___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node431.cluster Date: Wed Dec 8 12:14:44 2021 Arch: x86_64 Pid: 33123 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: 81.67 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 OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.203323 -0.000957 20.179068 ( 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 -0.005336 -0.020674 23.363526 ( 0.0000, 0.0000, 0.0000) 9 O 3.200195 -0.002489 22.723984 ( 0.0000, 0.0000, 0.0000) 10 O 1.249557 1.549826 21.416577 ( 0.0000, 0.0000, 0.0000) 11 O 5.155851 1.550751 21.413828 ( 0.0000, 0.0000, 0.0000) 12 O -0.010255 0.005366 25.767526 ( 0.0000, 0.0000, 0.0000) 13 O 4.412519 1.556959 24.616333 ( 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 3.202666 3.107579 20.181016 ( 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 -0.004159 3.108946 23.353428 ( 0.0000, 0.0000, 0.0000) 23 O 3.200172 3.107375 22.716737 ( 0.0000, 0.0000, 0.0000) 24 O 1.250069 4.664564 21.414467 ( 0.0000, 0.0000, 0.0000) 25 O 5.156145 4.663402 21.412006 ( 0.0000, 0.0000, 0.0000) 26 O -0.005443 3.106808 25.823279 ( 0.0000, 0.0000, 0.0000) 27 O 4.412425 4.652383 24.627726 ( 0.0000, 0.0000, 0.0000) 28 O 1.961543 4.654338 24.615901 ( 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 3.205684 6.217067 20.176803 ( 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 -0.006951 6.227946 23.364140 ( 0.0000, 0.0000, 0.0000) 38 O 3.201011 6.216581 22.725492 ( 0.0000, 0.0000, 0.0000) 39 O 1.250377 7.768559 21.413413 ( 0.0000, 0.0000, 0.0000) 40 O 5.155995 7.769749 21.410786 ( 0.0000, 0.0000, 0.0000) 41 O -0.005199 6.207325 25.764000 ( 0.0000, 0.0000, 0.0000) 42 O 4.406832 7.771004 24.653772 ( 0.0000, 0.0000, 0.0000) 43 O 1.966327 7.768933 24.639060 ( 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 0.005364 -0.003187 21.416134 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203981 1.551902 21.456466 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.184824 0.000398 24.837936 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012522 1.570441 24.674308 ( 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 0.005439 3.107532 21.409094 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204572 4.664234 21.455939 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185302 3.105439 24.835075 ( 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 0.004984 6.216877 21.416657 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204687 7.769861 21.457313 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186220 6.213233 24.842379 ( 0.0000, 0.0000, 0.0000) 69 O 3.189293 6.184752 26.541873 ( 0.0000, 0.0000, 0.0000) 70 O 3.185107 3.084197 26.532773 ( 0.0000, 0.0000, 0.0000) 71 O 3.186080 0.037111 26.536906 ( 0.0000, 0.0000, 0.0000) 72 O 1.959641 1.555532 24.610564 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.012499 7.770322 24.681742 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.011924 4.640119 24.676949 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:16:46 +0.46 +inf -706.197893 4 1 iter: 2 12:17:48 +1.72 -1.02 -1862.561286 36 1 iter: 3 12:18:50 +0.11 -0.66 -594.054790 35 1 iter: 4 12:19:52 +1.14 -1.12 -654.395410 37 1 iter: 5 12:20:53 +0.91 -1.10 -611.745775 3 1 iter: 6 12:21:55 +0.43 -1.20 -586.805735 38 1 iter: 7 12:22:56 -0.70 -1.28 -563.640853 37 1 iter: 8 12:23:58 -0.72 -1.27 -546.058403 36 1 iter: 9 12:25:00 -0.51 -1.44 -547.573492 34 1 iter: 10 12:26:01 -0.87 -1.44 -543.131869 28 1 iter: 11 12:27:03 -1.06 -1.49 -542.570853 3 1 iter: 12 12:28:05 -1.20 -1.52 -540.500862 3 1 iter: 13 12:29:06 -1.34 -1.58 -539.932230 4 1 iter: 14 12:30:08 -1.57 -1.64 -540.511380 3 1 iter: 15 12:31:10 -1.71 -1.66 -542.382691 32 1 iter: 16 12:32:11 -1.86 -1.63 -540.683133 4 1 iter: 17 12:33:13 -2.03 -1.75 -540.156175 3 1 iter: 18 12:34:14 -2.17 -1.88 -539.903705 4 1 iter: 19 12:35:16 -2.25 -2.13 -539.706322 3 1 iter: 20 12:36:17 -2.37 -2.29 -539.642332 3 1 iter: 21 12:37:19 -2.47 -2.38 -540.936046 4 1 iter: 22 12:38:21 -2.76 -2.00 -539.860113 3 1 iter: 23 12:39:22 -3.31 -2.18 -539.535186 3 1 iter: 24 12:40:24 -3.51 -2.54 -539.498529 3 1 iter: 25 12:41:25 -3.32 -2.62 -539.442248 3 1 iter: 26 12:42:27 -3.45 -2.67 -539.464713 3 1 iter: 27 12:43:29 -3.72 -2.78 -539.508157 3 1 iter: 28 12:44:31 -4.06 -2.68 -539.474020 3 1 iter: 29 12:45:32 -4.07 -2.86 -539.451928 2 1 iter: 30 12:46:34 -4.06 -3.13 -539.451814 3 1 iter: 31 12:47:35 -4.52 -3.32 -539.443045 3 1 iter: 32 12:48:37 -5.32 -3.37 -539.447942 2 1 iter: 33 12:49:38 -5.26 -3.46 -539.449870 3 1 iter: 34 12:50:40 -5.28 -3.40 -539.444703 2 1 iter: 35 12:51:42 -5.43 -3.44 -539.446689 3 1 iter: 36 12:52:43 -5.49 -3.63 -539.447886 2 1 iter: 37 12:53:45 -5.68 -3.72 -539.444603 2 1 iter: 38 12:54:46 -6.02 -3.86 -539.445961 2 1 iter: 39 12:55:48 -6.14 -3.80 -539.446742 2 1 iter: 40 12:56:50 -6.28 -4.01 -539.445625 2 1 iter: 41 12:57:51 -6.68 -4.00 -539.445674 2 1 iter: 42 12:58:53 -6.79 -4.14 -539.446263 2 1 iter: 43 12:59:55 -6.70 -4.16 -539.445896 2 1 iter: 44 13:00:56 -6.84 -4.30 -539.445516 2 1 iter: 45 13:01:58 -6.90 -4.09 -539.446212 2 1 iter: 46 13:02:59 -6.88 -4.41 -539.446057 2 1 iter: 47 13:04:01 -6.92 -4.50 -539.446044 2 1 iter: 48 13:05:04 -7.54 -4.65 -539.446357 2 1 Converged after 48 iterations. Dipole moment: (-56.677370, -49.748337, -0.463212) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +422.682316 Potential: -590.199207 External: +0.000000 XC: -395.972425 Entropy (-ST): -1.817329 Local: +24.951623 -------------------------- Free