___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node419.cluster Date: Wed Nov 24 22:37:16 2021 Arch: x86_64 Pid: 22536 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: -2862216.892749 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: 81.70 MiB Calculator: 229.34 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.01 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 221.89 MiB Arrays psit_nG: 145.55 MiB Eigensolver: 75.27 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 414 Bands to converge: occupied states only Number of valence electrons: 682 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 414 bands from LCAO basis set O ORu O O O O Ti Ti O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192223 -0.000273 20.171778 ( 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 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 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 3.192193 3.108995 20.171937 ( 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 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 1.998374 4.682946 24.614540 ( 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 3.204165 6.217448 20.182013 ( 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 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 41 O 0.003138 6.216907 25.814199 ( 0.0000, 0.0000, 0.0000) 42 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 43 O 1.999031 7.751599 24.617311 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.242969 0.018029 24.760681 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030854 1.555053 24.737207 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.242174 3.092076 24.760342 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 69 O 3.253471 6.209818 26.530273 ( 0.0000, 0.0000, 0.0000) 70 O 2.897494 2.823451 26.394774 ( 0.0000, 0.0000, 0.0000) 71 O 2.897006 0.285831 26.395060 ( 0.0000, 0.0000, 0.0000) 72 O 1.998374 1.582946 24.614540 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.206120 6.217839 24.829748 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.028857 4.672997 24.677563 ( 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 22:39:16 +0.46 +inf -703.609887 4 1 iter: 2 22:40:16 +1.68 -1.02 -1838.733543 33 1 iter: 3 22:41:15 +0.11 -0.66 -593.231677 39 1 iter: 4 22:42:15 +1.11 -1.13 -674.755024 37 1 iter: 5 22:43:14 +0.90 -1.07 -612.829593 2 1 iter: 6 22:44:14 +0.10 -1.17 -569.268251 37 1 iter: 7 22:45:14 -0.80 -1.28 -583.216824 31 1 iter: 8 22:46:14 -0.52 -1.21 -546.059398 38 1 iter: 9 22:47:13 -0.55 -1.43 -545.487725 37 1 iter: 10 22:48:13 -0.73 -1.42 -542.562784 36 1 iter: 11 22:49:13 -0.94 -1.48 -540.052160 4 1 iter: 12 22:50:13 -1.09 -1.54 -543.907306 4 1 iter: 13 22:51:13 -1.47 -1.49 -542.334014 3 1 iter: 14 22:52:13 -1.66 -1.52 -543.717804 4 1 iter: 15 22:53:12 -1.53 -1.52 -541.296501 3 1 iter: 16 22:54:12 -1.81 -1.61 -539.527071 4 1 iter: 17 22:55:12 -2.04 -1.68 -538.393676 4 1 iter: 18 22:56:11 -2.24 -1.79 -538.451177 3 1 iter: 19 22:57:11 -2.23 -1.90 -538.660533 4 1 iter: 20 22:58:11 -2.41 -2.06 -538.354197 4 1 iter: 21 22:59:12 -2.55 -2.24 -540.227734 3 1 iter: 22 23:00:11 -2.80 -1.89 -538.163133 4 1 iter: 23 23:01:11 -3.10 -2.37 -538.183277 4 1 iter: 24 23:02:11 -3.33 -2.41 -538.034412 4 1 iter: 25 23:03:11 -3.58 -2.59 -538.022679 3 1 iter: 26 23:04:11 -3.71 -2.66 -538.013296 3 1 iter: 27 23:05:11 -3.87 -2.72 -538.010007 3 1 iter: 28 23:06:11 -3.56 -2.77 -538.000081 2 1 iter: 29 23:07:10 -3.59 -2.95 -538.011117 3 1 iter: 30 23:08:10 -4.06 -2.99 -538.016772 3 1 iter: 31 23:09:10 -4.29 -2.84 -538.003639 2 1 iter: 32 23:10:10 -4.79 -3.09 -537.999880 3 1 iter: 33 23:11:10 -5.07 -3.30 -538.000443 2 1 iter: 34 23:12:10 -5.26 -3.29 -537.999647 2 1 iter: 35 23:13:10 -5.26 -3.36 -538.000481 2 1 iter: 36 23:14:10 -5.07 -3.39 -537.999194 3 1 iter: 37 23:15:10 -5.35 -3.42 -538.001440 3 1 iter: 38 23:16:10 -5.10 -3.37 -538.001031 2 1 iter: 39 23:17:10 -5.30 -3.47 -537.999511 3 1 iter: 40 23:18:10 -5.61 -3.73 -537.999476 2 1 iter: 41 23:19:10 -6.09 -3.74 -537.999553 2 1 iter: 42 23:20:10 -6.23 -3.84 -537.999065 2 1 iter: 43 23:21:10 -6.14 -3.75 -537.999615 3 1 iter: 44 23:22:10 -6.09 -3.87 -537.999361 2 1 iter: 45 23:23:10 -6.34 -3.97 -537.999059 2 1 iter: 46 23:24:10 -6.33 -4.04 -537.999093 2 1 iter: 47 23:25:10 -6.44 -4.11 -537.999156 2 1 iter: 48 23:26:10 -6.42 -4.20 -537.998946 2 1 iter: 49 23:27:10 -6.59 -4.16 -537.999152 2 1 iter: 50 23:28:10 -6.88 -4.34 -537.999118 2 1 iter: 51 23:29:10 -6.80 -4.24 -537.998984 2 1 iter: 52 23:30:10 -6.95 -4.36 -537.999132 2 1 iter: 53 23:31:10 -7.08 -4.38 -537.999229 2 1 iter: 54 23:32:10 -7.34 -4.55 -537.999216 2 1 iter: 55 23:33:10 -7.26 -4.56 -537.999402 2 1 iter: 56 23:34:10 -7.61 -4.36 -537.999316 2 1 Converged after 56 iterations. Dipole moment: (-79.259276, -61.366143, -0.605764) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +433.459139 Potential: -597.612665 External: +0.000000 XC: -397.959409 Entropy (-ST): -1.749099 Local: +24.988169 -------------------------- Free energy: -538.873865 Extrapolated: -537.999316 Dipole-layer corrected work functions: 5.685984, 7.523820 eV Fermi level: -6.60490 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.70455 0.48692 0 340 -6.67746 0.44922 0 341 -6.59182 0.31156 0 342 -6.53167 0.21646 1 339 -6.68435 0.45919 1 340 -6.66391 0.42892 1 341 -6.61178 0.34480 1 342 -6.57118 0.27766 No gap Forces in eV/Ang: 0 O -0.00005 -0.00571 -0.31125 1 O 0.00292 -0.00472 0.45749 2 O -0.45173 0.00028 -0.65883 3 O 0.45563 0.00003 -0.66197 4 O 0.02282 -0.03875 -0.12551 5 O -0.05166 -0.01722 0.31288 6 O -0.02060 -0.00614 -0.02511 7 O 0.01476 -0.00475 -0.05233 8 O -0.35232 -0.24278 0.13130 9 O 0.11545 -0.13290 -0.37912 10 O -0.04757 0.01547 -0.06021 11 O 0.00038 0.00348 -0.01740 12 O -0.71671 -0.29338 -0.84700 13 O 0.83314 -0.14293 0.19224 14 O -0.00355 -0.01021 -0.34690 15 O 0.00230 0.00169 0.44680 16 O -0.44958 -0.00338 -0.66225 17 O 0.45051 -0.00573 -0.66226 18 O 0.02338 0.04699 -0.09644 19 O -0.04585 0.01644 0.35679 20 O -0.03898 -0.01588 -0.02616 21 O 0.04118 -0.00267 -0.02425 22 O -0.39539 -0.27124 -0.95153 23 O 0.10170 0.10756 -0.46752 24 O -0.01305 0.00319 -0.01793 25 O 0.01785 0.00404 -0.03782 26 O -0.55931 -0.30672 0.63674 27 O 0.60077 -1.03468 0.15674 28 O -0.54985 -0.90829 -0.21100 29 O 0.00162 0.02177 -0.36305 30 O -0.00857 0.00028 0.51422 31 O -0.45207 0.00323 -0.65768 32 O 0.45464 0.00473 -0.65845 33 O -0.01471 0.00230 0.07957 34 O -0.06333 0.02069 0.29882 35 O -0.03242 0.01955 -0.02340 36 O 0.03765 0.00644 -0.02074 37 O -0.08665 0.54951 -0.68986 38 O 0.08896 0.03052 -2.11469 39 O -0.08247 -0.02030 -0.00885 40 O 0.06689 -0.03757 -0.03257 41 O -0.03391 0.41824 -0.23430 42 O 0.92931 0.90907 0.34204 43 O -0.81948 0.78073 -0.06667 44 O 0.00541 0.00194 1.41917 45 O 0.00329 -0.00036 1.41545 46 O 0.00142 -0.00164 1.41048 47 Ru -0.00147 -0.00040 1.61272 48 Ru -0.01324 0.00724 -2.37253 49 Ru -0.00164 0.00875 0.32401 50 Ru 0.01726 0.02382 -0.33349 51 Ru -0.00041 0.03900 0.03578 52 Ru -0.00864 -0.00683 0.21837 53 Ru -0.95809 -1.23257 0.36635 54 Ru 1.12517 1.13822 -0.42281 55 Ru -0.00270 0.00029 1.62168 56 Ru -0.00279 0.01266 -2.36996 57 Ru 0.00169 0.00813 0.32020 58 Ru 0.01568 -0.01863 -0.32701 59 Ru -0.03266 -0.16099 0.11212 60 Ru -0.00590 0.13530 0.39523 61 Ru -0.94877 2.20381 0.79490 62 Ru -0.00175 0.00101 1.63046 63 Ru -0.00599 -0.01904 -2.37762 64 Ru 0.02892 -0.01186 0.32707 65 Ru 0.00435 -0.01743 -0.33991 66 Ru 0.05882 0.09537 0.01725 67 Ru -0.00472 -0.14014 0.34213 68 Ru 0.50064 -0.40827 0.55701 69 O -0.00059 0.09827 -0.31178 70 O 0.88181 0.77317 0.37025 71 O 0.72399 -0.74419 0.57036 72 O -1.03886 -0.56118 -1.93915 73 Ti 0.15591 -0.61584 2.04731 74 Ti 0.28646 -0.06415 1.61715 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192549 -0.000826 20.169985 ( 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 0.063212 0.030493 23.379615 ( 0.0000, 0.0000, 0.0000) 9 O 3.184203 0.030123 22.712825 ( 0.0000, 0.0000, 0.0000) 10 O 1.243600 1.554537 21.387315 ( 0.0000, 0.0000, 0.0000) 11 O 5.148376 1.554393 21.421541 ( 0.0000, 0.0000, 0.0000) 12 O 0.123083 0.005016 25.770540 ( 0.0000, 0.0000, 0.0000) 13 O 4.473337 1.552988 24.595151 ( 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 3.192527 3.109666 20.170559 ( 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 0.062813 3.070467 23.364089 ( 0.0000, 0.0000, 0.0000) 23 O 3.183725 3.078100 22.710628 ( 0.0000, 0.0000, 0.0000) 24 O 1.235937 4.663117 21.408756 ( 0.0000, 0.0000, 0.0000) 25 O 5.144765 4.650714 21.431650 ( 0.0000, 0.0000, 0.0000) 26 O 0.126786 3.094842 25.794692 ( 0.0000, 0.0000, 0.0000) 27 O 4.459564 4.625936 24.594383 ( 0.0000, 0.0000, 0.0000) 28 O 1.990519 4.669970 24.611525 ( 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 3.203954 6.217481 20.183150 ( 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 0.011061 6.225836 23.355145 ( 0.0000, 0.0000, 0.0000) 38 O 3.193896 6.217464 22.680358 ( 0.0000, 0.0000, 0.0000) 39 O 1.235023 7.771794 21.408867 ( 0.0000, 0.0000, 0.0000) 40 O 5.145372 7.783898 21.431702 ( 0.0000, 0.0000, 0.0000) 41 O 0.002653 6.222882 25.810852 ( 0.0000, 0.0000, 0.0000) 42 O 4.463453 7.806683 24.598835 ( 0.0000, 0.0000, 0.0000) 43 O 1.987324 7.762752 24.616358 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000183 0.005526 21.424215 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182226 1.554141 21.435724 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.229282 0.000421 24.765914 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.046928 1.571313 24.731167 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000565 3.101509 21.425193 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184456 4.669987 21.454631 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228620 3.123559 24.771698 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.010824 6.218925 21.415962 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184439 7.765016 21.453951 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.036045 7.755125 24.685148 ( 0.0000, 0.0000, 0.0000) 69 O 3.253462 6.211222 26.525819 ( 0.0000, 0.0000, 0.0000) 70 O 2.910092 2.834497 26.400063 ( 0.0000, 0.0000, 0.0000) 71 O 2.907349 0.275200 26.403208 ( 0.0000, 0.0000, 0.0000) 72 O 1.983533 1.574929 24.586837 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.208347 6.209041 24.858995 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.032950 4.672081 24.700666 ( 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 23:36:27 -1.43 +inf -539.552399 4 1 iter: 2 23:37:27 -1.42 -2.07 -618.814559 35 1 iter: 3 23:38:27 -1.73 -1.24 -539.070906 37 1 iter: 4 23:39:27 -2.48 -2.22 -538.620813 4 1 iter: 5 23:40:26 -2.80 -2.60 -538.567130 4 1 iter: 6 23:41:26 -3.30 -2.84 -538.553145 3 1 iter: 7 23:42:26 -3.75 -2.80 -538.547992 3 1 iter: 8 23:43:26 -3.52 -2.88 -538.527519 3 1 iter: 9 23:44:25 -3.80 -3.13 -538.527483 2 1 iter: 10 23:45:25 -4.03 -3.19 -538.528014 3 1 iter: 11 23:46:25 -4.18 -3.07 -538.539512 3 1 iter: 12 23:47:25 -4.24 -3.05 -538.524296 3 1 iter: 13 23:48:24 -4.65 -3.29 -538.525130 3 1 iter: 14 23:49:24 -4.94 -3.39 -538.523766 3 1 iter: 15 23:50:24 -5.14 -3.61 -538.523155 2 1 iter: 16 23:51:24 -5.27 -3.79 -538.523156 3 1 iter: 17 23:52:24 -5.61 -3.50 -538.523874 3 1 iter: 18 23:53:24 -5.67 -3.76 -538.522779 3 1 iter: 19 23:54:24 -5.81 -3.86 -538.523471 3 1 iter: 20 23:55:24 -5.82 -3.76 -538.523098 2 1 iter: 21 23:56:24 -5.67 -3.97 -538.523219 2 1 iter: 22 23:57:24 -6.04 -4.09 -538.522991 2 1 iter: 23 23:58:24 -5.96 -3.97 -538.523936 2 1 iter: 24 23:59:24 -6.24 -3.83 -538.523082 2 1 iter: 25 00:00:24 -6.35 -4.18 -538.523568 3 1 iter: 26 00:01:24 -6.49 -4.18 -538.523310 2 1 iter: 27 00:02:24 -6.50 -4.10 -538.523204 2 1 iter: 28 00:03:24 -6.20 -4.32 -538.523002 2 1 iter: 29 00:04:24 -6.78 -4.25 -538.523291 2 1 iter: 30 00:05:24 -6.92 -4.29 -538.523000 2 1 iter: 31 00:06:24 -7.07 -4.60 -538.523166 2 1 iter: 32 00:07:24 -7.46 -4.53 -538.523065 2 1 Converged after 32 iterations. Dipole moment: (-79.635390, -59.820892, -0.580439) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +434.041710 Potential: -598.260290 External: +0.000000 XC: -398.448967 Entropy (-ST): -1.725076 Local: +25.007019 -------------------------- Free energy: -539.385603 Extrapolated: -538.523065 Dipole-layer corrected work functions: 5.685222, 7.446222 eV Fermi level: -6.56572 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66829 0.49072 0 340 -6.63643 0.44650 0 341 -6.55925 0.32255 0 342 -6.49539 0.22071 1 339 -6.63999 0.45172 1 340 -6.62719 0.43267 1 341 -6.57298 0.34542 1 342 -6.53095 0.27596 No gap Forces in eV/Ang: 0 O -0.00078 -0.00596 -0.31114 1 O 0.00196 -0.00621 0.46591 2 O -0.45363 0.00024 -0.65758 3 O 0.45690 -0.00003 -0.66023 4 O 0.01961 -0.02464 -0.09824 5 O -0.04574 -0.00871 0.31750 6 O -0.01835 -0.00520 -0.03238 7 O 0.01261 -0.00435 -0.05821 8 O -0.27702 -0.21464 0.09437 9 O 0.07690 -0.14469 -0.26249 10 O -0.02824 -0.01034 -0.04183 11 O -0.01117 -0.02083 -0.02632 12 O -0.64542 -0.15736 -0.77445 13 O 0.29907 -0.02075 0.24524 14 O -0.00326 -0.00763 -0.34795 15 O 0.00166 0.00288 0.45564 16 O -0.45096 -0.00411 -0.66021 17 O 0.45189 -0.00631 -0.66046 18 O 0.01954 0.02730 -0.07110 19 O -0.04499 0.01173 0.36936 20 O -0.03833 -0.01521 -0.03008 21 O 0.03961 -0.00255 -0.02845 22 O -0.31591 -0.15055 -0.60706 23 O 0.06757 0.12780 -0.25737 24 O -0.02115 -0.00166 -0.01194 25 O 0.03265 0.00518 -0.03734 26 O -0.44658 0.01253 0.70124 27 O 0.43008 -0.71495 0.16123 28 O -0.47754 -0.61815 -0.16189 29 O 0.00150 0.01957 -0.36201 30 O -0.00876 0.00017 0.52222 31 O -0.45346 0.00416 -0.65572 32 O 0.45578 0.00515 -0.65655 33 O -0.02455 0.00066 0.06818 34 O -0.06065 0.01748 0.29998 35 O -0.03231 0.01778 -0.02644 36 O 0.03745 0.00544 -0.02466 37 O -0.07423 0.37548 -0.34965 38 O 0.06859 0.01982 -1.53432 39 O -0.06360 0.00685 -0.01449 40 O 0.07085 -0.00636 -0.04249 41 O 0.00524 0.09044 -0.02119 42 O 0.45345 0.57922 0.34898 43 O -0.40212 0.43061 -0.04952 44 O 0.00448 0.00194 1.42080 45 O 0.00277 0.00017 1.41705 46 O 0.00138 -0.00196 1.41159 47 Ru -0.00162 -0.00010 1.62151 48 Ru -0.01142 0.00697 -2.37596 49 Ru 0.00055 0.01290 0.33831 50 Ru 0.01829 0.02037 -0.33474 51 Ru -0.03938 0.00252 0.06515 52 Ru 0.02923 -0.01223 0.13221 53 Ru -0.48318 -0.58002 0.24055 54 Ru 0.53420 0.45132 -0.67268 55 Ru -0.00263 -0.00031 1.63039 56 Ru -0.00251 0.01428 -2.37099 57 Ru 0.00339 0.00617 0.33893 58 Ru 0.01582 -0.01885 -0.33184 59 Ru -0.05088 -0.09399 -0.04174 60 Ru 0.01850 -0.02338 0.13004 61 Ru -0.48251 0.88513 0.32887 62 Ru -0.00178 0.00138 1.63813 63 Ru -0.00495 -0.02080 -2.37775 64 Ru 0.02889 -0.01253 0.33933 65 Ru 0.00604 -0.01363 -0.34126 66 Ru 0.03109 0.06564 -0.05159 67 Ru 0.02140 0.03330 0.09929 68 Ru 0.21561 0.16070 0.13759 69 O -0.02826 0.06017 0.21382 70 O 0.70159 0.63106 0.41017 71 O 0.64579 -0.64830 0.45333 72 O -0.45164 -0.25693 -1.49597 73 Ti 0.21825 -0.22730 1.28660 74 Ti 0.14014 -0.03522 1.39630 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193032 -0.001460 20.167537 ( 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 0.056313 0.025227 23.381995 ( 0.0000, 0.0000, 0.0000) 9 O 3.186165 0.026654 22.706168 ( 0.0000, 0.0000, 0.0000) 10 O 1.242866 1.554355 21.386254 ( 0.0000, 0.0000, 0.0000) 11 O 5.148137 1.553953 21.420928 ( 0.0000, 0.0000, 0.0000) 12 O 0.107284 0.000852 25.751616 ( 0.0000, 0.0000, 0.0000) 13 O 4.481978 1.552164 24.600944 ( 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 3.193010 3.110378 20.168772 ( 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 0.054963 3.066508 23.348498 ( 0.0000, 0.0000, 0.0000) 23 O 3.185450 3.081137 22.703849 ( 0.0000, 0.0000, 0.0000) 24 O 1.235446 4.663089 21.408452 ( 0.0000, 0.0000, 0.0000) 25 O 5.145515 4.650836 21.430746 ( 0.0000, 0.0000, 0.0000) 26 O 0.115687 3.094304 25.811484 ( 0.0000, 0.0000, 0.0000) 27 O 4.470416 4.607800 24.598271 ( 0.0000, 0.0000, 0.0000) 28 O 1.978777 4.654254 24.607480 ( 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 3.203387 6.217501 20.184829 ( 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 0.009232 6.235376 23.345791 ( 0.0000, 0.0000, 0.0000) 38 O 3.195608 6.217972 22.641716 ( 0.0000, 0.0000, 0.0000) 39 O 1.233435 7.771888 21.408532 ( 0.0000, 0.0000, 0.0000) 40 O 5.147075 7.783661 21.430701 ( 0.0000, 0.0000, 0.0000) 41 O 0.002677 6.225933 25.809778 ( 0.0000, 0.0000, 0.0000) 42 O 4.475675 7.821563 24.607258 ( 0.0000, 0.0000, 0.0000) 43 O 1.976498 7.774090 24.615115 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001033 0.005683 21.425714 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182834 1.553860 21.439149 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216344 -0.015328 24.772064 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.061406 1.584039 24.715554 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001748 3.099059 21.424589 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184839 4.669840 21.458476 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215721 3.148443 24.780881 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009998 6.220591 21.414896 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184888 7.765365 21.456993 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.042012 7.757513 24.689581 ( 0.0000, 0.0000, 0.0000) 69 O 3.252852 6.212778 26.529607 ( 0.0000, 0.0000, 0.0000) 70 O 2.927537 2.850135 26.409879 ( 0.0000, 0.0000, 0.0000) 71 O 2.923176 0.259266 26.414481 ( 0.0000, 0.0000, 0.0000) 72 O 1.971062 1.567913 24.549485 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.213462 6.202520 24.892120 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.036725 4.671153 24.735022 ( 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 00:09:40 -1.39 +inf -539.864280 4 1 iter: 2 00:10:40 -1.51 -2.09 -605.029597 3 1 iter: 3 00:11:41 -1.80 -1.30 -539.330482 36 1 iter: 4 00:12:40 -2.56 -2.29 -539.005704 4 1 iter: 5 00:13:40 -2.87 -2.56 -538.951426 4 1 iter: 6 00:14:40 -3.32 -2.76 -538.934878 3 1 iter: 7 00:15:40 -3.68 -2.74 -538.921418 3 1 iter: 8 00:16:40 -3.62 -2.85 -538.901638 3 1 iter: 9 00:17:40 -3.87 -3.11 -538.899521 3 1 iter: 10 00:18:40 -4.05 -3.14 -538.897236 3 1 iter: 11 00:19:40 -4.06 -3.19 -538.904879 3 1 iter: 12 00:20:40 -4.18 -3.18 -538.893519 3 1 iter: 13 00:21:40 -4.57 -3.39 -538.897118 3 1 iter: 14 00:22:40 -4.91 -3.35 -538.897609 3 1 iter: 15 00:23:40 -5.30 -3.38 -538.894946 2 1 iter: 16 00:24:40 -5.46 -3.47 -538.894883 2 1 iter: 17 00:25:40 -5.41 -3.78 -538.895077 2 1 iter: 18 00:26:40 -5.44 -3.82 -538.894364 3 1 iter: 19 00:27:40 -5.65 -3.75 -538.895944 3 1 iter: 20 00:28:40 -5.65 -3.80 -538.895420 3 1 iter: 21 00:29:40 -5.72 -3.73 -538.894754 2 1 iter: 22 00:30:40 -5.89 -3.80 -538.895045 2 1 iter: 23 00:31:40 -6.05 -4.12 -538.895069 2 1 iter: 24 00:32:40 -6.31 -4.25 -538.894830 2 1 iter: 25 00:33:40 -6.33 -4.29 -538.895688 3 1 iter: 26 00:34:40 -6.56 -4.03 -538.895111 2 1 iter: 27 00:35:40 -6.81 -4.11 -538.894945 2 1 iter: 28 00:36:40 -6.76 -4.17 -538.895060 2 1 iter: 29 00:37:40 -6.74 -4.40 -538.895027 2 1 iter: 30 00:38:40 -6.70 -4.46 -538.894856 2 1 iter: 31 00:39:40 -6.90 -4.48 -538.895077 2 1 iter: 32 00:40:40 -6.94 -4.54 -538.894753 2 1 iter: 33 00:41:40 -7.07 -4.54 -538.894794 2 1 iter: 34 00:42:40 -7.24 -4.19 -538.894834 2 1 iter: 35 00:43:40 -7.54 -4.58 -538.894838 2 1 Converged after 35 iterations. Dipole moment: (-79.392548, -58.168577, -0.557319) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +435.513155 Potential: -599.531541 External: +0.000000 XC: -399.021947 Entropy (-ST): -1.703306 Local: +24.997148 -------------------------- Free energy: -539.746491 Extrapolated: -538.894838 Dipole-layer corrected work functions: 5.686160, 7.377018 eV Fermi level: -6.53159 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.63484 0.49160 0 340 -6.59837 0.44067 0 341 -6.53786 0.34378 0 342 -6.46470 0.22584 1 339 -6.60041 0.44371 1 340 -6.59323 0.43294 1 341 -6.53844 0.34475 1 342 -6.49477 0.27266 Gap: 0.039 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00155 -0.00674 -0.31115 1 O 0.00108 -0.00823 0.47298 2 O -0.45484 0.00029 -0.65846 3 O 0.45759 0.00008 -0.66067 4 O 0.02006 -0.00667 -0.08041 5 O -0.04229 -0.00004 0.32499 6 O -0.01556 -0.00368 -0.04086 7 O 0.01025 -0.00331 -0.06467 8 O -0.19610 -0.18016 0.00721 9 O 0.05926 -0.14088 -0.10757 10 O -0.00594 -0.03814 -0.02409 11 O -0.03027 -0.04728 -0.03750 12 O -0.45114 0.02597 -0.53703 13 O -0.03848 0.04761 0.20761 14 O -0.00291 -0.00809 -0.35021 15 O 0.00114 0.00436 0.46341 16 O -0.45150 -0.00472 -0.65981 17 O 0.45241 -0.00668 -0.66037 18 O 0.01866 0.00347 -0.06123 19 O -0.04486 -0.00068 0.36438 20 O -0.03888 -0.01299 -0.03321 21 O 0.03932 -0.00153 -0.03223 22 O -0.22602 -0.13533 -0.21817 23 O 0.05211 0.12193 -0.04759 24 O -0.04014 -0.00820 -0.01741 25 O 0.05323 0.00656 -0.05284 26 O -0.34681 0.09267 0.53322 27 O 0.18338 -0.30391 0.14931 28 O -0.30891 -0.22792 -0.14785 29 O 0.00107 0.01939 -0.36146 30 O -0.00842 0.00012 0.52825 31 O -0.45449 0.00486 -0.65535 32 O 0.45644 0.00536 -0.65641 33 O -0.03139 -0.00092 0.01309 34 O -0.05705 0.01558 0.28867 35 O -0.03448 0.01399 -0.02869 36 O 0.03931 0.00301 -0.02813 37 O -0.02540 0.31234 -0.14001 38 O 0.05440 0.01151 -0.87507 39 O -0.04345 0.03764 -0.02547 40 O 0.06654 0.02119 -0.06221 41 O 0.04298 -0.07829 0.14030 42 O -0.01774 0.18301 0.33058 43 O 0.02362 0.07823 -0.04696 44 O 0.00348 0.00184 1.42170 45 O 0.00231 0.00048 1.41790 46 O 0.00156 -0.00198 1.40935 47 Ru -0.00193 -0.00015 1.62379 48 Ru -0.00938 0.00643 -2.38626 49 Ru 0.00185 0.01956 0.33951 50 Ru 0.02036 0.01468 -0.34127 51 Ru -0.04948 -0.02574 0.02450 52 Ru 0.04653 -0.00896 0.02762 53 Ru -0.02505 0.04432 0.13228 54 Ru -0.10159 0.15580 -0.67377 55 Ru -0.00260 -0.00092 1.63315 56 Ru -0.00242 0.01848 -2.37598 57 Ru 0.00404 0.00233 0.34649 58 Ru 0.01572 -0.01497 -0.34594 59 Ru -0.04616 0.00056 -0.14429 60 Ru 0.03237 -0.17876 -0.14807 61 Ru -0.03000 -0.17732 0.07829 62 Ru -0.00184 0.00220 1.63899 63 Ru -0.00392 -0.02476 -2.38233 64 Ru 0.02700 -0.01334 0.34880 65 Ru 0.00876 -0.00871 -0.34599 66 Ru 0.01295 0.01382 -0.03225 67 Ru 0.03654 0.19661 -0.16090 68 Ru -0.08497 0.37530 -0.22954 69 O -0.02507 0.02713 0.81693 70 O 0.51938 0.48683 0.34342 71 O 0.51273 -0.53694 0.38363 72 O -0.00635 -0.08802 -0.99422 73 Ti 0.22600 -0.03116 0.32833 74 Ti 0.02928 -0.00490 1.24147 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO 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 3.193643 -0.001914 20.164812 ( 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 0.049230 0.019325 23.383304 ( 0.0000, 0.0000, 0.0000) 9 O 3.188303 0.022435 22.700772 ( 0.0000, 0.0000, 0.0000) 10 O 1.242365 1.553620 21.385261 ( 0.0000, 0.0000, 0.0000) 11 O 5.147482 1.552923 21.419960 ( 0.0000, 0.0000, 0.0000) 12 O 0.091352 -0.000922 25.732640 ( 0.0000, 0.0000, 0.0000) 13 O 4.486777 1.552326 24.607345 ( 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 3.193596 3.110823 20.166717 ( 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 0.046867 3.061749 23.336282 ( 0.0000, 0.0000, 0.0000) 23 O 3.187330 3.084772 22.699257 ( 0.0000, 0.0000, 0.0000) 24 O 1.234479 4.662934 21.407961 ( 0.0000, 0.0000, 0.0000) 25 O 5.146829 4.651013 21.429322 ( 0.0000, 0.0000, 0.0000) 26 O 0.103712 3.094823 25.829001 ( 0.0000, 0.0000, 0.0000) 27 O 4.479305 4.592883 24.602862 ( 0.0000, 0.0000, 0.0000) 28 O 1.967385 4.641971 24.602674 ( 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 3.202560 6.217498 20.185859 ( 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 0.007894 6.246197 23.337851 ( 0.0000, 0.0000, 0.0000) 38 O 3.197483 6.218453 22.605852 ( 0.0000, 0.0000, 0.0000) 39 O 1.231832 7.772571 21.407909 ( 0.0000, 0.0000, 0.0000) 40 O 5.149101 7.783866 21.429087 ( 0.0000, 0.0000, 0.0000) 41 O 0.003393 6.226827 25.811329 ( 0.0000, 0.0000, 0.0000) 42 O 4.482264 7.832736 24.617350 ( 0.0000, 0.0000, 0.0000) 43 O 1.970828 7.781740 24.613602 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002239 0.005372 21.426753 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183879 1.553580 21.441473 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208613 -0.023531 24.777745 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.067739 1.594899 24.696437 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003104 3.097773 21.422028 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185556 4.666828 21.458163 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207939 3.160262 24.787959 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009294 6.221690 21.414025 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185708 7.768763 21.456006 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.043921 7.763984 24.688452 ( 0.0000, 0.0000, 0.0000) 69 O 3.252187 6.214113 26.545390 ( 0.0000, 0.0000, 0.0000) 70 O 2.945870 2.866918 26.420727 ( 0.0000, 0.0000, 0.0000) 71 O 2.940335 0.241532 26.427260 ( 0.0000, 0.0000, 0.0000) 72 O 1.963534 1.562127 24.512327 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.219890 6.197779 24.915548 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.039431 4.670555 24.774926 ( 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 00:45:54 -1.54 +inf -539.780714 4 1 iter: 2 00:46:54 -1.79 -2.18 -576.928364 4 1 iter: 3 00:47:54 -2.03 -1.38 -539.670466 4 1 iter: 4 00:48:54 -2.70 -2.27 -539.262422 4 1 iter: 5 00:49:54 -3.10 -2.48 -539.159749 4 1 iter: 6 00:50:54 -3.48 -2.79 -539.171268 3 1 iter: 7 00:51:54 -3.89 -2.69 -539.127221 3 1 iter: 8 00:52:54 -3.84 -2.98 -539.111638 3 1 iter: 9 00:53:54 -4.01 -3.14 -539.109440 3 1 iter: 10 00:54:54 -4.23 -3.22 -539.110871 2 1 iter: 11 00:55:54 -4.15 -3.25 -539.110997 3 1 iter: 12 00:56:54 -4.29 -3.04 -539.106647 3 1 iter: 13 00:57:54 -4.72 -3.59 -539.107080 3 1 iter: 14 00:58:54 -5.26 -3.50 -539.106389 3 1 iter: 15 00:59:54 -5.53 -3.61 -539.105820 3 1 iter: 16 01:00:54 -5.47 -3.59 -539.106490 2 1 iter: 17 01:01:54 -5.57 -3.89 -539.106171 2 1 iter: 18 01:02:54 -5.78 -3.96 -539.106766 3 1 iter: 19 01:03:54 -5.71 -3.99 -539.106607 3 1 iter: 20 01:04:54 -6.02 -3.85 -539.106523 3 1 iter: 21 01:05:54 -6.02 -4.17 -539.105858 2 1 iter: 22 01:06:54 -6.09 -3.84 -539.106843 2 1 iter: 23 01:07:54 -6.60 -4.05 -539.106477 2 1 iter: 24 01:08:53 -6.69 -4.34 -539.106611 2 1 iter: 25 01:09:53 -6.52 -4.24 -539.106300 2 1 iter: 26 01:10:53 -6.72 -4.57 -539.106535 2 1 iter: 27 01:11:53 -6.91 -4.54 -539.106246 2 1 iter: 28 01:12:53 -7.53 -4.74 -539.106444 2 1 Converged after 28 iterations. Dipole moment: (-78.454128, -57.027545, -0.548063) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +436.027421 Potential: -600.013885 External: +0.000000 XC: -399.268160 Entropy (-ST): -1.685991 Local: +24.991176 -------------------------- Free energy: -539.949440 Extrapolated: -539.106444 Dipole-layer corrected work functions: 5.685148, 7.347923 eV Fermi level: -6.51654 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.62056 0.49259 0 340 -6.57909 0.43432 0 341 -6.53238 0.35969 0 342 -6.45289 0.23069 1 339 -6.58387 0.44150 1 340 -6.57554 0.42891 1 341 -6.52339 0.34475 1 342 -6.47752 0.26913 Gap: 0.041 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00175 -0.00669 -0.30886 1 O 0.00058 -0.00938 0.47751 2 O -0.45485 0.00047 -0.65903 3 O 0.45709 0.00033 -0.66100 4 O 0.02292 0.01010 -0.06707 5 O -0.04196 0.00639 0.32502 6 O -0.01120 -0.00216 -0.04636 7 O 0.00670 -0.00205 -0.06808 8 O -0.15308 -0.11585 -0.10246 9 O 0.06390 -0.13560 0.01294 10 O 0.01474 -0.05405 -0.00378 11 O -0.04344 -0.06450 -0.04031 12 O -0.21073 0.20329 -0.35704 13 O -0.25229 0.09832 0.16305 14 O -0.00257 -0.01085 -0.35159 15 O 0.00076 0.00514 0.46893 16 O -0.45055 -0.00520 -0.65899 17 O 0.45141 -0.00687 -0.65977 18 O 0.02042 -0.01624 -0.05818 19 O -0.04503 -0.01569 0.34398 20 O -0.03841 -0.00984 -0.03384 21 O 0.03843 0.00020 -0.03367 22 O -0.17010 -0.10553 0.00394 23 O 0.05192 0.10866 0.07143 24 O -0.04205 -0.01191 -0.02499 25 O 0.05668 0.01284 -0.06951 26 O -0.24076 0.09814 0.41951 27 O -0.03485 -0.03972 0.13426 28 O -0.08097 0.15759 -0.11248 29 O 0.00052 0.02007 -0.35965 30 O -0.00772 -0.00020 0.53171 31 O -0.45425 0.00527 -0.65456 32 O 0.45598 0.00539 -0.65583 33 O -0.03119 -0.00315 -0.04561 34 O -0.05308 0.01515 0.27308 35 O -0.03617 0.00932 -0.02900 36 O 0.04054 -0.00011 -0.02982 37 O -0.00410 0.23215 0.05768 38 O 0.04055 0.00369 -0.28856 39 O -0.01901 0.05717 -0.03438 40 O 0.04644 0.03069 -0.07715 41 O 0.05808 -0.08821 0.26913 42 O -0.32791 -0.09829 0.31934 43 O 0.27083 -0.16825 -0.01858 44 O 0.00273 0.00232 1.43096 45 O 0.00197 0.00002 1.42689 46 O 0.00179 -0.00191 1.41328 47 Ru -0.00218 0.00003 1.62549 48 Ru -0.00755 0.00626 -2.38605 49 Ru 0.00252 0.02818 0.32218 50 Ru 0.02181 0.00797 -0.34874 51 Ru -0.03414 -0.02998 -0.02743 52 Ru 0.04131 0.00046 -0.04583 53 Ru 0.21813 0.40741 0.12933 54 Ru -0.52415 0.01741 -0.52057 55 Ru -0.00258 -0.00167 1.63587 56 Ru -0.00244 0.02341 -2.36957 57 Ru 0.00425 -0.00424 0.33525 58 Ru 0.01501 -0.00612 -0.36151 59 Ru -0.02706 0.05539 -0.17066 60 Ru 0.03682 -0.25417 -0.32325 61 Ru 0.21754 -0.76091 -0.02893 62 Ru -0.00184 0.00293 1.63928 63 Ru -0.00339 -0.02960 -2.37590 64 Ru 0.02413 -0.01361 0.34995 65 Ru 0.01063 -0.00621 -0.34938 66 Ru 0.00536 -0.02066 0.02267 67 Ru 0.04180 0.26790 -0.32901 68 Ru -0.25169 0.34504 -0.44447 69 O -0.02601 0.00230 0.84775 70 O 0.40210 0.35308 0.24388 71 O 0.43908 -0.40740 0.21832 72 O 0.37565 0.04885 -0.56808 73 Ti 0.18842 0.04059 0.05729 74 Ti -0.03568 -0.00748 0.89444 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO 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 3.194423 -0.002082 20.161893 ( 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 0.041883 0.013698 23.382499 ( 0.0000, 0.0000, 0.0000) 9 O 3.190886 0.017570 22.697102 ( 0.0000, 0.0000, 0.0000) 10 O 1.242226 1.552381 21.384525 ( 0.0000, 0.0000, 0.0000) 11 O 5.146410 1.551312 21.418739 ( 0.0000, 0.0000, 0.0000) 12 O 0.077705 0.000862 25.714303 ( 0.0000, 0.0000, 0.0000) 13 O 4.487576 1.553646 24.613929 ( 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 3.194322 3.110911 20.164368 ( 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 0.038598 3.056731 23.327041 ( 0.0000, 0.0000, 0.0000) 23 O 3.189517 3.088784 22.696610 ( 0.0000, 0.0000, 0.0000) 24 O 1.233259 4.662664 21.407219 ( 0.0000, 0.0000, 0.0000) 25 O 5.148491 4.651349 21.427278 ( 0.0000, 0.0000, 0.0000) 26 O 0.091869 3.095662 25.847051 ( 0.0000, 0.0000, 0.0000) 27 O 4.484979 4.581337 24.607957 ( 0.0000, 0.0000, 0.0000) 28 O 1.958793 4.635885 24.597720 ( 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 3.201576 6.217446 20.185798 ( 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 0.006841 6.257280 23.332778 ( 0.0000, 0.0000, 0.0000) 38 O 3.199395 6.218851 22.576440 ( 0.0000, 0.0000, 0.0000) 39 O 1.230463 7.773825 21.406974 ( 0.0000, 0.0000, 0.0000) 40 O 5.151087 7.784351 21.426845 ( 0.0000, 0.0000, 0.0000) 41 O 0.004612 6.227373 25.816019 ( 0.0000, 0.0000, 0.0000) 42 O 4.482968 7.839560 24.628999 ( 0.0000, 0.0000, 0.0000) 43 O 1.969878 7.785192 24.612378 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003376 0.004866 21.426860 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185042 1.553443 21.442552 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205212 -0.024789 24.784176 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.065581 1.604461 24.676935 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004314 3.097533 21.418286 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186515 4.661470 21.453772 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204554 3.160590 24.793730 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.008647 6.222197 21.414136 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186809 7.774510 21.450993 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.042274 7.771397 24.682144 ( 0.0000, 0.0000, 0.0000) 69 O 3.251396 6.215133 26.565873 ( 0.0000, 0.0000, 0.0000) 70 O 2.964827 2.883798 26.431413 ( 0.0000, 0.0000, 0.0000) 71 O 2.958857 0.223384 26.438953 ( 0.0000, 0.0000, 0.0000) 72 O 1.963059 1.558314 24.477900 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.226743 6.193960 24.935871 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.041126 4.669860 24.814884 ( 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 01:15:07 -1.59 +inf -540.618739 3 1 iter: 2 01:16:07 -1.25 -2.02 -656.518640 36 1 iter: 3 01:17:07 -1.68 -1.11 -548.640942 36 1 iter: 4 01:18:07 -1.63 -1.66 -539.993059 3 1 iter: 5 01:19:07 -2.39 -2.15 -539.558502 4 1 iter: 6 01:20:06 -3.02 -2.36 -539.385956 4 1 iter: 7 01:21:06 -3.05 -2.63 -539.279716 3 1 iter: 8 01:22:06 -3.42 -2.94 -539.273269 3 1 iter: 9 01:23:05 -3.54 -2.95 -539.286078 3 1 iter: 10 01:24:05 -3.77 -2.81 -539.259102 3 1 iter: 11 01:25:05 -4.03 -3.13 -539.259070 3 1 iter: 12 01:26:04 -4.12 -3.09 -539.262410 3 1 iter: 13 01:27:04 -4.21 -3.11 -539.250741 3 1 iter: 14 01:28:04 -4.30 -3.39 -539.250146 3 1 iter: 15 01:29:04 -4.69 -3.55 -539.254276 2 1 iter: 16 01:30:03 -4.74 -3.32 -539.249588 2 1 iter: 17 01:31:03 -4.87 -3.54 -539.249055 3 1 iter: 18 01:32:03 -5.30 -3.48 -539.250054 3 1 iter: 19 01:33:02 -5.47 -3.64 -539.249047 3 1 iter: 20 01:34:02 -5.60 -3.63 -539.249317 2 1 iter: 21 01:35:02 -5.20 -3.62 -539.266973 3 1 iter: 22 01:36:02 -5.23 -3.03 -539.249371 3 1 iter: 23 01:37:02 -5.62 -3.90 -539.249318 2 1 iter: 24 01:38:01 -5.56 -4.00 -539.250939 3 1 iter: 25 01:39:01 -5.90 -3.94 -539.250003 3 1 iter: 26 01:40:01 -6.09 -4.29 -539.250197 2 1 iter: 27 01:41:01 -6.40 -4.26 -539.250198 2 1 iter: 28 01:42:01 -6.60 -4.21 -539.249753 2 1 iter: 29 01:43:00 -6.65 -4.11 -539.249998 2 1 iter: 30 01:44:00 -7.19 -4.57 -539.250029 2 1 iter: 31 01:45:00 -7.12 -4.56 -539.249808 2 1 iter: 32 01:46:00 -7.45 -4.83 -539.249947 2 1 Converged after 32 iterations. Dipole moment: (-76.944666, -56.528781, -0.546237) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +435.868817 Potential: -599.958896 External: +0.000000 XC: -399.312071 Entropy (-ST): -1.671799 Local: +24.988103 -------------------------- Free energy: -540.085846 Extrapolated: -539.249947 Dipole-layer corrected work functions: 5.686059, 7.343295 eV Fermi level: -6.51468 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.62225 0.49713 0 340 -6.57051 0.42404 0 341 -6.53760 0.37137 0 342 -6.45268 0.23319 1 339 -6.58361 0.44388 1 340 -6.57014 0.42347 1 341 -6.52008 0.34234 1 342 -6.47299 0.26485 Gap: 0.041 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00174 -0.00694 -0.30753 1 O 0.00029 -0.00986 0.47950 2 O -0.45571 0.00074 -0.66069 3 O 0.45733 0.00062 -0.66247 4 O 0.02364 0.02250 -0.06279 5 O -0.04179 0.01104 0.31269 6 O -0.00562 -0.00087 -0.05159 7 O 0.00205 -0.00094 -0.07037 8 O -0.12704 -0.04983 -0.20196 9 O 0.08370 -0.13961 0.04490 10 O 0.03301 -0.05654 0.00064 11 O -0.05371 -0.07010 -0.05103 12 O -0.08273 0.31092 -0.26534 13 O -0.38317 0.13532 0.13393 14 O -0.00237 -0.01342 -0.35445 15 O 0.00047 0.00532 0.47219 16 O -0.45041 -0.00555 -0.65950 17 O 0.45121 -0.00698 -0.66035 18 O 0.02155 -0.02918 -0.06497 19 O -0.04427 -0.03131 0.31667 20 O -0.03707 -0.00629 -0.03379 21 O 0.03694 0.00195 -0.03412 22 O -0.12991 -0.08694 0.12318 23 O 0.06171 0.09687 0.09196 24 O -0.03720 -0.01755 -0.03014 25 O 0.05430 0.01714 -0.08324 26 O -0.15369 -0.02025 0.22471 27 O -0.19506 0.12368 0.07936 28 O 0.09827 0.27803 -0.10076 29 O 0.00004 0.02074 -0.35996 30 O -0.00680 -0.00048 0.53061 31 O -0.45494 0.00548 -0.65496 32 O 0.45661 0.00544 -0.65635 33 O -0.02671 -0.00416 -0.13146 34 O -0.04896 0.01642 0.26034 35 O -0.03704 0.00449 -0.02928 36 O 0.04088 -0.00293 -0.03086 37 O 0.00373 0.16648 0.17036 38 O 0.03850 0.00264 0.04075 39 O 0.00275 0.06967 -0.04904 40 O 0.02203 0.03132 -0.09826 41 O 0.05951 -0.02277 0.32372 42 O -0.46306 -0.25528 0.32699 43 O 0.37661 -0.29356 0.02093 44 O 0.00219 0.00316 1.43238 45 O 0.00160 -0.00095 1.42782 46 O 0.00197 -0.00169 1.40870 47 Ru -0.00226 0.00020 1.62586 48 Ru -0.00579 0.00646 -2.39554 49 Ru 0.00272 0.03718 0.28379 50 Ru 0.02214 0.00197 -0.36082 51 Ru -0.01085 -0.02204 -0.08632 52 Ru 0.02299 0.00457 -0.07420 53 Ru 0.28255 0.50575 0.08041 54 Ru -0.61832 -0.05645 -0.32451 55 Ru -0.00254 -0.00238 1.63770 56 Ru -0.00236 0.02884 -2.37284 57 Ru 0.00428 -0.01243 0.30139 58 Ru 0.01384 0.00601 -0.37787 59 Ru -0.00476 0.07868 -0.14520 60 Ru 0.03483 -0.20027 -0.34776 61 Ru 0.29376 -0.93592 -0.10222 62 Ru -0.00169 0.00355 1.63885 63 Ru -0.00314 -0.03520 -2.37941 64 Ru 0.02055 -0.01327 0.33797 65 Ru 0.01114 -0.00759 -0.35528 66 Ru 0.00397 -0.03837 0.08109 67 Ru 0.04022 0.20544 -0.35030 68 Ru -0.26992 0.20608 -0.50409 69 O -0.05539 0.00274 0.65025 70 O 0.29379 0.25673 0.20906 71 O 0.34072 -0.28588 0.17986 72 O 0.48652 0.07930 -0.23374 73 Ti 0.15370 0.03466 0.07134 74 Ti -0.16823 -0.01193 0.64563 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO 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 3.195342 -0.001954 20.158696 ( 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 0.034224 0.008721 23.379207 ( 0.0000, 0.0000, 0.0000) 9 O 3.194196 0.011909 22.694158 ( 0.0000, 0.0000, 0.0000) 10 O 1.242521 1.550800 21.383857 ( 0.0000, 0.0000, 0.0000) 11 O 5.144902 1.549243 21.417097 ( 0.0000, 0.0000, 0.0000) 12 O 0.065469 0.005848 25.695909 ( 0.0000, 0.0000, 0.0000) 13 O 4.484550 1.556189 24.620787 ( 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 3.195181 3.110658 20.161572 ( 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 0.030200 3.051464 23.320173 ( 0.0000, 0.0000, 0.0000) 23 O 3.192176 3.093141 22.694774 ( 0.0000, 0.0000, 0.0000) 24 O 1.231899 4.662221 21.406238 ( 0.0000, 0.0000, 0.0000) 25 O 5.150416 4.651837 21.424590 ( 0.0000, 0.0000, 0.0000) 26 O 0.080409 3.094692 25.863530 ( 0.0000, 0.0000, 0.0000) 27 O 4.487332 4.572796 24.612720 ( 0.0000, 0.0000, 0.0000) 28 O 1.953267 4.633080 24.592380 ( 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 3.200509 6.217358 20.183829 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.005937 6.268386 23.330157 ( 0.0000, 0.0000, 0.0000) 38 O 3.201485 6.219247 22.551924 ( 0.0000, 0.0000, 0.0000) 39 O 1.229412 7.775630 21.405573 ( 0.0000, 0.0000, 0.0000) 40 O 5.152850 7.785015 21.423780 ( 0.0000, 0.0000, 0.0000) 41 O 0.006175 6.228740 25.823207 ( 0.0000, 0.0000, 0.0000) 42 O 4.479254 7.842767 24.642494 ( 0.0000, 0.0000, 0.0000) 43 O 1.972470 7.785288 24.611805 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.004239 0.004350 21.425660 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186071 1.553393 21.442817 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204277 -0.021890 24.790374 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.058674 1.612826 24.658493 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.005233 3.098061 21.414120 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187633 4.655747 21.447121 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203857 3.153428 24.798005 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.007996 6.222238 21.415526 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188102 7.780531 21.443752 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.038869 7.777887 24.672272 ( 0.0000, 0.0000, 0.0000) 69 O 3.249921 6.216168 26.587227 ( 0.0000, 0.0000, 0.0000) 70 O 2.983851 2.900706 26.442678 ( 0.0000, 0.0000, 0.0000) 71 O 2.977824 0.205394 26.451065 ( 0.0000, 0.0000, 0.0000) 72 O 1.966758 1.555327 24.446913 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.233919 6.190197 24.956579 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.040109 4.669042 24.854863 ( 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 01:48:15 -1.60 +inf -540.004394 3 1 iter: 2 01:49:15 -1.63 -2.20 -584.383276 4 1 iter: 3 01:50:15 -2.07 -1.30 -542.584016 3 1 iter: 4 01:51:14 -2.02 -1.91 -540.291634 3 1 iter: 5 01:52:14 -2.86 -2.11 -539.515047 4 1 iter: 6 01:53:14 -3.66 -2.50 -539.420328 3 1 iter: 7 01:54:14 -3.76 -2.86 -539.392631 3 1 iter: 8 01:55:14 -3.93 -2.96 -539.395806 3 1 iter: 9 01:56:13 -3.90 -2.91 -539.378592 3 1 iter: 10 01:57:13 -4.13 -3.14 -539.374588 2 1 iter: 11 01:58:13 -4.36 -3.15 -539.375916 3 1 iter: 12 01:59:13 -4.43 -3.13 -539.370249 3 1 iter: 13 02:00:13 -4.34 -3.39 -539.372973 3 1 iter: 14 02:01:13 -4.71 -3.03 -539.369782 3 1 iter: 15 02:02:13 -4.92 -3.41 -539.366800 3 1 iter: 16 02:03:13 -4.98 -3.54 -539.366180 3 1 iter: 17 02:04:14 -5.26 -3.69 -539.366145 2 1 iter: 18 02:05:14 -5.67 -3.61 -539.366590 3 1 iter: 19 02:06:14 -5.76 -3.64 -539.366354 3 1 iter: 20 02:07:14 -5.16 -3.82 -539.369628 3 1 iter: 21 02:08:13 -5.65 -3.59 -539.366712 3 1 iter: 22 02:09:13 -6.13 -4.01 -539.367393 2 1 iter: 23 02:10:13 -6.30 -4.11 -539.367234 2 1 iter: 24 02:11:13 -6.54 -4.37 -539.367432 2 1 iter: 25 02:12:13 -6.98 -4.31 -539.367123 2 1 iter: 26 02:13:13 -7.30 -4.58 -539.367147 2 1 iter: 27 02:14:13 -6.72 -4.63 -539.366787 2 1 iter: 28 02:15:13 -7.30 -4.29 -539.367059 2 1 iter: 29 02:16:13 -7.74 -4.65 -539.367001 2 1 Converged after 29 iterations. Dipole moment: (-75.028289, -56.472144, -0.549565) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +435.139325 Potential: -599.413062 External: +0.000000 XC: -399.249782 Entropy (-ST): -1.658320 Local: +24.985677 -------------------------- Free energy: -540.196161 Extrapolated: -539.367001 Dipole-layer corrected work functions: 5.686214, 7.353546 eV Fermi level: -6.51988 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.63321 0.50430 0 340 -6.56855 0.41289 0 341 -6.54545 0.37571 0 342 -6.45897 0.23485 1 339 -6.59455 0.45231 1 340 -6.57022 0.41550 1 341 -6.52372 0.33973 1 342 -6.47547 0.26051 Gap: 0.042 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00151 -0.00768 -0.30357 1 O -0.00002 -0.01043 0.47865 2 O -0.45641 0.00084 -0.66174 3 O 0.45737 0.00074 -0.66344 4 O 0.01991 0.03796 -0.05138 5 O -0.04114 0.01491 0.28656 6 O 0.00055 -0.00009 -0.05600 7 O -0.00305 -0.00030 -0.07141 8 O -0.08409 0.04671 -0.27889 9 O 0.09681 -0.13702 0.04408 10 O 0.04404 -0.04464 0.00604 11 O -0.05172 -0.06006 -0.05562 12 O 0.02083 0.36229 -0.11225 13 O -0.43167 0.14049 0.09503 14 O -0.00221 -0.01510 -0.35492 15 O 0.00013 0.00545 0.47279 16 O -0.45012 -0.00564 -0.65951 17 O 0.45083 -0.00685 -0.66045 18 O 0.01994 -0.04322 -0.05949 19 O -0.04262 -0.04616 0.28154 20 O -0.03537 -0.00319 -0.03331 21 O 0.03511 0.00323 -0.03401 22 O -0.12109 -0.03846 0.17462 23 O 0.06990 0.08387 0.07146 24 O -0.01594 -0.01806 -0.02882 25 O 0.03857 0.02662 -0.08714 26 O -0.10173 -0.14200 0.12660 27 O -0.24228 0.24125 0.05952 28 O 0.22772 0.29430 -0.04389 29 O -0.00037 0.02143 -0.35842 30 O -0.00583 -0.00042 0.52621 31 O -0.45545 0.00556 -0.65479 32 O 0.45716 0.00545 -0.65625 33 O -0.01756 -0.00401 -0.18287 34 O -0.04447 0.01895 0.25512 35 O -0.03749 0.00053 -0.02935 36 O 0.04073 -0.00486 -0.03134 37 O -0.01187 0.15682 0.23250 38 O 0.00715 0.00287 0.29239 39 O 0.02868 0.06397 -0.05387 40 O -0.00264 0.01704 -0.10857 41 O 0.04999 0.10107 0.35932 42 O -0.46127 -0.33901 0.20656 43 O 0.36962 -0.31191 0.04707 44 O 0.00178 0.00384 1.43402 45 O 0.00127 -0.00207 1.42888 46 O 0.00204 -0.00114 1.40410 47 Ru -0.00221 -0.00009 1.62814 48 Ru -0.00412 0.00666 -2.40160 49 Ru 0.00345 0.04732 0.23660 50 Ru 0.02107 -0.00304 -0.37309 51 Ru 0.00760 -0.00631 -0.13241 52 Ru 0.00624 0.00321 -0.07554 53 Ru 0.23744 0.43679 0.09997 54 Ru -0.52910 -0.12493 -0.14102 55 Ru -0.00244 -0.00281 1.64181 56 Ru -0.00224 0.03467 -2.37385 57 Ru 0.00495 -0.02277 0.25716 58 Ru 0.01217 0.02096 -0.38991 59 Ru 0.01292 0.07026 -0.09592 60 Ru 0.03009 -0.09450 -0.29499 61 Ru 0.24373 -0.87708 -0.07831 62 Ru -0.00143 0.00427 1.64114 63 Ru -0.00307 -0.04118 -2.38100 64 Ru 0.01707 -0.01259 0.31469 65 Ru 0.01063 -0.01329 -0.35911 66 Ru 0.00584 -0.03677 0.11841 67 Ru 0.03622 0.08860 -0.29574 68 Ru -0.20579 0.06734 -0.45059 69 O -0.04808 -0.03997 0.48167 70 O 0.18903 0.17593 0.11227 71 O 0.26313 -0.19301 0.09683 72 O 0.44138 0.14088 0.08043 73 Ti 0.09107 0.01104 0.03672 74 Ti -0.13840 -0.02265 0.44123 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196356 -0.001305 20.155304 ( 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 0.026645 0.005529 23.372640 ( 0.0000, 0.0000, 0.0000) 9 O 3.198395 0.005291 22.691712 ( 0.0000, 0.0000, 0.0000) 10 O 1.243324 1.549032 21.383336 ( 0.0000, 0.0000, 0.0000) 11 O 5.143023 1.546849 21.414973 ( 0.0000, 0.0000, 0.0000) 12 O 0.055170 0.014462 25.679171 ( 0.0000, 0.0000, 0.0000) 13 O 4.477338 1.559906 24.627719 ( 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 3.196163 3.109860 20.158426 ( 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 0.021142 3.046624 23.315721 ( 0.0000, 0.0000, 0.0000) 23 O 3.195455 3.097910 22.693383 ( 0.0000, 0.0000, 0.0000) 24 O 1.230712 4.661632 21.405055 ( 0.0000, 0.0000, 0.0000) 25 O 5.152415 4.652660 21.421185 ( 0.0000, 0.0000, 0.0000) 26 O 0.069085 3.090971 25.879315 ( 0.0000, 0.0000, 0.0000) 27 O 4.486919 4.568152 24.617614 ( 0.0000, 0.0000, 0.0000) 28 O 1.951532 4.633189 24.587558 ( 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 3.199442 6.217240 20.179708 ( 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 0.004773 6.280415 23.330378 ( 0.0000, 0.0000, 0.0000) 38 O 3.203162 6.219657 22.533976 ( 0.0000, 0.0000, 0.0000) 39 O 1.228971 7.777856 21.403694 ( 0.0000, 0.0000, 0.0000) 40 O 5.154225 7.785623 21.419750 ( 0.0000, 0.0000, 0.0000) 41 O 0.008001 6.232518 25.833714 ( 0.0000, 0.0000, 0.0000) 42 O 4.471678 7.841846 24.655763 ( 0.0000, 0.0000, 0.0000) 43 O 1.978108 7.782445 24.611969 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.004775 0.003993 21.422764 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186910 1.553357 21.442391 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204892 -0.016136 24.797511 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.048469 1.619066 24.641779 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.005785 3.099084 21.409880 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188913 4.650691 21.438767 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204686 3.139647 24.801839 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.007292 6.221973 21.418376 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189615 7.785684 21.434842 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.034566 7.782958 24.659493 ( 0.0000, 0.0000, 0.0000) 69 O 3.248202 6.216267 26.610097 ( 0.0000, 0.0000, 0.0000) 70 O 3.002564 2.917561 26.453261 ( 0.0000, 0.0000, 0.0000) 71 O 2.997464 0.187485 26.462546 ( 0.0000, 0.0000, 0.0000) 72 O 1.973575 1.554432 24.421620 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.240839 6.186327 24.976253 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.038387 4.667924 24.894810 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:18:25 -1.59 +inf -540.027476 3 1 iter: 2 02:19:25 -1.67 -2.22 -579.651652 4 1 iter: 3 02:20:25 -2.06 -1.32 -541.555120 3 1 iter: 4 02:21:25 -2.09 -2.00 -540.149185 3 1 iter: 5 02:22:25 -2.95 -2.18 -539.565997 3 1 iter: 6 02:23:24 -3.76 -2.61 -539.512973 3 1 iter: 7 02:24:24 -3.78 -2.89 -539.486957 3 1 iter: 8 02:25:24 -3.85 -2.97 -539.513821 3 1 iter: 9 02:26:24 -3.94 -2.77 -539.476924 3 1 iter: 10 02:27:24 -4.16 -3.13 -539.473165 3 1 iter: 11 02:28:24 -4.39 -3.11 -539.474826 3 1 iter: 12 02:29:24 -4.51 -3.10 -539.470378 3 1 iter: 13 02:30:24 -4.52 -3.26 -539.468218 3 1 iter: 14 02:31:24 -4.71 -3.09 -539.466885 3 1 iter: 15 02:32:24 -4.72 -3.41 -539.464603 2 1 iter: 16 02:33:24 -4.89 -3.42 -539.464265 2 1 iter: 17 02:34:24 -5.15 -3.75 -539.464059 3 1 iter: 18 02:35:24 -5.52 -3.55 -539.464761 3 1 iter: 19 02:36:24 -5.76 -3.76 -539.464421 3 1 iter: 20 02:37:24 -5.56 -3.95 -539.464955 2 1 iter: 21 02:38:24 -6.16 -4.10 -539.464628 2 1 iter: 22 02:39:24 -5.80 -4.16 -539.465290 2 1 iter: 23 02:40:24 -6.24 -4.00 -539.464331 2 1 iter: 24 02:41:24 -6.22 -3.89 -539.465120 2 1 iter: 25 02:42:24 -6.78 -4.16 -539.464716 2 1 iter: 26 02:43:23 -7.07 -4.36 -539.464872 2 1 iter: 27 02:44:24 -6.79 -4.48 -539.464707 2 1 iter: 28 02:45:23 -7.02 -4.77 -539.464683 2 1 iter: 29 02:46:23 -7.26 -4.86 -539.464652 2 1 iter: 30 02:47:23 -7.60 -4.79 -539.464982 2 1 Converged after 30 iterations. Dipole moment: (-72.863364, -56.900017, -0.557845) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +433.911074 Potential: -598.470097 External: +0.000000 XC: -399.066523 Entropy (-ST): -1.643740 Local: +24.982435 -------------------------- Free energy: -540.286852 Extrapolated: -539.464982 Dipole-layer corrected work functions: 5.684701, 7.377154 eV Fermi level: -6.53093 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.64432 0.50438 0 340 -6.57369 0.40354 0 341 -6.55421 0.37196 0 342 -6.47048 0.23555 1 339 -6.61430 0.46475 1 340 -6.57710 0.40894 1 341 -6.53379 0.33811 1 342 -6.48364 0.25595 Gap: 0.043 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00121 -0.00867 -0.29990 1 O -0.00035 -0.01059 0.47518 2 O -0.45624 0.00101 -0.66123 3 O 0.45652 0.00094 -0.66290 4 O 0.00996 0.03496 -0.04635 5 O -0.03905 0.01832 0.24709 6 O 0.00666 0.00045 -0.05993 7 O -0.00801 0.00016 -0.07115 8 O -0.12093 0.10721 -0.30061 9 O 0.09353 -0.10608 0.01271 10 O 0.04617 -0.02279 0.00730 11 O -0.04604 -0.03987 -0.06543 12 O 0.07643 0.30989 -0.05951 13 O -0.41598 0.14888 0.06332 14 O -0.00189 -0.01589 -0.35551 15 O -0.00030 0.00565 0.47094 16 O -0.44900 -0.00609 -0.65821 17 O 0.44961 -0.00712 -0.65919 18 O 0.01415 -0.03797 -0.04548 19 O -0.03938 -0.06175 0.25000 20 O -0.03262 -0.00131 -0.03244 21 O 0.03217 0.00319 -0.03308 22 O -0.10256 -0.04985 0.14595 23 O 0.07804 0.07730 -0.00647 24 O 0.00420 -0.01694 -0.01708 25 O 0.02327 0.03655 -0.08413 26 O -0.03730 -0.22310 0.05257 27 O -0.22846 0.28769 0.07852 28 O 0.24820 0.22547 0.03601 29 O -0.00059 0.02141 -0.35654 30 O -0.00504 -0.00047 0.51781 31 O -0.45511 0.00588 -0.65337 32 O 0.45687 0.00580 -0.65480 33 O -0.01041 -0.00398 -0.21429 34 O -0.03887 0.02261 0.25742 35 O -0.03650 -0.00195 -0.02921 36 O 0.03901 -0.00537 -0.03111 37 O -0.03767 0.13670 0.23777 38 O 0.02474 0.00301 0.26493 39 O 0.04849 0.05066 -0.05832 40 O -0.01362 -0.00590 -0.12066 41 O 0.02676 0.20259 0.33125 42 O -0.37347 -0.34685 0.14782 43 O 0.26311 -0.22983 0.05865 44 O 0.00152 0.00518 1.44281 45 O 0.00103 -0.00366 1.43702 46 O 0.00195 -0.00085 1.40767 47 Ru -0.00202 0.00015 1.62835 48 Ru -0.00253 0.00732 -2.39643 49 Ru 0.00456 0.05996 0.19074 50 Ru 0.01871 -0.00516 -0.38404 51 Ru 0.01962 0.01294 -0.16857 52 Ru -0.00344 -0.00275 -0.05709 53 Ru 0.14089 0.20969 0.08455 54 Ru -0.35087 -0.16664 0.02853 55 Ru -0.00234 -0.00340 1.64448 56 Ru -0.00206 0.03913 -2.36404 57 Ru 0.00625 -0.03623 0.21256 58 Ru 0.01013 0.03715 -0.39546 59 Ru 0.02365 0.04522 -0.01751 60 Ru 0.02319 0.03075 -0.15877 61 Ru 0.15543 -0.58084 -0.05085 62 Ru -0.00112 0.00449 1.64230 63 Ru -0.00299 -0.04631 -2.37151 64 Ru 0.01383 -0.01216 0.28073 65 Ru 0.00936 -0.02353 -0.35988 66 Ru 0.00837 -0.02014 0.13672 67 Ru 0.02962 -0.04765 -0.16258 68 Ru -0.09129 -0.03686 -0.26782 69 O -0.07820 -0.06071 0.33737 70 O 0.10771 0.13006 0.09794 71 O 0.18111 -0.08951 0.03358 72 O 0.32714 0.15641 0.32739 73 Ti 0.01222 -0.02176 0.00918 74 Ti -0.08771 -0.04545 0.17317 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197408 -0.000197 20.151257 ( 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 0.016738 0.004471 23.361478 ( 0.0000, 0.0000, 0.0000) 9 O 3.203925 -0.002548 22.689095 ( 0.0000, 0.0000, 0.0000) 10 O 1.244817 1.547161 21.382932 ( 0.0000, 0.0000, 0.0000) 11 O 5.140521 1.544082 21.411765 ( 0.0000, 0.0000, 0.0000) 12 O 0.046478 0.026978 25.661938 ( 0.0000, 0.0000, 0.0000) 13 O 4.464249 1.565915 24.635280 ( 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 3.197292 3.108582 20.154760 ( 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 0.010729 3.040789 23.313009 ( 0.0000, 0.0000, 0.0000) 23 O 3.199983 3.103784 22.691018 ( 0.0000, 0.0000, 0.0000) 24 O 1.229785 4.660807 21.403754 ( 0.0000, 0.0000, 0.0000) 25 O 5.154611 4.654133 21.416565 ( 0.0000, 0.0000, 0.0000) 26 O 0.057821 3.083186 25.895262 ( 0.0000, 0.0000, 0.0000) 27 O 4.483397 4.568144 24.623990 ( 0.0000, 0.0000, 0.0000) 28 O 1.953466 4.635835 24.584127 ( 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 3.198284 6.217063 20.172132 ( 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 0.002770 6.294350 23.334044 ( 0.0000, 0.0000, 0.0000) 38 O 3.205467 6.220113 22.519141 ( 0.0000, 0.0000, 0.0000) 39 O 1.229439 7.780687 21.400905 ( 0.0000, 0.0000, 0.0000) 40 O 5.155320 7.785894 21.413794 ( 0.0000, 0.0000, 0.0000) 41 O 0.009973 6.240314 25.848778 ( 0.0000, 0.0000, 0.0000) 42 O 4.459578 7.835806 24.670714 ( 0.0000, 0.0000, 0.0000) 43 O 1.986419 7.777207 24.613073 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.004917 0.004025 21.417006 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187622 1.553210 21.441331 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206557 -0.009817 24.805746 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034937 1.622527 24.627117 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.005895 3.100503 21.406207 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190468 4.647349 21.429536 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206878 3.120617 24.805285 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.006435 6.221602 21.423414 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191501 7.788764 21.424959 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.030117 7.786518 24.644786 ( 0.0000, 0.0000, 0.0000) 69 O 3.244977 6.215264 26.636867 ( 0.0000, 0.0000, 0.0000) 70 O 3.022157 2.936008 26.465277 ( 0.0000, 0.0000, 0.0000) 71 O 3.019026 0.169233 26.473928 ( 0.0000, 0.0000, 0.0000) 72 O 1.983964 1.555952 24.403500 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.247117 6.181766 24.995578 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.036028 4.665876 24.934688 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:49:36 -1.48 +inf -545.293719 4 1 iter: 2 02:50:37 +0.29 -1.69 -1023.492686 37 1 iter: 3 02:51:36 -0.97 -0.82 -591.482588 37 1 iter: 4 02:52:36 -1.08 -1.34 -541.357745 37 1 iter: 5 02:53:36 -1.52 -2.00 -540.044947 4 1 iter: 6 02:54:36 -1.78 -2.29 -539.779468 4 1 iter: 7 02:55:36 -1.95 -2.44 -539.935523 2 1 iter: 8 02:56:35 -2.38 -2.26 -539.589990 3 1 iter: 9 02:57:35 -2.61 -2.75 -539.655095 3 1 iter: 10 02:58:35 -2.78 -2.56 -539.552639 3 1 iter: 11 02:59:35 -3.07 -2.91 -539.559524 3 1 iter: 12 03:00:35 -3.31 -2.94 -539.548412 3 1 iter: 13 03:01:35 -3.52 -3.01 -539.555773 3 1 iter: 14 03:02:34 -3.82 -2.95 -539.539262 3 1 iter: 15 03:03:34 -4.04 -3.29 -539.545525 3 1 iter: 16 03:04:34 -4.15 -3.12 -539.537219 3 1 iter: 17 03:05:34 -4.41 -3.54 -539.536771 3 1 iter: 18 03:06:34 -4.60 -3.48 -539.536989 3 1 iter: 19 03:07:34 -4.83 -3.61 -539.538144 3 1 iter: 20 03:08:34 -5.02 -3.60 -539.535980 3 1 iter: 21 03:09:34 -5.25 -3.85 -539.535917 2 1 iter: 22 03:10:34 -5.33 -3.92 -539.535877 2 1 iter: 23 03:11:34 -5.30 -3.98 -539.535645 2 1 iter: 24 03:12:38 -5.62 -3.81 -539.535869 2 1 iter: 25 03:13:38 -5.82 -4.05 -539.536256 3 1 iter: 26 03:14:38 -5.94 -4.08 -539.535780 2 1 iter: 27 03:15:37 -6.17 -3.94 -539.535992 2 1 iter: 28 03:16:37 -6.11 -4.15 -539.536327 2 1 iter: 29 03:17:37 -6.43 -4.46 -539.536307 2 1 iter: 30 03:18:37 -6.54 -4.50 -539.536493 2 1 iter: 31 03:19:37 -6.80 -4.38 -539.536412 2 1 iter: 32 03:20:37 -6.99 -4.77 -539.536371 2 1 iter: 33 03:21:37 -7.30 -4.79 -539.536534 2 1 iter: 34 03:22:37 -7.39 -4.76 -539.536451 2 1 iter: 35 03:23:37 -7.48 -5.09 -539.536469 2 1 Converged after 35 iterations. Dipole moment: (-70.288867, -57.653493, -0.568425) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +432.138656 Potential: -597.095230 External: +0.000000 XC: -398.758328 Entropy (-ST): -1.629379 Local: +24.993122 -------------------------- Free energy: -540.351158 Extrapolated: -539.536469 Dipole-layer corrected work functions: 5.685966, 7.410520 eV Fermi level: -6.54824 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.65803 0.49991 0 340 -6.58541 0.39457 0 341 -6.56759 0.36548 0 342 -6.48744 0.23500 1 339 -6.64195 0.47901 1 340 -6.59024 0.40232 1 341 -6.54851 0.33378 1 342 -6.49794 0.25121 No gap Forces in eV/Ang: 0 O -0.00097 -0.01079 -0.30005 1 O -0.00079 -0.01101 0.46966 2 O -0.45721 0.00083 -0.66300 3 O 0.45683 0.00080 -0.66465 4 O -0.00385 0.03285 -0.04167 5 O -0.03345 0.02226 0.18236 6 O 0.01300 0.00052 -0.06900 7 O -0.01311 0.00015 -0.07524 8 O -0.12417 0.13681 -0.19750 9 O 0.06900 -0.03777 0.00095 10 O 0.03699 0.01262 0.00703 11 O -0.02818 -0.00059 -0.08425 12 O 0.05677 0.22585 -0.10955 13 O -0.23633 0.05931 -0.02759 14 O -0.00156 -0.01427 -0.35952 15 O -0.00087 0.00622 0.46666 16 O -0.44910 -0.00624 -0.65916 17 O 0.44968 -0.00712 -0.66023 18 O 0.00133 -0.03128 -0.02212 19 O -0.03407 -0.07610 0.21822 20 O -0.02922 -0.00125 -0.03705 21 O 0.02835 0.00121 -0.03740 22 O -0.04835 -0.01388 0.06591 23 O 0.06190 0.04308 -0.06895 24 O 0.03040 -0.00647 0.00910 25 O 0.01222 0.04734 -0.06605 26 O 0.01352 -0.23034 -0.04456 27 O -0.13753 0.26210 0.11304 28 O 0.15844 0.10992 0.12743 29 O -0.00048 0.02035 -0.35862 30 O -0.00423 -0.00019 0.50457 31 O -0.45587 0.00617 -0.65425 32 O 0.45770 0.00623 -0.65558 33 O -0.01111 -0.00449 -0.22190 34 O -0.03100 0.02560 0.27249 35 O -0.03416 -0.00223 -0.03449 36 O 0.03569 -0.00364 -0.03592 37 O -0.05183 0.02935 0.16694 38 O 0.01526 -0.00117 0.28596 39 O 0.05835 0.01970 -0.05811 40 O -0.00213 -0.03939 -0.13025 41 O -0.01487 0.20298 0.25511 42 O -0.10484 -0.26095 0.06576 43 O 0.08178 -0.11874 0.07379 44 O 0.00121 0.00629 1.44064 45 O 0.00084 -0.00523 1.43408 46 O 0.00177 -0.00039 1.40065 47 Ru -0.00167 -0.00027 1.62770 48 Ru -0.00093 0.00794 -2.40927 49 Ru 0.00629 0.07361 0.13682 50 Ru 0.01474 -0.00210 -0.40260 51 Ru 0.01642 0.02604 -0.18719 52 Ru -0.00268 -0.01508 -0.03541 53 Ru 0.00164 -0.11337 0.06013 54 Ru -0.12044 -0.15038 0.14531 55 Ru -0.00221 -0.00346 1.64681 56 Ru -0.00199 0.04436 -2.37436 57 Ru 0.00843 -0.05209 0.16130 58 Ru 0.00777 0.05467 -0.39933 59 Ru 0.02246 0.00644 0.05144 60 Ru 0.01975 0.11587 -0.04019 61 Ru 0.01129 -0.06925 0.06944 62 Ru -0.00073 0.00474 1.64330 63 Ru -0.00283 -0.05224 -2.38258 64 Ru 0.01073 -0.01093 0.21616 65 Ru 0.00701 -0.04104 -0.36580 66 Ru 0.01201 0.01153 0.11099 67 Ru 0.02514 -0.13579 -0.04218 68 Ru 0.01882 -0.10374 0.00072 69 O -0.07282 -0.09028 0.03707 70 O 0.05205 0.13729 -0.02708 71 O 0.11942 -0.04431 0.03729 72 O 0.08223 0.13337 0.52791 73 Ti -0.09088 -0.07351 0.18164 74 Ti 0.03380 -0.02573 0.10200 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197873 0.000991 20.148325 ( 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 0.009176 0.006313 23.352330 ( 0.0000, 0.0000, 0.0000) 9 O 3.208041 -0.007259 22.687825 ( 0.0000, 0.0000, 0.0000) 10 O 1.246259 1.546446 21.382849 ( 0.0000, 0.0000, 0.0000) 11 O 5.138702 1.542663 21.408441 ( 0.0000, 0.0000, 0.0000) 12 O 0.042655 0.037678 25.650328 ( 0.0000, 0.0000, 0.0000) 13 O 4.453307 1.569935 24.638601 ( 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 3.197886 3.107338 20.152453 ( 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 0.004447 3.037519 23.312701 ( 0.0000, 0.0000, 0.0000) 23 O 3.203455 3.107641 22.688565 ( 0.0000, 0.0000, 0.0000) 24 O 1.229869 4.660280 21.403296 ( 0.0000, 0.0000, 0.0000) 25 O 5.156036 4.655808 21.412928 ( 0.0000, 0.0000, 0.0000) 26 O 0.052076 3.075189 25.902920 ( 0.0000, 0.0000, 0.0000) 27 O 4.479229 4.572888 24.629642 ( 0.0000, 0.0000, 0.0000) 28 O 1.956951 4.639225 24.584782 ( 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 3.197424 6.216883 20.164070 ( 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 0.000776 6.301990 23.338896 ( 0.0000, 0.0000, 0.0000) 38 O 3.206945 6.220314 22.516643 ( 0.0000, 0.0000, 0.0000) 39 O 1.230743 7.782505 21.398351 ( 0.0000, 0.0000, 0.0000) 40 O 5.155968 7.785269 21.408189 ( 0.0000, 0.0000, 0.0000) 41 O 0.010685 6.247737 25.861419 ( 0.0000, 0.0000, 0.0000) 42 O 4.451659 7.827948 24.679882 ( 0.0000, 0.0000, 0.0000) 43 O 1.992203 7.772270 24.615018 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.004768 0.004492 21.410520 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188021 1.552820 21.440091 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207527 -0.008764 24.811146 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.025411 1.621558 24.621705 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.005594 3.101352 21.405139 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191686 4.647503 21.423760 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208271 3.109599 24.808586 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.005761 6.221673 21.427969 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192992 7.788133 21.418819 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.027973 7.786912 24.637229 ( 0.0000, 0.0000, 0.0000) 69 O 3.241980 6.213007 26.651817 ( 0.0000, 0.0000, 0.0000) 70 O 3.033615 2.948577 26.470887 ( 0.0000, 0.0000, 0.0000) 71 O 3.032779 0.158519 26.480874 ( 0.0000, 0.0000, 0.0000) 72 O 1.990770 1.559201 24.403667 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.248674 6.178049 25.009321 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.035694 4.664447 24.958381 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:25:49 -1.92 +inf -539.810355 3 1 iter: 2 03:26:48 -1.99 -2.39 -559.843094 3 1 iter: 3 03:27:48 -2.23 -1.47 -539.640965 4 1 iter: 4 03:28:48 -2.92 -2.77 -539.592980 3 1 iter: 5 03:29:48 -3.41 -3.07 -539.587072 3 1 iter: 6 03:30:48 -3.74 -3.09 -539.588709 3 1 iter: 7 03:31:48 -4.16 -2.93 -539.580459 3 1 iter: 8 03:32:48 -4.19 -3.16 -539.577406 3 1 iter: 9 03:33:47 -4.50 -3.26 -539.573280 3 1 iter: 10 03:34:47 -4.70 -3.44 -539.574405 3 1 iter: 11 03:35:47 -4.85 -3.46 -539.571998 3 1 iter: 12 03:36:46 -5.07 -3.45 -539.572642 3 1 iter: 13 03:37:46 -5.18 -3.66 -539.572336 2 1 iter: 14 03:38:45 -5.44 -3.41 -539.571416 3 1 iter: 15 03:39:45 -5.57 -3.78 -539.571431 3 1 iter: 16 03:40:45 -5.69 -4.03 -539.571939 3 1 iter: 17 03:41:45 -6.23 -4.10 -539.571341 3 1 iter: 18 03:42:44 -6.40 -4.00 -539.571843 2 1 iter: 19 03:43:44 -6.75 -4.16 -539.571618 2 1 iter: 20 03:44:44 -6.58 -4.17 -539.571480 2 1 iter: 21 03:45:44 -6.48 -4.18 -539.571836 2 1 iter: 22 03:46:44 -6.49 -4.42 -539.571850 2 1 iter: 23 03:47:44 -6.76 -4.58 -539.571759 2 1 iter: 24 03:48:44 -6.83 -4.64 -539.572000 2 1 iter: 25 03:49:43 -7.08 -4.40 -539.571924 2 1 iter: 26 03:50:43 -7.40 -4.67 -539.571794 2 1 Converged after 26 iterations. Dipole moment: (-68.655581, -58.352423, -0.572071) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +431.437446 Potential: -596.564646 External: +0.000000 XC: -398.626834 Entropy (-ST): -1.620889 Local: +24.992685 -------------------------- Free energy: -540.382238 Extrapolated: -539.571794 Dipole-layer corrected work functions: 5.686286, 7.421899 eV Fermi level: -6.55409 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66341 0.49931 0 340 -6.59048 0.39332 0 341 -6.56949 0.35895 0 342 -6.49267 0.23407 1 339 -6.65249 0.48527 1 340 -6.59562 0.40157 1 341 -6.55329 0.33200 1 342 -6.50197 0.24837 No gap Forces in eV/Ang: 0 O -0.00089 -0.01256 -0.29821 1 O -0.00108 -0.01090 0.46361 2 O -0.45703 0.00071 -0.66469 3 O 0.45636 0.00074 -0.66636 4 O -0.00967 0.01994 -0.03413 5 O -0.02724 0.02531 0.11790 6 O 0.01679 0.00053 -0.07316 7 O -0.01614 0.00014 -0.07658 8 O -0.08700 0.10867 -0.10997 9 O 0.05009 0.00684 0.00590 10 O 0.02318 0.03420 0.00306 11 O -0.01168 0.03216 -0.09238 12 O 0.07078 0.02073 -0.04085 13 O -0.03053 -0.01626 -0.08481 14 O -0.00133 -0.01152 -0.35882 15 O -0.00121 0.00688 0.46134 16 O -0.44853 -0.00656 -0.66059 17 O 0.44919 -0.00736 -0.66174 18 O -0.00699 -0.01738 -0.00488 19 O -0.02938 -0.08116 0.20485 20 O -0.02607 -0.00368 -0.03914 21 O 0.02480 -0.00250 -0.03977 22 O -0.03676 0.01855 0.02041 23 O 0.04177 0.01161 -0.09445 24 O 0.04091 0.00517 0.02517 25 O 0.01418 0.04524 -0.04431 26 O 0.01767 -0.19096 -0.03766 27 O -0.03502 0.18291 0.13284 28 O 0.02063 0.01214 0.16374 29 O -0.00026 0.01900 -0.35613 30 O -0.00366 -0.00044 0.49292 31 O -0.45559 0.00653 -0.65578 32 O 0.45743 0.00674 -0.65700 33 O -0.01066 -0.00437 -0.10129 34 O -0.02452 0.02560 0.29477 35 O -0.03109 -0.00002 -0.03640 36 O 0.03192 -0.00032 -0.03810 37 O -0.05657 -0.01545 0.08645 38 O 0.01324 0.00420 0.19379 39 O 0.04878 -0.00618 -0.04981 40 O 0.01589 -0.04690 -0.11482 41 O -0.00550 0.14731 0.16459 42 O 0.02095 -0.17481 0.02534 43 O -0.07222 -0.01610 0.06885 44 O 0.00106 0.00755 1.44263 45 O 0.00083 -0.00642 1.43527 46 O 0.00159 -0.00053 1.40058 47 Ru -0.00135 -0.00020 1.62732 48 Ru -0.00019 0.00879 -2.41268 49 Ru 0.00748 0.08280 0.11072 50 Ru 0.01145 0.00680 -0.41449 51 Ru 0.00687 0.02644 -0.15396 52 Ru 0.00694 -0.02067 -0.00776 53 Ru -0.08196 -0.28641 0.04819 54 Ru 0.01865 -0.05829 0.11926 55 Ru -0.00208 -0.00357 1.64834 56 Ru -0.00208 0.04638 -2.37762 57 Ru 0.00997 -0.06368 0.13919 58 Ru 0.00622 0.06327 -0.39339 59 Ru 0.01407 -0.01628 0.07727 60 Ru 0.01806 0.12038 0.03925 61 Ru -0.06679 0.30706 0.07651 62 Ru -0.00044 0.00455 1.64411 63 Ru -0.00267 -0.05530 -2.38613 64 Ru 0.00906 -0.00895 0.15349 65 Ru 0.00487 -0.05812 -0.36905 66 Ru 0.01899 0.03038 0.06919 67 Ru 0.02079 -0.13291 0.04208 68 Ru 0.05404 -0.09372 0.14993 69 O -0.05489 -0.09032 0.07353 70 O 0.00666 0.07694 0.02644 71 O 0.06973 0.02513 0.06298 72 O -0.09614 0.05690 0.55155 73 Ti -0.12190 -0.11448 0.21064 74 Ti 0.11866 0.01262 0.01149 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197873 0.002049 20.146330 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.004109 0.009864 23.345233 ( 0.0000, 0.0000, 0.0000) 9 O 3.211001 -0.009265 22.687838 ( 0.0000, 0.0000, 0.0000) 10 O 1.247528 1.546793 21.382953 ( 0.0000, 0.0000, 0.0000) 11 O 5.137556 1.542637 21.404888 ( 0.0000, 0.0000, 0.0000) 12 O 0.043381 0.043757 25.645071 ( 0.0000, 0.0000, 0.0000) 13 O 4.446263 1.571764 24.638159 ( 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 3.198005 3.106296 20.151328 ( 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 0.001084 3.036627 23.314253 ( 0.0000, 0.0000, 0.0000) 23 O 3.205929 3.109623 22.685958 ( 0.0000, 0.0000, 0.0000) 24 O 1.230791 4.660123 21.403611 ( 0.0000, 0.0000, 0.0000) 25 O 5.157007 4.657577 21.410244 ( 0.0000, 0.0000, 0.0000) 26 O 0.050381 3.067442 25.904939 ( 0.0000, 0.0000, 0.0000) 27 O 4.475562 4.580474 24.634969 ( 0.0000, 0.0000, 0.0000) 28 O 1.959970 4.642432 24.588814 ( 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 3.196807 6.216699 20.157871 ( 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 -0.001278 6.304757 23.344005 ( 0.0000, 0.0000, 0.0000) 38 O 3.207839 6.220468 22.522372 ( 0.0000, 0.0000, 0.0000) 39 O 1.232528 7.783299 21.396053 ( 0.0000, 0.0000, 0.0000) 40 O 5.156508 7.784024 21.403060 ( 0.0000, 0.0000, 0.0000) 41 O 0.010981 6.254120 25.871392 ( 0.0000, 0.0000, 0.0000) 42 O 4.446915 7.819144 24.684463 ( 0.0000, 0.0000, 0.0000) 43 O 1.994578 7.768475 24.617525 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.004513 0.005243 21.403999 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188348 1.552213 21.439031 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207475 -0.012691 24.814377 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.019667 1.618581 24.622340 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.005081 3.101648 21.406155 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192662 4.649991 21.421268 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208753 3.107948 24.810833 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.005097 6.222207 21.431724 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194158 7.785144 21.416272 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.027431 7.785358 24.635959 ( 0.0000, 0.0000, 0.0000) 69 O 3.239352 6.209880 26.660993 ( 0.0000, 0.0000, 0.0000) 70 O 3.038187 2.955261 26.473737 ( 0.0000, 0.0000, 0.0000) 71 O 3.040000 0.154871 26.484812 ( 0.0000, 0.0000, 0.0000) 72 O 1.993438 1.562662 24.418024 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.246635 6.174483 25.017923 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.037616 4.664079 24.967890 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:52:56 -2.35 +inf -539.631008 3 1 iter: 2 03:53:56 -2.81 -2.80 -541.567910 3 1 iter: 3 03:54:56 -3.08 -1.96 -539.626850 3 1 iter: 4 03:55:55 -3.85 -2.85 -539.606900 3 1 iter: 5 03:56:55 -4.51 -3.16 -539.603476 3 1 iter: 6 03:57:55 -4.73 -3.27 -539.599598 3 1 iter: 7 03:58:54 -4.45 -3.40 -539.598184 3 1 iter: 8 03:59:54 -4.66 -3.57 -539.599658 2 1 iter: 9 04:00:54 -5.07 -3.45 -539.597766 2 1 iter: 10 04:01:54 -5.30 -3.47 -539.597594 3 1 iter: 11 04:02:54 -5.23 -3.63 -539.599398 3 1 iter: 12 04:03:54 -5.27 -3.63 -539.597160 3 1 iter: 13 04:04:54 -5.59 -4.00 -539.597203 2 1 iter: 14 04:05:54 -5.97 -4.03 -539.597505 2 1 iter: 15 04:06:54 -6.44 -4.08 -539.597327 2 1 iter: 16 04:07:53 -6.58 -4.20 -539.597388 2 1 iter: 17 04:08:53 -6.52 -4.31 -539.597854 2 1 iter: 18 04:09:53 -6.75 -4.11 -539.597296 2 1 iter: 19 04:10:53 -6.85 -4.39 -539.597560 2 1 iter: 20 04:11:53 -6.89 -4.49 -539.597592 2 1 iter: 21 04:12:53 -7.14 -4.42 -539.597505 2 1 iter: 22 04:13:53 -7.41 -4.75 -539.597404 2 1 Converged after 22 iterations. Dipole moment: (-67.930623, -58.781131, -0.573598) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +430.780391 Potential: -596.082712 External: +0.000000 XC: -398.483322 Entropy (-ST): -1.618759 Local: +24.997619 -------------------------- Free energy: -540.406783 Extrapolated: -539.597404 Dipole-layer corrected work functions: 5.686078, 7.426324 eV Fermi level: -6.55620 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66709 0.50128 0 340 -6.59461 0.39657 0 341 -6.56791 0.35283 0 342 -6.49428 0.23331 1 339 -6.65655 0.48783 1 340 -6.59948 0.40436 1 341 -6.55518 0.33163 1 342 -6.50329 0.24715 No gap Forces in eV/Ang: 0 O -0.00091 -0.01350 -0.29954 1 O -0.00115 -0.01032 0.45796 2 O -0.45785 0.00046 -0.66336 3 O 0.45713 0.00052 -0.66500 4 O -0.00939 -0.00212 -0.02355 5 O -0.02085 0.02816 0.06537 6 O 0.01715 0.00067 -0.07753 7 O -0.01630 0.00033 -0.07944 8 O -0.04723 0.05961 -0.05152 9 O 0.02800 0.01616 0.00663 10 O 0.00898 0.03837 -0.00286 11 O 0.00074 0.04189 -0.09510 12 O 0.04063 -0.11237 -0.00898 13 O 0.04422 -0.04729 -0.08825 14 O -0.00109 -0.00850 -0.35943 15 O -0.00128 0.00720 0.45592 16 O -0.44939 -0.00687 -0.65925 17 O 0.45018 -0.00767 -0.66038 18 O -0.00922 0.00273 0.01428 19 O -0.02497 -0.08024 0.20994 20 O -0.02435 -0.00697 -0.04344 21 O 0.02261 -0.00643 -0.04437 22 O -0.04264 0.02036 0.02134 23 O 0.02609 0.00294 -0.08728 24 O 0.03161 0.01101 0.03811 25 O 0.02073 0.04023 -0.02087 26 O 0.01571 -0.07865 -0.04014 27 O 0.07675 0.09548 0.11141 28 O -0.11726 -0.03093 0.14463 29 O 0.00007 0.01751 -0.35578 30 O -0.00325 -0.00095 0.48360 31 O -0.45637 0.00703 -0.65472 32 O 0.45815 0.00737 -0.65574 33 O -0.00304 -0.00643 0.04973 34 O -0.01749 0.02443 0.31306 35 O -0.02849 0.00292 -0.04040 36 O 0.02876 0.00305 -0.04241 37 O -0.03841 -0.02308 0.04779 38 O 0.01107 0.00280 0.05961 39 O 0.03218 -0.01439 -0.03952 40 O 0.01757 -0.03545 -0.09769 41 O 0.00956 0.03154 0.07329 42 O 0.10470 -0.09920 0.01151 43 O -0.15168 0.04875 0.05832 44 O 0.00097 0.00858 1.44282 45 O 0.00085 -0.00725 1.43473 46 O 0.00142 -0.00080 1.40096 47 Ru -0.00105 0.00012 1.62880 48 Ru 0.00001 0.00943 -2.41280 49 Ru 0.00763 0.08746 0.10264 50 Ru 0.00919 0.01944 -0.42297 51 Ru 0.00113 0.01649 -0.07853 52 Ru 0.01697 -0.02386 0.00507 53 Ru -0.12053 -0.28205 0.05193 54 Ru 0.10506 0.04661 0.02880 55 Ru -0.00200 -0.00381 1.65089 56 Ru -0.00225 0.04606 -2.37824 57 Ru 0.01043 -0.07080 0.13709 58 Ru 0.00541 0.06482 -0.38505 59 Ru 0.00689 -0.01665 0.06347 60 Ru 0.01666 0.07027 0.07969 61 Ru -0.08944 0.39227 0.07220 62 Ru -0.00030 0.00430 1.64663 63 Ru -0.00246 -0.05583 -2.38747 64 Ru 0.00771 -0.00614 0.10475 65 Ru 0.00316 -0.07351 -0.37358 66 Ru 0.02596 0.02865 0.01716 67 Ru 0.01694 -0.05885 0.08701 68 Ru 0.03964 -0.04377 0.19792 69 O -0.05974 -0.05892 0.08291 70 O 0.02227 0.07567 0.07046 71 O 0.06476 0.01454 0.06283 72 O -0.19160 -0.02599 0.45621 73 Ti -0.10702 -0.10202 0.23353 74 Ti 0.09188 0.04733 0.01469 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197655 0.003126 20.143686 ( 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 -0.002279 0.015294 23.335967 ( 0.0000, 0.0000, 0.0000) 9 O 3.214823 -0.011122 22.688287 ( 0.0000, 0.0000, 0.0000) 10 O 1.249165 1.548030 21.383030 ( 0.0000, 0.0000, 0.0000) 11 O 5.136308 1.543539 21.398691 ( 0.0000, 0.0000, 0.0000) 12 O 0.045543 0.048115 25.639631 ( 0.0000, 0.0000, 0.0000) 13 O 4.438436 1.572902 24.635594 ( 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 3.197919 3.105229 20.150544 ( 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 -0.003430 3.036229 23.317435 ( 0.0000, 0.0000, 0.0000) 23 O 3.209217 3.111878 22.681458 ( 0.0000, 0.0000, 0.0000) 24 O 1.232493 4.660196 21.404902 ( 0.0000, 0.0000, 0.0000) 25 O 5.158591 4.660487 21.406844 ( 0.0000, 0.0000, 0.0000) 26 O 0.049336 3.057636 25.905577 ( 0.0000, 0.0000, 0.0000) 27 O 4.473074 4.591836 24.643194 ( 0.0000, 0.0000, 0.0000) 28 O 1.960757 4.646119 24.596684 ( 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 3.196111 6.216325 20.152498 ( 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 -0.004288 6.306949 23.351500 ( 0.0000, 0.0000, 0.0000) 38 O 3.209019 6.220650 22.531503 ( 0.0000, 0.0000, 0.0000) 39 O 1.235299 7.783906 21.392585 ( 0.0000, 0.0000, 0.0000) 40 O 5.157394 7.781914 21.395080 ( 0.0000, 0.0000, 0.0000) 41 O 0.011606 6.261238 25.884225 ( 0.0000, 0.0000, 0.0000) 42 O 4.443444 7.806352 24.689613 ( 0.0000, 0.0000, 0.0000) 43 O 1.994350 7.764786 24.621740 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.004182 0.006392 21.395141 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189130 1.550978 21.437770 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205338 -0.022179 24.818993 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014952 1.615754 24.623775 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004314 3.101788 21.408569 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194143 4.654080 21.420067 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208026 3.112862 24.814400 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003767 6.223324 21.436177 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195852 7.780884 21.415235 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.027208 7.783032 24.638592 ( 0.0000, 0.0000, 0.0000) 69 O 3.234883 6.205105 26.673059 ( 0.0000, 0.0000, 0.0000) 70 O 3.043337 2.964090 26.478301 ( 0.0000, 0.0000, 0.0000) 71 O 3.049128 0.151468 26.490089 ( 0.0000, 0.0000, 0.0000) 72 O 1.992754 1.566140 24.445916 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.241859 6.168771 25.031633 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.041184 4.664898 24.977751 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:16:05 -2.08 +inf -539.656581 3 1 iter: 2 04:17:05 -2.73 -2.78 -541.093136 3 1 iter: 3 04:18:05 -3.08 -2.02 -539.678992 3 1 iter: 4 04:19:05 -3.83 -2.70 -539.634143 3 1 iter: 5 04:20:04 -4.34 -3.08 -539.630098 3 1 iter: 6 04:21:04 -4.68 -3.22 -539.625577 3 1 iter: 7 04:22:04 -4.50 -3.34 -539.623697 3 1 iter: 8 04:23:04 -4.69 -3.42 -539.624491 2 1 iter: 9 04:24:03 -5.06 -3.42 -539.623161 2 1 iter: 10 04:25:03 -5.22 -3.42 -539.623244 3 1 iter: 11 04:26:03 -5.08 -3.63 -539.626121 3 1 iter: 12 04:27:02 -5.23 -3.46 -539.622556 3 1 iter: 13 04:28:02 -5.59 -3.97 -539.622694 2 1 iter: 14 04:29:02 -6.00 -4.02 -539.622951 2 1 iter: 15 04:30:01 -6.28 -3.96 -539.622752 2 1 iter: 16 04:31:01 -6.43 -4.08 -539.622763 2 1 iter: 17 04:32:01 -6.49 -4.20 -539.623387 3 1 iter: 18 04:33:01 -6.65 -3.99 -539.622735 2 1 iter: 19 04:34:01 -6.88 -4.31 -539.622892 2 1 iter: 20 04:35:01 -6.82 -4.40 -539.622945 2 1 iter: 21 04:36:01 -6.98 -4.34 -539.622929 2 1 iter: 22 04:37:01 -7.13 -4.54 -539.622806 2 1 iter: 23 04:38:01 -7.28 -4.58 -539.622994 2 1 iter: 24 04:39:00 -7.32 -4.44 -539.622779 2 1 iter: 25 04:40:00 -7.57 -4.70 -539.622846 2 1 Converged after 25 iterations. Dipole moment: (-67.259177, -58.921686, -0.572641) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +429.997879 Potential: -595.502665 External: +0.000000 XC: -398.315879 Entropy (-ST): -1.619471 Local: +25.007555 -------------------------- Free energy: -540.432581 Extrapolated: -539.622846 Dipole-layer corrected work functions: 5.686156, 7.423499 eV Fermi level: -6.55483 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66833 0.50451 0 340 -6.59606 0.40109 0 341 -6.56089 0.34344 0 342 -6.49312 0.23364 1 339 -6.65705 0.49027 1 340 -6.60068 0.40845 1 341 -6.55384 0.33168 1 342 -6.50143 0.24640 No gap Forces in eV/Ang: 0 O -0.00106 -0.01495 -0.30125 1 O -0.00116 -0.00976 0.45323 2 O -0.45761 -0.00007 -0.66357 3 O 0.45692 0.00001 -0.66511 4 O -0.00740 -0.03689 0.01327 5 O -0.01159 0.03239 -0.01417 6 O 0.01788 0.00121 -0.08230 7 O -0.01703 0.00093 -0.08287 8 O 0.00741 -0.02564 0.05765 9 O -0.00716 0.02387 0.03919 10 O -0.01344 0.03294 -0.00505 11 O 0.03803 0.04244 -0.07300 12 O -0.00656 -0.24889 0.05277 13 O 0.11770 -0.08262 -0.06301 14 O -0.00076 -0.00345 -0.35944 15 O -0.00121 0.00778 0.45050 16 O -0.44952 -0.00674 -0.65936 17 O 0.45052 -0.00755 -0.66046 18 O -0.00963 0.03124 0.04746 19 O -0.01753 -0.07490 0.22459 20 O -0.02297 -0.01045 -0.04756 21 O 0.02056 -0.01036 -0.04904 22 O -0.04348 0.04058 0.02755 23 O 0.00130 -0.02133 -0.01192 24 O 0.00691 0.01582 0.05084 25 O 0.01504 0.02231 0.02722 26 O 0.01154 0.11830 -0.00824 27 O 0.21422 -0.03390 0.07545 28 O -0.20991 -0.05400 0.10770 29 O 0.00043 0.01503 -0.35528 30 O -0.00271 -0.00177 0.47664 31 O -0.45621 0.00741 -0.65537 32 O 0.45782 0.00788 -0.65609 33 O 0.00711 -0.00845 0.17920 34 O -0.00637 0.02047 0.33881 35 O -0.02512 0.00556 -0.04434 36 O 0.02463 0.00581 -0.04695 37 O 0.01189 -0.04800 -0.02475 38 O 0.01412 0.01051 -0.09310 39 O 0.00223 -0.01475 -0.01082 40 O 0.00059 -0.00496 -0.05239 41 O 0.05301 -0.10210 -0.02860 42 O 0.15684 0.03790 -0.01582 43 O -0.18809 0.07521 0.04729 44 O 0.00082 0.00850 1.44294 45 O 0.00091 -0.00695 1.43350 46 O 0.00119 -0.00098 1.40136 47 Ru -0.00065 -0.00027 1.62762 48 Ru 0.00011 0.01033 -2.41314 49 Ru 0.00738 0.08898 0.09725 50 Ru 0.00666 0.03732 -0.43098 51 Ru -0.00364 -0.00291 0.03815 52 Ru 0.02999 -0.02549 0.00964 53 Ru -0.10380 -0.15569 0.06080 54 Ru 0.12114 0.12068 -0.07153 55 Ru -0.00178 -0.00346 1.65045 56 Ru -0.00249 0.04525 -2.38013 57 Ru 0.01030 -0.07714 0.14529 58 Ru 0.00417 0.06402 -0.37010 59 Ru -0.00400 -0.00342 0.01938 60 Ru 0.01829 -0.00410 0.09389 61 Ru -0.06097 0.25737 0.08075 62 Ru -0.00018 0.00417 1.64633 63 Ru -0.00208 -0.05615 -2.39146 64 Ru 0.00619 -0.00075 0.06325 65 Ru 0.00131 -0.09291 -0.37909 66 Ru 0.03184 0.02155 -0.04310 67 Ru 0.01397 0.04975 0.10779 68 Ru -0.02335 0.02167 0.16932 69 O -0.06856 -0.07139 0.18392 70 O 0.03834 0.08732 0.08812 71 O 0.06385 -0.00340 0.03874 72 O -0.22038 -0.06407 0.32086 73 Ti -0.06633 -0.03904 0.20366 74 Ti -0.01716 0.07680 0.01931 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197344 0.003061 20.142616 ( 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 -0.005492 0.018206 23.331918 ( 0.0000, 0.0000, 0.0000) 9 O 3.216720 -0.011468 22.689520 ( 0.0000, 0.0000, 0.0000) 10 O 1.249853 1.549410 21.383036 ( 0.0000, 0.0000, 0.0000) 11 O 5.136415 1.544916 21.393887 ( 0.0000, 0.0000, 0.0000) 12 O 0.047257 0.046040 25.638289 ( 0.0000, 0.0000, 0.0000) 13 O 4.436038 1.571935 24.632660 ( 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 3.197651 3.105194 20.151128 ( 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 -0.006351 3.037088 23.320172 ( 0.0000, 0.0000, 0.0000) 23 O 3.211001 3.112537 22.678909 ( 0.0000, 0.0000, 0.0000) 24 O 1.233653 4.660543 21.406634 ( 0.0000, 0.0000, 0.0000) 25 O 5.159647 4.662540 21.405547 ( 0.0000, 0.0000, 0.0000) 26 O 0.049579 3.054316 25.904977 ( 0.0000, 0.0000, 0.0000) 27 O 4.475356 4.598287 24.649109 ( 0.0000, 0.0000, 0.0000) 28 O 1.957931 4.647545 24.603520 ( 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 3.195884 6.215957 20.152459 ( 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 -0.005702 6.306615 23.355541 ( 0.0000, 0.0000, 0.0000) 38 O 3.209876 6.220948 22.536597 ( 0.0000, 0.0000, 0.0000) 39 O 1.236997 7.783928 21.390473 ( 0.0000, 0.0000, 0.0000) 40 O 5.157779 7.780592 21.389672 ( 0.0000, 0.0000, 0.0000) 41 O 0.012899 6.263450 25.890894 ( 0.0000, 0.0000, 0.0000) 42 O 4.444357 7.799507 24.691631 ( 0.0000, 0.0000, 0.0000) 43 O 1.990869 7.763783 24.625125 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.004007 0.007018 21.390761 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190084 1.549795 21.437145 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202468 -0.030378 24.822435 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014457 1.615550 24.624347 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003898 3.101819 21.410474 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195298 4.656676 21.421295 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206721 3.120027 24.817764 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002458 6.224360 21.437930 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197039 7.779013 21.416847 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.026699 7.781785 24.643494 ( 0.0000, 0.0000, 0.0000) 69 O 3.231068 6.200796 26.682387 ( 0.0000, 0.0000, 0.0000) 70 O 3.046026 2.970037 26.481791 ( 0.0000, 0.0000, 0.0000) 71 O 3.054642 0.150337 26.493188 ( 0.0000, 0.0000, 0.0000) 72 O 1.988460 1.567409 24.469777 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.237518 6.165103 25.042245 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.042749 4.666778 24.981786 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:42:12 -2.36 +inf -539.647406 3 1 iter: 2 04:43:12 -3.01 -2.97 -540.448124 4 1 iter: 3 04:44:12 -3.43 -2.15 -539.653591 3 1 iter: 4 04:45:11 -3.92 -2.97 -539.642795 3 1 iter: 5 04:46:11 -4.70 -3.29 -539.641878 3 1 iter: 6 04:47:11 -4.82 -3.49 -539.640154 2 1 iter: 7 04:48:11 -4.86 -3.57 -539.639669 2 1 iter: 8 04:49:11 -5.22 -3.65 -539.641068 2 1 iter: 9 04:50:11 -5.54 -3.54 -539.639739 2 1 iter: 10 04:51:10 -5.50 -3.56 -539.639486 3 1 iter: 11 04:52:10 -5.36 -3.82 -539.641615 3 1 iter: 12 04:53:10 -5.64 -3.66 -539.640040 3 1 iter: 13 04:54:10 -5.89 -3.98 -539.639718 2 1 iter: 14 04:55:09 -6.40 -4.25 -539.639888 2 1 iter: 15 04:56:09 -6.69 -4.13 -539.639657 2 1 iter: 16 04:57:10 -6.66 -4.12 -539.639556 2 1 iter: 17 04:58:09 -6.71 -4.26 -539.639967 2 1 iter: 18 04:59:10 -6.64 -4.30 -539.639619 2 1 iter: 19 05:00:10 -6.73 -4.47 -539.639645 2 1 iter: 20 05:01:10 -6.76 -4.46 -539.639748 2 1 iter: 21 05:02:10 -7.03 -4.61 -539.639750 2 1 iter: 22 05:03:10 -7.41 -4.79 -539.639674 2 1 Converged after 22 iterations. Dipole moment: (-67.076851, -58.513534, -0.570013) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +429.449073 Potential: -595.081894 External: +0.000000 XC: -398.209600 Entropy (-ST): -1.622133 Local: +25.013814 -------------------------- Free energy: -540.450741 Extrapolated: -539.639674 Dipole-layer corrected work functions: 5.686051, 7.415422 eV Fermi level: -6.55074 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66569 0.50628 0 340 -6.59318 0.40303 0 341 -6.55282 0.33681 0 342 -6.48958 0.23446 1 339 -6.65392 0.49151 1 340 -6.59766 0.41014 1 341 -6.54997 0.33206 1 342 -6.49741 0.24651 No gap Forces in eV/Ang: 0 O -0.00108 -0.01513 -0.30156 1 O -0.00100 -0.00906 0.45329 2 O -0.45754 -0.00044 -0.66302 3 O 0.45695 -0.00036 -0.66445 4 O -0.00518 -0.04521 0.02825 5 O -0.00522 0.03603 -0.04793 6 O 0.01714 0.00210 -0.08430 7 O -0.01650 0.00188 -0.08440 8 O 0.02009 -0.06626 0.11395 9 O -0.02195 0.02330 0.07636 10 O -0.02102 0.01856 0.00147 11 O 0.05117 0.03498 -0.05280 12 O -0.04261 -0.20164 0.07710 13 O 0.09712 -0.04605 -0.02561 14 O -0.00057 -0.00078 -0.35918 15 O -0.00091 0.00778 0.44974 16 O -0.44988 -0.00656 -0.65865 17 O 0.45098 -0.00738 -0.65972 18 O -0.00723 0.04053 0.05819 19 O -0.01166 -0.06798 0.23556 20 O -0.02373 -0.01166 -0.04900 21 O 0.02089 -0.01148 -0.05075 22 O -0.03345 0.05463 0.02326 23 O -0.01789 -0.03174 0.04972 24 O -0.00947 0.01521 0.05206 25 O 0.01179 0.01392 0.04922 26 O -0.00504 0.17879 0.02477 27 O 0.16701 -0.03906 0.06977 28 O -0.16573 -0.04087 0.06625 29 O 0.00052 0.01364 -0.35500 30 O -0.00230 -0.00249 0.47742 31 O -0.45629 0.00766 -0.65522 32 O 0.45770 0.00813 -0.65573 33 O 0.00996 -0.00536 0.18749 34 O 0.00285 0.01676 0.34560 35 O -0.02447 0.00556 -0.04652 36 O 0.02342 0.00544 -0.04922 37 O 0.02883 -0.03038 -0.05723 38 O 0.01367 0.01266 -0.13232 39 O -0.01158 -0.00822 0.01367 40 O -0.00652 0.00751 -0.02014 41 O 0.07188 -0.12415 -0.03736 42 O 0.08208 0.05558 0.00974 43 O -0.12732 0.02216 0.05861 44 O 0.00068 0.00817 1.44350 45 O 0.00093 -0.00648 1.43276 46 O 0.00111 -0.00097 1.40235 47 Ru -0.00044 -0.00042 1.62824 48 Ru 0.00006 0.01102 -2.41086 49 Ru 0.00637 0.08518 0.09717 50 Ru 0.00564 0.04624 -0.43345 51 Ru -0.00016 -0.01723 0.10612 52 Ru 0.03155 -0.01966 0.01222 53 Ru -0.04429 0.00440 0.02799 54 Ru 0.06950 0.09354 -0.08142 55 Ru -0.00155 -0.00333 1.65141 56 Ru -0.00267 0.04406 -2.37802 57 Ru 0.00890 -0.07759 0.15880 58 Ru 0.00340 0.06190 -0.36075 59 Ru -0.00617 0.01768 -0.01448 60 Ru 0.01489 -0.05459 0.08028 61 Ru -0.00388 0.02478 0.04220 62 Ru -0.00017 0.00416 1.64756 63 Ru -0.00182 -0.05577 -2.39153 64 Ru 0.00491 0.00347 0.06612 65 Ru 0.00059 -0.10128 -0.38240 66 Ru 0.02723 0.00714 -0.06528 67 Ru 0.00603 0.11082 0.09057 68 Ru -0.07476 0.04004 0.07027 69 O -0.04807 -0.09044 0.22947 70 O 0.06738 0.09603 0.10168 71 O 0.07610 -0.03658 0.06037 72 O -0.17847 -0.07458 0.19634 73 Ti -0.03830 0.01277 0.16133 74 Ti -0.09016 0.06565 0.02219 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197012 0.002310 20.141012 ( 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 -0.011353 0.020356 23.327412 ( 0.0000, 0.0000, 0.0000) 9 O 3.219746 -0.012786 22.692240 ( 0.0000, 0.0000, 0.0000) 10 O 1.250565 1.551226 21.383047 ( 0.0000, 0.0000, 0.0000) 11 O 5.137169 1.546947 21.386034 ( 0.0000, 0.0000, 0.0000) 12 O 0.046470 0.042141 25.634373 ( 0.0000, 0.0000, 0.0000) 13 O 4.432900 1.571000 24.629817 ( 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 3.197360 3.105738 20.152378 ( 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 -0.012669 3.038335 23.322963 ( 0.0000, 0.0000, 0.0000) 23 O 3.213700 3.113768 22.676120 ( 0.0000, 0.0000, 0.0000) 24 O 1.234813 4.661158 21.409721 ( 0.0000, 0.0000, 0.0000) 25 O 5.161629 4.665778 21.404063 ( 0.0000, 0.0000, 0.0000) 26 O 0.047432 3.051871 25.907996 ( 0.0000, 0.0000, 0.0000) 27 O 4.480571 4.605788 24.659695 ( 0.0000, 0.0000, 0.0000) 28 O 1.951568 4.648516 24.613057 ( 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 3.195540 6.215378 20.154314 ( 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 -0.007450 6.308290 23.359765 ( 0.0000, 0.0000, 0.0000) 38 O 3.211695 6.221685 22.537191 ( 0.0000, 0.0000, 0.0000) 39 O 1.239027 7.784278 21.387609 ( 0.0000, 0.0000, 0.0000) 40 O 5.158430 7.778966 21.381231 ( 0.0000, 0.0000, 0.0000) 41 O 0.016307 6.265741 25.901663 ( 0.0000, 0.0000, 0.0000) 42 O 4.445128 7.790919 24.697511 ( 0.0000, 0.0000, 0.0000) 43 O 1.985196 7.761954 24.631081 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003788 0.007478 21.386281 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192071 1.547855 21.436548 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197919 -0.040185 24.828724 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013168 1.617642 24.621069 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003514 3.102441 21.412038 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197350 4.658429 21.423064 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205019 3.126937 24.823835 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000085 6.225824 21.439771 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198988 7.779235 21.419129 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.023943 7.781330 24.648658 ( 0.0000, 0.0000, 0.0000) 69 O 3.224804 6.192937 26.703472 ( 0.0000, 0.0000, 0.0000) 70 O 3.054920 2.983489 26.490545 ( 0.0000, 0.0000, 0.0000) 71 O 3.067618 0.144341 26.501164 ( 0.0000, 0.0000, 0.0000) 72 O 1.980650 1.567667 24.500487 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.232174 6.159624 25.063908 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.042767 4.669983 24.995425 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:05:22 -1.98 +inf -539.764220 3 1 iter: 2 05:06:22 -2.21 -2.53 -550.989209 3 1 iter: 3 05:07:22 -2.45 -1.59 -539.686493 3 1 iter: 4 05:08:22 -3.25 -2.96 -539.674793 3 1 iter: 5 05:09:23 -3.85 -3.02 -539.667578 3 1 iter: 6 05:10:23 -4.17 -3.22 -539.662978 3 1 iter: 7 05:11:23 -4.61 -3.25 -539.661423 3 1 iter: 8 05:12:22 -4.60 -3.40 -539.660020 3 1 iter: 9 05:13:22 -4.79 -3.44 -539.659174 2 1 iter: 10 05:14:22 -5.06 -3.36 -539.660192 2 1 iter: 11 05:15:21 -5.04 -3.46 -539.662059 3 1 iter: 12 05:16:21 -5.05 -3.44 -539.658194 3 1 iter: 13 05:17:21 -5.29 -3.85 -539.658425 2 1 iter: 14 05:18:21 -5.78 -3.78 -539.658467 2 1 iter: 15 05:19:20 -6.18 -4.08 -539.658397 2 1 iter: 16 05:20:20 -5.94 -4.05 -539.658665 2 1 iter: 17 05:21:20 -6.03 -4.28 -539.658900 2 1 iter: 18 05:22:20 -6.57 -4.29 -539.658465 2 1 iter: 19 05:23:20 -6.56 -4.30 -539.658764 2 1 iter: 20 05:24:20 -6.52 -4.46 -539.659015 2 1 iter: 21 05:25:20 -6.80 -4.17 -539.658815 2 1 iter: 22 05:26:20 -7.10 -4.63 -539.658800 2 1 iter: 23 05:27:20 -7.36 -4.66 -539.658823 2 1 iter: 24 05:28:20 -7.14 -4.62 -539.658566 2 1 iter: 25 05:29:20 -7.56 -4.67 -539.658740 2 1 Converged after 25 iterations. Dipole moment: (-66.297532, -57.607917, -0.570237) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +428.227306 Potential: -594.109074 External: +0.000000 XC: -397.979858 Entropy (-ST): -1.623532 Local: +25.014653 -------------------------- Free energy: -540.470506 Extrapolated: -539.658740 Dipole-layer corrected work functions: 5.686074, 7.416122 eV Fermi level: -6.55110 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66589 0.50608 0 340 -6.59286 0.40194 0 341 -6.54600 0.32483 0 342 -6.49165 0.23706 1 339 -6.65543 0.49300 1 340 -6.59738 0.40912 1 341 -6.55056 0.33244 1 342 -6.49788 0.24667 Gap: 0.042 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00090 -0.01545 -0.30314 1 O -0.00079 -0.00832 0.45439 2 O -0.45712 -0.00091 -0.66361 3 O 0.45656 -0.00080 -0.66484 4 O -0.00311 -0.03939 0.03416 5 O 0.00436 0.04042 -0.08621 6 O 0.01732 0.00389 -0.08486 7 O -0.01671 0.00364 -0.08416 8 O 0.03217 -0.08794 0.13577 9 O -0.02764 0.03133 0.14645 10 O -0.02557 0.00247 0.01884 11 O 0.06293 0.03976 -0.01974 12 O -0.06987 -0.11206 0.12535 13 O 0.07570 -0.00036 0.01936 14 O -0.00011 0.00173 -0.35971 15 O -0.00045 0.00806 0.45053 16 O -0.44973 -0.00605 -0.65874 17 O 0.45094 -0.00681 -0.65979 18 O -0.00436 0.04141 0.06359 19 O -0.00225 -0.05844 0.23850 20 O -0.02478 -0.01142 -0.04839 21 O 0.02161 -0.01134 -0.05071 22 O 0.00829 0.05064 -0.01553 23 O -0.04394 -0.05126 0.12706 24 O -0.01555 0.01453 0.04601 25 O -0.00103 0.00016 0.07380 26 O -0.01004 0.17432 0.04489 27 O 0.05715 -0.05978 0.06390 28 O -0.07293 -0.03949 0.03465 29 O 0.00052 0.01282 -0.35569 30 O -0.00157 -0.00352 0.48067 31 O -0.45604 0.00772 -0.65598 32 O 0.45708 0.00813 -0.65628 33 O 0.01427 -0.00037 0.16205 34 O 0.01618 0.01220 0.34854 35 O -0.02352 0.00316 -0.04789 36 O 0.02178 0.00277 -0.05053 37 O 0.03673 -0.02235 -0.09010 38 O 0.01309 0.02037 -0.11715 39 O -0.02385 -0.00509 0.04943 40 O 0.00006 0.00970 0.02185 41 O 0.07556 -0.08433 -0.00366 42 O -0.02123 0.05239 0.05022 43 O -0.03396 -0.03910 0.06265 44 O 0.00043 0.00718 1.44581 45 O 0.00092 -0.00540 1.43269 46 O 0.00111 -0.00068 1.40327 47 Ru -0.00011 -0.00113 1.62622 48 Ru 0.00029 0.01237 -2.40994 49 Ru 0.00483 0.07957 0.09017 50 Ru 0.00340 0.05517 -0.43475 51 Ru 0.00387 -0.02220 0.15251 52 Ru 0.02917 -0.00302 0.01447 53 Ru 0.02381 0.16522 0.04871 54 Ru -0.01479 0.02413 0.01128 55 Ru -0.00114 -0.00293 1.64953 56 Ru -0.00291 0.04371 -2.37665 57 Ru 0.00652 -0.07925 0.17238 58 Ru 0.00144 0.06169 -0.35038 59 Ru -0.00647 0.03565 -0.04416 60 Ru 0.00669 -0.07591 0.06111 61 Ru 0.03299 -0.20473 0.07103 62 Ru -0.00012 0.00445 1.64571 63 Ru -0.00142 -0.05692 -2.39399 64 Ru 0.00298 0.00963 0.08191 65 Ru -0.00087 -0.11140 -0.38365 66 Ru 0.00711 -0.00809 -0.08254 67 Ru -0.00456 0.12251 0.05812 68 Ru -0.11451 0.01215 -0.01956 69 O -0.07156 -0.05363 0.22553 70 O 0.12479 0.10688 0.02856 71 O 0.10750 -0.04305 0.03041 72 O -0.09647 -0.00008 0.14147 73 Ti -0.01745 0.02882 0.05590 74 Ti -0.17790 0.03261 -0.03341 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196622 0.000859 20.139510 ( 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 -0.018114 0.021151 23.324163 ( 0.0000, 0.0000, 0.0000) 9 O 3.223072 -0.014022 22.698294 ( 0.0000, 0.0000, 0.0000) 10 O 1.250973 1.553256 21.383493 ( 0.0000, 0.0000, 0.0000) 11 O 5.139127 1.550031 21.376563 ( 0.0000, 0.0000, 0.0000) 12 O 0.043570 0.036545 25.631340 ( 0.0000, 0.0000, 0.0000) 13 O 4.430387 1.570309 24.627421 ( 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 3.197005 3.107043 20.154794 ( 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 -0.020112 3.040282 23.325071 ( 0.0000, 0.0000, 0.0000) 23 O 3.216122 3.114414 22.675277 ( 0.0000, 0.0000, 0.0000) 24 O 1.235887 4.662109 21.414043 ( 0.0000, 0.0000, 0.0000) 25 O 5.163921 4.669545 21.403578 ( 0.0000, 0.0000, 0.0000) 26 O 0.044098 3.051334 25.913260 ( 0.0000, 0.0000, 0.0000) 27 O 4.486960 4.612916 24.673558 ( 0.0000, 0.0000, 0.0000) 28 O 1.943303 4.648581 24.624553 ( 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 3.195360 6.214723 20.158837 ( 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 -0.008979 6.310580 23.362771 ( 0.0000, 0.0000, 0.0000) 38 O 3.214176 6.223006 22.534717 ( 0.0000, 0.0000, 0.0000) 39 O 1.240914 7.784682 21.385253 ( 0.0000, 0.0000, 0.0000) 40 O 5.159387 7.777174 21.371736 ( 0.0000, 0.0000, 0.0000) 41 O 0.021644 6.267873 25.915073 ( 0.0000, 0.0000, 0.0000) 42 O 4.444962 7.781816 24.706287 ( 0.0000, 0.0000, 0.0000) 43 O 1.978500 7.758911 24.639183 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003455 0.007660 21.383657 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194919 1.545650 21.436175 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193041 -0.048297 24.837764 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010790 1.620562 24.617632 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003196 3.103854 21.412872 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199868 4.659095 21.425922 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203364 3.130619 24.833134 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002705 6.227355 21.440581 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201196 7.781551 21.422377 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.018583 7.780654 24.653686 ( 0.0000, 0.0000, 0.0000) 69 O 3.215758 6.183219 26.732865 ( 0.0000, 0.0000, 0.0000) 70 O 3.069090 3.002235 26.501157 ( 0.0000, 0.0000, 0.0000) 71 O 3.086106 0.135650 26.511385 ( 0.0000, 0.0000, 0.0000) 72 O 1.970276 1.568556 24.537597 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.225950 6.153174 25.091066 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.039226 4.673961 25.012476 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:31:32 -1.79 +inf -540.345492 3 1 iter: 2 05:32:31 -1.51 -2.14 -607.777684 32 1 iter: 3 05:33:31 -1.96 -1.23 -547.371305 34 1 iter: 4 05:34:31 -1.89 -1.69 -540.002496 3 1 iter: 5 05:35:31 -2.75 -2.33 -539.838549 4 1 iter: 6 05:36:31 -3.39 -2.51 -539.735622 4 1 iter: 7 05:37:31 -3.34 -2.85 -539.700237 3 1 iter: 8 05:38:31 -4.05 -2.85 -539.685599 3 1 iter: 9 05:39:31 -3.73 -3.15 -539.684400 3 1 iter: 10 05:40:31 -4.30 -3.02 -539.673220 3 1 iter: 11 05:41:31 -4.37 -3.26 -539.680428 3 1 iter: 12 05:42:31 -4.51 -3.11 -539.679586 3 1 iter: 13 05:43:31 -4.60 -3.18 -539.671584 3 1 iter: 14 05:44:31 -4.51 -3.52 -539.670455 2 1 iter: 15 05:45:31 -4.73 -3.69 -539.669965 2 1 iter: 16 05:46:31 -5.02 -3.71 -539.669859 2 1 iter: 17 05:47:31 -5.38 -3.76 -539.673768 2 1 iter: 18 05:48:31 -5.46 -3.43 -539.669655 3 1 iter: 19 05:49:31 -5.87 -3.84 -539.670643 3 1 iter: 20 05:50:31 -5.84 -4.06 -539.670056 3 1 iter: 21 05:51:31 -5.95 -4.21 -539.670312 2 1 iter: 22 05:52:31 -6.25 -4.37 -539.670309 2 1 iter: 23 05:53:31 -6.38 -4.45 -539.670726 2 1 iter: 24 05:54:31 -6.69 -4.09 -539.670252 2 1 iter: 25 05:55:31 -6.92 -4.47 -539.670652 2 1 iter: 26 05:56:31 -7.02 -4.34 -539.670335 2 1 iter: 27 05:57:31 -7.30 -4.66 -539.670472 2 1 iter: 28 05:58:31 -7.28 -4.53 -539.670397 2 1 iter: 29 05:59:31 -7.17 -4.81 -539.670398 2 1 iter: 30 06:00:31 -7.30 -4.73 -539.670260 2 1 iter: 31 06:01:31 -7.37 -4.51 -539.670404 2 1 iter: 32 06:02:31 -7.55 -4.96 -539.670292 2 1 Converged after 32 iterations. Dipole moment: (-65.100396, -56.449549, -0.571006) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +426.583079 Potential: -592.775284 External: +0.000000 XC: -397.665118 Entropy (-ST): -1.623750 Local: +24.998905 -------------------------- Free energy: -540.482167 Extrapolated: -539.670292 Dipole-layer corrected work functions: 5.686319, 7.418703 eV Fermi level: -6.55251 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66543 0.50379 0 340 -6.59146 0.39744 0 341 -6.53969 0.31200 0 342 -6.49475 0.23965 1 339 -6.65764 0.49401 1 340 -6.59630 0.40518 1 341 -6.55179 0.33212 1 342 -6.49951 0.24701 Gap: 0.040 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00073 -0.01522 -0.30292 1 O -0.00043 -0.00632 0.45887 2 O -0.45725 -0.00091 -0.66404 3 O 0.45674 -0.00077 -0.66493 4 O 0.00003 -0.01987 0.03486 5 O 0.01597 0.04483 -0.11842 6 O 0.01679 0.00673 -0.08409 7 O -0.01649 0.00651 -0.08209 8 O 0.08107 -0.10049 0.15120 9 O -0.05329 0.05284 0.19765 10 O -0.01885 -0.02079 0.04235 11 O 0.04889 0.03368 0.03163 12 O -0.08673 0.00631 0.16653 13 O 0.01527 0.04544 0.07236 14 O 0.00031 0.00419 -0.36070 15 O 0.00019 0.00798 0.45509 16 O -0.45009 -0.00617 -0.65836 17 O 0.45136 -0.00680 -0.65934 18 O -0.00046 0.03592 0.04959 19 O 0.00929 -0.04397 0.23746 20 O -0.02726 -0.01022 -0.04586 21 O 0.02349 -0.01015 -0.04850 22 O 0.08523 0.02208 -0.05708 23 O -0.07054 -0.06298 0.19008 24 O -0.00461 0.01114 0.02918 25 O -0.01733 -0.03178 0.08988 26 O -0.01699 0.13618 0.03971 27 O -0.11520 -0.05953 0.05299 28 O 0.09307 -0.03664 -0.03821 29 O 0.00033 0.01208 -0.35651 30 O -0.00069 -0.00528 0.48860 31 O -0.45650 0.00799 -0.65647 32 O 0.45709 0.00827 -0.65655 33 O 0.01230 0.01187 0.06638 34 O 0.03189 0.00627 0.34497 35 O -0.02344 -0.00133 -0.04894 36 O 0.02074 -0.00209 -0.05059 37 O 0.03737 -0.00842 -0.10086 38 O 0.00624 0.02899 -0.05953 39 O -0.03378 0.00251 0.09157 40 O 0.01168 0.03609 0.08172 41 O 0.01096 -0.01575 -0.00442 42 O -0.15205 0.06874 0.09950 43 O 0.07747 -0.06145 0.06521 44 O 0.00006 0.00724 1.44662 45 O 0.00078 -0.00476 1.42974 46 O 0.00122 -0.00095 1.40154 47 Ru 0.00028 -0.00060 1.62665 48 Ru 0.00061 0.01505 -2.41066 49 Ru 0.00239 0.07155 0.07650 50 Ru 0.00126 0.05825 -0.43560 51 Ru 0.01429 -0.01650 0.15640 52 Ru 0.01502 0.00723 0.03696 53 Ru 0.08194 0.23562 0.01506 54 Ru -0.10018 -0.05440 0.11686 55 Ru -0.00062 -0.00323 1.65057 56 Ru -0.00317 0.04255 -2.37493 57 Ru 0.00308 -0.07997 0.18736 58 Ru 0.00007 0.06003 -0.34402 59 Ru 0.00498 0.04557 -0.05347 60 Ru -0.00812 -0.06831 0.05288 61 Ru 0.04522 -0.32225 0.00177 62 Ru -0.00004 0.00420 1.64659 63 Ru -0.00103 -0.05862 -2.39610 64 Ru 0.00054 0.01646 0.11516 65 Ru -0.00213 -0.11520 -0.38478 66 Ru -0.01118 -0.02058 -0.07831 67 Ru -0.01583 0.10003 0.03089 68 Ru -0.10916 -0.04461 -0.10046 69 O -0.07703 -0.06712 0.06332 70 O 0.11300 0.05514 0.05050 71 O 0.06863 -0.03157 0.03749 72 O 0.05587 -0.00475 -0.03984 73 Ti -0.03847 0.07276 -0.00418 74 Ti -0.23465 -0.00906 -0.04352 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196611 0.000147 20.140461 ( 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 -0.016095 0.018581 23.328266 ( 0.0000, 0.0000, 0.0000) 9 O 3.221730 -0.012852 22.701380 ( 0.0000, 0.0000, 0.0000) 10 O 1.250332 1.552981 21.384066 ( 0.0000, 0.0000, 0.0000) 11 O 5.140316 1.550699 21.377449 ( 0.0000, 0.0000, 0.0000) 12 O 0.041631 0.034375 25.634718 ( 0.0000, 0.0000, 0.0000) 13 O 4.432851 1.570319 24.628541 ( 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 3.196955 3.107960 20.155950 ( 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 -0.018612 3.040912 23.323579 ( 0.0000, 0.0000, 0.0000) 23 O 3.214598 3.113018 22.678594 ( 0.0000, 0.0000, 0.0000) 24 O 1.235583 4.662374 21.414628 ( 0.0000, 0.0000, 0.0000) 25 O 5.163544 4.668818 21.405600 ( 0.0000, 0.0000, 0.0000) 26 O 0.043852 3.055464 25.914008 ( 0.0000, 0.0000, 0.0000) 27 O 4.487083 4.609863 24.673736 ( 0.0000, 0.0000, 0.0000) 28 O 1.943011 4.646820 24.623485 ( 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 3.195690 6.214901 20.161883 ( 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 -0.007951 6.310045 23.359711 ( 0.0000, 0.0000, 0.0000) 38 O 3.214215 6.223485 22.531139 ( 0.0000, 0.0000, 0.0000) 39 O 1.239984 7.784518 21.387073 ( 0.0000, 0.0000, 0.0000) 40 O 5.159473 7.777929 21.373779 ( 0.0000, 0.0000, 0.0000) 41 O 0.022145 6.266068 25.912952 ( 0.0000, 0.0000, 0.0000) 42 O 4.444411 7.785159 24.707083 ( 0.0000, 0.0000, 0.0000) 43 O 1.978254 7.759142 24.639858 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003321 0.007211 21.387663 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195235 1.545792 21.437038 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193669 -0.044558 24.837803 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011108 1.621237 24.618579 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003289 3.104468 21.411836 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199645 4.657410 21.427614 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203523 3.127188 24.833445 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002553 6.227038 21.438432 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200783 7.784027 21.423785 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.016909 7.780393 24.652969 ( 0.0000, 0.0000, 0.0000) 69 O 3.214870 6.182547 26.733401 ( 0.0000, 0.0000, 0.0000) 70 O 3.070687 3.002641 26.501862 ( 0.0000, 0.0000, 0.0000) 71 O 3.086548 0.135361 26.511667 ( 0.0000, 0.0000, 0.0000) 72 O 1.969334 1.567446 24.534394 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.225763 6.154629 25.090849 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.035172 4.674166 25.010942 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:04:42 -3.02 +inf -539.735023 3 1 iter: 2 06:05:42 -2.82 -2.77 -543.683246 3 1 iter: 3 06:06:42 -3.07 -1.76 -539.709414 3 1 iter: 4 06:07:41 -3.67 -2.88 -539.684053 3 1 iter: 5 06:08:41 -4.16 -3.39 -539.685071 3 1 iter: 6 06:09:41 -4.88 -3.49 -539.681786 3 1 iter: 7 06:10:41 -5.20 -3.75 -539.681057 2 1 iter: 8 06:11:40 -5.47 -3.87 -539.681410 2 1 iter: 9 06:12:40 -5.82 -3.86 -539.680687 2 1 iter: 10 06:13:40 -6.01 -3.84 -539.680836 2 1 iter: 11 06:14:40 -6.11 -4.00 -539.682005 3 1 iter: 12 06:15:40 -6.11 -3.83 -539.680818 3 1 iter: 13 06:16:39 -6.11 -4.27 -539.680674 2 1 iter: 14 06:17:39 -6.48 -4.24 -539.680823 2 1 iter: 15 06:18:39 -6.87 -4.46 -539.680721 2 1 iter: 16 06:19:39 -7.21 -4.31 -539.680742 2 1 iter: 17 06:20:39 -6.97 -4.49 -539.681401 2 1 iter: 18 06:21:39 -7.07 -4.16 -539.680794 2 1 iter: 19 06:22:39 -7.50 -4.57 -539.680809 2 1 Converged after 19 iterations. Dipole moment: (-65.101961, -56.332293, -0.572277) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +426.331485 Potential: -592.567639 External: +0.000000 XC: -397.633128 Entropy (-ST): -1.622785 Local: +24.999867 -------------------------- Free energy: -540.492201 Extrapolated: -539.680809 Dipole-layer corrected work functions: 5.686440, 7.422680 eV Fermi level: -6.55456 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66578 0.50169 0 340 -6.59177 0.39464 0 341 -6.54243 0.31314 0 342 -6.49701 0.23998 1 339 -6.65909 0.49325 1 340 -6.59690 0.40287 1 341 -6.55374 0.33197 1 342 -6.50193 0.24759 Gap: 0.038 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00056 -0.01470 -0.30313 1 O -0.00037 -0.00614 0.46110 2 O -0.45817 -0.00073 -0.66349 3 O 0.45768 -0.00059 -0.66433 4 O 0.00079 0.00239 0.01385 5 O 0.01473 0.04312 -0.07776 6 O 0.01553 0.00740 -0.08079 7 O -0.01546 0.00713 -0.07914 8 O 0.05093 -0.05534 0.11819 9 O -0.03915 0.04716 0.17371 10 O -0.00248 -0.02159 0.04181 11 O 0.02421 0.01438 0.03628 12 O -0.08017 0.04701 0.14110 13 O -0.02621 0.03906 0.06286 14 O 0.00020 0.00198 -0.36044 15 O 0.00030 0.00764 0.45825 16 O -0.45087 -0.00633 -0.65771 17 O 0.45205 -0.00692 -0.65864 18 O 0.00058 0.01780 0.02895 19 O 0.00870 -0.04014 0.23057 20 O -0.02816 -0.00848 -0.04308 21 O 0.02465 -0.00804 -0.04559 22 O 0.06726 -0.00258 -0.02694 23 O -0.05650 -0.04938 0.14774 24 O 0.00401 0.00811 0.01191 25 O -0.01226 -0.02580 