000, 0.0000, 0.0000) 23 O 3.196971 3.131116 22.725762 ( 0.0000, 0.0000, 0.0000) 24 O 1.258836 4.696067 21.421307 ( 0.0000, 0.0000, 0.0000) 25 O 5.135874 4.696161 21.421246 ( 0.0000, 0.0000, 0.0000) 26 O -0.000700 3.069274 25.784369 ( 0.0000, 0.0000, 0.0000) 27 O 4.439904 4.656074 24.724848 ( 0.0000, 0.0000, 0.0000) 28 O 1.954676 4.655054 24.725302 ( 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 3.197199 6.215388 20.170073 ( 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 0.000005 6.216955 23.438641 ( 0.0000, 0.0000, 0.0000) 38 O 3.197282 6.217135 22.784020 ( 0.0000, 0.0000, 0.0000) 39 O 1.259784 7.732958 21.419438 ( 0.0000, 0.0000, 0.0000) 40 O 5.134626 7.732685 21.419151 ( 0.0000, 0.0000, 0.0000) 41 O 4.439755 7.767219 24.731590 ( 0.0000, 0.0000, 0.0000) 42 O 1.954230 7.767496 24.731610 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000491 -0.039498 21.408544 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197202 1.551036 21.473064 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197089 0.000689 24.880391 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000439 1.553105 24.671095 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000351 3.139546 21.407755 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197366 4.674036 21.475540 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197284 3.095575 24.877757 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000406 4.609987 24.656728 ( 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 3.197231 7.756761 21.475506 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000635 7.819826 24.659757 ( 0.0000, 0.0000, 0.0000) 68 O 3.195112 6.214398 26.601705 ( 0.0000, 0.0000, 0.0000) 69 O 3.198992 3.020528 26.576478 ( 0.0000, 0.0000, 0.0000) 70 O 3.197461 0.086144 26.578551 ( 0.0000, 0.0000, 0.0000) 71 O 1.971812 1.549550 24.601365 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197062 6.209928 24.886791 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000109 6.214080 21.446999 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:18:11 -3.18 +inf -529.639850 3 1 iter: 2 01:19:11 -1.95 -2.34 -571.893522 3 1 iter: 3 01:20:11 -2.13 -1.34 -529.301716 4 1 iter: 4 01:21:11 -2.95 -2.83 -529.275290 3 1 iter: 5 01:22:10 -3.52 -2.99 -529.257866 3 1 iter: 6 01:23:10 -4.03 -3.17 -529.259492 3 1 iter: 7 01:24:10 -4.19 -3.19 -529.256341 2 1 iter: 8 01:25:10 -4.37 -3.68 -529.276236 3 1 iter: 9 01:26:09 -5.09 -3.08 -529.257086 3 1 iter: 10 01:27:10 -5.60 -3.82 -529.257666 2 1 iter: 11 01:28:10 -5.63 -4.04 -529.258470 2 1 iter: 12 01:29:10 -5.97 -3.84 -529.257843 2 1 iter: 13 01:30:09 -6.22 -4.26 -529.257787 2 1 iter: 14 01:31:09 -6.41 -4.29 -529.258338 2 1 iter: 15 01:32:09 -6.70 -4.14 -529.257705 2 1 iter: 16 01:33:08 -6.81 -4.29 -529.257854 2 1 iter: 17 01:34:08 -7.15 -4.58 -529.258026 2 1 iter: 18 01:35:08 -7.30 -4.43 -529.257819 2 1 iter: 19 01:36:07 -7.67 -4.66 -529.257779 2 1 