energy: -540.355021 Extrapolated: -539.446357 Dipole-layer corrected work functions: 5.687705, 7.093052 eV Fermi level: -6.39038 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.46616 0.45392 0 340 -6.44310 0.41922 0 341 -6.34135 0.25321 0 342 -6.31926 0.21955 1 339 -6.47031 0.45988 1 340 -6.39517 0.34132 1 341 -6.37063 0.30052 1 342 -6.35503 0.27503 Gap: 0.024 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00145 0.01809 -0.34304 1 O -0.00135 0.00565 0.48161 2 O -0.45924 -0.00001 -0.66110 3 O 0.45822 0.00006 -0.66158 4 O -0.00476 0.00081 -0.00997 5 O 0.01904 -0.00266 0.27521 6 O -0.03019 0.00084 -0.03724 7 O 0.03332 0.00028 -0.02426 8 O 0.00652 0.66542 -1.06056 9 O -0.00428 0.01871 -0.08938 10 O -0.11369 -0.00921 -0.01494 11 O 0.10507 -0.00807 -0.01280 12 O -0.00382 0.70483 0.15006 13 O 0.09216 0.01564 0.14669 14 O 0.00147 -0.01761 -0.34713 15 O -0.00097 -0.00456 0.48123 16 O -0.45627 0.00053 -0.66262 17 O 0.45554 0.00027 -0.66332 18 O -0.00665 -0.00369 0.00419 19 O 0.01942 -0.02245 0.26402 20 O -0.03351 -0.00705 -0.03502 21 O 0.03736 -0.00400 -0.01947 22 O 0.00724 -0.53267 -0.77645 23 O -0.00829 -0.01618 -0.09861 24 O -0.05851 0.05090 -0.00605 25 O 0.04372 0.05052 -0.01392 26 O -0.01764 -0.54431 -0.38100 27 O -0.38371 -0.03893 -0.20312 28 O 0.41987 -0.05583 -0.19067 29 O 0.00166 -0.00589 -0.36653 30 O -0.00252 -0.00061 0.48627 31 O -0.45741 -0.00047 -0.66265 32 O 0.45673 -0.00026 -0.66340 33 O -0.01683 0.00113 0.01093 34 O 0.01983 -0.00192 0.21317 35 O -0.03177 0.00418 -0.04062 36 O 0.03594 0.00185 -0.02416 37 O -0.00287 -0.14051 -1.31659 38 O -0.00304 -0.00313 -0.02649 39 O -0.04184 -0.04518 -0.00575 40 O 0.03009 -0.04481 -0.01291 41 O -0.01887 -0.07497 -0.25887 42 O -0.41596 0.02364 -0.18648 43 O 0.45020 0.02923 -0.20118 44 O -0.00018 0.00229 1.41287 45 O -0.00029 -0.00200 1.41058 46 O 0.00013 0.00027 1.40619 47 Ru 0.00077 0.00063 1.62193 48 Ru 0.00210 0.00216 -2.36777 49 Ru 0.00621 -0.00805 0.43016 50 Ru -0.01127 -0.01622 -0.36090 51 Ru -0.00899 0.11239 0.02550 52 Ru -0.00646 -0.00291 -0.01255 53 Ru 0.01019 -0.25974 0.41496 54 Ru 0.03836 -0.30071 0.59344 55 Ru 0.00080 -0.00050 1.62318 56 Ru 0.00201 0.00781 -2.36395 57 Ru 0.00464 -0.00087 0.43635 58 Ru -0.01343 0.06897 -0.36045 59 Ru -0.01115 -0.09384 -0.04231 60 Ru -0.00822 0.00083 0.04490 61 Ru 0.00518 0.24022 0.37749 62 Ru 0.00065 0.00012 1.63728 63 Ru 0.00202 -0.01015 -2.36682 64 Ru 0.01087 0.00430 0.38694 65 Ru -0.01404 -0.04262 -0.34686 66 Ru 0.00237 0.00222 0.17699 67 Ru -0.00757 -0.00300 0.04822 68 Ru -0.00208 0.00620 0.77661 69 O 0.00640 -0.00592 -0.49251 70 O 0.00013 -0.04230 -0.25823 71 O 0.00460 0.03174 -0.26204 72 O -0.10627 0.02899 0.13687 73 Ti 0.08275 -1.24548 1.47562 74 Ti 0.06086 1.39623 1.68248 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.203255 -0.000946 20.178926 ( 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 -0.005243 -0.011168 23.348375 ( 0.0000, 0.0000, 0.0000) 9 O 3.200134 -0.002222 22.722707 ( 0.0000, 0.0000, 0.0000) 10 O 1.247933 1.549694 21.416364 ( 0.0000, 0.0000, 0.0000) 11 O 5.157352 1.550636 21.413645 ( 0.0000, 0.0000, 0.0000) 12 O -0.010309 0.015435 25.769670 ( 0.0000, 0.0000, 0.0000) 13 O 4.413835 1.557182 24.618429 ( 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 3.202571 3.107527 20.181075 ( 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 -0.004056 3.101336 23.342335 ( 0.0000, 0.0000, 0.0000) 23 O 3.200053 3.107144 22.715328 ( 0.0000, 0.0000, 0.0000) 24 O 1.249234 4.665291 21.414381 ( 0.0000, 0.0000, 0.0000) 25 O 5.156769 4.664124 21.411807 ( 0.0000, 0.0000, 0.0000) 26 O -0.005695 3.099032 25.817836 ( 0.0000, 0.0000, 0.0000) 27 O 4.406943 4.651827 24.624825 ( 0.0000, 0.0000, 0.0000) 28 O 1.967541 4.653541 24.613177 ( 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 3.205444 6.217083 20.176959 ( 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 -0.006992 6.225939 23.345332 ( 0.0000, 0.0000, 0.0000) 38 O 3.200968 6.216536 22.725114 ( 0.0000, 0.0000, 0.0000) 39 O 1.249779 7.767914 21.413331 ( 0.0000, 0.0000, 0.0000) 40 O 5.156425 7.769109 21.410601 ( 0.0000, 0.0000, 0.0000) 41 O -0.005468 6.206254 25.760302 ( 0.0000, 0.0000, 0.0000) 42 O 4.400890 7.771342 24.651108 ( 0.0000, 0.0000, 0.0000) 43 O 1.972759 7.769351 24.636186 ( 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 0.005235 -0.001581 21.416498 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203889 1.551860 21.456286 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.184969 -0.003313 24.843864 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011974 1.566145 24.682786 ( 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 0.005280 3.106191 21.408490 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204454 4.664246 21.456581 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185376 3.108870 24.840468 ( 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 0.005018 6.216909 21.419186 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204579 7.769818 21.458001 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186191 6.213321 24.853474 ( 0.0000, 0.0000, 0.0000) 69 O 3.189384 6.184667 26.534837 ( 0.0000, 0.0000, 0.0000) 70 O 3.185109 3.083592 26.529084 ( 0.0000, 0.0000, 0.0000) 71 O 3.186146 0.037564 26.533163 ( 0.0000, 0.0000, 0.0000) 72 O 1.958123 1.555947 24.612520 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.011317 7.752530 24.702822 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.011054 4.660065 24.700984 