0.05949 26 O -0.01677 0.06733 0.01968 27 O -0.16341 -0.03252 0.04313 28 O 0.12147 -0.02777 -0.02260 29 O 0.00020 0.01415 -0.35668 30 O -0.00075 -0.00511 0.49301 31 O -0.45747 0.00799 -0.65569 32 O 0.45805 0.00820 -0.65581 33 O 0.00437 0.01237 -0.00812 34 O 0.02933 0.00644 0.33227 35 O -0.02489 -0.00360 -0.04769 36 O 0.02249 -0.00450 -0.04848 37 O 0.02559 0.01470 -0.05685 38 O -0.00242 0.02916 0.00816 39 O -0.01610 0.01414 0.07397 40 O 0.00642 0.03445 0.07522 41 O -0.00590 0.02267 0.00933 42 O -0.14703 0.01932 0.08963 43 O 0.08184 -0.04003 0.06677 44 O 0.00006 0.00744 1.44613 45 O 0.00071 -0.00510 1.42893 46 O 0.00140 -0.00080 1.40009 47 Ru 0.00021 -0.00028 1.62776 48 Ru 0.00054 0.01511 -2.41164 49 Ru 0.00215 0.07068 0.08130 50 Ru 0.00171 0.05105 -0.43031 51 Ru 0.01495 0.00066 0.08546 52 Ru 0.00610 0.00470 0.04623 53 Ru 0.04716 0.16197 0.02219 54 Ru -0.08487 -0.07236 0.13359 55 Ru -0.00063 -0.00380 1.65120 56 Ru -0.00317 0.04259 -2.37469 57 Ru 0.00262 -0.07781 0.19341 58 Ru 0.00025 0.05904 -0.34950 59 Ru 0.01590 0.02838 -0.02999 60 Ru -0.01085 -0.03374 0.05091 61 Ru 0.00450 -0.22403 0.01308 62 Ru -0.00008 0.00447 1.64727 63 Ru -0.00112 -0.05874 -2.39584 64 Ru 0.00069 0.01548 0.14453 65 Ru -0.00215 -0.10735 -0.38057 66 Ru -0.01846 -0.01624 -0.04903 67 Ru -0.01368 0.05492 0.02815 68 Ru -0.05917 -0.05187 -0.07222 69 O -0.06957 -0.06497 0.02448 70 O 0.09942 0.03721 0.03899 71 O 0.06313 -0.01617 0.04799 72 O 0.08790 0.01354 0.01918 73 Ti -0.05260 0.03517 0.02375 74 Ti -0.16102 -0.02286 -0.07095 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196500 -0.001008 20.141784 ( 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 -0.013274 0.013997 23.336672 ( 0.0000, 0.0000, 0.0000) 9 O 3.219441 -0.009953 22.711938 ( 0.0000, 0.0000, 0.0000) 10 O 1.249560 1.552542 21.386156 ( 0.0000, 0.0000, 0.0000) 11 O 5.142994 1.552700 21.377547 ( 0.0000, 0.0000, 0.0000) 12 O 0.036351 0.030857 25.643258 ( 0.0000, 0.0000, 0.0000) 13 O 4.435089 1.570885 24.630927 ( 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 3.196783 3.109978 20.158931 ( 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 -0.016281 3.042108 23.321761 ( 0.0000, 0.0000, 0.0000) 23 O 3.211435 3.109752 22.686888 ( 0.0000, 0.0000, 0.0000) 24 O 1.235644 4.663215 21.416738 ( 0.0000, 0.0000, 0.0000) 25 O 5.163223 4.667970 21.409893 ( 0.0000, 0.0000, 0.0000) 26 O 0.042611 3.062860 25.916092 ( 0.0000, 0.0000, 0.0000) 27 O 4.484142 4.606529 24.678221 ( 0.0000, 0.0000, 0.0000) 28 O 1.943983 4.643583 24.624372 ( 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 3.196210 6.215347 20.166874 ( 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 -0.006142 6.310042 23.354844 ( 0.0000, 0.0000, 0.0000) 38 O 3.214643 6.225300 22.526715 ( 0.0000, 0.0000, 0.0000) 39 O 1.238817 7.784805 21.391071 ( 0.0000, 0.0000, 0.0000) 40 O 5.159899 7.779581 21.376617 ( 0.0000, 0.0000, 0.0000) 41 O 0.023748 6.264572 25.912885 ( 0.0000, 0.0000, 0.0000) 42 O 4.440034 7.788047 24.712192 ( 0.0000, 0.0000, 0.0000) 43 O 1.978160 7.758192 24.644626 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002614 0.006808 21.394635 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196450 1.545535 21.439628 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194188 -0.037751 24.840499 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009315 1.620914 24.623278 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002772 3.106259 21.410098 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199564 4.654633 21.432513 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202943 3.118861 24.836408 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002441 6.226562 21.434294 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200321 7.789221 21.427771 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012199 7.778245 24.652053 ( 0.0000, 0.0000, 0.0000) 69 O 3.209599 6.177387 26.740852 ( 0.0000, 0.0000, 0.0000) 70 O 3.078298 3.007941 26.506327 ( 0.0000, 0.0000, 0.0000) 71 O 3.092575 0.133196 26.515625 ( 0.0000, 0.0000, 0.0000) 72 O 1.967825 1.566317 24.540572 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.222102 6.155913 25.097484 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.024822 4.674821 25.009348 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:24:51 -2.30 +inf -539.735088 3 1 iter: 2 06:25:51 -2.93 -2.84 -540.795078 3 1 iter: 3 06:26:50 -3.23 -2.05 -539.751862 3 1 iter: 4 06:27:50 -3.92 -2.82 -539.703492 3 1 iter: 5 06:28:50 -4.43 -3.07 -539.699499 3 1 iter: 6 06:29:50 -4.58 -3.38 -539.697210 3 1 iter: 7 06:30:50 -4.86 -3.42 -539.698376 3 1 iter: 8 06:31:50 -5.14 -3.52 -539.697784 3 1 iter: 9 06:32:50 -5.31 -3.52 -539.697247 2 1 iter: 10 06:33:50 -5.27 -3.76 -539.697932 2 1 iter: 11 06:34:50 -5.36 -3.69 -539.696061 3 1 iter: 12 06:35:50 -5.96 -3.55 -539.696191 2 1 iter: 13 06:36:50 -6.06 -3.88 -539.696957 3 1 iter: 14 06:37:50 -6.49 -4.11 -539.696321 3 1 iter: 15 06:38:50 -6.82 -4.18 -539.696548 2 1 iter: 16 06:39:50 -6.89 -4.28 -539.696722 2 1 iter: 17 06:40:50 -7.04 -4.28 -539.696405 2 1 iter: 18 06:41:50 -7.08 -4.34 -539.696534 2 1 iter: 19 06:42:50 -7.23 -4.59 -539.696679 2 1 iter: 20 06:43:50 -7.43 -4.56 -539.696467 2 1 Converged after 20 iterations. Dipole moment: (-64.730012, -56.232862, -0.576862) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +425.029959 Potential: -591.485808 External: +0.000000 XC: -397.428772 Entropy (-ST): -1.620664 Local: +24.998487 -------------------------- Free energy: -540.506799 Extrapolated: -539.696467 Dipole-layer corrected work functions: 5.685993, 7.436141 eV Fermi level: -6.56107 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66913 0.49774 0 340 -6.59483 0.38908 0 341 -6.54912 0.31345 0 342 -6.50411 0.24089 1 339 -6.66474 0.49214 1 340 -6.60071 0.39855 1 341 -6.56020 0.33189 1 342 -6.50943 0.24913 Gap: 0.035 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00023 -0.01408 -0.30020 1 O -0.00014 -0.00550 0.46695 2 O -0.45769 -0.00040 -0.66334 3 O 0.45727 -0.00024 -0.66399 4 O 0.00248 0.03349 -0.01573 5 O 0.01478 0.04205 -0.01558 6 O 0.01538 0.00892 -0.07743 7 O -0.01573 0.00864 -0.07656 8 O 0.02067 0.02439 0.02039 9 O -0.03629 0.02145 0.04595 10 O 0.02577 -0.02006 0.03564 11 O -0.01555 -0.02485 0.05205 12 O -0.06251 0.06357 0.06203 13 O -0.07635 0.00635 0.04911 14 O -0.00000 -0.00025 -0.36072 15 O 0.00058 0.00733 0.46658 16 O -0.45009 -0.00632 -0.65699 17 O 0.45108 -0.00675 -0.65779 18 O 0.00268 -0.01600 -0.01487 19 O 0.00991 -0.03186 0.22227 20 O -0.03004 -0.00632 -0.04052 21 O 0.02677 -0.00574 -0.04285 22 O 0.03904 -0.05625 0.03881 23 O -0.03325 -0.01291 0.05022 24 O 0.01581 0.00801 -0.01431 25 O -0.00787 -0.01700 -0.00495 26 O -0.02829 -0.04325 -0.01234 27 O -0.18064 0.00860 0.01485 28 O 0.08999 -0.02945 -0.01202 29 O -0.00007 0.01754 -0.35910 30 O -0.00054 -0.00541 0.50401 31 O -0.45710 0.00769 -0.65515 32 O 0.45755 0.00770 -0.65530 33 O -0.00513 0.00998 -0.08755 34 O 0.02635 0.00785 0.31019 35 O -0.02632 -0.00633 -0.04763 36 O 0.02435 -0.00716 -0.04719 37 O 0.00010 0.03256 0.02596 38 O -0.01751 0.02191 0.08194 39 O 0.00049 0.02396 0.04615 40 O 0.00177 0.03099 0.07067 41 O -0.04551 0.05052 -0.00421 42 O -0.07424 -0.04140 0.05277 43 O 0.04474 0.02667 0.06880 44 O 0.00004 0.00732 1.44806 45 O 0.00058 -0.00534 1.42936 46 O 0.00171 -0.00056 1.40025 47 Ru 0.00023 -0.00046 1.62829 48 Ru 0.00046 0.01584 -2.40850 49 Ru 0.00149 0.06355 0.08244 50 Ru 0.00113 0.03389 -0.42300 51 Ru 0.01798 0.02380 -0.00682 52 Ru -0.01459 0.00239 0.08245 53 Ru -0.00715 -0.01848 0.06077 54 Ru -0.02913 -0.06774 0.09530 55 Ru -0.00053 -0.00390 1.65140 56 Ru -0.00322 0.04323 -2.37066 57 Ru 0.00163 -0.06961 0.20721 58 Ru 0.00056 0.05442 -0.36304 59 Ru 0.02860 -0.01641 0.03008 60 Ru -0.01356 0.04896 0.04826 61 Ru -0.06882 0.02777 0.04825 62 Ru -0.00005 0.00478 1.64785 63 Ru -0.00132 -0.06025 -2.39315 64 Ru 0.00063 0.01611 0.18697 65 Ru -0.00287 -0.08817 -0.37666 66 Ru -0.01585 0.00590 0.01678 67 Ru -0.00953 -0.03199 0.03846 68 Ru 0.03082 -0.01209 0.02270 69 O -0.03368 -0.04446 0.00187 70 O 0.09329 0.00066 0.02824 71 O 0.05738 0.03089 0.05869 72 O 0.07714 0.02535 0.00522 73 Ti -0.09259 -0.00657 0.05820 74 Ti -0.00069 -0.04148 -0.07583 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196467 -0.000996 20.141656 ( 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 -0.013060 0.012962 23.339008 ( 0.0000, 0.0000, 0.0000) 9 O 3.218589 -0.008907 22.717421 ( 0.0000, 0.0000, 0.0000) 10 O 1.249866 1.552280 21.387633 ( 0.0000, 0.0000, 0.0000) 11 O 5.143880 1.553416 21.376955 ( 0.0000, 0.0000, 0.0000) 12 O 0.032895 0.030490 25.646552 ( 0.0000, 0.0000, 0.0000) 13 O 4.433504 1.571373 24.632486 ( 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 3.196745 3.110561 20.159985 ( 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 -0.015949 3.041683 23.322113 ( 0.0000, 0.0000, 0.0000) 23 O 3.210191 3.108620 22.690651 ( 0.0000, 0.0000, 0.0000) 24 O 1.236139 4.663779 21.417886 ( 0.0000, 0.0000, 0.0000) 25 O 5.163349 4.667953 21.411138 ( 0.0000, 0.0000, 0.0000) 26 O 0.040946 3.064278 25.917700 ( 0.0000, 0.0000, 0.0000) 27 O 4.480453 4.606974 24.682463 ( 0.0000, 0.0000, 0.0000) 28 O 1.945048 4.642214 24.626113 ( 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 3.196251 6.215590 20.167427 ( 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 -0.005830 6.311204 23.354310 ( 0.0000, 0.0000, 0.0000) 38 O 3.214934 6.226536 22.526382 ( 0.0000, 0.0000, 0.0000) 39 O 1.238715 7.785445 21.392915 ( 0.0000, 0.0000, 0.0000) 40 O 5.160316 7.780457 21.377239 ( 0.0000, 0.0000, 0.0000) 41 O 0.024217 6.265600 25.915440 ( 0.0000, 0.0000, 0.0000) 42 O 4.436437 7.786549 24.716774 ( 0.0000, 0.0000, 0.0000) 43 O 1.978419 7.757484 24.648851 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001970 0.007104 21.396380 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197064 1.545153 21.441884 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193863 -0.036601 24.844054 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007000 1.619814 24.625986 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002025 3.106917 21.410057 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199724 4.654600 21.435176 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201571 3.116001 24.839573 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002583 6.226714 21.433461 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200383 7.790835 21.429968 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.010013 7.777177 24.652348 ( 0.0000, 0.0000, 0.0000) 69 O 3.205605 6.173163 26.748561 ( 0.0000, 0.0000, 0.0000) 70 O 3.085195 3.013084 26.510406 ( 0.0000, 0.0000, 0.0000) 71 O 3.099007 0.131275 26.519869 ( 0.0000, 0.0000, 0.0000) 72 O 1.967687 1.566606 24.548245 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.218206 6.155335 25.105181 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.020399 4.674844 25.011132 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:46:01 -2.75 +inf -539.709933 3 1 iter: 2 06:47:01 -3.24 -3.08 -540.489624 3 1 iter: 3 06:48:01 -3.56 -2.17 -539.706221 3 1 iter: 4 06:49:01 -4.48 -3.22 -539.705811 3 1 iter: 5 06:50:01 -4.86 -3.55 -539.703649 3 1 iter: 6 06:51:01 -5.15 -3.70 -539.704490 3 1 iter: 7 06:52:01 -5.47 -3.71 -539.704109 2 1 iter: 8 06:53:01 -5.66 -3.73 -539.703462 3 1 iter: 9 06:54:01 -5.74 -3.96 -539.703790 2 1 iter: 10 06:55:01 -5.77 -3.92 -539.702968 2 1 iter: 11 06:56:01 -6.03 -3.59 -539.702881 2 1 iter: 12 06:57:01 -6.40 -4.02 -539.703354 2 1 iter: 13 06:58:01 -6.83 -4.36 -539.703267 2 1 iter: 14 06:59:01 -7.26 -4.47 -539.703299 2 1 iter: 15 07:00:01 -7.13 -4.48 -539.703599 2 1 iter: 16 07:01:01 -7.19 -4.44 -539.703301 2 1 iter: 17 07:02:01 -7.38 -4.60 -539.703373 2 1 iter: 18 07:03:01 -7.55 -4.80 -539.703504 2 1 Converged after 18 iterations. Dipole moment: (-64.298990, -56.273531, -0.579053) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +424.168816 Potential: -590.775229 External: +0.000000 XC: -397.279742 Entropy (-ST): -1.619119 Local: +24.992210 -------------------------- Free energy: -540.513064 Extrapolated: -539.703504 Dipole-layer corrected work functions: 5.685912, 7.442710 eV Fermi level: -6.56431 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.67124 0.49631 0 340 -6.59686 0.38711 0 341 -6.55151 0.31202 0 342 -6.50822 0.24223 1 339 -6.66769 0.49177 1 340 -6.60307 0.39714 1 341 -6.56336 0.33174 1 342 -6.51314 0.24986 Gap: 0.034 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00011 -0.01397 -0.30013 1 O -0.00007 -0.00514 0.46912 2 O -0.45757 -0.00031 -0.66352 3 O 0.45715 -0.00014 -0.66405 4 O 0.00318 0.03210 -0.00120 5 O 0.01693 0.04250 -0.00663 6 O 0.01594 0.00993 -0.07617 7 O -0.01656 0.00975 -0.07501 8 O 0.01812 0.03246 0.01895 9 O -0.03831 0.01453 0.01783 10 O 0.02958 -0.01752 0.03108 11 O -0.02442 -0.03283 0.06712 12 O -0.04931 0.04374 0.03772 13 O -0.06061 -0.01888 0.04946 14 O -0.00005 -0.00035 -0.36110 15 O 0.00062 0.00731 0.46977 16 O -0.44977 -0.00620 -0.65696 17 O 0.45069 -0.00653 -0.65766 18 O 0.00207 -0.01890 -0.00657 19 O 0.01343 -0.02838 0.22709 20 O -0.03015 -0.00591 -0.03928 21 O 0.02694 -0.00560 -0.04165 22 O 0.03322 -0.06273 0.05728 23 O -0.02638 0.00182 0.03119 24 O 0.01293 0.00790 -0.01477 25 O -0.00809 -0.01806 -0.01432 26 O -0.02890 -0.04714 -0.01438 27 O -0.12801 0.01786 0.00118 28 O 0.02651 -0.03229 -0.01353 29 O -0.00006 0.01864 -0.35992 30 O -0.00026 -0.00577 0.50765 31 O -0.45696 0.00749 -0.65518 32 O 0.45734 0.00743 -0.65530 33 O -0.00458 0.00989 -0.07066 34 O 0.02618 0.00955 0.31295 35 O -0.02547 -0.00714 -0.04734 36 O 0.02351 -0.00772 -0.04662 37 O -0.00762 0.01744 0.03968 38 O -0.01728 0.01748 0.08855 39 O 0.00278 0.02295 0.03693 40 O -0.00325 0.03457 0.07439 41 O -0.05480 0.02610 -0.02741 42 O -0.00743 -0.03907 0.02049 43 O 0.01004 0.05055 0.08621 44 O 0.00001 0.00711 1.44848 45 O 0.00048 -0.00519 1.42878 46 O 0.00178 -0.00061 1.39973 47 Ru 0.00033 -0.00076 1.62718 48 Ru 0.00052 0.01651 -2.40892 49 Ru 0.00121 0.06176 0.08423 50 Ru 0.00014 0.03032 -0.41950 51 Ru 0.01207 0.02662 -0.02659 52 Ru -0.01469 0.00432 0.08011 53 Ru -0.01990 -0.07027 0.08508 54 Ru 0.00528 -0.04323 0.06338 55 Ru -0.00043 -0.00376 1.65012 56 Ru -0.00319 0.04389 -2.37159 57 Ru 0.00130 -0.06778 0.21870 58 Ru 0.00030 0.05238 -0.36396 59 Ru 0.02389 -0.03215 0.04879 60 Ru -0.00878 0.05295 0.03673 61 Ru -0.08327 0.11196 0.07303 62 Ru 0.00002 0.00493 1.64659 63 Ru -0.00138 -0.06166 -2.39492 64 Ru 0.00020 0.01741 0.19369 65 Ru -0.00352 -0.08426 -0.37452 66 Ru -0.01348 0.01370 0.03618 67 Ru -0.00428 -0.03773 0.03623 68 Ru 0.04603 0.00748 0.06907 69 O -0.01601 -0.02324 0.00062 70 O 0.09911 -0.01019 0.05797 71 O 0.07246 0.05144 0.07691 72 O 0.03395 0.01697 0.00254 73 Ti -0.09129 0.00642 0.07246 74 Ti 0.04132 -0.03868 -0.06389 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196287 -0.000954 20.141291 ( 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 -0.013807 0.010546 23.345977 ( 0.0000, 0.0000, 0.0000) 9 O 3.216028 -0.005635 22.736868 ( 0.0000, 0.0000, 0.0000) 10 O 1.251498 1.551827 21.392986 ( 0.0000, 0.0000, 0.0000) 11 O 5.146796 1.556073 21.373696 ( 0.0000, 0.0000, 0.0000) 12 O 0.020754 0.028008 25.656793 ( 0.0000, 0.0000, 0.0000) 13 O 4.426960 1.571946 24.637545 ( 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 3.196510 3.112516 20.164337 ( 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 -0.016241 3.039949 23.325251 ( 0.0000, 0.0000, 0.0000) 23 O 3.206515 3.105405 22.702923 ( 0.0000, 0.0000, 0.0000) 24 O 1.238243 4.666014 21.422723 ( 0.0000, 0.0000, 0.0000) 25 O 5.164223 4.668634 21.414744 ( 0.0000, 0.0000, 0.0000) 26 O 0.034409 3.067967 25.923836 ( 0.0000, 0.0000, 0.0000) 27 O 4.469366 4.611461 24.700012 ( 0.0000, 0.0000, 0.0000) 28 O 1.945368 4.637445 24.634910 ( 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 3.196307 6.216364 20.169848 ( 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 -0.005574 6.315139 23.354478 ( 0.0000, 0.0000, 0.0000) 38 O 3.216345 6.231083 22.526935 ( 0.0000, 0.0000, 0.0000) 39 O 1.239025 7.787895 21.398662 ( 0.0000, 0.0000, 0.0000) 40 O 5.161808 7.783410 21.377780 ( 0.0000, 0.0000, 0.0000) 41 O 0.026074 6.269384 25.926699 ( 0.0000, 0.0000, 0.0000) 42 O 4.425900 7.778347 24.733627 ( 0.0000, 0.0000, 0.0000) 43 O 1.976875 7.755349 24.666778 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000285 0.008561 21.400484 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199662 1.543394 21.450176 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191162 -0.037315 24.859850 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000614 1.616525 24.634566 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000744 3.108681 21.411390 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200955 4.655644 21.444937 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195351 3.110980 24.853875 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003707 6.228025 21.431989 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201275 7.795954 21.438541 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002266 7.773894 24.656889 ( 0.0000, 0.0000, 0.0000) 69 O 3.190150 6.156629 26.781543 ( 0.0000, 0.0000, 0.0000) 70 O 3.112905 3.034454 26.528336 ( 0.0000, 0.0000, 0.0000) 71 O 3.126320 0.124174 26.538051 ( 0.0000, 0.0000, 0.0000) 72 O 1.963912 1.567917 24.584621 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.202141 6.152369 25.138899 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006358 4.675565 25.020560 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:05:12 -1.54 +inf -541.349238 3 1 iter: 2 07:06:13 -1.06 -1.94 -700.937493 37 1 iter: 3 07:07:13 -1.50 -1.04 -552.410060 36 1 iter: 4 07:08:13 -1.53 -1.59 -540.181528 3 1 iter: 5 07:09:13 -2.30 -2.24 -539.959514 4 1 iter: 6 07:10:13 -2.91 -2.43 -539.806950 4 1 iter: 7 07:11:13 -2.93 -2.77 -539.779957 3 1 iter: 8 07:12:13 -3.56 -2.72 -539.747606 3 1 iter: 9 07:13:13 -3.50 -2.97 -539.760006 3 1 iter: 10 07:14:13 -3.86 -2.81 -539.728000 2 1 iter: 11 07:15:13 -4.06 -3.24 -539.737926 2 1 iter: 12 07:16:13 -4.29 -3.03 -539.734575 3 1 iter: 13 07:17:13 -4.35 -3.12 -539.723939 3 1 iter: 14 07:18:13 -4.61 -3.38 -539.723688 3 1 iter: 15 07:19:13 -4.75 -3.55 -539.724602 2 1 iter: 16 07:20:13 -4.73 -3.53 -539.722085 2 1 iter: 17 07:21:13 -5.24 -3.53 -539.722393 2 1 iter: 18 07:22:13 -5.40 -3.76 -539.722515 3 1 iter: 19 07:23:13 -5.76 -3.85 -539.721998 3 1 iter: 20 07:24:13 -5.70 -3.81 -539.722399 3 1 iter: 21 07:25:13 -5.61 -3.84 -539.723115 2 1 iter: 22 07:26:13 -5.70 -4.10 -539.722714 2 1 iter: 23 07:27:13 -5.85 -4.19 -539.723065 2 1 iter: 24 07:28:13 -6.06 -4.34 -539.723431 2 1 iter: 25 07:29:13 -6.36 -4.23 -539.723249 2 1 iter: 26 07:30:13 -6.69 -4.40 -539.723342 2 1 iter: 27 07:31:13 -7.14 -4.46 -539.723461 2 1 iter: 28 07:32:13 -7.11 -4.30 -539.723247 2 1 iter: 29 07:33:13 -7.55 -4.60 -539.723297 2 1 Converged after 29 iterations. Dipole moment: (-62.599257, -56.088983, -0.583183) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +420.891322 Potential: -588.094906 External: +0.000000 XC: -396.679792 Entropy (-ST): -1.615802 Local: +24.967980 -------------------------- Free energy: -540.531198 Extrapolated: -539.723297 Dipole-layer corrected work functions: 5.686169, 7.455497 eV Fermi level: -6.57083 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.67478 0.49250 0 340 -6.59898 0.37994 0 341 -6.55498 0.30697 0 342 -6.51713 0.24592 1 339 -6.67347 0.49081 1 340 -6.60657 0.39226 1 341 -6.56914 0.33051 1 342 -6.52090 0.25180 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00040 -0.01319 -0.29883 1 O 0.00032 -0.00252 0.47880 2 O -0.45669 -0.00013 -0.66603 3 O 0.45630 0.00003 -0.66611 4 O 0.00551 0.03789 0.02506 5 O 0.02586 0.04721 0.02652 6 O 0.01707 0.01389 -0.07457 7 O -0.01817 0.01401 -0.07324 8 O 0.01218 0.05493 0.02888 9 O -0.00614 0.01110 -0.05096 10 O 0.04498 -0.01959 0.03198 11 O -0.05010 -0.06640 0.11438 12 O -0.04480 0.03021 -0.00459 13 O -0.01773 -0.05020 0.04361 14 O -0.00009 -0.00027 -0.36116 15 O 0.00084 0.00621 0.48290 16 O -0.44855 -0.00629 -0.65866 17 O 0.44922 -0.00626 -0.65906 18 O 0.00073 -0.02960 0.00076 19 O 0.02581 -0.01592 0.24598 20 O -0.03182 -0.00538 -0.03699 21 O 0.02884 -0.00563 -0.03959 22 O 0.02129 -0.08419 0.09584 23 O 0.01600 0.03319 0.01899 24 O -0.00632 0.01275 -0.00599 25 O 0.00071 -0.01520 -0.02892 26 O -0.07296 -0.06828 -0.00300 27 O -0.03840 0.07937 -0.03810 28 O -0.09813 -0.03314 0.02370 29 O 0.00008 0.02179 -0.36125 30 O 0.00090 -0.00731 0.52169 31 O -0.45602 0.00748 -0.65753 32 O 0.45606 0.00715 -0.65749 33 O -0.00383 0.01088 -0.03334 34 O 0.02995 0.01382 0.31927 35 O -0.02374 -0.00951 -0.04871 36 O 0.02188 -0.00966 -0.04749 37 O -0.02848 0.00305 0.07614 38 O -0.01874 0.00804 0.09173 39 O 0.00653 0.00408 0.01492 40 O -0.00334 0.04128 0.08654 41 O -0.08404 -0.03387 -0.06264 42 O 0.09695 -0.06093 -0.02102 43 O -0.04588 0.11262 0.10404 44 O -0.00006 0.00775 1.45468 45 O 0.00013 -0.00596 1.43133 46 O 0.00193 -0.00069 1.40347 47 Ru 0.00072 -0.00057 1.62279 48 Ru 0.00070 0.01902 -2.40840 49 Ru -0.00019 0.05499 0.09994 50 Ru -0.00435 0.02454 -0.40792 51 Ru -0.00521 0.02593 -0.06334 52 Ru -0.01318 0.01700 0.06585 53 Ru -0.02119 -0.14804 0.12397 54 Ru 0.06437 0.01143 -0.00780 55 Ru 0.00006 -0.00418 1.64547 56 Ru -0.00296 0.04403 -2.37097 57 Ru 0.00013 -0.06266 0.27011 58 Ru -0.00156 0.04375 -0.36234 59 Ru 0.00493 -0.06313 0.07903 60 Ru -0.00133 0.04042 -0.02089 61 Ru -0.08275 0.24998 0.11959 62 Ru 0.00026 0.00512 1.64161 63 Ru -0.00145 -0.06469 -2.39791 64 Ru -0.00249 0.02322 0.23519 65 Ru -0.00622 -0.07544 -0.36820 66 Ru -0.01614 0.02958 0.08260 67 Ru 0.00275 -0.03617 0.01587 68 Ru 0.06933 0.03951 0.13118 69 O -0.03616 -0.01491 0.02678 70 O 0.10681 -0.05156 0.12178 71 O 0.05686 0.01707 0.06808 72 O -0.00976 -0.00411 0.00350 73 Ti -0.01278 0.03335 0.13171 74 Ti 0.14939 -0.06188 -0.04839 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196148 -0.000762 20.140716 ( 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 -0.015860 0.009144 23.350914 ( 0.0000, 0.0000, 0.0000) 9 O 3.214784 -0.003258 22.753629 ( 0.0000, 0.0000, 0.0000) 10 O 1.253373 1.551548 21.397818 ( 0.0000, 0.0000, 0.0000) 11 O 5.149022 1.558192 21.370120 ( 0.0000, 0.0000, 0.0000) 12 O 0.009473 0.026107 25.664060 ( 0.0000, 0.0000, 0.0000) 13 O 4.420309 1.572345 24.641927 ( 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 3.196302 3.114052 20.168162 ( 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 -0.017845 3.037952 23.328735 ( 0.0000, 0.0000, 0.0000) 23 O 3.204281 3.103321 22.713169 ( 0.0000, 0.0000, 0.0000) 24 O 1.240108 4.668113 21.427440 ( 0.0000, 0.0000, 0.0000) 25 O 5.165450 4.669797 21.417273 ( 0.0000, 0.0000, 0.0000) 26 O 0.027281 3.069826 25.930441 ( 0.0000, 0.0000, 0.0000) 27 O 4.460405 4.617430 24.717041 ( 0.0000, 0.0000, 0.0000) 28 O 1.943930 4.633431 24.644423 ( 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 3.196234 6.216991 20.171820 ( 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 -0.006003 6.319375 23.355962 ( 0.0000, 0.0000, 0.0000) 38 O 3.217896 6.235168 22.527402 ( 0.0000, 0.0000, 0.0000) 39 O 1.239694 7.790058 21.403045 ( 0.0000, 0.0000, 0.0000) 40 O 5.163339 7.785854 21.376980 ( 0.0000, 0.0000, 0.0000) 41 O 0.027785 6.273162 25.938755 ( 0.0000, 0.0000, 0.0000) 42 O 4.416971 7.769015 24.749807 ( 0.0000, 0.0000, 0.0000) 43 O 1.974682 7.753608 24.683853 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002170 0.009988 21.402622 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202235 1.541708 21.457400 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.188210 -0.040161 24.875653 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007691 1.614242 24.640758 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003112 3.110005 21.413088 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202450 4.656833 21.452848 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189543 3.108365 24.868225 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004997 6.229590 21.431811 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202480 7.800334 21.445821 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004770 7.771283 24.661742 ( 0.0000, 0.0000, 0.0000) 69 O 3.175061 6.140815 26.815043 ( 0.0000, 0.0000, 0.0000) 70 O 3.139836 3.055685 26.546479 ( 0.0000, 0.0000, 0.0000) 71 O 3.153222 0.115903 26.555719 ( 0.0000, 0.0000, 0.0000) 72 O 1.959743 1.569233 24.620757 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.188019 6.148903 25.173448 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004833 4.676139 25.032616 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:35:25 -1.55 +inf -542.573303 3 1 iter: 2 07:36:25 -0.54 -1.82 -818.394351 35 1 iter: 3 07:37:25 -1.28 -0.93 -564.523568 36 1 iter: 4 07:38:25 -1.32 -1.46 -540.263456 37 1 iter: 5 07:39:25 -2.02 -2.24 -540.057008 4 1 iter: 6 07:40:25 -2.50 -2.40 -539.850190 3 1 iter: 7 07:41:25 -2.44 -2.71 -540.000513 3 1 iter: 8 07:42:25 -3.11 -2.34 -539.765737 3 1 iter: 9 07:43:24 -3.20 -2.91 -539.783436 3 1 iter: 10 07:44:24 -3.41 -2.75 -539.732394 3 1 iter: 11 07:45:24 -3.58 -3.21 -539.741229 2 1 iter: 12 07:46:24 -3.88 -3.04 -539.748965 3 1 iter: 13 07:47:24 -4.11 -2.96 -539.736232 3 1 iter: 14 07:48:24 -4.49 -3.11 -539.731353 3 1 iter: 15 07:49:24 -4.50 -3.35 -539.731464 3 1 iter: 16 07:50:24 -4.39 -3.33 -539.726689 3 1 iter: 17 07:51:24 -4.90 -3.53 -539.726796 3 1 iter: 18 07:52:24 -5.04 -3.64 -539.729131 3 1 iter: 19 07:53:24 -5.18 -3.61 -539.726124 3 1 iter: 20 07:54:24 -5.65 -3.74 -539.726615 3 1 iter: 21 07:55:24 -5.39 -3.98 -539.726722 2 1 iter: 22 07:56:24 -5.79 -4.08 -539.726495 2 1 iter: 23 07:57:24 -5.66 -3.92 -539.726776 2 1 iter: 24 07:58:24 -5.86 -4.17 -539.728080 2 1 iter: 25 07:59:24 -6.08 -3.94 -539.727028 2 1 iter: 26 08:00:24 -6.49 -4.37 -539.727527 2 1 iter: 27 08:01:24 -6.64 -4.37 -539.727604 2 1 iter: 28 08:02:24 -6.47 -4.32 -539.727389 2 1 iter: 29 08:03:24 -6.74 -4.54 -539.727446 2 1 iter: 30 08:04:24 -6.87 -4.54 -539.727302 2 1 iter: 31 08:05:24 -6.98 -4.82 -539.727267 2 1 iter: 32 08:06:24 -7.19 -4.91 -539.727173 2 1 iter: 33 08:07:24 -7.74 -4.81 -539.727250 2 1 Converged after 33 iterations. Dipole moment: (-60.772713, -55.765111, -0.586409) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.573474 Potential: -585.368689 External: +0.000000 XC: -396.081471 Entropy (-ST): -1.613254 Local: +24.956063 -------------------------- Free energy: -540.533877 Extrapolated: -539.727250 Dipole-layer corrected work functions: 5.686336, 7.465450 eV Fermi level: -6.57589 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.67721 0.48909 0 340 -6.59957 0.37261 0 341 -6.55747 0.30272 0 342 -6.52451 0.24953 1 339 -6.67731 0.48923 1 340 -6.60877 0.38764 1 341 -6.57265 0.32793 1 342 -6.52677 0.25306 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00076 -0.01233 -0.29797 1 O 0.00071 -0.00041 0.48652 2 O -0.45814 -0.00019 -0.66501 3 O 0.45771 -0.00006 -0.66465 4 O 0.00733 0.04479 0.05568 5 O 0.03611 0.05213 0.04654 6 O 0.01670 0.01768 -0.07589 7 O -0.01867 0.01816 -0.07329 8 O 0.01376 0.06976 0.05005 9 O -0.06161 0.00218 -0.06016 10 O 0.05852 -0.01861 0.04407 11 O -0.06858 -0.09340 0.15882 12 O -0.03599 0.00593 -0.04755 13 O 0.01646 -0.05778 0.04512 14 O -0.00005 0.00022 -0.36079 15 O 0.00102 0.00528 0.49284 16 O -0.44987 -0.00627 -0.65695 17 O 0.45033 -0.00596 -0.65701 18 O -0.00068 -0.03279 0.01925 19 O 0.03924 -0.00516 0.26482 20 O -0.03405 -0.00500 -0.03740 21 O 0.03088 -0.00576 -0.03994 22 O 0.02416 -0.09285 0.11013 23 O 0.03639 0.07315 -0.05219 24 O -0.03555 0.01013 -0.00370 25 O 0.00859 -0.01534 -0.02113 26 O -0.11732 -0.08043 0.00910 27 O 0.02719 0.10526 -0.05990 28 O -0.18103 -0.03084 0.06844 29 O 0.00016 0.02393 -0.36125 30 O 0.00200 -0.00829 0.53192 31 O -0.45749 0.00762 -0.65638 32 O 0.45725 0.00709 -0.65618 33 O -0.00272 0.01297 -0.00302 34 O 0.03602 0.01710 0.32813 35 O -0.02314 -0.01190 -0.05235 36 O 0.02091 -0.01170 -0.05039 37 O -0.04603 -0.02889 0.08561 38 O -0.03112 -0.01568 0.09104 39 O 0.01424 -0.01449 0.00246 40 O -0.00718 0.04820 0.10049 41 O -0.09945 -0.10398 -0.12026 42 O 0.13933 -0.07467 -0.04634 43 O -0.13473 0.11812 0.09290 44 O -0.00017 0.00807 1.45159 45 O -0.00026 -0.00654 1.42498 46 O 0.00196 -0.00056 1.39808 47 Ru 0.00109 -0.00057 1.62885 48 Ru 0.00092 0.02099 -2.41180 49 Ru -0.00206 0.04980 0.10542 50 Ru -0.00755 0.02281 -0.40122 51 Ru -0.01722 0.02374 -0.07165 52 Ru -0.00844 0.02539 0.05698 53 Ru -0.00874 -0.17518 0.16866 54 Ru 0.10223 0.03839 -0.03194 55 Ru 0.00053 -0.00473 1.65130 56 Ru -0.00261 0.04414 -2.37404 57 Ru -0.00143 -0.06004 0.30830 58 Ru -0.00298 0.03799 -0.35858 59 Ru -0.00814 -0.07669 0.09712 60 Ru 0.00339 0.02694 -0.06686 61 Ru -0.06720 0.31840 0.20979 62 Ru 0.00049 0.00564 1.64712 63 Ru -0.00143 -0.06718 -2.40435 64 Ru -0.00538 0.02913 0.26260 65 Ru -0.00798 -0.07298 -0.36463 66 Ru -0.02040 0.03295 0.11074 67 Ru 0.00664 -0.02305 -0.00519 68 Ru 0.07343 0.05803 0.17429 69 O -0.01775 0.01412 0.01430 70 O 0.05423 -0.12338 0.00611 71 O 0.03569 0.07667 -0.02943 72 O -0.03531 -0.03048 -0.07178 73 Ti 0.08001 0.01906 -0.06080 74 Ti 0.23042 -0.06626 -0.06347 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196232 0.000021 20.141506 ( 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 -0.014406 0.010695 23.350817 ( 0.0000, 0.0000, 0.0000) 9 O 3.213811 -0.003160 22.749744 ( 0.0000, 0.0000, 0.0000) 10 O 1.253812 1.551247 21.397606 ( 0.0000, 0.0000, 0.0000) 11 O 5.147699 1.556532 21.373411 ( 0.0000, 0.0000, 0.0000) 12 O 0.011773 0.027141 25.663688 ( 0.0000, 0.0000, 0.0000) 13 O 4.421306 1.571598 24.641556 ( 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 3.196321 3.113184 20.167474 ( 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 -0.016097 3.037143 23.330024 ( 0.0000, 0.0000, 0.0000) 23 O 3.204607 3.104136 22.711152 ( 0.0000, 0.0000, 0.0000) 24 O 1.239528 4.667858 21.426209 ( 0.0000, 0.0000, 0.0000) 25 O 5.165035 4.669100 21.416597 ( 0.0000, 0.0000, 0.0000) 26 O 0.028120 3.068324 25.927812 ( 0.0000, 0.0000, 0.0000) 27 O 4.460494 4.617876 24.712209 ( 0.0000, 0.0000, 0.0000) 28 O 1.943710 4.634018 24.642979 ( 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 3.196235 6.217106 20.170525 ( 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 -0.006296 6.317631 23.356999 ( 0.0000, 0.0000, 0.0000) 38 O 3.216885 6.234262 22.530827 ( 0.0000, 0.0000, 0.0000) 39 O 1.239699 7.789538 21.402708 ( 0.0000, 0.0000, 0.0000) 40 O 5.162848 7.786134 21.379318 ( 0.0000, 0.0000, 0.0000) 41 O 0.025672 6.271431 25.934126 ( 0.0000, 0.0000, 0.0000) 42 O 4.419769 7.769745 24.745340 ( 0.0000, 0.0000, 0.0000) 43 O 1.974386 7.755436 24.681648 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001786 0.010151 21.401513 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201315 1.542434 21.457195 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189121 -0.041315 24.873873 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005168 1.613744 24.641057 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002816 3.108702 21.414228 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201907 4.657580 21.451062 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189755 3.112483 24.867079 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004244 6.229620 21.433087 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202066 7.798500 21.444790 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001971 7.772200 24.663067 ( 0.0000, 0.0000, 0.0000) 69 O 3.178128 6.144120 26.806098 ( 0.0000, 0.0000, 0.0000) 70 O 3.133967 3.048266 26.542060 ( 0.0000, 0.0000, 0.0000) 71 O 3.146639 0.120039 26.551211 ( 0.0000, 0.0000, 0.0000) 72 O 1.961236 1.569073 24.613187 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.190755 6.150378 25.163905 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000148 4.674853 25.025774 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:09:36 -2.65 +inf -540.072394 4 1 iter: 2 08:10:36 -1.99 -2.36 -570.006208 37 1 iter: 3 08:11:36 -2.24 -1.42 -539.816218 3 1 iter: 4 08:12:36 -2.82 -2.69 -539.747171 3 1 iter: 5 08:13:36 -3.50 -3.21 -539.749295 3 1 iter: 6 08:14:36 -3.95 -3.14 -539.745289 3 1 iter: 7 08:15:36 -4.65 -3.33 -539.738177 3 1 iter: 8 08:16:36 -4.87 -3.52 -539.735120 3 1 iter: 9 08:17:36 -5.05 -3.40 -539.735791 3 1 iter: 10 08:18:36 -5.36 -3.77 -539.735086 2 1 iter: 11 08:19:36 -5.61 -3.83 -539.735206 3 1 iter: 12 08:20:35 -5.80 -3.80 -539.734446 3 1 iter: 13 08:21:35 -5.85 -3.96 -539.735236 2 1 iter: 14 08:22:35 -5.99 -3.91 -539.733889 2 1 iter: 15 08:23:35 -6.12 -3.85 -539.734933 2 1 iter: 16 08:24:35 -6.44 -4.09 -539.734628 2 1 iter: 17 08:25:35 -6.53 -4.31 -539.734880 2 1 iter: 18 08:26:35 -6.98 -4.30 -539.734537 2 1 iter: 19 08:27:35 -7.29 -4.48 -539.734728 2 1 iter: 20 08:28:35 -7.25 -4.42 -539.734387 2 1 iter: 21 08:29:34 -7.44 -4.38 -539.734659 2 1 Converged after 21 iterations. Dipole moment: (-61.340693, -56.080880, -0.583368) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +418.476950 Potential: -586.107229 External: +0.000000 XC: -396.244162 Entropy (-ST): -1.614665 Local: +24.947115 -------------------------- Free energy: -540.541991 Extrapolated: -539.734659 Dipole-layer corrected work functions: 5.685375, 7.455261 eV Fermi level: -6.57032 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.67300 0.49086 0 340 -6.59651 0.37674 0 341 -6.55277 0.30416 0 342 -6.51821 0.24840 1 339 -6.67237 0.49005 1 340 -6.60474 0.39014 1 341 -6.56794 0.32937 1 342 -6.52103 0.25282 Gap: 0.029 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00068 -0.01245 -0.29940 1 O 0.00061 -0.00174 0.48350 2 O -0.45905 -0.00040 -0.66345 3 O 0.45866 -0.00027 -0.66325 4 O 0.00703 0.02448 0.05289 5 O 0.03234 0.05243 0.04126 6 O 0.01650 0.01635 -0.07669 7 O -0.01814 0.01672 -0.07494 8 O 0.01721 0.03980 0.04878 9 O -0.04251 -0.01140 -0.05479 10 O 0.04008 -0.01601 0.03719 11 O -0.04772 -0.06203 0.13073 12 O -0.03811 -0.00517 -0.02284 13 O 0.01914 -0.02428 0.04606 14 O -0.00001 0.00037 -0.36134 15 O 0.00093 0.00607 0.48844 16 O -0.45104 -0.00606 -0.65565 17 O 0.45150 -0.00582 -0.65578 18 O 0.00059 -0.02014 0.01968 19 O 0.03492 -0.01321 0.27698 20 O -0.03446 -0.00589 -0.03818 21 O 0.03161 -0.00660 -0.04059 22 O 0.00941 -0.06229 0.08226 23 O 0.02977 0.06642 -0.03167 24 O -0.03318 0.00803 0.00728 25 O 0.01065 -0.01241 -0.01477 26 O -0.10837 -0.02777 0.02230 27 O 0.04444 0.07761 -0.02841 28 O -0.15115 -0.01016 0.06175 29 O 0.00037 0.02291 -0.36153 30 O 0.00166 -0.00814 0.52693 31 O -0.45839 0.00757 -0.65489 32 O 0.45824 0.00712 -0.65473 33 O 0.00092 0.01225 0.02087 34 O 0.03203 0.01945 0.34007 35 O -0.02369 -0.00955 -0.05135 36 O 0.02183 -0.00931 -0.05023 37 O -0.03091 -0.01155 0.07155 38 O -0.02450 -0.01372 0.03627 39 O -0.00070 -0.01184 0.00378 40 O -0.00761 0.03966 0.08610 41 O -0.07875 -0.11506 -0.08699 42 O 0.13547 -0.05530 -0.05556 43 O -0.09164 0.08274 0.09423 44 O -0.00008 0.00754 1.45826 45 O -0.00014 -0.00613 1.43298 46 O 0.00186 -0.00056 1.40559 47 Ru 0.00094 -0.00110 1.63015 48 Ru 0.00075 0.02017 -2.40778 49 Ru -0.00153 0.05228 0.11816 50 Ru -0.00679 0.02699 -0.40032 51 Ru -0.01037 0.00836 -0.03619 52 Ru -0.00267 0.02859 0.04162 53 Ru 0.01334 -0.11411 0.05807 54 Ru 0.06030 0.03364 -0.04452 55 Ru 0.00039 -0.00413 1.65231 56 Ru -0.00252 0.04438 -2.37052 57 Ru -0.00100 -0.06109 0.30566 58 Ru -0.00292 0.03941 -0.35421 59 Ru -0.01514 -0.06021 0.07270 60 Ru 0.00326 0.00749 -0.04750 61 Ru -0.01107 0.18885 0.07511 62 Ru 0.00042 0.00559 1.64822 63 Ru -0.00142 -0.06642 -2.40025 64 Ru -0.00456 0.02826 0.25049 65 Ru -0.00736 -0.07720 -0.36417 66 Ru -0.01594 0.02538 0.09148 67 Ru 0.00481 -0.00586 0.00412 68 Ru 0.03731 0.05368 0.11014 69 O -0.03001 -0.00981 0.00780 70 O 0.06985 -0.06830 0.15290 71 O 0.03280 0.05245 0.07753 72 O -0.02231 -0.02871 -0.04682 73 Ti 0.06512 0.03525 0.00714 74 Ti 0.13004 -0.05822 -0.02011 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196441 0.001597 20.143366 ( 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 -0.012416 0.012612 23.354080 ( 0.0000, 0.0000, 0.0000) 9 O 3.210668 -0.002242 22.750353 ( 0.0000, 0.0000, 0.0000) 10 O 1.255755 1.550296 21.400040 ( 0.0000, 0.0000, 0.0000) 11 O 5.146041 1.554037 21.379305 ( 0.0000, 0.0000, 0.0000) 12 O 0.009476 0.027882 25.666314 ( 0.0000, 0.0000, 0.0000) 13 O 4.420509 1.570778 24.643946 ( 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 3.196306 3.112309 20.168335 ( 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 -0.013737 3.034207 23.334211 ( 0.0000, 0.0000, 0.0000) 23 O 3.204319 3.105483 22.712096 ( 0.0000, 0.0000, 0.0000) 24 O 1.238768 4.668439 21.426392 ( 0.0000, 0.0000, 0.0000) 25 O 5.165041 4.668159 21.416694 ( 0.0000, 0.0000, 0.0000) 26 O 0.024462 3.067103 25.927178 ( 0.0000, 0.0000, 0.0000) 27 O 4.457102 4.621371 24.711553 ( 0.0000, 0.0000, 0.0000) 28 O 1.941123 4.632985 24.645403 ( 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 3.196265 6.217800 20.169800 ( 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 -0.007162 6.316788 23.359795 ( 0.0000, 0.0000, 0.0000) 38 O 3.215483 6.234357 22.535865 ( 0.0000, 0.0000, 0.0000) 39 O 1.239709 7.789489 21.404438 ( 0.0000, 0.0000, 0.0000) 40 O 5.162600 7.788325 21.384429 ( 0.0000, 0.0000, 0.0000) 41 O 0.021940 6.268211 25.930382 ( 0.0000, 0.0000, 0.0000) 42 O 4.421988 7.766716 24.744445 ( 0.0000, 0.0000, 0.0000) 43 O 1.971996 7.758478 24.686764 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001936 0.010974 21.400993 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200936 1.543426 21.460746 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189910 -0.044803 24.877568 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003732 1.612345 24.643673 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003082 3.106475 21.417498 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201620 4.659036 21.451187 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187985 3.118862 24.871447 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003259 6.230554 21.436062 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201861 7.797775 21.446478 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000375 7.773289 24.667948 ( 0.0000, 0.0000, 0.0000) 69 O 3.176052 6.142314 26.805768 ( 0.0000, 0.0000, 0.0000) 70 O 3.137423 3.044735 26.545830 ( 0.0000, 0.0000, 0.0000) 71 O 3.148062 0.123943 26.553504 ( 0.0000, 0.0000, 0.0000) 72 O 1.962069 1.568824 24.614203 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.190268 6.151859 25.162983 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003966 4.672057 25.019871 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:31:46 -2.62 +inf -539.866432 3 1 iter: 2 08:32:46 -2.31 -2.50 -551.924239 4 1 iter: 3 08:33:46 -2.52 -1.58 -539.836380 4 1 iter: 4 08:34:46 -3.26 -2.63 -539.771667 4 1 iter: 5 08:35:46 -3.81 -3.00 -539.746491 3 1 iter: 6 08:36:46 -4.21 -3.47 -539.744119 2 1 iter: 7 08:37:45 -4.81 -3.52 -539.744628 2 1 iter: 8 08:38:45 -4.97 -3.63 -539.744500 3 1 iter: 9 08:39:45 -5.15 -3.71 -539.743457 2 1 iter: 10 08:40:45 -5.54 -3.79 -539.743563 2 1 iter: 11 08:41:45 -5.69 -3.84 -539.746214 3 1 iter: 12 08:42:44 -5.78 -3.57 -539.743682 2 1 iter: 13 08:43:44 -5.82 -4.12 -539.743478 2 1 iter: 14 08:44:44 -6.17 -4.19 -539.743354 2 1 iter: 15 08:45:44 -6.61 -4.34 -539.743431 2 1 iter: 16 08:46:44 -6.86 -4.41 -539.743319 2 1 iter: 17 08:47:44 -6.87 -4.36 -539.744102 2 1 iter: 18 08:48:44 -6.94 -4.15 -539.743470 2 1 iter: 19 08:49:43 -7.31 -4.49 -539.743608 2 1 iter: 20 08:50:43 -7.37 -4.57 -539.743580 2 1 iter: 21 08:51:43 -7.35 -4.79 -539.743648 2 1 iter: 22 08:52:43 -7.65 -4.81 -539.743535 2 1 Converged after 22 iterations. Dipole moment: (-61.290373, -56.405286, -0.579819) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +418.220211 Potential: -585.919866 External: +0.000000 XC: -396.185453 Entropy (-ST): -1.616919 Local: +24.950032 -------------------------- Free energy: -540.551995 Extrapolated: -539.743535 Dipole-layer corrected work functions: 5.686206, 7.445327 eV Fermi level: -6.56577 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66917 0.49180 0 340 -6.59383 0.37981 0 341 -6.54912 0.30565 0 342 -6.51309 0.24751 1 339 -6.66774 0.48994 1 340 -6.60122 0.39181 1 341 -6.56369 0.32988 1 342 -6.51632 0.25255 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00045 -0.01174 -0.30137 1 O 0.00061 -0.00233 0.48834 2 O -0.45801 -0.00044 -0.66416 3 O 0.45764 -0.00033 -0.66403 4 O 0.00526 0.01319 0.05964 5 O 0.03046 0.05471 0.05317 6 O 0.01522 0.01625 -0.07847 7 O -0.01712 0.01659 -0.07655 8 O 0.02919 0.01760 0.03606 9 O -0.04102 -0.02313 -0.02126 10 O 0.02314 -0.00798 0.03162 11 O -0.02460 -0.02627 0.10536 12 O -0.01770 -0.01418 -0.00130 13 O 0.03822 0.00221 0.04372 14 O -0.00002 -0.00029 -0.36065 15 O 0.00090 0.00656 0.49007 16 O -0.45020 -0.00612 -0.65677 17 O 0.45052 -0.00589 -0.65688 18 O 0.00085 -0.01096 0.01538 19 O 0.03362 -0.02228 0.30553 20 O -0.03494 -0.00707 -0.03888 21 O 0.03225 -0.00748 -0.04048 22 O 0.00350 0.00123 0.03699 23 O 0.01881 0.06590 -0.02046 24 O -0.03503 0.00183 0.01715 25 O 0.01065 -0.00725 -0.00080 26 O -0.08866 -0.00345 0.03315 27 O 0.05221 0.05104 -0.03402 28 O -0.11940 0.02126 0.05187 29 O 0.00069 0.02218 -0.35962 30 O 0.00155 -0.00865 0.52675 31 O -0.45719 0.00764 -0.65590 32 O 0.45704 0.00723 -0.65577 33 O 0.00539 0.01350 0.04877 34 O 0.02860 0.02370 0.36151 35 O -0.02392 -0.00718 -0.05179 36 O 0.02198 -0.00703 -0.05058 37 O -0.01851 -0.02331 0.05197 38 O -0.02004 -0.01716 -0.01239 39 O -0.00773 -0.01586 -0.00248 40 O -0.01950 0.02450 0.06972 41 O -0.05108 -0.10376 -0.06244 42 O 0.09286 -0.03655 -0.04673 43 O -0.05590 0.03096 0.10785 44 O 0.00002 0.00798 1.45161 45 O -0.00017 -0.00637 1.42702 46 O 0.00167 -0.00107 1.40005 47 Ru 0.00077 -0.00074 1.62818 48 Ru 0.00055 0.02009 -2.40997 49 Ru -0.00181 0.05829 0.14060 50 Ru -0.00539 0.03668 -0.39781 51 Ru -0.00627 -0.00662 0.02352 52 Ru 0.00268 0.02038 0.01293 53 Ru 0.01619 0.01582 0.00333 54 Ru 0.01093 0.03461 -0.04449 55 Ru 0.00034 -0.00408 1.64949 56 Ru -0.00205 0.04381 -2.37238 57 Ru -0.00155 -0.06527 0.31979 58 Ru -0.00269 0.03961 -0.34136 59 Ru -0.01684 -0.02177 0.03285 60 Ru 0.00211 -0.03233 -0.03986 61 Ru 0.04865 -0.00922 0.03297 62 Ru 0.00037 0.00521 1.64495 63 Ru -0.00132 -0.06557 -2.40139 64 Ru -0.00533 0.02931 0.24851 65 Ru -0.00553 -0.08667 -0.36206 66 Ru -0.00553 0.00159 0.06441 67 Ru -0.00264 0.03786 -0.00104 68 Ru -0.01258 0.02262 0.02911 69 O -0.01483 0.00496 -0.02790 70 O 0.05225 -0.07306 0.13514 71 O 0.03417 0.03394 0.08853 72 O -0.02404 -0.01659 -0.03249 73 Ti 0.07672 0.04435 0.05240 74 Ti 0.01190 -0.03123 0.00522 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196792 0.003712 20.147041 ( 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 -0.008507 0.014229 23.360669 ( 0.0000, 0.0000, 0.0000) 9 O 3.205203 -0.000919 22.753044 ( 0.0000, 0.0000, 0.0000) 10 O 1.258422 1.548785 21.404144 ( 0.0000, 0.0000, 0.0000) 11 O 5.144105 1.550842 21.388984 ( 0.0000, 0.0000, 0.0000) 12 O 0.004944 0.027994 25.671507 ( 0.0000, 0.0000, 0.0000) 13 O 4.420836 1.569954 24.648576 ( 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 3.196299 3.111370 20.170060 ( 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 -0.010019 3.030922 23.339301 ( 0.0000, 0.0000, 0.0000) 23 O 3.203327 3.107656 22.714781 ( 0.0000, 0.0000, 0.0000) 24 O 1.237187 4.669325 21.427171 ( 0.0000, 0.0000, 0.0000) 25 O 5.165063 4.666514 21.417757 ( 0.0000, 0.0000, 0.0000) 26 O 0.018021 3.066989 25.927535 ( 0.0000, 0.0000, 0.0000) 27 O 4.452512 4.625116 24.710423 ( 0.0000, 0.0000, 0.0000) 28 O 1.936428 4.631205 24.648870 ( 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 3.196509 6.219073 20.170587 ( 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 -0.008071 6.315368 23.362871 ( 0.0000, 0.0000, 0.0000) 38 O 3.213341 6.234570 22.540392 ( 0.0000, 0.0000, 0.0000) 39 O 1.239228 7.789271 21.407587 ( 0.0000, 0.0000, 0.0000) 40 O 5.161882 7.791933 21.393197 ( 0.0000, 0.0000, 0.0000) 41 O 0.016586 6.262283 25.924056 ( 0.0000, 0.0000, 0.0000) 42 O 4.425101 7.763468 24.743704 ( 0.0000, 0.0000, 0.0000) 43 O 1.968335 7.762765 24.696196 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002216 0.011819 21.402818 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200635 1.544942 21.466201 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191064 -0.046428 24.882924 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002174 1.611176 24.647229 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003338 3.103820 21.421584 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201131 4.659524 21.451832 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.186348 3.123984 24.878477 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001859 6.231443 21.439873 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201280 7.798875 21.449428 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000476 7.774469 24.673879 ( 0.0000, 0.0000, 0.0000) 69 O 3.172562 6.139598 26.805434 ( 0.0000, 0.0000, 0.0000) 70 O 3.144302 3.039452 26.552872 ( 0.0000, 0.0000, 0.0000) 71 O 3.151699 0.129076 26.558499 ( 0.0000, 0.0000, 0.0000) 72 O 1.962640 1.568050 24.614122 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.190332 6.154847 25.164171 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006268 4.668106 25.012017 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:54:55 -2.39 +inf -539.754573 3 1 iter: 2 08:55:55 -3.26 -3.02 -539.789235 3 1 iter: 3 08:56:55 -3.66 -2.80 -539.851181 3 1 iter: 4 08:57:55 -3.95 -2.53 -539.754650 3 1 iter: 5 08:58:55 -4.47 -3.25 -539.748745 3 1 iter: 6 08:59:55 -4.73 -3.39 -539.749232 2 1 iter: 7 09:00:55 -4.91 -3.58 -539.749623 2 1 iter: 8 09:01:55 -5.12 -3.64 -539.750259 2 1 iter: 9 09:02:55 -5.29 -3.64 -539.748778 2 1 iter: 10 09:03:55 -5.24 -3.54 -539.754313 2 1 iter: 11 09:04:55 -5.48 -3.41 -539.749171 3 1 iter: 12 09:05:55 -5.86 -3.95 -539.749810 3 1 iter: 13 09:06:54 -6.21 -4.09 -539.749343 2 1 iter: 14 09:07:54 -6.55 -4.25 -539.749367 2 1 iter: 15 09:08:54 -6.74 -4.31 -539.749219 2 1 iter: 16 09:09:54 -6.68 -4.25 -539.750376 2 1 iter: 17 09:10:54 -6.53 -3.89 -539.749082 2 1 iter: 18 09:11:54 -6.99 -4.26 -539.749469 2 1 iter: 19 09:12:54 -7.06 -4.54 -539.749259 2 1 iter: 20 09:13:54 -7.16 -4.64 -539.749300 2 1 iter: 21 09:14:54 -7.48 -4.84 -539.749317 2 1 Converged after 21 iterations. Dipole moment: (-60.976896, -56.857795, -0.577384) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.616280 Potential: -585.430425 External: +0.000000 XC: -396.075728 Entropy (-ST): -1.619258 Local: +24.950185 -------------------------- Free energy: -540.558946 Extrapolated: -539.749317 Dipole-layer corrected work functions: 5.686252, 7.437986 eV Fermi level: -6.56212 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66598 0.49239 0 340 -6.59114 0.38137 0 341 -6.54648 0.30733 0 342 -6.50896 0.24677 1 339 -6.66365 0.48937 1 340 -6.59818 0.39280 1 341 -6.56024 0.33020 1 342 -6.51242 0.25216 Gap: 0.031 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00028 -0.01101 -0.30381 1 O 0.00064 -0.00332 0.49429 2 O -0.45823 -0.00073 -0.66353 3 O 0.45790 -0.00067 -0.66350 4 O 0.00389 -0.00188 0.05806 5 O 0.02554 0.05821 0.08723 6 O 0.01415 0.01555 -0.08032 7 O -0.01603 0.01571 -0.07915 8 O 0.00497 -0.00371 -0.03114 9 O -0.00833 -0.04007 0.01438 10 O -0.01450 0.00551 0.01363 11 O 0.00444 0.00686 0.04792 12 O 0.00893 -0.01175 0.00980 13 O 0.03616 0.03897 0.03988 14 O -0.00000 -0.00166 -0.36067 15 O 0.00093 0.00678 0.49285 16 O -0.45077 -0.00615 -0.65648 17 O 0.45082 -0.00590 -0.65658 18 O 0.00188 0.00050 0.00551 19 O 0.02976 -0.03720 0.34641 20 O -0.03681 -0.00759 -0.03926 21 O 0.03486 -0.00761 -0.03976 22 O -0.00357 0.05735 -0.02377 23 O 0.01283 0.05245 -0.01378 24 O -0.03352 -0.00641 0.03013 25 O 0.01219 0.00210 0.01441 26 O -0.04458 0.01527 0.04181 27 O 0.05020 0.02144 -0.02436 28 O -0.02201 0.05343 0.05339 29 O 0.00101 0.02182 -0.35855 30 O 0.00141 -0.00865 0.52720 31 O -0.45735 0.00793 -0.65544 32 O 0.45722 0.00755 -0.65536 33 O 0.00992 0.01421 0.06170 34 O 0.02108 0.03115 0.39260 35 O -0.02553 -0.00400 -0.05149 36 O 0.02408 -0.00376 -0.05050 37 O -0.00584 -0.00845 0.03267 38 O -0.02522 -0.01410 -0.06264 39 O -0.02040 -0.01788 -0.01320 40 O -0.02167 -0.03295 0.02114 41 O -0.01621 -0.08877 -0.00271 42 O 0.00743 0.01427 -0.01966 43 O 0.01868 -0.03191 0.12089 44 O 0.00018 0.00823 1.44975 45 O -0.00015 -0.00743 1.42649 46 O 0.00143 -0.00075 1.39921 47 Ru 0.00053 -0.00066 1.62969 48 Ru 0.00027 0.01951 -2.41043 49 Ru -0.00190 0.06430 0.17434 50 Ru -0.00410 0.04305 -0.38970 51 Ru 0.00358 -0.01810 0.06699 52 Ru 0.00501 0.01475 -0.01789 53 Ru 0.02139 0.10107 -0.02131 54 Ru -0.04452 0.01981 -0.01406 55 Ru 0.00028 -0.00428 1.64964 56 Ru -0.00138 0.04355 -2.37156 57 Ru -0.00226 -0.06896 0.33441 58 Ru -0.00303 0.04125 -0.32688 59 Ru -0.01788 0.01001 -0.00445 60 Ru -0.00239 -0.02544 -0.01853 61 Ru 0.09920 -0.14932 0.00623 62 Ru 0.00030 0.00537 1.64460 63 Ru -0.00123 -0.06457 -2.40033 64 Ru -0.00567 0.03131 0.25787 65 Ru -0.00377 -0.09359 -0.35455 66 Ru 0.00133 -0.01518 0.03927 67 Ru -0.01223 0.02963 0.00297 68 Ru -0.04610 -0.01175 -0.05064 69 O 0.00010 0.02275 0.01595 70 O 0.02460 -0.03104 0.05259 71 O 0.05310 0.00110 0.08522 72 O -0.00100 0.01022 0.01175 73 Ti 0.05292 0.02685 0.00763 74 Ti -0.10565 -0.01156 0.04344 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196981 0.004464 20.148996 ( 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 -0.007791 0.014279 23.363268 ( 0.0000, 0.0000, 0.0000) 9 O 3.203000 -0.000809 22.757168 ( 0.0000, 0.0000, 0.0000) 10 O 1.259430 1.548261 21.406567 ( 0.0000, 0.0000, 0.0000) 11 O 5.143842 1.550076 21.392355 ( 0.0000, 0.0000, 0.0000) 12 O 0.001097 0.027609 25.673975 ( 0.0000, 0.0000, 0.0000) 13 O 4.420413 1.570341 24.651778 ( 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 3.196314 3.111337 20.171357 ( 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 -0.009357 3.030081 23.340869 ( 0.0000, 0.0000, 0.0000) 23 O 3.202901 3.108958 22.717062 ( 0.0000, 0.0000, 0.0000) 24 O 1.236366 4.669867 21.428653 ( 0.0000, 0.0000, 0.0000) 25 O 5.165525 4.666189 21.418788 ( 0.0000, 0.0000, 0.0000) 26 O 0.013474 3.067382 25.930089 ( 0.0000, 0.0000, 0.0000) 27 O 4.450336 4.627262 24.712706 ( 0.0000, 0.0000, 0.0000) 28 O 1.934044 4.630396 24.652352 ( 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 3.196694 6.219828 20.172105 ( 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 -0.008598 6.315895 23.364363 ( 0.0000, 0.0000, 0.0000) 38 O 3.212541 6.235144 22.539980 ( 0.0000, 0.0000, 0.0000) 39 O 1.238868 7.789330 21.409185 ( 0.0000, 0.0000, 0.0000) 40 O 5.161646 7.793070 21.396249 ( 0.0000, 0.0000, 0.0000) 41 O 0.014910 6.259677 25.924035 ( 0.0000, 0.0000, 0.0000) 42 O 4.424504 7.761313 24.746550 ( 0.0000, 0.0000, 0.0000) 43 O 1.966803 7.763541 24.704042 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002636 0.012102 21.404780 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201096 1.545370 21.469059 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191063 -0.046001 24.887925 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003480 1.611144 24.648796 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003543 3.103304 21.423059 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201221 4.659357 21.452925 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185985 3.123277 24.884353 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001625 6.231786 21.441729 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201145 7.800634 21.451498 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001154 7.774318 24.675814 ( 0.0000, 0.0000, 0.0000) 69 O 3.168770 6.136460 26.812224 ( 0.0000, 0.0000, 0.0000) 70 O 3.152204 3.041351 26.558567 ( 0.0000, 0.0000, 0.0000) 71 O 3.159128 0.128822 26.564285 ( 0.0000, 0.0000, 0.0000) 72 O 1.962080 1.567978 24.619060 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.189156 6.155307 25.170710 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003702 4.666672 25.013428 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:17:05 -2.73 +inf -539.765136 3 1 iter: 2 09:18:05 -2.92 -2.92 -541.641476 3 1 iter: 3 09:19:06 -3.15 -1.97 -539.782138 3 1 iter: 4 09:20:05 -3.76 -2.84 -539.760337 3 1 iter: 5 09:21:05 -4.79 -3.19 -539.755495 3 1 iter: 6 09:22:05 -5.22 -3.65 -539.754068 2 1 iter: 7 09:23:05 -5.33 -3.64 -539.753436 3 1 iter: 8 09:24:05 -5.42 -3.84 -539.753895 2 1 iter: 9 