Converged after 19 iterations. Dipole moment: (-56.725610, -48.069392, -0.285172) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.583951 Potential: -572.254013 External: +0.000000 XC: -387.246345 Entropy (-ST): -1.882502 Local: +23.599879 -------------------------- Free energy: -530.199030 Extrapolated: -529.257779 Dipole-layer corrected work functions: 5.684763, 6.549949 eV Fermi level: -6.11736 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18682 0.44467 0 339 -6.15521 0.39568 0 340 -6.10755 0.31700 0 341 -6.07138 0.25802 1 338 -6.19761 0.46034 1 339 -6.12731 0.34991 1 340 -6.10759 0.31707 1 341 -6.09978 0.30411 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, 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 0.00001 0.01783 -0.38556 1 O 0.00006 0.00327 0.50890 2 O -0.45756 -0.00029 -0.67083 3 O 0.45759 -0.00030 -0.67077 4 O 0.00086 0.01747 -0.00782 5 O -0.00094 -0.03686 0.33945 6 O -0.04867 -0.00122 0.01719 7 O 0.04853 -0.00119 0.01675 8 O -0.00136 -0.01067 -0.00934 9 O -0.00118 0.00869 -0.00427 10 O 0.00031 0.00233 0.00912 11 O -0.00026 0.00121 0.01011 12 O 0.00109 -0.00113 -0.00603 13 O -0.00336 0.00377 0.00215 14 O -0.00003 -0.02091 -0.38523 15 O 0.00005 -0.00227 0.50972 16 O -0.45537 -0.00068 -0.66554 17 O 0.45541 -0.00067 -0.66551 18 O 0.00113 -0.01777 -0.01682 19 O -0.00063 0.00897 0.34151 20 O 0.00201 0.01197 -0.04819 21 O -0.00223 0.01177 -0.04911 22 O -0.00263 -0.00171 -0.00604 23 O -0.00129 -0.01312 -0.00497 24 O -0.00413 -0.00202 -0.01550 25 O 0.00380 -0.00165 -0.01493 26 O 0.00004 -0.01449 -0.00648 27 O 0.00803 0.00937 0.00652 28 O -0.00660 0.01126 -0.00020 29 O -0.00007 0.00026 -0.33704 30 O 0.00028 0.00019 0.49188 31 O -0.45539 0.00069 -0.66568 32 O 0.45541 0.00068 -0.66566 33 O -0.00036 0.00078 0.01187 34 O -0.00016 0.00031 0.26775 35 O 0.00323 -0.01589 -0.04893 36 O -0.00339 -0.01572 -0.04975 37 O -0.00115 -0.00281 -0.01243 38 O 0.00060 -0.00962 -0.00418 39 O -0.00006 -0.00257 -0.00674 40 O 0.00007 -0.00285 -0.00610 41 O -0.00024 -0.00387 -0.02894 42 O 0.00125 -0.00327 -0.03502 43 O 0.00001 0.00416 1.39943 44 O -0.00001 -0.00325 1.39959 45 O 0.00005 0.00017 1.41069 46 Ru -0.00000 0.00548 1.69344 47 Ru -0.00008 -0.00060 -2.33608 48 Ru -0.00021 -0.03480 0.54342 49 Ru 0.00041 0.00185 -0.38026 50 Ru 0.00047 -0.00619 -0.00988 51 Ru -0.00016 0.00006 0.00510 52 Ru 0.00138 0.01349 -0.00768 53 Ru 0.00037 -0.01345 -0.02358 54 Ru -0.00001 -0.00598 1.69232 55 Ru -0.00016 -0.02125 -2.35904 56 Ru -0.00029 0.02833 0.55065 57 Ru 0.00031 0.04391 -0.45806 58 Ru -0.00016 0.00398 -0.00997 59 Ru -0.00039 -0.00923 -0.01049 60 Ru 0.00028 -0.01500 -0.00330 61 Ru 0.00020 -0.00699 -0.01322 62 Ru -0.00002 0.00000 1.66535 63 Ru -0.00016 0.02160 -2.36051 64 Ru -0.00093 -0.00340 0.38841 65 Ru 0.00030 -0.04325 -0.45965 66 Ru -0.00024 0.00352 -0.00049 67 Ru 0.00086 -0.00662 -0.00273 68 O 0.00251 -0.00882 0.00738 69 O -0.00103 -0.00111 0.00135 70 O -0.00011 -0.00575 -0.00215 71 O 0.00378 0.00210 -0.00215 72 Ru -0.00018 0.01217 0.00382 73 Ti -0.00063 0.00474 0.00335 Writing to Ti-1_G-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.611 3.610 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 404.491 404.491 0.9% | Hamiltonian: 17.166 0.005 0.0% | Atomic: 2.216 0.026 0.0% | XC Correction: 2.190 2.190 0.0% | Calculate atomic Hamiltonians: 0.261 0.261 0.0% | Communicate: 7.334 7.334 0.0% | Hartree integrate/restrict: 0.125 0.125 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.304 1.683 0.0% | Communicate bwd 0: 0.477 0.477 0.0% | Communicate bwd 1: 0.532 0.532 0.0% | Communicate fwd 0: 0.431 0.431 0.0% | Communicate fwd 1: 0.563 0.563 0.0% | fft: 0.288 0.288 0.0% | fft2: 0.329 0.329 0.0% | XC 3D grid: 2.902 2.902 0.0% | vbar: 0.020 0.020 0.0% | LCAO initialization: 48.445 4.184 0.0% | LCAO eigensolver: 20.919 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.537 7.537 0.0% | Orbital Layouts: 13.302 13.302 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.057 0.057 0.0% | LCAO to grid: 19.995 19.995 0.0% | Set positions (LCAO WFS): 3.347 2.724 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.344 0.344 0.0% | mktci: 0.274 0.274 0.0% | Redistribute: 0.040 0.040 0.0% | SCF-cycle: 41782.685 33.723 0.1% | Davidson: 41067.121 6550.322 15.0% |-----| Apply hamiltonian: 855.337 855.337 2.0% || Subspace diag: 6378.581 0.414 0.0% | calc_h_matrix: 2319.720 1603.979 3.7% || Apply hamiltonian: 715.741 715.741 1.6% || diagonalize: 342.825 342.825 0.8% | rotate_psi: 3715.622 3715.622 8.5% |--| calc. matrices: 16578.737 11731.131 26.8% |----------| Apply hamiltonian: 4847.606 4847.606 11.1% |---| diagonalize: 3373.101 3373.101 7.7% |--| rotate_psi: 7331.043 7331.043 16.7% |------| Density: 87.506 0.024 0.0% | Atomic density matrices: 9.971 9.971 0.0% | Mix: 3.301 3.301 0.0% | Multipole moments: 0.761 0.761 0.0% | Pseudo density: 73.448 73.430 0.2% | Symmetrize density: 0.018 0.018 0.0% | Hamiltonian: 411.002 0.116 0.0% | Atomic: 53.820 0.669 0.0% | XC Correction: 53.150 53.150 0.1% | Calculate atomic Hamiltonians: 6.646 6.646 0.0% | Communicate: 177.762 177.762 0.4% | Hartree integrate/restrict: 2.875 2.875 0.0% | Poisson: 100.716 39.895 0.1% | Communicate bwd 0: 10.922 10.922 0.0% | Communicate bwd 1: 12.238 12.238 0.0% | Communicate fwd 0: 10.229 10.229 0.0% | Communicate fwd 1: 12.752 12.752 0.0% | fft: 6.899 6.899 0.0% | fft2: 7.782 7.782 0.0% | XC 3D grid: 68.572 68.572 0.2% | vbar: 0.496 0.496 0.0% | Orthonormalize: 183.333 0.027 0.0% | calc_s_matrix: 31.245 31.245 0.1% | inverse-cholesky: 77.516 77.516 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 74.540 74.540 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1519.293 1519.293 3.5% || ------------------------------------------------------------------- Total: 43775.732 100.0% Memory usage: 501.31 MiB Date: Mon Jan 31 01:36:25 2022