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:07:22 -1.87 +inf -539.962955 3 1 iter: 2 13:08:24 -1.96 -2.36 -568.773502 3 1 iter: 3 13:09:26 -2.23 -1.43 -539.711180 4 1 iter: 4 13:10:28 -2.84 -2.65 -539.736230 3 1 iter: 5 13:11:29 -3.49 -2.70 -539.658753 3 1 iter: 6 13:12:31 -3.90 -2.78 -539.648838 3 1 iter: 7 13:13:32 -4.27 -2.76 -539.635354 3 1 iter: 8 13:14:34 -4.49 -2.78 -539.626475 3 1 iter: 9 13:15:35 -4.30 -3.16 -539.626130 3 1 iter: 10 13:16:37 -4.27 -3.26 -539.625314 3 1 iter: 11 13:17:39 -4.40 -3.43 -539.632792 3 1 iter: 12 13:18:41 -4.66 -3.18 -539.620505 2 1 iter: 13 13:19:42 -4.95 -3.37 -539.617721 2 1 iter: 14 13:20:44 -5.27 -3.33 -539.625878 3 1 iter: 15 13:21:46 -5.24 -3.64 -539.618931 3 1 iter: 16 13:22:48 -5.51 -3.82 -539.620321 2 1 iter: 17 13:23:49 -5.72 -3.92 -539.622613 2 1 iter: 18 13:24:51 -6.35 -3.78 -539.620399 2 1 iter: 19 13:25:53 -6.40 -4.02 -539.620924 2 1 iter: 20 13:26:55 -6.17 -4.14 -539.620876 2 1 iter: 21 13:27:56 -6.28 -4.29 -539.619965 2 1 iter: 22 13:28:58 -6.70 -4.23 -539.620568 2 1 iter: 23 13:29:59 -7.04 -4.40 -539.621112 2 1 iter: 24 13:31:01 -7.11 -4.31 -539.619515 2 1 iter: 25 13:32:03 -7.11 -4.08 -539.620749 2 1 iter: 26 13:33:04 -7.54 -4.48 -539.620454 2 1 Converged after 26 iterations. Dipole moment: (-56.744437, -51.291794, -0.416189) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +426.193948 Potential: -593.086913 External: +0.000000 XC: -396.718232 Entropy (-ST): -1.818655 Local: +24.900071 -------------------------- Free energy: -540.529782 Extrapolated: -539.620454 Dipole-layer corrected work functions: 5.688048, 6.950730 eV Fermi level: -6.31939 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.39414 0.45242 0 340 -6.36983 0.41566 0 341 -6.27012 0.25285 0 342 -6.24904 0.22069 1 339 -6.40021 0.46115 1 340 -6.32403 0.34106 1 341 -6.29706 0.29627 1 342 -6.28154 0.27099 Gap: 0.027 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00147 0.01540 -0.34684 1 O -0.00134 0.00604 0.48186 2 O -0.45930 0.00001 -0.66014 3 O 0.45828 0.00007 -0.66062 4 O -0.00440 0.00189 -0.00879 5 O 0.01862 -0.00691 0.27231 6 O -0.02689 0.00093 -0.03937 7 O 0.02996 0.00035 -0.02663 8 O 0.01301 0.50211 -0.60338 9 O -0.00417 0.02373 -0.06462 10 O -0.05568 -0.00257 -0.04937 11 O 0.04105 -0.00276 -0.05638 12 O 0.01801 0.35361 0.14151 13 O -0.00628 0.00118 0.18651 14 O 0.00146 -0.01494 -0.35117 15 O -0.00094 -0.00495 0.48168 16 O -0.45659 0.00006 -0.66208 17 O 0.45586 -0.00018 -0.66276 18 O -0.00683 -0.00448 0.00288 19 O 0.01894 -0.01614 0.25395 20 O -0.03177 -0.00756 -0.03689 21 O 0.03547 -0.00455 -0.02164 22 O -0.00445 -0.41318 -0.48005 23 O -0.00773 -0.02235 -0.07622 24 O -0.03628 0.04389 -0.01333 25 O 0.01954 0.04235 -0.02455 26 O -0.02842 -0.27698 -0.29390 27 O -0.15893 0.03434 -0.14524 28 O 0.20381 -0.00150 -0.14761 29 O 0.00164 -0.00543 -0.37256 30 O -0.00246 -0.00052 0.48764 31 O -0.45768 -0.00001 -0.66214 32 O 0.45698 0.00017 -0.66287 33 O -0.01544 0.00115 0.00790 34 O 0.02044 -0.00224 0.22876 35 O -0.02981 0.00455 -0.04268 36 O 0.03384 0.00228 -0.02651 37 O 0.01375 -0.07910 -0.60001 38 O -0.00353 -0.00138 -0.02524 39 O -0.02154 -0.04130 -0.00987 40 O 0.00860 -0.04031 -0.01954 41 O -0.00591 -0.02057 0.14206 42 O -0.14110 -0.01480 -0.14399 43 O 0.16394 -0.00643 -0.15492 44 O -0.00019 0.00241 1.41049 45 O -0.00030 -0.00206 1.40808 46 O 0.00010 0.00024 1.40445 47 Ru 0.00074 0.00031 1.62656 48 Ru 0.00208 0.00219 -2.36678 49 Ru 0.00612 -0.00808 0.42912 50 Ru -0.01095 -0.01819 -0.38017 51 Ru -0.00779 0.09265 -0.00206 52 Ru -0.00605 -0.00441 0.00605 53 Ru 0.01424 -0.01926 -0.08077 54 Ru 0.02549 -0.13543 0.09094 55 Ru 0.00078 -0.00030 1.62792 56 Ru 0.00201 0.00807 -2.36365 57 Ru 0.00448 -0.00096 0.43586 58 Ru -0.01322 0.07560 -0.37217 59 Ru -0.00951 -0.07693 0.02362 60 Ru -0.00746 0.01679 0.04808 61 Ru 0.01070 0.02433 -0.09012 62 Ru 0.00064 0.00009 1.64428 63 Ru 0.00202 -0.01050 -2.36676 64 Ru 0.01051 0.00425 0.38951 65 Ru -0.01382 -0.04842 -0.35759 66 Ru -0.00037 -0.00123 -0.14488 67 Ru -0.00658 -0.01723 0.04597 68 Ru 0.01023 -0.01339 -0.14299 69 O -0.00396 -0.00569 0.28170 70 O -0.00909 -0.03649 0.14205 71 O -0.00294 0.02389 0.14967 72 O -0.00427 0.01313 0.18160 73 Ti 0.04155 -0.62252 0.94086 74 Ti 0.05288 0.69660 1.09645 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.203130 -0.000897 20.178673 ( 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 -0.004900 0.003626 23.329615 ( 0.0000, 0.0000, 0.0000) 9 O 3.200016 -0.001570 22.720789 ( 0.0000, 0.0000, 0.0000) 10 O 1.246142 1.549597 21.415099 ( 0.0000, 0.0000, 0.0000) 11 O 5.158752 1.550538 21.412216 ( 0.0000, 0.0000, 0.0000) 12 O -0.009883 0.026742 25.773698 ( 0.0000, 0.0000, 0.0000) 13 O 4.414028 1.557270 24.623547 ( 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 3.202378 3.107403 20.181162 ( 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 -0.004137 3.089218 23.327663 ( 0.0000, 0.0000, 0.0000) 23 O 3.199833 3.106536 22.713091 ( 0.0000, 0.0000, 0.0000) 24 O 1.248125 4.666557 21.414032 ( 0.0000, 0.0000, 0.0000) 25 O 5.157412 4.665351 21.411153 ( 0.0000, 0.0000, 0.0000) 26 O -0.006458 3.090205 25.809208 ( 0.0000, 0.0000, 0.0000) 27 O 4.401610 4.652522 24.620505 ( 0.0000, 0.0000, 0.0000) 28 O 1.974109 4.653294 24.608846 ( 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 3.205003 6.217115 20.177193 ( 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 -0.006666 6.223474 23.325692 ( 0.0000, 0.0000, 0.0000) 38 O 3.200870 6.216491 22.724396 ( 0.0000, 0.0000, 0.0000) 39 O 1.249094 7.766733 