09:25:05 -5.78 -3.83 -539.752300 2 1 iter: 10 09:26:04 -5.75 -3.61 -539.753936 2 1 iter: 11 09:27:04 -5.75 -3.88 -539.753278 2 1 iter: 12 09:28:04 -5.80 -4.20 -539.752645 3 1 iter: 13 09:29:04 -6.34 -4.05 -539.753213 3 1 iter: 14 09:30:04 -6.74 -4.42 -539.752977 2 1 iter: 15 09:31:04 -7.00 -4.29 -539.753067 2 1 iter: 16 09:32:04 -6.99 -4.41 -539.753840 2 1 iter: 17 09:33:04 -6.82 -4.06 -539.753306 2 1 iter: 18 09:34:04 -7.13 -4.71 -539.753127 2 1 iter: 19 09:35:03 -7.11 -4.62 -539.753391 2 1 iter: 20 09:36:03 -7.47 -4.83 -539.753212 2 1 Converged after 20 iterations. Dipole moment: (-60.294901, -56.933429, -0.577564) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +416.810354 Potential: -584.777162 External: +0.000000 XC: -395.928010 Entropy (-ST): -1.618635 Local: +24.950924 -------------------------- Free energy: -540.562530 Extrapolated: -539.753212 Dipole-layer corrected work functions: 5.686318, 7.438597 eV Fermi level: -6.56246 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66574 0.49164 0 340 -6.59024 0.37934 0 341 -6.54640 0.30663 0 342 -6.50938 0.24689 1 339 -6.66359 0.48885 1 340 -6.59780 0.39163 1 341 -6.56027 0.32968 1 342 -6.51245 0.25168 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.01090 -0.30493 1 O 0.00063 -0.00298 0.49824 2 O -0.45837 -0.00057 -0.66363 3 O 0.45803 -0.00053 -0.66360 4 O 0.00409 -0.00531 0.04711 5 O 0.02447 0.06072 0.11068 6 O 0.01396 0.01561 -0.07758 7 O -0.01559 0.01561 -0.07710 8 O -0.00801 -0.00104 -0.04182 9 O 0.01554 -0.03791 -0.00557 10 O -0.02835 0.01272 -0.00295 11 O 0.00575 0.00641 0.04150 12 O 0.01618 -0.00602 0.00804 13 O 0.02487 0.03359 0.04170 14 O 0.00000 -0.00178 -0.36177 15 O 0.00100 0.00685 0.49617 16 O -0.45089 -0.00630 -0.65642 17 O 0.45081 -0.00599 -0.65650 18 O 0.00244 0.00110 0.00352 19 O 0.02879 -0.04376 0.36170 20 O -0.03785 -0.00696 -0.03695 21 O 0.03646 -0.00709 -0.03738 22 O -0.00822 0.06054 -0.02741 23 O 0.01514 0.03861 -0.02124 24 O -0.02902 -0.00699 0.03105 25 O 0.00619 0.00664 0.01932 26 O -0.02115 0.00280 0.03968 27 O 0.03857 0.01007 -0.03195 28 O 0.01761 0.04253 0.05920 29 O 0.00095 0.02173 -0.35900 30 O 0.00148 -0.00918 0.52952 31 O -0.45748 0.00790 -0.65555 32 O 0.45732 0.00750 -0.65549 33 O 0.01140 0.01568 0.05103 34 O 0.01780 0.03490 0.40509 35 O -0.02629 -0.00355 -0.04834 36 O 0.02542 -0.00295 -0.04778 37 O -0.00592 -0.01330 0.02275 38 O -0.02845 -0.01285 -0.04935 39 O -0.01973 -0.01926 -0.01636 40 O -0.00907 -0.05462 0.00715 41 O -0.02059 -0.06530 0.01655 42 O -0.01257 0.03378 -0.01790 43 O 0.04174 -0.03323 0.08808 44 O 0.00019 0.00856 1.44915 45 O -0.00019 -0.00791 1.42549 46 O 0.00128 -0.00082 1.39819 47 Ru 0.00054 -0.00027 1.63065 48 Ru 0.00025 0.02022 -2.41028 49 Ru -0.00170 0.06601 0.19079 50 Ru -0.00458 0.04289 -0.38246 51 Ru -0.00016 -0.01792 0.05118 52 Ru 0.00250 0.01196 -0.02159 53 Ru 0.01123 0.08113 -0.01164 54 Ru -0.03773 0.01534 0.00358 55 Ru 0.00037 -0.00426 1.65037 56 Ru -0.00109 0.04329 -2.37072 57 Ru -0.00262 -0.07093 0.34351 58 Ru -0.00396 0.04226 -0.32082 59 Ru -0.01687 0.01159 -0.01407 60 Ru -0.00424 -0.01143 -0.01525 61 Ru 0.07916 -0.10956 -0.03078 62 Ru 0.00034 0.00499 1.64504 63 Ru -0.00114 -0.06505 -2.39927 64 Ru -0.00516 0.03363 0.27189 65 Ru -0.00418 -0.09446 -0.34668 66 Ru -0.00143 -0.01557 0.02539 67 Ru -0.01315 0.00987 0.00091 68 Ru -0.03363 -0.01874 -0.04996 69 O 0.00624 0.04421 -0.01222 70 O 0.03764 -0.02799 0.06072 71 O 0.04947 -0.00058 0.07389 72 O 0.00686 0.02521 0.03743 73 Ti 0.03336 0.00968 -0.00541 74 Ti -0.08579 -0.01432 0.03321 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197397 0.005494 20.152606 ( 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 -0.007930 0.014418 23.365541 ( 0.0000, 0.0000, 0.0000) 9 O 3.200668 -0.001841 22.763282 ( 0.0000, 0.0000, 0.0000) 10 O 1.260297 1.547862 21.410017 ( 0.0000, 0.0000, 0.0000) 11 O 5.143484 1.549006 21.397795 ( 0.0000, 0.0000, 0.0000) 12 O -0.005006 0.027290 25.676695 ( 0.0000, 0.0000, 0.0000) 13 O 4.419529 1.571727 24.657894 ( 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 3.196431 3.111297 20.173352 ( 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 -0.009441 3.029877 23.342487 ( 0.0000, 0.0000, 0.0000) 23 O 3.202992 3.111983 22.719666 ( 0.0000, 0.0000, 0.0000) 24 O 1.234550 4.670550 21.431770 ( 0.0000, 0.0000, 0.0000) 25 O 5.166510 4.666152 21.420611 ( 0.0000, 0.0000, 0.0000) 26 O 0.005528 3.067233 25.935960 ( 0.0000, 0.0000, 0.0000) 27 O 4.447857 4.630948 24.716434 ( 0.0000, 0.0000, 0.0000) 28 O 1.930849 4.629883 24.659563 ( 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 3.197166 6.221326 20.175171 ( 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 -0.009799 6.317102 23.367289 ( 0.0000, 0.0000, 0.0000) 38 O 3.210869 6.235837 22.537557 ( 0.0000, 0.0000, 0.0000) 39 O 1.238054 7.789109 21.410965 ( 0.0000, 0.0000, 0.0000) 40 O 5.161411 7.793238 21.400136 ( 0.0000, 0.0000, 0.0000) 41 O 0.012051 6.255153 25.925979 ( 0.0000, 0.0000, 0.0000) 42 O 4.422590 7.758321 24.751813 ( 0.0000, 0.0000, 0.0000) 43 O 1.965499 7.763768 24.718033 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003200 0.012210 21.408107 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202005 1.546118 21.472901 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190801 -0.044424 24.896674 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006781 1.611815 24.650683 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003519 3.102863 21.424833 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201451 4.658990 21.453990 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.186617 3.120429 24.893256 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001368 6.232065 21.445292 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200857 7.803450 21.454344 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004541 7.773632 24.677552 ( 0.0000, 0.0000, 0.0000) 69 O 3.162562 6.132441 26.824606 ( 0.0000, 0.0000, 0.0000) 70 O 3.167094 3.045500 26.569628 ( 0.0000, 0.0000, 0.0000) 71 O 3.173694 0.127075 26.575577 ( 0.0000, 0.0000, 0.0000) 72 O 1.961297 1.568665 24.628638 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.187822 6.155276 25.182856 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001773 4.664201 25.019225 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:38:15 -2.24 +inf -539.846117 3 1 iter: 2 09:39:15 -2.32 -2.59 -548.477828 4 1 iter: 3 09:40:15 -2.50 -1.65 -539.885323 3 1 iter: 4 09:41:15 -3.14 -2.53 -539.832734 4 1 iter: 5 09:42:15 -4.06 -2.68 -539.769331 3 1 iter: 6 09:43:15 -4.50 -3.27 -539.762868 3 1 iter: 7 09:44:14 -4.66 -3.36 -539.758711 3 1 iter: 8 09:45:14 -4.78 -3.44 -539.770825 3 1 iter: 9 09:46:14 -5.03 -3.16 -539.758518 3 1 iter: 10 09:47:14 -5.34 -3.64 -539.759420 2 1 iter: 11 09:48:14 -5.39 -3.59 -539.759089 3 1 iter: 12 09:49:14 -5.38 -3.72 -539.757260 3 1 iter: 13 09:50:13 -5.47 -3.75 -539.757645 2 1 iter: 14 09:51:13 -5.96 -4.01 -539.758744 2 1 iter: 15 09:52:18 -6.12 -3.98 -539.757518 2 1 iter: 16 09:53:18 -6.54 -3.95 -539.757825 2 1 iter: 17 09:54:17 -6.61 -4.19 -539.758121 2 1 iter: 18 09:55:17 -6.84 -4.18 -539.757719 2 1 iter: 19 09:56:17 -6.72 -4.10 -539.758227 2 1 iter: 20 09:57:17 -6.43 -4.45 -539.758474 2 1 iter: 21 09:58:16 -7.04 -4.52 -539.758124 2 1 iter: 22 09:59:16 -6.81 -4.46 -539.758449 2 1 iter: 23 10:00:16 -7.17 -4.59 -539.758450 2 1 iter: 24 10:01:16 -7.37 -4.71 -539.758199 2 1 iter: 25 10:02:15 -7.70 -4.88 -539.758393 2 1 Converged after 25 iterations. Dipole moment: (-58.836236, -56.977614, -0.581231) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +415.234925 Potential: -583.497908 External: +0.000000 XC: -395.641167 Entropy (-ST): -1.616559 Local: +24.954036 -------------------------- Free energy: -540.566673 Extrapolated: -539.758393 Dipole-layer corrected work functions: 5.685806, 7.449211 eV Fermi level: -6.56751 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.67020 0.49088 0 340 -6.59285 0.37534 0 341 -6.54956 0.30349 0 342 -6.51477 0.24742 1 339 -6.66842 0.48856 1 340 -6.60183 0.38998 1 341 -6.56505 0.32924 1 342 -6.51677 0.25054 Gap: 0.028 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 -0.01150 -0.30476 1 O 0.00053 -0.00335 0.50530 2 O -0.45761 -0.00063 -0.66373 3 O 0.45723 -0.00061 -0.66363 4 O 0.00123 -0.01358 0.01312 5 O 0.02338 0.06298 0.14011 6 O 0.01366 0.01530 -0.07520 7 O -0.01506 0.01512 -0.07460 8 O -0.01427 -0.00122 -0.03326 9 O 0.04013 -0.02062 -0.04113 10 O -0.04094 0.01783 -0.02017 11 O 0.00741 0.00564 0.03585 12 O 0.02830 -0.00468 -0.00747 13 O 0.00572 0.01687 0.02671 14 O 0.00018 -0.00141 -0.36176 15 O 0.00113 0.00731 0.50203 16 O -0.45010 -0.00607 -0.65629 17 O 0.44985 -0.00572 -0.65637 18 O 0.00290 0.00525 0.00173 19 O 0.02736 -0.04915 0.38024 20 O -0.03932 -0.00516 -0.03317 21 O 0.03846 -0.00529 -0.03270 22 O -0.01066 0.04628 -0.02037 23 O 0.01495 0.00400 -0.02344 24 O -0.01835 -0.00997 0.03358 25 O -0.00352 0.01105 0.02961 26 O -0.00140 -0.02289 0.03895 27 O 0.02857 -0.01198 -0.05034 28 O 0.06612 0.01028 0.06723 29 O 0.00095 0.02161 -0.35852 30 O 0.00140 -0.00929 0.53349 31 O -0.45683 0.00766 -0.65547 32 O 0.45660 0.00730 -0.65543 33 O 0.00973 0.01327 0.01820 34 O 0.01650 0.03650 0.42271 35 O -0.02754 -0.00322 -0.04573 36 O 0.02712 -0.00241 -0.04424 37 O -0.00524 -0.01607 0.00282 38 O -0.02264 -0.01225 -0.01358 39 O -0.01376 -0.01319 -0.01344 40 O 0.00935 -0.06128 0.00611 41 O -0.02912 -0.00536 0.04180 42 O -0.02649 0.05832 -0.00645 43 O 0.00608 -0.01345 0.07305 44 O 0.00010 0.00772 1.45232 45 O -0.00024 -0.00808 1.42832 46 O 0.00103 -0.00020 1.40022 47 Ru 0.00053 -0.00079 1.62998 48 Ru 0.00041 0.02099 -2.40471 49 Ru -0.00145 0.06831 0.21237 50 Ru -0.00492 0.04012 -0.37449 51 Ru -0.00974 -0.01364 0.01990 52 Ru -0.00893 -0.00119 -0.01312 53 Ru 0.00198 0.01911 0.05950 54 Ru -0.00503 0.00529 0.03862 55 Ru 0.00049 -0.00379 1.64950 56 Ru -0.00060 0.04409 -2.36527 57 Ru -0.00377 -0.07470 0.35106 58 Ru -0.00504 0.04675 -0.31126 59 Ru -0.01098 0.00931 -0.00992 60 Ru -0.01010 0.01615 0.00819 61 Ru 0.02134 0.01338 0.02984 62 Ru 0.00045 0.00505 1.64388 63 Ru -0.00078 -0.06674 -2.39372 64 Ru -0.00447 0.03827 0.29199 65 Ru -0.00453 -0.09574 -0.33477 66 Ru -0.00637 -0.01941 0.00468 67 Ru -0.00994 -0.02197 0.01033 68 Ru 0.00047 -0.02679 -0.00547 69 O 0.02478 0.03563 0.00369 70 O -0.01183 -0.06337 0.00414 71 O -0.01251 0.00773 -0.00886 72 O 0.03453 0.02066 0.06193 73 Ti 0.00041 -0.01896 -0.04646 74 Ti -0.01676 -0.01088 0.01230 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197553 0.005630 20.154325 ( 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 -0.007996 0.014713 23.365609 ( 0.0000, 0.0000, 0.0000) 9 O 3.200446 -0.002623 22.764086 ( 0.0000, 0.0000, 0.0000) 10 O 1.259911 1.548079 21.410809 ( 0.0000, 0.0000, 0.0000) 11 O 5.143371 1.548661 21.400608 ( 0.0000, 0.0000, 0.0000) 12 O -0.005955 0.026940 25.677525 ( 0.0000, 0.0000, 0.0000) 13 O 4.419688 1.572441 24.660173 ( 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 3.196505 3.111294 20.174042 ( 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 -0.009495 3.030811 23.342928 ( 0.0000, 0.0000, 0.0000) 23 O 3.203425 3.113327 22.719694 ( 0.0000, 0.0000, 0.0000) 24 O 1.233476 4.670559 21.433386 ( 0.0000, 0.0000, 0.0000) 25 O 5.166795 4.666316 21.421651 ( 0.0000, 0.0000, 0.0000) 26 O 0.002963 3.066715 25.938147 ( 0.0000, 0.0000, 0.0000) 27 O 4.448067 4.632361 24.716226 ( 0.0000, 0.0000, 0.0000) 28 O 1.930534 4.630272 24.663330 ( 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 3.197526 6.222072 20.176699 ( 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 -0.010356 6.316802 23.368665 ( 0.0000, 0.0000, 0.0000) 38 O 3.209768 6.235653 22.537051 ( 0.0000, 0.0000, 0.0000) 39 O 1.237540 7.788644 21.411136 ( 0.0000, 0.0000, 0.0000) 40 O 5.161332 7.792182 21.401725 ( 0.0000, 0.0000, 0.0000) 41 O 0.010375 6.252946 25.926766 ( 0.0000, 0.0000, 0.0000) 42 O 4.422231 7.758233 24.752552 ( 0.0000, 0.0000, 0.0000) 43 O 1.964888 7.763713 24.724012 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003171 0.011952 21.409527 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202087 1.546458 21.473741 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190924 -0.043663 24.900022 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007646 1.612153 24.651942 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003198 3.102738 21.425474 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201320 4.659173 21.454242 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187661 3.120013 24.896431 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001138 6.231808 21.446861 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200544 7.803850 21.455431 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.005470 7.773009 24.678288 ( 0.0000, 0.0000, 0.0000) 69 O 3.161286 6.132043 26.827641 ( 0.0000, 0.0000, 0.0000) 70 O 3.170781 3.044684 26.573138 ( 0.0000, 0.0000, 0.0000) 71 O 3.177333 0.127334 26.578847 ( 0.0000, 0.0000, 0.0000) 72 O 1.961530 1.569195 24.632857 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.187875 6.155222 25.184947 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003481 4.663127 25.020368 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:04:27 -3.16 +inf -540.001792 3 1 iter: 2 10:05:27 -2.01 -2.35 -566.450708 3 1 iter: 3 10:06:27 -2.31 -1.41 -540.428855 4 1 iter: 4 10:07:27 -2.85 -2.23 -539.802796 4 1 iter: 5 10:08:27 -3.35 -2.98 -539.771875 3 1 iter: 6 10:09:27 -3.95 -3.28 -539.766103 3 1 iter: 7 10:10:27 -4.27 -3.53 -539.760665 3 1 iter: 8 10:11:27 -4.93 -3.64 -539.766663 3 1 iter: 9 10:12:27 -5.10 -3.38 -539.761135 2 1 iter: 10 10:13:26 -5.42 -3.87 -539.761951 2 1 iter: 11 10:14:26 -5.59 -3.73 -539.762118 2 1 iter: 12 10:15:26 -5.85 -3.68 -539.760813 2 1 iter: 13 10:16:25 -5.95 -3.98 -539.759746 3 1 iter: 14 10:17:25 -6.24 -4.07 -539.760909 3 1 iter: 15 10:18:25 -6.00 -3.97 -539.759682 2 1 iter: 16 10:19:25 -6.39 -4.37 -539.759573 2 1 iter: 17 10:20:25 -6.62 -4.27 -539.759683 2 1 iter: 18 10:21:24 -6.95 -4.52 -539.759571 2 1 iter: 19 10:22:24 -7.21 -4.42 -539.759661 2 1 iter: 20 10:23:24 -6.99 -4.65 -539.760010 2 1 iter: 21 10:24:24 -7.60 -4.68 -539.759751 2 1 Converged after 21 iterations. Dipole moment: (-58.355029, -56.958302, -0.581461) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.828756 Potential: -583.181419 External: +0.000000 XC: -395.555746 Entropy (-ST): -1.616877 Local: +24.957096 -------------------------- Free energy: -540.568189 Extrapolated: -539.759751 Dipole-layer corrected work functions: 5.686096, 7.450198 eV Fermi level: -6.56815 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.67026 0.49013 0 340 -6.59266 0.37399 0 341 -6.55002 0.30321 0 342 -6.51532 0.24728 1 339 -6.66861 0.48798 1 340 -6.60194 0.38912 1 341 -6.56530 0.32858 1 342 -6.51710 0.25005 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 -0.01203 -0.30557 1 O 0.00046 -0.00302 0.50681 2 O -0.45892 -0.00058 -0.66303 3 O 0.45854 -0.00058 -0.66292 4 O 0.00037 -0.01544 -0.01106 5 O 0.02097 0.06331 0.15383 6 O 0.01248 0.01475 -0.07284 7 O -0.01358 0.01440 -0.07248 8 O -0.00917 -0.00762 -0.00729 9 O 0.03475 -0.00946 -0.02600 10 O -0.03713 0.01608 -0.02161 11 O 0.00802 0.00582 0.02463 12 O 0.02728 -0.00260 -0.01827 13 O -0.00141 0.00754 0.01498 14 O 0.00023 -0.00096 -0.36258 15 O 0.00115 0.00718 0.50288 16 O -0.45151 -0.00616 -0.65559 17 O 0.45124 -0.00584 -0.65568 18 O 0.00298 0.00733 -0.00321 19 O 0.02493 -0.05106 0.38827 20 O -0.04071 -0.00436 -0.03113 21 O 0.04004 -0.00424 -0.02981 22 O -0.00830 0.03442 0.00019 23 O 0.01083 -0.01309 -0.00945 24 O -0.00318 -0.01136 0.02578 25 O -0.01370 0.01123 0.02969 26 O 0.00411 -0.02569 0.03457 27 O 0.00297 -0.02931 -0.04355 28 O 0.07449 -0.00826 0.06786 29 O 0.00092 0.02112 -0.35918 30 O 0.00113 -0.00923 0.53373 31 O -0.45827 0.00765 -0.65472 32 O 0.45802 0.00735 -0.65468 33 O 0.00673 0.00647 -0.00647 34 O 0.01593 0.03502 0.43054 35 O -0.02857 -0.00277 -0.04393 36 O 0.02848 -0.00216 -0.04206 37 O 0.00224 -0.01240 -0.00198 38 O -0.02206 -0.00864 0.00760 39 O -0.00882 -0.00783 -0.00981 40 O 0.01259 -0.04949 0.00812 41 O -0.03262 0.01868 0.04928 42 O -0.03552 0.06321 -0.00019 43 O 0.00701 0.00928 0.07966 44 O 0.00003 0.00767 1.44776 45 O -0.00024 -0.00824 1.42368 46 O 0.00085 -0.00008 1.39533 47 Ru 0.00051 -0.00061 1.63244 48 Ru 0.00048 0.02131 -2.40755 49 Ru -0.00120 0.06885 0.22486 50 Ru -0.00479 0.03894 -0.37143 51 Ru -0.01490 -0.01119 -0.00479 52 Ru -0.01489 -0.00458 -0.00965 53 Ru -0.00699 -0.00053 0.04011 54 Ru 0.02052 0.00057 0.03171 55 Ru 0.00050 -0.00378 1.65205 56 Ru -0.00043 0.04386 -2.36795 57 Ru -0.00408 -0.07599 0.35399 58 Ru -0.00524 0.04816 -0.30870 59 Ru -0.00874 0.00665 -0.01304 60 Ru -0.01301 0.01245 0.00739 61 Ru -0.01163 0.04700 0.02909 62 Ru 0.00048 0.00486 1.64643 63 Ru -0.00057 -0.06693 -2.39595 64 Ru -0.00348 0.03930 0.30105 65 Ru -0.00468 -0.09527 -0.33021 66 Ru -0.00722 -0.01759 -0.01512 67 Ru -0.00628 -0.02705 0.00107 68 Ru 0.01593 -0.01527 0.00414 69 O 0.04404 0.03025 -0.03786 70 O -0.02668 -0.03795 -0.01818 71 O -0.01200 0.01383 -0.00117 72 O 0.04466 0.01533 0.05672 73 Ti -0.01026 -0.01963 -0.00807 74 Ti 0.01803 -0.01657 0.01046 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197777 0.005409 20.156701 ( 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 -0.008004 0.015196 23.365228 ( 0.0000, 0.0000, 0.0000) 9 O 3.200961 -0.004113 22.763808 ( 0.0000, 0.0000, 0.0000) 10 O 1.258335 1.548875 21.411216 ( 0.0000, 0.0000, 0.0000) 11 O 5.143312 1.548290 21.405544 ( 0.0000, 0.0000, 0.0000) 12 O -0.005576 0.026323 25.678206 ( 0.0000, 0.0000, 0.0000) 13 O 4.420291 1.573673 24.663402 ( 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 3.196679 3.111383 20.174791 ( 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 -0.009540 3.033416 23.343803 ( 0.0000, 0.0000, 0.0000) 23 O 3.204468 3.115122 22.718969 ( 0.0000, 0.0000, 0.0000) 24 O 1.231770 4.670157 21.436223 ( 0.0000, 0.0000, 0.0000) 25 O 5.166772 4.666815 21.423768 ( 0.0000, 0.0000, 0.0000) 26 O -0.000100 3.065251 25.941450 ( 0.0000, 0.0000, 0.0000) 27 O 4.448984 4.633850 24.713865 ( 0.0000, 0.0000, 0.0000) 28 O 1.931939 4.631204 24.670423 ( 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 3.198252 6.223271 20.178757 ( 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 -0.011070 6.315503 23.370939 ( 0.0000, 0.0000, 0.0000) 38 O 3.207419 6.234888 22.537267 ( 0.0000, 0.0000, 0.0000) 39 O 1.236550 7.787580 21.410817 ( 0.0000, 0.0000, 0.0000) 40 O 5.161328 7.789225 21.404321 ( 0.0000, 0.0000, 0.0000) 41 O 0.006910 6.249692 25.928476 ( 0.0000, 0.0000, 0.0000) 42 O 4.421494 7.759886 24.752289 ( 0.0000, 0.0000, 0.0000) 43 O 1.964337 7.763926 24.734360 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002659 0.011174 21.411327 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201663 1.546965 21.474209 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191221 -0.042356 24.904418 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007976 1.612556 24.654410 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002339 3.102635 21.426119 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200702 4.659712 21.454352 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189559 3.120496 24.900635 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000578 6.230903 21.448873 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199851 7.803424 21.456713 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.006082 7.771872 24.679339 ( 0.0000, 0.0000, 0.0000) 69 O 3.161481 6.132998 26.828672 ( 0.0000, 0.0000, 0.0000) 70 O 3.173482 3.041127 26.576953 ( 0.0000, 0.0000, 0.0000) 71 O 3.180588 0.129007 26.582963 ( 0.0000, 0.0000, 0.0000) 72 O 1.963161 1.570373 24.639721 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.188361 6.155115 25.185927 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004982 4.661092 25.020897 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:26:35 -2.92 +inf -539.781003 3 1 iter: 2 10:27:35 -3.31 -3.03 -540.629186 2 1 iter: 3 10:28:36 -3.57 -2.09 -539.772110 3 1 iter: 4 10:29:35 -4.34 -3.25 -539.761932 3 1 iter: 5 10:30:35 -4.80 -3.34 -539.761888 3 1 iter: 6 10:31:35 -5.13 -3.65 -539.761155 2 1 iter: 7 10:32:35 -5.37 -3.74 -539.761495 2 1 iter: 8 10:33:35 -5.48 -3.84 -539.762948 2 1 iter: 9 10:34:35 -6.04 -3.76 -539.762288 2 1 iter: 10 10:35:35 -5.98 -4.07 -539.761849 3 1 iter: 11 10:36:35 -6.02 -4.21 -539.762459 2 1 iter: 12 10:37:35 -6.46 -4.35 -539.761933 2 1 iter: 13 10:38:34 -6.80 -4.30 -539.762514 2 1 iter: 14 10:39:34 -7.14 -4.32 -539.762197 2 1 iter: 15 10:40:34 -7.35 -4.61 -539.762267 2 1 iter: 16 10:41:34 -7.24 -4.67 -539.762114 2 1 iter: 17 10:42:34 -7.55 -4.67 -539.762148 2 1 Converged after 17 iterations. Dipole moment: (-57.808192, -56.882227, -0.581486) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.509738 Potential: -582.934504 External: +0.000000 XC: -395.486876 Entropy (-ST): -1.616622 Local: +24.957805 -------------------------- Free energy: -540.570459 Extrapolated: -539.762148 Dipole-layer corrected work functions: 5.686387, 7.450566 eV Fermi level: -6.56848 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.67073 0.49031 0 340 -6.59274 0.37357 0 341 -6.54967 0.30208 0 342 -6.51544 0.24695 1 339 -6.66901 0.48807 1 340 -6.60231 0.38919 1 341 -6.56582 0.32891 1 342 -6.51703 0.24943 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.01308 -0.30635 1 O 0.00025 -0.00276 0.50973 2 O -0.45851 -0.00057 -0.66398 3 O 0.45817 -0.00058 -0.66386 4 O -0.00084 -0.01620 -0.04087 5 O 0.01600 0.06170 0.16931 6 O 0.01135 0.01388 -0.07190 7 O -0.01221 0.01331 -0.07150 8 O 0.00377 -0.01675 0.02464 9 O 0.01557 0.00669 0.00124 10 O -0.02294 0.00980 -0.01329 11 O 0.00451 0.00643 0.00869 12 O 0.01714 -0.00095 -0.01808 13 O 0.00116 -0.00434 -0.00803 14 O 0.00034 -0.00044 -0.36365 15 O 0.00101 0.00724 0.50459 16 O -0.45118 -0.00613 -0.65656 17 O 0.45095 -0.00591 -0.65672 18 O 0.00301 0.00953 -0.00774 19 O 0.01972 -0.05083 0.39797 20 O -0.04131 -0.00314 -0.03047 21 O 0.04083 -0.00282 -0.02813 22 O -0.00062 0.00996 0.03198 23 O 0.00008 -0.03118 0.01078 24 O 0.02210 -0.01226 0.00252 25 O -0.02658 0.00969 0.03110 26 O 0.00300 -0.01939 0.02708 27 O -0.02569 -0.05478 -0.01889 28 O 0.06079 -0.03084 0.06811 29 O 0.00079 0.02022 -0.35982 30 O 0.00039 -0.00902 0.53532 31 O -0.45796 0.00750 -0.65563 32 O 0.45774 0.00737 -0.65563 33 O -0.00155 -0.00563 -0.03521 34 O 0.01486 0.02944 0.43930 35 O -0.02913 -0.00239 -0.04404 36 O 0.02927 -0.00195 -0.04143 37 O 0.01685 0.00129 -0.00878 38 O -0.02124 -0.00126 0.03276 39 O -0.00202 0.00019 -0.00191 40 O 0.01289 -0.01523 0.00866 41 O -0.03172 0.04452 0.03865 42 O -0.03153 0.05955 0.00334 43 O 0.01654 0.03410 0.02015 44 O -0.00013 0.00721 1.44893 45 O -0.00024 -0.00812 1.42506 46 O 0.00059 0.00015 1.39656 47 Ru 0.00041 -0.00057 1.63048 48 Ru 0.00062 0.02142 -2.40616 49 Ru -0.00094 0.06799 0.23931 50 Ru -0.00343 0.03677 -0.36817 51 Ru -0.02040 -0.00609 -0.02273 52 Ru -0.01692 -0.01025 0.00273 53 Ru -0.00491 -0.01364 0.02883 54 Ru 0.04042 -0.00301 0.00654 55 Ru 0.00045 -0.00362 1.65035 56 Ru -0.00019 0.04355 -2.36685 57 Ru -0.00413 -0.07759 0.35512 58 Ru -0.00526 0.05066 -0.30560 59 Ru -0.00796 0.00518 0.00113 60 Ru -0.01052 -0.00721 0.02039 61 Ru -0.02870 0.06051 0.01941 62 Ru 0.00050 0.00462 1.64481 63 Ru -0.00019 -0.06695 -2.39402 64 Ru -0.00060 0.04174 0.30889 65 Ru -0.00413 -0.09408 -0.32387 66 Ru -0.00760 -0.01074 -0.02732 67 Ru 0.00419 -0.01830 -0.00575 68 Ru 0.01954 -0.00299 0.02424 69 O 0.05444 0.02195 -0.03469 70 O -0.01962 -0.00359 -0.01542 71 O -0.00264 0.01592 0.01628 72 O 0.01124 0.00644 0.02118 73 Ti -0.01257 -0.00271 0.00494 74 Ti 0.05147 -0.00239 0.02670 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197860 0.004874 20.157161 ( 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 -0.007877 0.015141 23.365061 ( 0.0000, 0.0000, 0.0000) 9 O 3.201776 -0.004858 22.763012 ( 0.0000, 0.0000, 0.0000) 10 O 1.256857 1.549562 21.410890 ( 0.0000, 0.0000, 0.0000) 11 O 5.143405 1.548328 21.408161 ( 0.0000, 0.0000, 0.0000) 12 O -0.004380 0.025982 25.678139 ( 0.0000, 0.0000, 0.0000) 13 O 4.420866 1.574302 24.664617 ( 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 3.196830 3.111611 20.174894 ( 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 -0.009526 3.035296 23.344607 ( 0.0000, 0.0000, 0.0000) 23 O 3.205062 3.115423 22.718456 ( 0.0000, 0.0000, 0.0000) 24 O 1.231273 4.669614 21.437637 ( 0.0000, 0.0000, 0.0000) 25 O 5.166207 4.667270 21.425435 ( 0.0000, 0.0000, 0.0000) 26 O -0.001065 3.064168 25.943324 ( 0.0000, 0.0000, 0.0000) 27 O 4.449439 4.633367 24.711657 ( 0.0000, 0.0000, 0.0000) 28 O 1.934190 4.631428 24.675088 ( 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 3.198621 6.223759 20.179197 ( 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 -0.011049 6.314623 23.371854 ( 0.0000, 0.0000, 0.0000) 38 O 3.205769 6.234315 22.538059 ( 0.0000, 0.0000, 0.0000) 39 O 1.235942 7.786936 21.410399 ( 0.0000, 0.0000, 0.0000) 40 O 5.161525 7.787130 21.405649 ( 0.0000, 0.0000, 0.0000) 41 O 0.004588 6.248813 25.929873 ( 0.0000, 0.0000, 0.0000) 42 O 4.420701 7.762315 24.751547 ( 0.0000, 0.0000, 0.0000) 43 O 1.964641 7.764469 24.739287 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001958 0.010546 21.411923 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201043 1.547036 21.474097 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191493 -0.041571 24.906577 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007344 1.612673 24.655758 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001645 3.102770 21.426343 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200131 4.659840 21.454692 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190504 3.121518 24.902351 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000135 6.230104 21.449315 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199516 7.802664 21.457099 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.005927 7.771161 24.680010 ( 0.0000, 0.0000, 0.0000) 69 O 3.163182 6.134495 26.827543 ( 0.0000, 0.0000, 0.0000) 70 O 3.173269 3.038344 26.578015 ( 0.0000, 0.0000, 0.0000) 71 O 3.180959 0.130440 26.584637 ( 0.0000, 0.0000, 0.0000) 72 O 1.964321 1.571166 