21.413067 ( 0.0000, 0.0000, 0.0000) 40 O 5.156749 7.767953 21.410074 ( 0.0000, 0.0000, 0.0000) 41 O -0.005684 6.205469 25.762807 ( 0.0000, 0.0000, 0.0000) 42 O 4.395871 7.771068 24.646882 ( 0.0000, 0.0000, 0.0000) 43 O 1.978465 7.769303 24.631636 ( 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 0.005011 0.001110 21.416543 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203716 1.551741 21.456387 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185356 -0.004761 24.843446 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011205 1.561699 24.687243 ( 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 0.005005 3.103955 21.408909 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204241 4.664660 21.457927 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185658 3.110369 24.839680 ( 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 0.005018 6.216887 21.416304 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204390 7.769385 21.459308 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186433 6.213017 24.852892 ( 0.0000, 0.0000, 0.0000) 69 O 3.189312 6.184506 26.539883 ( 0.0000, 0.0000, 0.0000) 70 O 3.184887 3.082540 26.531591 ( 0.0000, 0.0000, 0.0000) 71 O 3.186091 0.038268 26.535843 ( 0.0000, 0.0000, 0.0000) 72 O 1.957618 1.556377 24.617480 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.009988 7.732607 24.731405 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.009531 4.682369 24.734154 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:35:22 -1.80 +inf -539.916260 4 1 iter: 2 13:36:24 -2.12 -2.39 -542.999581 36 1 iter: 3 13:37:25 -2.19 -1.96 -548.740270 4 1 iter: 4 13:38:27 -2.78 -1.59 -540.217199 3 1 iter: 5 13:39:29 -3.10 -2.25 -539.774991 3 1 iter: 6 13:40:31 -3.42 -2.74 -539.715765 3 1 iter: 7 13:41:32 -4.10 -3.01 -539.723398 3 1 iter: 8 13:42:34 -3.97 -3.07 -539.716364 2 1 iter: 9 13:43:35 -3.88 -3.25 -539.736748 3 1 iter: 10 13:44:37 -4.45 -3.05 -539.716745 3 1 iter: 11 13:45:39 -4.58 -3.37 -539.722341 3 1 iter: 12 13:46:40 -4.66 -3.36 -539.726107 3 1 iter: 13 13:47:42 -4.82 -3.11 -539.714511 3 1 iter: 14 13:48:44 -4.59 -3.62 -539.709301 2 1 iter: 15 13:49:45 -5.35 -3.56 -539.715903 2 1 iter: 16 13:50:47 -5.24 -3.71 -539.710370 2 1 iter: 17 13:51:49 -5.71 -3.73 -539.713174 2 1 iter: 18 13:52:50 -5.92 -3.89 -539.714637 2 1 iter: 19 13:53:52 -6.03 -3.68 -539.711971 2 1 iter: 20 13:54:53 -6.42 -3.96 -539.712231 2 1 iter: 21 13:55:55 -6.39 -4.14 -539.712985 2 1 iter: 22 13:56:56 -6.44 -4.27 -539.711652 2 1 iter: 23 13:57:58 -6.50 -4.13 -539.712943 2 1 iter: 24 13:59:00 -6.67 -4.26 -539.713652 2 1 iter: 25 14:00:02 -6.95 -4.17 -539.712512 2 1 iter: 26 14:01:04 -7.12 -4.33 -539.713104 2 1 iter: 27 14:02:05 -6.98 -4.71 -539.713391 2 1 iter: 28 14:03:07 -7.41 -4.73 -539.713095 2 1 Converged after 28 iterations. Dipole moment: (-56.863474, -53.566159, -0.392076) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +426.854026 Potential: -593.610389 External: +0.000000 XC: -396.943494 Entropy (-ST): -1.818362 Local: +24.895943 -------------------------- Free energy: -540.622276 Extrapolated: -539.713095 Dipole-layer corrected work functions: 5.688310, 6.877835 eV Fermi level: -6.28307 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.35789 0.45252 0 340 -6.33326 0.41526 0 341 -6.23606 0.25640 0 342 -6.21260 0.22051 1 339 -6.36459 0.46214 1 340 -6.28803 0.34159 1 341 -6.25748 0.29091 1 342 -6.24276 0.26704 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00145 0.01312 -0.34760 1 O -0.00131 0.00680 0.48230 2 O -0.45909 -0.00006 -0.66026 3 O 0.45809 -0.00001 -0.66073 4 O -0.00362 -0.00194 -0.00124 5 O 0.01799 -0.01160 0.26998 6 O -0.02333 0.00108 -0.03932 7 O 0.02632 0.00046 -0.02701 8 O -0.01088 0.28321 -0.10836 9 O -0.00353 0.02555 -0.01594 10 O 0.03884 0.00798 -0.09067 11 O -0.04975 0.00535 -0.10510 12 O 0.02482 -0.02955 0.09819 13 O -0.04791 -0.00991 0.16490 14 O 0.00142 -0.01294 -0.35139 15 O -0.00087 -0.00568 0.48219 16 O -0.45638 0.00029 -0.66246 17 O 0.45569 0.00006 -0.66313 18 O -0.00679 -0.00031 0.00586 19 O 0.01833 -0.00960 0.24872 20 O -0.02994 -0.00766 -0.03589 21 O 0.03341 -0.00481 -0.02128 22 O -0.02837 -0.28346 -0.06514 23 O -0.00463 -0.02710 -0.02675 24 O -0.00523 0.02275 -0.03008 25 O -0.00896 0.02125 -0.04241 26 O -0.03241 -0.02050 -0.18393 27 O 0.11503 0.07589 -0.11881 28 O -0.08881 0.03402 -0.10309 29 O 0.00159 -0.00471 -0.37843 30 O -0.00230 -0.00046 0.48953 31 O -0.45732 -0.00016 -0.66259 32 O 0.45664 0.00001 -0.66331 33 O -0.01238 0.00056 0.00908 34 O 0.02055 -0.00229 0.22113 35 O -0.02777 0.00448 -0.04181 36 O 0.03158 0.00239 -0.02627 37 O -0.00863 -0.03394 0.20280 38 O -0.00374 0.00133 0.01183 39 O 0.00117 -0.02375 -0.02525 40 O -0.01157 -0.02305 -0.03451 41 O -0.00195 0.05376 0.70311 42 O 0.18728 -0.02749 -0.11773 43 O -0.14027 -0.02383 -0.11132 44 O -0.00015 0.00196 1.40917 45 O -0.00026 -0.00157 1.40677 46 O 0.00010 0.00023 1.40337 47 Ru 0.00069 -0.00042 1.62866 48 Ru 0.00196 0.00199 -2.36285 49 Ru 0.00602 -0.01020 0.43520 50 Ru -0.01044 -0.01689 -0.40043 51 Ru -0.00636 0.02932 -0.05597 52 Ru -0.00687 -0.00482 -0.01627 53 Ru 0.01392 0.14782 -0.02042 54 Ru 0.00761 -0.01282 -0.37201 55 Ru 0.00073 0.00019 1.62997 56 Ru 0.00190 0.00911 -2.36103 57 Ru 0.00425 0.00068 0.44375 58 Ru -0.01273 0.07024 -0.39044 59 Ru -0.00771 -0.02268 0.04482 60 Ru -0.00783 0.01033 0.00928 61 Ru 0.01828 -0.12015 -0.01661 62 Ru 0.00061 0.00020 1.64963 63 Ru 0.00193 -0.01141 -2.36453 64 Ru 0.00986 0.00453 0.39693 65 Ru -0.01334 -0.04557 -0.37734 66 Ru -0.00469 -0.00052 -0.36691 67 Ru -0.00703 -0.00862 0.00512 68 Ru 0.02547 -0.03464 -0.07950 69 O 0.00271 -0.00741 0.16466 70 O 0.00239 -0.01495 0.05291 71 O -0.00201 0.00536 0.07574 72 O 0.05895 -0.00136 0.15394 73 Ti 0.02472 0.09139 0.34661 74 Ti 0.01859 -0.11041 0.39333 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O RuO 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 3.203033 -0.000920 20.178585 ( 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 -0.005018 0.012692 23.322121 ( 0.0000, 0.0000, 0.0000) 9 O 3.199923 -0.000961 22.719976 ( 0.0000, 0.0000, 0.0000) 10 O 1.246273 1.549702 21.413232 ( 0.0000, 0.0000, 0.0000) 11 O 5.158340 1.550599 21.410068 ( 0.0000, 0.0000, 0.0000) 12 O -0.009373 0.029712 25.776477 ( 0.0000, 0.0000, 0.0000) 13 O 4.413402 1.557142 24.627698 ( 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 3.202209 3.107368 20.181290 ( 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 -0.004640 3.080905 23.322258 ( 0.0000, 0.0000, 0.0000) 23 O 3.199694 3.105912 22.712009 ( 0.0000, 0.0000, 0.0000) 24 O 1.247712 4.667294 21.413423 ( 0.0000, 0.0000, 0.0000) 25 O 5.157460 4.666053 21.410255 ( 0.0000, 0.0000, 0.0000) 26 O -0.007206 3.087126 25.803603 ( 0.0000, 0.0000, 0.0000) 27 O 4.401896 4.653913 24.617200 ( 0.0000, 0.0000, 0.0000) 28 O 1.974586 4.653738 24.605843 ( 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 3.204669 6.217134 20.177419 ( 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 -0.006766 6.222138 23.323030 ( 0.0000, 0.0000, 0.0000) 38 O 3.200779 6.216500 22.724421 ( 0.0000, 0.0000, 0.0000) 39 O 1.248905 7.766005 21.412560 ( 0.0000, 0.0000, 0.0000) 40 O 5.156664 7.767243 21.409341 ( 0.0000, 0.0000, 0.0000) 41 O -0.005796 6.206126 25.775193 ( 0.0000, 0.0000, 0.0000) 42 O 4.397429 7.770580 24.643647 ( 0.0000, 0.0000, 0.0000) 43 O 1.977935 7.768932 24.628426 ( 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 0.004839 0.002348 21.415612 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203550 1.551628 21.456091 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185694 -0.002935 24.843857 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010852 1.560050 24.682673 ( 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 0.004796 3.102955 21.409693 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204046 4.664920 21.458427 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.186044 3.109003 24.840015 ( 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 0.004939 6.216879 21.409640 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204215 7.769147 21.459735 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186924 6.212360 24.852966 ( 0.0000, 0.0000, 0.0000) 69 O 3.189360 6.184333 26.542709 ( 0.0000, 0.0000, 0.0000) 70 O 3.184889 3.081997 26.532455 ( 0.0000, 0.0000, 0.0000) 71 O 3.186055 0.038556 26.537135 ( 0.0000, 0.0000, 0.0000) 72 O 1.958354 1.556490 24.621389 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.009140 7.728063 24.745753 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.008800 4.687315 24.750586 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:05:26 -2.43 +inf -539.869592 3 1 iter: 2 14:06:27 -2.07 -2.41 -559.366693 3 1 iter: 3 14:07:29 -2.28 -1.49 -540.072092 3 1 iter: 4 14:08:31 -2.87 -2.45 -539.928505 4 1 iter: 5 14:09:33 -3.66 -2.51 -539.799891 3 1 iter: 6 14:10:34 -3.92 -2.94 -539.760237 3 1 iter: 7 14:11:36 -4.21 -3.29 -539.745016 3 1 iter: 8 14:12:38 -4.71 -3.52 -539.743393 2 1 iter: 9 14:13:39 -4.93 -3.60 -539.746123 3 1 iter: 10 14:14:41 -5.08 -3.60 -539.756074 3 1 iter: 11 14:15:43 -5.12 -3.20 -539.745302 2 1 iter: 12 14:16:44 -5.26 -3.71 -539.740671 2 1 iter: 13 14:17:46 -5.58 -3.64 -539.745982 3 1 iter: 14 14:18:48 -5.38 -3.75 -539.741247 3 1 iter: 15 14:19:49 -5.78 -4.08 -539.740455 2 1 iter: 16 14:20:51 -6.15 -3.66 -539.741432 2 1 iter: 17 14:21:53 -6.51 -4.02 -539.742015 2 1 iter: 18 14:22:54 -6.72 -4.21 -539.742285 2 1 iter: 19 14:23:56 -6.64 -4.32 -539.743362 2 1 iter: 20 14:24:58 -7.21 -4.48 -539.742769 2 1 iter: 21 14:25:59 -7.27 -4.46 -539.741957 2 1 iter: 22 14:27:01 -7.05 -4.08 -539.743166 2 1 iter: 23 14:28:02 -7.39 -4.69 -539.743195 2 1 iter: 24 14:29:04 -7.76 -4.62 -539.742861 2 1 Converged after 24 iterations. Dipole moment: (-56.854094, -54.759172, -0.387621) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +426.231654 Potential: -593.089586 External: +0.000000 XC: -396.873779 Entropy (-ST): -1.817630 Local: +24.897665 -------------------------- Free energy: -540.651676 Extrapolated: -539.742861 Dipole-layer corrected work functions: 5.688474, 6.864484 eV Fermi level: -6.27648 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.35124 0.45244 0 340 -6.32488 0.41247 0 341 -6.23126 0.25923 0 342 -6.20650 0.22123 1 339 -6.35808 0.46226 1 340 -6.28147 0.34166 1 341 -6.24954 0.28870 1 342 -6.23482 0.26490 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00143 0.01327 -0.34745 1 O -0.00131 0.00795 0.48156 2 O -0.45995 -0.00008 -0.66074 3 O 0.45897 -0.00003 -0.66119 4 O -0.00370 -0.00521 -0.00277 5 O 0.01789 -0.01236 0.26152 6 O -0.02232 0.00120 -0.03949 7 O 0.02526 0.00054 -0.02749 8 O -0.02578 0.22998 0.04762 9 O -0.00291 0.02632 -0.00217 10 O 0.06337 0.01093 -0.10982 11 O -0.06715 0.00838 -0.12221 12 O 0.02439 -0.11295 0.05781 13 O -0.02314 -0.01223 0.12708 14 O 0.00140 -0.01302 -0.35066 15 O -0.00083 -0.00669 0.48128 16 O -0.45705 0.00035 -0.66315 17 O 0.45639 0.00013 -0.66382 18 O -0.00722 0.00321 0.00194 19 O 0.01823 -0.00800 0.24580 20 O -0.02963 -0.00790 -0.03471 21 O 0.03292 -0.00521 -0.02067 22 O -0.03171 -0.25709 0.00889 23 O -0.00177 -0.02978 -0.01063 24 O -0.00158 0.01101 -0.04137 25 O -0.00826 0.01016 -0.05225 26 O -0.01701 0.04294 -0.12242 27 O 0.14088 0.05161 -0.09143 28 O -0.12924 0.02452 -0.06256 29 O 0.00155 -0.00453 -0.38175 30 O -0.00217 -0.00058 0.49035 31 O -0.45784 -0.00020 -0.66333 32 O 0.45719 -0.00004 -0.66404 33 O -0.01103 -0.00003 0.01014 34 O 0.02045 -0.00215 0.19647 35 O -0.02724 0.00461 -0.04059 36 O 0.03088 0.00272 -0.02560 37 O -0.00198 -0.01886 0.33851 38 O -0.00342 0.00313 0.00608 39 O 0.00029 -0.01468 -0.03951 40 O -0.00754 -0.01429 -0.04689 41 O 0.00595 0.06932 0.76551 42 O 0.18910 -0.00908 -0.09831 43 O -0.14647 -0.00993 -0.07581 44 O -0.00011 0.00255 1.41037 45 O -0.00023 -0.00197 1.40803 46 O 0.00012 0.00005 1.40438 47 Ru 0.00067 0.00002 1.62938 48 Ru 0.00188 0.00194 -2.36400 49 Ru 0.00602 -0.01172 0.43645 50 Ru -0.01020 -0.01311 -0.41106 51 Ru -0.00624 -0.01020 -0.06643 52 Ru -0.00695 -0.00344 -0.02518 53 Ru 0.01502 0.08458 -0.00620 54 Ru -0.00166 -0.02458 -0.43031 55 Ru 0.00070 -0.00014 1.63063 56 Ru 0.00178 0.00935 -2.36188 57 Ru 0.00408 0.00182 0.44671 58 Ru -0.01239 0.05593 -0.40564 59 Ru -0.00703 0.01047 0.02511 60 Ru -0.00771 0.00472 0.00317 61 Ru 0.01758 -0.06933 -0.01566 62 Ru 0.00060 0.00009 1.65172 63 Ru 0.00183 -0.01158 -2.36540 64 Ru 0.00940 0.00476 0.39824 65 Ru -0.01299 -0.03546 -0.39574 66 Ru -0.00911 0.00165 -0.20276 67 Ru -0.00695 -0.00242 0.00278 68 Ru 0.02665 -0.01238 -0.03877 69 O 0.00373 -0.00658 0.07507 70 O 0.00722 0.00572 0.04253 71 O -0.00086 -0.01377 0.05374 72 O 0.05283 -0.00576 0.13132 73 Ti 0.01274 0.20220 0.18210 74 Ti 0.00209 -0.18800 0.19040 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202763 -0.001123 20.178316 ( 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 -0.005992 0.034985 23.309552 ( 0.0000, 0.0000, 0.0000) 9 O 3.199689 0.000788 22.718445 ( 0.0000, 0.0000, 0.0000) 10 O 1.248022 1.550158 21.407077 ( 0.0000, 0.0000, 0.0000) 11 O 5.156073 1.550921 21.403158 ( 0.0000, 0.0000, 0.0000) 12 O -0.007907 0.032889 25.782573 ( 0.0000, 0.0000, 0.0000) 13 O 4.412269 1.556634 24.637885 ( 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 3.201721 3.107416 20.181516 ( 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 -0.006290 3.059292 23.311991 ( 0.0000, 0.0000, 0.0000) 23 O 3.199424 3.104039 22.709815 ( 0.0000, 0.0000, 0.0000) 24 O 1.246849 4.668826 21.411220 ( 0.0000, 0.0000, 0.0000) 25 O 5.157466 4.667511 21.407284 ( 0.0000, 0.0000, 0.0000) 26 O -0.008766 3.082261 25.790746 ( 0.0000, 0.0000, 0.0000) 27 O 4.405100 4.657181 24.609131 ( 0.0000, 0.0000, 0.0000) 28 O 1.972910 4.654848 24.599167 ( 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 3.203798 6.217160 20.178093 ( 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 -0.006879 6.219216 23.324886 ( 0.0000, 0.0000, 0.0000) 38 O 3.200537 6.216605 22.724444 ( 0.0000, 0.0000, 0.0000) 39 O 1.248465 7.764382 21.410543 ( 0.0000, 0.0000, 0.0000) 40 O 5.156463 7.765658 21.406757 ( 0.0000, 0.0000, 0.0000) 41 O -0.005788 6.208926 25.815095 ( 0.0000, 0.0000, 0.0000) 42 O 4.403605 7.769791 24.635462 ( 0.0000, 0.0000, 0.0000) 43 O 1.974571 7.768288 24.620984 ( 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 0.004370 0.004060 21.412350 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203078 1.551360 21.454858 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186684 0.000851 24.845240 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010298 1.555719 24.665132 ( 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 0.004244 3.101632 21.411330 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203506 4.665431 21.459439 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187138 3.106173 24.840784 ( 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 0.004535 6.216934 21.395686 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203729 7.768732 21.460662 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188425 6.211226 24.853918 ( 0.0000, 0.0000, 0.0000) 69 O 3.189549 6.183872 26.547685 ( 0.0000, 0.0000, 0.0000) 70 O 3.185114 3.081340 26.534555 ( 0.0000, 0.0000, 0.0000) 71 O 3.185992 0.038567 26.540085 ( 0.0000, 0.0000, 0.0000) 72 O 1.960582 1.556564 24.631434 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.007324 7.723240 24.776688 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.007521 4.693998 24.785408 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:31:21 -1.70 +inf -540.986151 4 1 iter: 2 14:32:23 -1.26 -1.99 -657.551453 3 1 iter: 3 14:33:24 -1.49 -1.11 -542.652238 36 1 iter: 4 14:34:26 -1.74 -2.02 -540.171630 4 1 iter: 5 14:35:27 -2.43 -2.39 -540.397028 3 1 iter: 6 14:36:29 -2.69 -2.30 -539.965056 3 1 iter: 7 14:37:31 -2.64 -2.69 -539.824098 4 1 iter: 8 14:38:32 -3.28 -2.55 -539.839677 3 1 iter: 9 14:39:34 -3.42 -2.92 -539.784992 3 1 iter: 10 14:40:36 -3.79 -2.93 -539.803651 3 1 iter: 11 14:41:37 -4.01 -3.11 -539.803936 3 1 iter: 12 14:42:39 -4.17 -3.18 -539.800664 3 1 iter: 13 14:43:40 -4.31 -3.26 -539.785037 3 1 iter: 14 14:44:42 -4.57 -3.40 -539.787681 3 1 iter: 15 14:45:44 -5.03 -3.40 -539.792504 2 1 iter: 16 14:46:45 -5.03 -3.57 -539.784245 3 1 iter: 17 14:47:47 -5.16 -3.34 -539.791446 3 1 iter: 18 14:48:49 -5.46 -3.83 -539.788126 2 1 iter: 19 14:49:50 -5.81 -3.85 -539.788156 2 1 iter: 20 14:50:52 -6.03 -3.94 -539.788335 2 1 iter: 21 14:51:53 -6.14 -3.74 -539.789398 2 1 iter: 22 14:52:55 -6.24 -4.08 -539.788511 2 1 iter: 23 