24.642949 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.188705 6.155172 25.184986 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004782 4.660167 25.021145 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:44:45 -3.41 +inf -539.794727 3 1 iter: 2 10:45:45 -3.18 -2.93 -541.577091 2 1 iter: 3 10:46:46 -3.35 -1.93 -539.777071 3 1 iter: 4 10:47:46 -4.11 -3.16 -539.765047 3 1 iter: 5 10:48:46 -4.64 -3.62 -539.765132 2 1 iter: 6 10:49:46 -5.13 -3.87 -539.763046 3 1 iter: 7 10:50:46 -5.44 -3.86 -539.762024 2 1 iter: 8 10:51:46 -5.69 -3.86 -539.763911 2 1 iter: 9 10:52:46 -6.02 -3.87 -539.763526 2 1 iter: 10 10:53:45 -6.26 -4.13 -539.762988 2 1 iter: 11 10:54:45 -6.30 -4.26 -539.763491 2 1 iter: 12 10:55:45 -6.37 -4.32 -539.763058 2 1 iter: 13 10:56:45 -6.84 -4.58 -539.763213 2 1 iter: 14 10:57:45 -7.34 -4.72 -539.763244 2 1 iter: 15 10:58:45 -7.54 -4.70 -539.763124 2 1 Converged after 15 iterations. Dipole moment: (-57.671986, -56.791261, -0.580400) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.431426 Potential: -582.866570 External: +0.000000 XC: -395.473413 Entropy (-ST): -1.616668 Local: +24.953768 -------------------------- Free energy: -540.571458 Extrapolated: -539.763124 Dipole-layer corrected work functions: 5.686576, 7.447460 eV Fermi level: -6.56702 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66925 0.49028 0 340 -6.59142 0.37380 0 341 -6.54829 0.30221 0 342 -6.51392 0.24687 1 339 -6.66753 0.48804 1 340 -6.60086 0.38921 1 341 -6.56444 0.32903 1 342 -6.51559 0.24945 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00010 -0.01387 -0.30678 1 O 0.00020 -0.00263 0.50949 2 O -0.45877 -0.00058 -0.66403 3 O 0.45849 -0.00060 -0.66393 4 O 0.00009 -0.01008 -0.04643 5 O 0.01047 0.06025 0.17831 6 O 0.01119 0.01346 -0.06961 7 O -0.01123 0.01293 -0.07021 8 O 0.01614 -0.01926 0.03929 9 O -0.00600 0.01951 0.01948 10 O -0.00488 0.00025 -0.00142 11 O -0.00023 0.00556 -0.01187 12 O 0.00885 -0.00268 -0.01385 13 O 0.00211 -0.01023 -0.02020 14 O 0.00023 -0.00035 -0.36423 15 O 0.00086 0.00719 0.50450 16 O -0.45151 -0.00609 -0.65667 17 O 0.45133 -0.00594 -0.65687 18 O 0.00311 0.00798 -0.01124 19 O 0.01451 -0.04798 0.40397 20 O -0.04138 -0.00280 -0.02902 21 O 0.04114 -0.00195 -0.02624 22 O 0.01271 -0.01350 0.04799 23 O -0.01448 -0.04127 0.02589 24 O 0.03184 -0.01007 -0.01890 25 O -0.02926 0.00352 0.02224 26 O 0.00769 0.00356 0.00989 27 O -0.02488 -0.05553 0.00398 28 O 0.01664 -0.03831 0.05391 29 O 0.00068 0.01992 -0.36037 30 O -0.00007 -0.00876 0.53490 31 O -0.45831 0.00741 -0.65565 32 O 0.45814 0.00739 -0.65567 33 O -0.00896 -0.01842 -0.04338 34 O 0.01416 0.02336 0.44400 35 O -0.02854 -0.00201 -0.04395 36 O 0.02899 -0.00237 -0.04165 37 O 0.02668 0.01170 -0.00645 38 O -0.02060 0.00721 0.03855 39 O 0.00539 0.00472 0.00271 40 O 0.00222 0.01837 -0.00242 41 O -0.02608 0.04168 0.01723 42 O -0.01358 0.03684 0.00779 43 O 0.00151 0.03149 -0.03622 44 O -0.00020 0.00702 1.44794 45 O -0.00018 -0.00797 1.42421 46 O 0.00039 0.00019 1.39569 47 Ru 0.00032 -0.00069 1.63084 48 Ru 0.00067 0.02126 -2.40757 49 Ru -0.00009 0.06695 0.24281 50 Ru -0.00330 0.03616 -0.36677 51 Ru -0.01524 -0.00308 -0.02361 52 Ru -0.01708 -0.01321 0.00844 53 Ru -0.00181 0.00204 0.01214 54 Ru 0.03847 -0.00321 -0.01903 55 Ru 0.00038 -0.00357 1.65099 56 Ru -0.00008 0.04345 -2.36852 57 Ru -0.00321 -0.07688 0.35657 58 Ru -0.00509 0.05096 -0.30439 59 Ru -0.00853 0.00453 0.01198 60 Ru -0.00928 -0.01472 0.01447 61 Ru -0.01308 0.02807 0.00682 62 Ru 0.00048 0.00464 1.64551 63 Ru -0.00000 -0.06681 -2.39530 64 Ru 0.00084 0.04156 0.31043 65 Ru -0.00380 -0.09238 -0.32279 66 Ru 0.00165 -0.00389 -0.02290 67 Ru 0.00498 -0.00793 -0.00674 68 Ru 0.01180 0.01121 0.02373 69 O 0.04854 0.01111 -0.01832 70 O -0.01333 0.01463 0.00189 71 O -0.00029 0.01065 0.02879 72 O -0.02607 0.00260 -0.00857 73 Ti 0.00574 0.01688 0.01001 74 Ti 0.05201 -0.00013 0.04173 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197815 0.004179 20.155724 ( 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 -0.007689 0.014557 23.364849 ( 0.0000, 0.0000, 0.0000) 9 O 3.202753 -0.004765 22.761509 ( 0.0000, 0.0000, 0.0000) 10 O 1.255824 1.549952 21.409814 ( 0.0000, 0.0000, 0.0000) 11 O 5.143595 1.548773 21.407579 ( 0.0000, 0.0000, 0.0000) 12 O -0.002421 0.025945 25.677007 ( 0.0000, 0.0000, 0.0000) 13 O 4.421416 1.574234 24.663471 ( 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 3.196938 3.111885 20.174206 ( 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 -0.009458 3.036021 23.344895 ( 0.0000, 0.0000, 0.0000) 23 O 3.205054 3.114186 22.718031 ( 0.0000, 0.0000, 0.0000) 24 O 1.231975 4.669024 21.437146 ( 0.0000, 0.0000, 0.0000) 25 O 5.165288 4.667536 21.426078 ( 0.0000, 0.0000, 0.0000) 26 O 0.000532 3.063958 25.943198 ( 0.0000, 0.0000, 0.0000) 27 O 4.449996 4.630988 24.709936 ( 0.0000, 0.0000, 0.0000) 28 O 1.936292 4.631045 24.675945 ( 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 3.198515 6.223300 20.178047 ( 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 -0.010265 6.314401 23.371205 ( 0.0000, 0.0000, 0.0000) 38 O 3.205180 6.234042 22.538779 ( 0.0000, 0.0000, 0.0000) 39 O 1.235891 7.786805 21.409789 ( 0.0000, 0.0000, 0.0000) 40 O 5.161703 7.786386 21.405030 ( 0.0000, 0.0000, 0.0000) 41 O 0.004051 6.250256 25.930440 ( 0.0000, 0.0000, 0.0000) 42 O 4.420383 7.764986 24.750336 ( 0.0000, 0.0000, 0.0000) 43 O 1.965420 7.764920 24.737073 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001296 0.010139 21.411239 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200330 1.546660 21.473132 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191657 -0.041051 24.905540 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005959 1.612700 24.655237 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001176 3.103150 21.425975 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199699 4.659560 21.454755 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190802 3.122250 24.900805 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000078 6.229569 21.448199 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199506 7.801719 21.456337 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.005080 7.771176 24.679715 ( 0.0000, 0.0000, 0.0000) 69 O 3.166191 6.136472 26.824196 ( 0.0000, 0.0000, 0.0000) 70 O 3.169703 3.036747 26.575974 ( 0.0000, 0.0000, 0.0000) 71 O 3.177913 0.131142 26.583255 ( 0.0000, 0.0000, 0.0000) 72 O 1.964555 1.571402 24.641046 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.189482 6.155444 25.181945 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003060 4.660465 25.021398 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:00:57 -3.37 +inf -539.989655 3 1 iter: 2 11:01:57 -2.27 -2.46 -560.207968 3 1 iter: 3 11:02:57 -2.46 -1.47 -539.849173 3 1 iter: 4 11:03:57 -3.17 -2.67 -539.774693 3 1 iter: 5 11:04:57 -3.69 -3.31 -539.775613 3 1 iter: 6 11:05:57 -4.31 -3.43 -539.769396 3 1 iter: 7 11:06:57 -4.80 -3.67 -539.765986 3 1 iter: 8 11:07:57 -5.11 -3.77 -539.764060 3 1 iter: 9 11:08:57 -5.27 -3.78 -539.765043 2 1 iter: 10 11:09:57 -5.78 -4.04 -539.764112 2 1 iter: 11 11:10:56 -5.93 -4.09 -539.764442 2 1 iter: 12 11:11:56 -6.17 -4.13 -539.764127 2 1 iter: 13 11:12:56 -6.32 -4.26 -539.764028 2 1 iter: 14 11:13:56 -6.57 -4.46 -539.763737 2 1 iter: 15 11:14:55 -6.81 -4.36 -539.764382 2 1 iter: 16 11:15:55 -7.10 -4.36 -539.763966 2 1 iter: 17 11:16:55 -7.35 -4.72 -539.764108 2 1 iter: 18 11:17:55 -7.64 -4.66 -539.764131 2 1 Converged after 18 iterations. Dipole moment: (-58.009475, -56.719991, -0.580196) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.683685 Potential: -583.055671 External: +0.000000 XC: -395.528950 Entropy (-ST): -1.616472 Local: +24.945041 -------------------------- Free energy: -540.572367 Extrapolated: -539.764131 Dipole-layer corrected work functions: 5.685490, 7.445753 eV Fermi level: -6.56562 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66844 0.49105 0 340 -6.59078 0.37504 0 341 -6.54705 0.30247 0 342 -6.51262 0.24701 1 339 -6.66662 0.48868 1 340 -6.59994 0.38998 1 341 -6.56350 0.32979 1 342 -6.51448 0.24991 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00011 -0.01376 -0.30568 1 O 0.00015 -0.00250 0.50570 2 O -0.45918 -0.00058 -0.66328 3 O 0.45892 -0.00059 -0.66320 4 O -0.00000 -0.00497 -0.01443 5 O 0.00958 0.05870 0.16887 6 O 0.01147 0.01384 -0.07091 7 O -0.01158 0.01339 -0.07094 8 O 0.01522 -0.01276 0.02130 9 O -0.01619 0.01724 0.01587 10 O 0.00143 -0.00516 0.00825 11 O -0.00871 -0.00069 -0.00767 12 O 0.00278 -0.00108 -0.00124 13 O 0.00734 -0.00838 -0.00855 14 O 0.00021 -0.00075 -0.36355 15 O 0.00069 0.00703 0.50145 16 O -0.45190 -0.00607 -0.65594 17 O 0.45181 -0.00599 -0.65616 18 O 0.00197 0.00390 -0.00586 19 O 0.01326 -0.04494 0.39836 20 O -0.04040 -0.00325 -0.03093 21 O 0.03996 -0.00255 -0.02878 22 O 0.01626 -0.01114 0.03565 23 O -0.01937 -0.02867 0.01774 24 O 0.01231 -0.00821 -0.01546 25 O -0.01934 0.00030 0.02065 26 O 0.00842 0.01454 0.00865 27 O -0.00947 -0.03214 0.01028 28 O -0.02239 -0.02058 0.04636 29 O 0.00060 0.01982 -0.35956 30 O -0.00020 -0.00865 0.53266 31 O -0.45870 0.00741 -0.65495 32 O 0.45857 0.00742 -0.65497 33 O -0.00773 -0.01757 -0.01819 34 O 0.01355 0.02067 0.43674 35 O -0.02799 -0.00270 -0.04573 36 O 0.02805 -0.00300 -0.04365 37 O 0.01603 0.01231 0.00155 38 O -0.01634 0.00626 0.03072 39 O 0.00518 0.00417 0.00089 40 O -0.00687 0.02272 0.00142 41 O -0.01969 0.00994 0.00328 42 O 0.00616 0.01231 0.00776 43 O -0.00495 0.02200 -0.02020 44 O -0.00020 0.00717 1.45491 45 O -0.00015 -0.00785 1.43118 46 O 0.00040 0.00003 1.40266 47 Ru 0.00026 -0.00074 1.63223 48 Ru 0.00068 0.02093 -2.40378 49 Ru -0.00020 0.06497 0.23158 50 Ru -0.00232 0.03635 -0.36913 51 Ru -0.00554 0.00264 -0.00628 52 Ru -0.00795 -0.01192 0.00665 53 Ru 0.00181 0.02065 0.01333 54 Ru 0.01143 -0.00547 -0.01616 55 Ru 0.00029 -0.00364 1.65269 56 Ru -0.00015 0.04334 -2.36490 57 Ru -0.00250 -0.07518 0.35312 58 Ru -0.00446 0.04999 -0.30826 59 Ru -0.00636 0.00286 0.02498 60 Ru -0.00325 -0.01916 0.01632 61 Ru 0.00985 -0.01579 0.01179 62 Ru 0.00039 0.00473 1.64726 63 Ru -0.00000 -0.06639 -2.39167 64 Ru 0.00145 0.04117 0.30210 65 Ru -0.00301 -0.09097 -0.32629 66 Ru 0.00271 0.00302 -0.00119 67 Ru 0.00366 0.00784 -0.00364 68 Ru -0.00076 0.01513 0.01823 69 O 0.03477 0.01081 -0.00743 70 O -0.00066 0.01601 0.02523 71 O 0.00497 0.00926 0.04023 72 O -0.01746 -0.00615 -0.01574 73 Ti 0.01656 0.02581 0.01149 74 Ti 0.02598 0.00308 0.04374 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197893 0.003684 20.155144 ( 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 -0.006871 0.013743 23.366497 ( 0.0000, 0.0000, 0.0000) 9 O 3.202533 -0.004341 22.762502 ( 0.0000, 0.0000, 0.0000) 10 O 1.254947 1.550137 21.410119 ( 0.0000, 0.0000, 0.0000) 11 O 5.143536 1.548779 21.409312 ( 0.0000, 0.0000, 0.0000) 12 O -0.002435 0.025666 25.677417 ( 0.0000, 0.0000, 0.0000) 13 O 4.421751 1.574324 24.664386 ( 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 3.197128 3.112289 20.174204 ( 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 -0.008683 3.036448 23.346891 ( 0.0000, 0.0000, 0.0000) 23 O 3.204504 3.112995 22.719265 ( 0.0000, 0.0000, 0.0000) 24 O 1.232366 4.668494 21.437602 ( 0.0000, 0.0000, 0.0000) 25 O 5.164096 4.667744 21.428180 ( 0.0000, 0.0000, 0.0000) 26 O -0.000342 3.063929 25.945132 ( 0.0000, 0.0000, 0.0000) 27 O 4.448888 4.629062 24.709281 ( 0.0000, 0.0000, 0.0000) 28 O 1.937597 4.629672 24.680764 ( 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 3.198472 6.223085 20.177416 ( 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 -0.009485 6.314504 23.371505 ( 0.0000, 0.0000, 0.0000) 38 O 3.203460 6.234161 22.540198 ( 0.0000, 0.0000, 0.0000) 39 O 1.235601 7.786676 21.410107 ( 0.0000, 0.0000, 0.0000) 40 O 5.161805 7.786095 21.406438 ( 0.0000, 0.0000, 0.0000) 41 O 0.001631 6.250516 25.931652 ( 0.0000, 0.0000, 0.0000) 42 O 4.419269 7.767304 24.751001 ( 0.0000, 0.0000, 0.0000) 43 O 1.965448 7.766314 24.740056 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000624 0.009842 21.411629 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199579 1.546266 21.474009 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191806 -0.039886 24.908494 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005015 1.612475 24.656037 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000625 3.103351 21.426891 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199103 4.659060 21.456013 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190949 3.122847 24.903208 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000191 6.229109 21.448050 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199388 7.801604 21.456895 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.005074 7.771110 24.681081 ( 0.0000, 0.0000, 0.0000) 69 O 3.167941 6.137164 26.824431 ( 0.0000, 0.0000, 0.0000) 70 O 3.170933 3.036055 26.577998 ( 0.0000, 0.0000, 0.0000) 71 O 3.179419 0.132128 26.586209 ( 0.0000, 0.0000, 0.0000) 72 O 1.964620 1.571798 24.642958 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.189541 6.156268 25.182787 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002251 4.659735 25.023164 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:20:08 -3.34 +inf -539.870303 3 1 iter: 2 11:21:08 -2.38 -2.52 -551.933238 3 1 iter: 3 11:22:08 -2.56 -1.58 -539.826017 4 1 iter: 4 11:23:08 -3.35 -2.78 -539.783345 3 1 iter: 5 11:24:08 -3.85 -3.21 -539.769407 3 1 iter: 6 11:25:08 -4.34 -3.56 -539.766724 2 1 iter: 7 11:26:08 -4.84 -3.76 -539.765988 2 1 iter: 8 11:27:08 -5.30 -3.86 -539.767674 3 1 iter: 9 11:28:08 -5.61 -3.68 -539.765927 2 1 iter: 10 11:29:08 -5.90 -4.00 -539.765581 2 1 iter: 11 11:30:08 -6.15 -4.08 -539.765800 2 1 iter: 12 11:31:08 -6.16 -4.09 -539.764818 2 1 iter: 13 11:32:08 -6.46 -4.19 -539.764870 2 1 iter: 14 11:33:08 -6.91 -4.42 -539.765393 2 1 iter: 15 11:34:08 -6.93 -4.39 -539.764877 2 1 iter: 16 11:35:08 -7.14 -4.47 -539.764905 2 1 iter: 17 11:36:08 -7.42 -4.59 -539.765111 2 1 Converged after 17 iterations. Dipole moment: (-57.972040, -56.704438, -0.578585) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.456492 Potential: -582.876252 External: +0.000000 XC: -395.484249 Entropy (-ST): -1.616398 Local: +24.947097 -------------------------- Free energy: -540.573310 Extrapolated: -539.765111 Dipole-layer corrected work functions: 5.685662, 7.441040 eV Fermi level: -6.56335 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66579 0.49056 0 340 -6.58848 0.37500 0 341 -6.54521 0.30318 0 342 -6.51062 0.24743 1 339 -6.66409 0.48833 1 340 -6.59745 0.38963 1 341 -6.56117 0.32970 1 342 -6.51243 0.25026 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00012 -0.01362 -0.30483 1 O 0.00006 -0.00237 0.50622 2 O -0.45933 -0.00067 -0.66207 3 O 0.45908 -0.00066 -0.66203 4 O -0.00046 0.00323 0.00189 5 O 0.00630 0.05828 0.17769 6 O 0.01117 0.01408 -0.07036 7 O -0.01099 0.01356 -0.07040 8 O 0.00778 -0.00392 -0.00479 9 O -0.01690 0.00865 0.00578 10 O 0.00077 -0.00777 0.00996 11 O -0.01247 -0.00079 -0.01362 12 O 0.00490 0.00155 0.01200 13 O 0.00517 -0.00838 -0.00819 14 O 0.00018 -0.00119 -0.36317 15 O 0.00048 0.00677 0.50261 16 O -0.45201 -0.00598 -0.65476 17 O 0.45192 -0.00597 -0.65499 18 O 0.00183 -0.00592 0.00235 19 O 0.00946 -0.04365 0.41014 20 O -0.04030 -0.00324 -0.03229 21 O 0.04008 -0.00254 -0.03042 22 O 0.01778 -0.00673 0.02180 23 O -0.02538 -0.01930 0.01138 24 O -0.00328 -0.00725 -0.01882 25 O -0.00653 -0.00294 0.02020 26 O 0.01218 0.01653 0.00361 27 O 0.01690 -0.00692 0.01285 28 O -0.04117 0.00874 0.03459 29 O 0.00048 0.01963 -0.35888 30 O -0.00034 -0.00846 0.53341 31 O -0.45877 0.00741 -0.65381 32 O 0.45868 0.00746 -0.65385 33 O -0.00686 -0.01872 0.00723 34 O 0.01090 0.01781 0.44256 35 O -0.02791 -0.00304 -0.04654 36 O 0.02797 -0.00333 -0.04506 37 O 0.01248 0.00915 0.01404 38 O -0.01433 0.00502 0.02020 39 O 0.00955 0.00513 -0.00738 40 O -0.01781 0.02166 -0.01167 41 O -0.01453 -0.00328 -0.00247 42 O 0.01137 -0.00735 0.01736 43 O -0.01100 0.01121 -0.03311 44 O -0.00020 0.00734 1.44734 45 O -0.00010 -0.00803 1.42368 46 O 0.00020 0.00007 1.39540 47 Ru 0.00021 -0.00079 1.63355 48 Ru 0.00064 0.02073 -2.40580 49 Ru -0.00006 0.06358 0.23203 50 Ru -0.00170 0.03719 -0.36596 51 Ru 0.00594 0.00467 0.00154 52 Ru -0.00100 -0.00978 -0.00018 53 Ru -0.00256 0.03198 0.00660 54 Ru -0.00646 -0.00656 -0.01508 55 Ru 0.00022 -0.00381 1.65416 56 Ru -0.00001 0.04336 -2.36658 57 Ru -0.00170 -0.07352 0.35747 58 Ru -0.00396 0.04878 -0.30717 59 Ru -0.00585 0.00119 0.02565 60 Ru -0.00051 -0.00978 0.00597 61 Ru 0.02413 -0.05010 0.00564 62 Ru 0.00032 0.00490 1.64862 63 Ru 0.00010 -0.06625 -2.39362 64 Ru 0.00190 0.04097 0.30215 65 Ru -0.00234 -0.08993 -0.32577 66 Ru 0.00603 0.01078 0.00981 67 Ru 0.00024 0.01108 -0.00191 68 Ru -0.00730 0.01355 0.00087 69 O 0.03637 0.00926 0.01184 70 O -0.00713 0.00918 0.03188 71 O -0.00097 0.00693 0.03053 72 O -0.01590 -0.00750 -0.00423 73 Ti 0.02770 0.02831 -0.01246 74 Ti 0.00032 0.00140 0.03481 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197950 0.003251 20.154529 ( 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 -0.006257 0.012943 23.367535 ( 0.0000, 0.0000, 0.0000) 9 O 3.202266 -0.003967 22.763319 ( 0.0000, 0.0000, 0.0000) 10 O 1.254042 1.550239 21.410432 ( 0.0000, 0.0000, 0.0000) 11 O 5.143277 1.548858 21.410349 ( 0.0000, 0.0000, 0.0000) 12 O -0.002205 0.025451 25.677676 ( 0.0000, 0.0000, 0.0000) 13 O 4.422123 1.574287 24.664941 ( 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 3.197346 3.112526 20.174220 ( 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 -0.007894 3.036852 23.348948 ( 0.0000, 0.0000, 0.0000) 23 O 3.203644 3.111595 22.720357 ( 0.0000, 0.0000, 0.0000) 24 O 1.232642 4.667825 21.437676 ( 0.0000, 0.0000, 0.0000) 25 O 5.162942 4.667977 21.430457 ( 0.0000, 0.0000, 0.0000) 26 O -0.000868 3.064025 25.947127 ( 0.0000, 0.0000, 0.0000) 27 O 4.448553 4.627172 24.708974 ( 0.0000, 0.0000, 0.0000) 28 O 1.938089 4.628753 24.685927 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198301 6.222498 20.177018 ( 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 -0.008552 6.314846 23.372080 ( 0.0000, 0.0000, 0.0000) 38 O 3.201654 6.234317 22.541598 ( 0.0000, 0.0000, 0.0000) 39 O 1.235567 7.786646 21.410038 ( 0.0000, 0.0000, 0.0000) 40 O 5.161566 7.786029 21.407110 ( 0.0000, 0.0000, 0.0000) 41 O -0.000742 6.250900 25.933079 ( 0.0000, 0.0000, 0.0000) 42 O 4.418377 7.769321 24.752075 ( 0.0000, 0.0000, 0.0000) 43 O 1.965268 7.767692 24.741988 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000111 0.009616 21.411844 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198898 1.545682 21.474577 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191747 -0.038313 24.911265 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004289 1.612307 24.656269 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000034 3.103618 21.428081 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198575 4.658458 21.457124 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191570 3.122447 24.905450 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000264 6.228886 21.448070 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199311 7.801627 21.457230 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.005213 7.771230 24.682147 ( 0.0000, 0.0000, 0.0000) 69 O 3.170398 6.138070 26.825071 ( 0.0000, 0.0000, 0.0000) 70 O 3.171779 3.035810 26.580310 ( 0.0000, 0.0000, 0.0000) 71 O 3.180843 0.132921 26.589398 ( 0.0000, 0.0000, 0.0000) 72 O 1.964335 1.572052 24.644869 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.190249 6.157329 25.183435 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001506 4.659160 25.025976 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:38:19 -3.39 +inf -539.787114 3 1 iter: 2 11:39:19 -2.91 -2.79 -542.991624 2 1 iter: 3 11:40:20 -3.05 -1.85 -539.770823 3 1 iter: 4 11:41:20 -3.96 -3.44 -539.767577 2 1 iter: 5 11:42:20 -4.49 -3.70 -539.766539 2 1 iter: 6 11:43:20 -5.04 -3.70 -539.766586 2 1 iter: 7 11:44:20 -5.44 -4.04 -539.766666 2 1 iter: 8 11:45:20 -5.88 -4.05 -539.766456 2 1 iter: 9 11:46:20 -6.09 -4.07 -539.766053 2 1 iter: 10 11:47:20 -6.29 -4.27 -539.766227 2 1 iter: 11 11:48:20 -6.50 -4.28 -539.766051 2 1 iter: 12 11:49:20 -6.44 -4.45 -539.765259 2 1 iter: 13 11:50:20 -6.77 -4.00 -539.766112 2 1 iter: 14 11:51:20 -7.11 -4.50 -539.765723 2 1 iter: 15 11:52:20 -7.47 -4.52 -539.765872 2 1 Converged after 15 iterations. Dipole moment: (-57.959051, -56.720987, -0.577858) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.113257 Potential: -582.599538 External: +0.000000 XC: -395.418498 Entropy (-ST): -1.616439 Local: +24.947127 -------------------------- Free energy: -540.574092 Extrapolated: -539.765872 Dipole-layer corrected work functions: 5.685964, 7.439136 eV Fermi level: -6.56255 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.66474 0.49023 0 340 -6.58771 0.37504 0 341 -6.54462 0.30353 0 342 -6.50995 0.24763 1 339 -6.66312 0.48812 1 340 -6.59648 0.38935 1 341 -6.56028 0.32954 1 342 -6.51170 0.25036 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00014 -0.01335 -0.30512 1 O -0.00001 -0.00212 0.50660 2 O -0.45924 -0.00066 -0.66222 3 O 0.45901 -0.00062 -0.66224 4 O -0.00163 0.00860 0.01438 5 O 0.00424 0.05845 0.18171 6 O 0.01145 0.01442 -0.07093 7 O -0.01098 0.01384 -0.07065 8 O 0.00214 0.00452 -0.02200 9 O -0.01705 0.00221 -0.00407 10 O -0.00089 -0.00819 0.01213 11 O -0.01111 -0.00136 -0.01456 12 O 0.00198 0.00521 0.02129 13 O 0.00514 -0.00987 -0.00320 14 O 0.00019 -0.00141 -0.36394 15 O 0.00032 0.00662 0.50353 16 O -0.45192 -0.00595 -0.65492 17 O 0.45186 -0.00601 -0.65517 18 O 0.00115 -0.01167 0.00964 19 O 0.00540 -0.04219 0.42028 20 O -0.03953 -0.00345 -0.03378 21 O 0.03958 -0.00284 -0.03254 22 O 0.01626 -0.00317 0.00270 23 O -0.02768 -0.00619 0.00362 24 O -0.01694 -0.00449 -0.01604 25 O 0.01114 -0.00486 0.01749 26 O 0.01180 0.00715 -0.00137 27 O 0.02159 0.00775 0.01358 28 O -0.02983 0.02035 0.01560 29 O 0.00034 0.01934 -0.35952 30 O -0.00039 -0.00853 0.53394 31 O -0.45863 0.00739 -0.65405 32 O 0.45856 0.00745 -0.65409 33 O -0.00533 -0.01693 0.02497 34 O 0.00857 0.01507 0.44696 35 O -0.02756 -0.00376 -0.04744 36 O 0.02758 -0.00392 -0.04641 37 O 0.00611 0.00783 0.01332 38 O -0.01027 0.00236 0.00994 39 O 0.00757 0.00594 -0.01070 40 O -0.01755 0.01808 -0.01548 41 O -0.01071 -0.00209 -0.00476 42 O 0.01057 -0.01513 0.02618 43 O -0.00905 0.00584 -0.02916 44 O -0.00019 0.00765 1.44674 45 O -0.00001 -0.00799 1.42283 46 O 0.00003 -0.00016 1.39480 47 Ru 0.00018 -0.00067 1.63327 48 Ru 0.00055 0.02085 -2.40778 49 Ru -0.00005 0.06214 0.22921 50 Ru -0.00125 0.03889 -0.36313 51 Ru 0.01114 0.00411 0.00629 52 Ru 0.00120 -0.00574 -0.00062 53 Ru -0.00494 0.02353 0.01249 54 Ru -0.02047 -0.00636 -0.00090 55 Ru 0.00016 -0.00381 1.65407 56 Ru 0.00007 0.04314 -2.36859 57 Ru -0.00097 -0.07188 0.36040 58 Ru -0.00334 0.04704 -0.30518 59 Ru -0.00243 -0.00121 0.02267 60 Ru -0.00072 0.00022 0.00084 61 Ru 0.02194 -0.03825 0.01210 62 Ru 0.00024 0.00474 1.64842 63 Ru 0.00022 -0.06615 -2.39551 64 Ru 0.00203 0.04023 0.30389 65 Ru -0.00196 -0.08947 -0.32567 66 Ru 0.00509 0.01485 0.02183 67 Ru -0.00459 0.00658 0.00196 68 Ru -0.00979 0.00658 -0.00647 69 O 0.03587 0.00842 0.00547 70 O -0.00790 0.00231 0.02486 71 O -0.00315 0.00153 0.00888 72 O -0.00626 -0.00848 0.00567 73 Ti 0.02604 0.01571 -0.01187 74 Ti -0.01600 -0.00043 0.02195 Writing to Ti-BC-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.740 3.739 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 463.981 463.981 1.0% | Hamiltonian: 18.688 0.004 0.0% | Atomic: 2.399 0.028 0.0% | XC Correction: 2.371 2.371 0.0% | Calculate atomic Hamiltonians: 0.281 0.281 0.0% | Communicate: 7.872 7.872 0.0% | Hartree integrate/restrict: 0.171 0.171 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.924 1.762 0.0% | Communicate bwd 0: 0.561 0.561 0.0% | Communicate bwd 1: 0.650 0.650 0.0% | Communicate fwd 0: 0.534 0.534 0.0% | Communicate fwd 1: 0.684 0.684 0.0% | fft: 0.338 0.338 0.0% | fft2: 0.395 0.395 0.0% | XC 3D grid: 3.019 3.019 0.0% | vbar: 0.019 0.019 0.0% | LCAO initialization: 51.441 4.547 0.0% | LCAO eigensolver: 23.396 0.023 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.028 7.028 0.0% | Orbital Layouts: 16.267 16.267 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.078 0.078 0.0% | LCAO to grid: 19.764 19.764 0.0% | Set positions (LCAO WFS): 3.734 2.996 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.378 0.378 0.0% | mktci: 0.353 0.353 0.0% | Redistribute: 0.048 0.048 0.0% | SCF-cycle: 45704.331 1.948 0.0% | Davidson: 44968.491 7785.176 16.3% |------| Apply hamiltonian: 1119.182 1119.182 2.3% || Subspace diag: 6636.769 0.481 0.0% | calc_h_matrix: 2665.475 1783.967 3.7% || Apply hamiltonian: 881.508 881.508 1.8% || diagonalize: 444.494 444.494 0.9% | rotate_psi: 3526.320 3526.320 7.4% |--| calc. matrices: 18568.443 13248.891 27.8% |----------| Apply hamiltonian: 5319.552 5319.552 11.1% |---| diagonalize: 3980.313 3980.313 8.3% |--| rotate_psi: 6878.608 6878.608 14.4% |-----| Density: 95.998 0.045 0.0% | Atomic density matrices: 11.952 11.952 0.0% | Mix: 4.049 4.049 0.0% | Multipole moments: 1.208 1.208 0.0% | Pseudo density: 78.744 78.709 0.2% | Symmetrize density: 0.035 0.035 0.0% | Hamiltonian: 457.838 0.107 0.0% | Atomic: 58.420 0.696 0.0% | XC Correction: 57.724 57.724 0.1% | Calculate atomic Hamiltonians: 6.942 6.942 0.0% | Communicate: 191.245 191.245 0.4% | Hartree integrate/restrict: 4.277 4.277 0.0% | Poisson: 121.969 43.853 0.1% | Communicate bwd 0: 13.896 13.896 0.0% | Communicate bwd 1: 15.912 15.912 0.0% | Communicate fwd 0: 13.086 13.086 0.0% | Communicate fwd 1: 16.950 16.950 0.0% | fft: 8.654 8.654 0.0% | fft2: 9.618 9.618 0.0% | XC 3D grid: 74.437 74.437 0.2% | vbar: 0.441 0.441 0.0% | Orthonormalize: 180.056 0.040 0.0% | calc_s_matrix: 32.532 32.532 0.1% | inverse-cholesky: 79.189 79.189 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 68.291 68.291 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1477.659 1477.659 3.1% || ------------------------------------------------------------------- Total: 47719.890 100.0% Memory usage: 506.74 MiB Date: Thu Nov 25 11:52:36 2021