14:53:56 -6.25 -4.07 -539.793471 2 1 iter: 24 14:54:58 -6.35 -3.84 -539.789701 2 1 iter: 25 14:55:59 -6.58 -4.44 -539.790650 2 1 iter: 26 14:57:01 -6.76 -4.21 -539.790149 2 1 iter: 27 14:58:02 -6.93 -4.42 -539.790675 2 1 iter: 28 14:59:04 -7.18 -4.34 -539.790506 2 1 iter: 29 15:00:05 -7.10 -4.45 -539.790406 2 1 iter: 30 15:01:07 -6.99 -4.59 -539.788972 2 1 iter: 31 15:02:08 -7.40 -4.44 -539.790096 2 1 Converged after 31 iterations. Dipole moment: (-56.762345, -57.094892, -0.386790) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +424.227685 Potential: -591.456208 External: +0.000000 XC: -396.564226 Entropy (-ST): -1.815022 Local: +24.910164 -------------------------- Free energy: -540.697607 Extrapolated: -539.790096 Dipole-layer corrected work functions: 5.687999, 6.861486 eV Fermi level: -6.27474 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.34989 0.45300 0 340 -6.31787 0.40412 0 341 -6.23363 0.26576 0 342 -6.21166 0.23154 1 339 -6.35667 0.46273 1 340 -6.28025 0.34252 1 341 -6.24534 0.28468 1 342 -6.23086 0.26135 Gap: 0.035 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00132 0.01642 -0.34619 1 O -0.00131 0.00920 0.48035 2 O -0.46065 -0.00025 -0.66118 3 O 0.45976 -0.00021 -0.66158 4 O -0.00320 -0.01641 -0.00831 5 O 0.01799 -0.01201 0.23088 6 O -0.02027 0.00132 -0.03975 7 O 0.02306 0.00053 -0.02845 8 O -0.01619 0.08836 0.22307 9 O -0.00081 0.01573 0.03117 10 O 0.08472 0.00856 -0.11791 11 O -0.07372 0.00927 -0.11330 12 O 0.01931 -0.21411 -0.01262 13 O 0.03813 -0.02813 0.00932 14 O 0.00133 -0.01619 -0.34768 15 O -0.00070 -0.00767 0.47963 16 O -0.45681 0.00127 -0.66406 17 O 0.45625 0.00108 -0.66472 18 O -0.00669 0.01575 -0.00976 19 O 0.01819 -0.00532 0.23520 20 O -0.02851 -0.00831 -0.03208 21 O 0.03127 -0.00602 -0.01944 22 O -0.02065 -0.10289 0.13998 23 O 0.00418 -0.02464 0.02930 24 O 0.00208 -0.01628 -0.04139 25 O -0.00490 -0.01388 -0.04375 26 O 0.02796 0.14027 0.04933 27 O 0.10896 -0.03322 -0.00065 28 O -0.11945 -0.00703 0.03777 29 O 0.00153 -0.00382 -0.38953 30 O -0.00180 -0.00089 0.49291 31 O -0.45720 -0.00095 -0.66443 32 O 0.45662 -0.00079 -0.66511 33 O -0.00721 -0.00162 0.01077 34 O 0.01957 -0.00214 0.12086 35 O -0.02577 0.00487 -0.03754 36 O 0.02891 0.00347 -0.02388 37 O 0.00815 0.01912 0.44609 38 O -0.00202 0.00457 -0.00399 39 O -0.00377 0.00909 -0.04804 40 O 0.00054 0.00818 -0.04766 41 O -0.00210 0.07615 0.62414 42 O 0.09380 0.02376 -0.07166 43 O -0.06219 0.01477 -0.00848 44 O -0.00003 0.00268 1.41057 45 O -0.00015 -0.00188 1.40846 46 O 0.00015 -0.00016 1.40383 47 Ru 0.00060 -0.00003 1.63232 48 Ru 0.00168 0.00153 -2.36235 49 Ru 0.00600 -0.01579 0.43810 50 Ru -0.00966 -0.00265 -0.43017 51 Ru -0.00528 -0.04735 -0.06047 52 Ru -0.00605 -0.00104 -0.03358 53 Ru 0.01595 -0.07513 0.04114 54 Ru -0.01047 -0.06026 -0.38982 55 Ru 0.00063 -0.00013 1.63314 56 Ru 0.00147 0.01093 -2.36033 57 Ru 0.00356 0.00489 0.45217 58 Ru -0.01128 0.02867 -0.43344 59 Ru -0.00455 0.03715 -0.02465 60 Ru -0.00803 -0.00065 -0.00334 61 Ru 0.00993 0.06829 0.01748 62 Ru 0.00054 0.00010 1.65666 63 Ru 0.00157 -0.01269 -2.36419 64 Ru 0.00804 0.00546 0.40250 65 Ru -0.01188 -0.01986 -0.43244 66 Ru -0.01379 0.00193 0.24241 67 Ru -0.00753 0.00477 0.00414 68 Ru 0.01810 0.03607 0.00005 69 O 0.00209 0.00070 -0.09981 70 O 0.01691 0.05223 0.00069 71 O 0.00424 -0.05489 0.00226 72 O 0.04903 -0.01637 0.04192 73 Ti -0.00081 0.23022 -0.11251 74 Ti 0.00192 -0.16371 -0.16214 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202595 -0.001494 20.178062 ( 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 -0.006568 0.046007 23.307453 ( 0.0000, 0.0000, 0.0000) 9 O 3.199575 0.001776 22.718321 ( 0.0000, 0.0000, 0.0000) 10 O 1.250133 1.550477 21.402530 ( 0.0000, 0.0000, 0.0000) 11 O 5.153911 1.551202 21.398387 ( 0.0000, 0.0000, 0.0000) 12 O -0.006956 0.030796 25.785087 ( 0.0000, 0.0000, 0.0000) 13 O 4.412375 1.555912 24.642406 ( 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 3.201401 3.107710 20.181451 ( 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 -0.007312 3.048495 23.309944 ( 0.0000, 0.0000, 0.0000) 23 O 3.199374 3.102845 22.709372 ( 0.0000, 0.0000, 0.0000) 24 O 1.246512 4.669218 21.409645 ( 0.0000, 0.0000, 0.0000) 25 O 5.157373 4.667916 21.405349 ( 0.0000, 0.0000, 0.0000) 26 O -0.008971 3.082443 25.786067 ( 0.0000, 0.0000, 0.0000) 27 O 4.408207 4.658019 24.605673 ( 0.0000, 0.0000, 0.0000) 28 O 1.970324 4.655218 24.596898 ( 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 3.203302 6.217144 20.178560 ( 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 -0.006831 6.218285 23.332932 ( 0.0000, 0.0000, 0.0000) 38 O 3.200399 6.216719 22.724428 ( 0.0000, 0.0000, 0.0000) 39 O 1.248221 7.763838 21.408937 ( 0.0000, 0.0000, 0.0000) 40 O 5.156364 7.765114 21.404919 ( 0.0000, 0.0000, 0.0000) 41 O -0.005897 6.211363 25.842353 ( 0.0000, 0.0000, 0.0000) 42 O 4.407790 7.769792 24.630658 ( 0.0000, 0.0000, 0.0000) 43 O 1.972154 7.768210 24.617559 ( 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 0.004080 0.004161 21.409983 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202775 1.551222 21.453788 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187374 0.001376 24.846628 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010199 1.552897 24.651266 ( 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 0.003932 3.101542 21.411650 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203135 4.665663 21.459822 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187768 3.105996 24.841578 ( 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 0.004147 6.216975 21.393532 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203389 7.768612 21.461126 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.189356 6.211289 24.854251 ( 0.0000, 0.0000, 0.0000) 69 O 3.189660 6.183696 26.548228 ( 0.0000, 0.0000, 0.0000) 70 O 3.185492 3.081914 26.535349 ( 0.0000, 0.0000, 0.0000) 71 O 3.186042 0.037674 26.541344 ( 0.0000, 0.0000, 0.0000) 72 O 1.962438 1.556318 24.636398 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006507 7.724699 24.788283 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.006836 4.694293 24.797917 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:04:22 -2.26 +inf -540.655231 3 1 iter: 2 15:05:24 -1.37 -2.06 -637.070471 36 1 iter: 3 15:06:25 -1.71 -1.16 -543.614420 37 1 iter: 4 15:07:27 -2.04 -1.92 -540.168047 3 1 iter: 5 15:08:29 -2.72 -2.56 -540.337721 4 1 iter: 6 15:09:31 -3.11 -2.33 -539.982892 3 1 iter: 7 15:10:32 -2.96 -2.67 -539.904499 3 1 iter: 8 15:11:34 -3.60 -2.46 -539.844336 3 1 iter: 9 15:12:35 -4.01 -3.10 -539.804804 3 1 iter: 10 15:13:37 -4.34 -3.27 -539.805026 3 1 iter: 11 15:14:39 -4.42 -3.35 -539.828642 3 1 iter: 12 15:15:41 -4.77 -3.13 -539.814351 2 1 iter: 13 15:16:42 -5.04 -3.54 -539.815652 3 1 iter: 14 15:17:44 -5.16 -3.48 -539.813925 2 1 iter: 15 15:18:45 -5.06 -3.62 -539.807144 3 1 iter: 16 15:19:47 -5.13 -3.40 -539.809942 2 1 iter: 17 15:20:48 -5.67 -3.97 -539.810237 2 1 iter: 18 15:21:50 -5.98 -4.14 -539.810273 2 1 iter: 19 15:22:52 -6.31 -3.94 -539.810532 2 1 iter: 20 15:23:53 -6.43 -4.17 -539.812720 2 1 iter: 21 15:24:55 -6.83 -4.10 -539.810871 2 1 iter: 22 15:25:56 -6.96 -4.38 -539.811472 2 1 iter: 23 15:26:58 -6.86 -4.45 -539.811918 2 1 iter: 24 15:28:00 -7.08 -4.31 -539.811279 2 1 iter: 25 15:29:02 -7.31 -4.62 -539.811568 2 1 iter: 26 15:30:03 -7.48 -4.39 -539.811636 2 1 Converged after 26 iterations. Dipole moment: (-56.721697, -57.711990, -0.393913) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +422.539825 Potential: -590.088824 External: +0.000000 XC: -396.276695 Entropy (-ST): -1.813295 Local: +24.920705 -------------------------- Free energy: -540.718284 Extrapolated: -539.811636 Dipole-layer corrected work functions: 5.687770, 6.882869 eV Fermi level: -6.28532 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.36073 0.45339 0 340 -6.32522 0.39897 0 341 -6.24510 0.26719 0 342 -6.22552 0.23654 1 339 -6.36716 0.46260 1 340 -6.29088 0.34259 1 341 -6.25531 0.28369 1 342 -6.24206 0.26234 Gap: 0.036 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00122 0.01821 -0.34587 1 O -0.00132 0.00944 0.47948 2 O -0.46096 -0.00032 -0.66115 3 O 0.46013 -0.00028 -0.66153 4 O -0.00250 -0.02187 -0.01169 5 O 0.01790 -0.00970 0.20707 6 O -0.02011 0.00139 -0.04001 7 O 0.02275 0.00050 -0.02917 8 O -0.01896 0.02875 0.18084 9 O 0.00041 0.01176 0.03241 10 O 0.07129 0.00426 -0.12152 11 O -0.05898 0.00550 -0.11263 12 O 0.02077 -0.17207 -0.05647 13 O 0.04987 -0.02997 -0.02817 14 O 0.00124 -0.01834 -0.34649 15 O -0.00063 -0.00774 0.47853 16 O -0.45672 0.00155 -0.66420 17 O 0.45623 0.00138 -0.66483 18 O -0.00522 0.02193 -0.01469 19 O 0.01815 -0.00583 0.22243 20 O -0.02826 -0.00876 -0.03152 21 O 0.03069 -0.00671 -0.01979 22 O -0.01045 -0.05665 0.08021 23 O 0.00558 -0.02149 0.03705 24 O -0.00951 -0.02113 -0.01956 25 O 0.00362 -0.01875 -0.01500 26 O 0.03303 0.09921 0.05604 27 O 0.03122 -0.05687 0.03326 28 O -0.03903 -0.01891 0.06303 29 O 0.00153 -0.00314 -0.39253 30 O -0.00158 -0.00108 0.49393 31 O -0.45694 -0.00117 -0.66467 32 O 0.45641 -0.00102 -0.66532 33 O -0.00583 -0.00199 0.00842 34 O 0.01869 -0.00241 0.11310 35 O -0.02548 0.00520 -0.03668 36 O 0.02830 0.00412 -0.02387 37 O 0.00961 0.02595 0.33940 38 O -0.00142 0.00166 -0.01256 39 O -0.01505 0.01330 -0.03023 40 O 0.00854 0.01352 -0.02307 41 O 0.01977 0.03216 0.34980 42 O -0.01494 0.03007 -0.03721 43 O 0.02008 0.02411 -0.00408 44 O 0.00002 0.00273 1.40963 45 O -0.00011 -0.00182 1.40763 46 O 0.00017 -0.00022 1.40264 47 Ru 0.00056 -0.00011 1.63362 48 Ru 0.00158 0.00127 -2.36274 49 Ru 0.00603 -0.01765 0.43619 50 Ru -0.00923 0.00300 -0.43541 51 Ru -0.00303 -0.04136 -0.03928 52 Ru -0.00393 -0.00001 -0.02648 53 Ru 0.02052 -0.13651 0.05069 54 Ru 0.00095 -0.04384 -0.16214 55 Ru 0.00059 -0.00011 1.63415 56 Ru 0.00130 0.01147 -2.36039 57 Ru 0.00329 0.00628 0.45200 58 Ru -0.01050 0.02631 -0.43522 59 Ru -0.00209 0.03025 -0.04914 60 Ru -0.00702 -0.00988 -0.01115 61 Ru 0.01020 0.11871 0.02643 62 Ru 0.00052 0.00015 1.65827 63 Ru 0.00141 -0.01296 -2.36449 64 Ru 0.00730 0.00573 0.40460 65 Ru -0.01108 -0.02378 -0.43881 66 Ru -0.01065 0.00023 0.41205 67 Ru -0.00716 0.01370 -0.00128 68 Ru 0.01115 0.04853 -0.01808 69 O 0.00369 0.00521 -0.13937 70 O 0.01907 0.07056 -0.00983 71 O 0.00960 -0.07432 -0.00739 72 O 0.00795 -0.02386 -0.01926 73 Ti -0.00090 0.06465 -0.04702 74 Ti 0.00343 0.00481 -0.09507 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202385 -0.002309 20.177568 ( 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 -0.007492 0.057318 23.307882 ( 0.0000, 0.0000, 0.0000) 9 O 3.199476 0.002967 22.718756 ( 0.0000, 0.0000, 0.0000) 10 O 1.253414 1.550836 21.395676 ( 0.0000, 0.0000, 0.0000) 11 O 5.150781 1.551544 21.391483 ( 0.0000, 0.0000, 0.0000) 12 O -0.005575 0.026023 25.786348 ( 0.0000, 0.0000, 0.0000) 13 O 4.413329 1.554618 24.646349 ( 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 3.200996 3.108454 20.181089 ( 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 -0.008453 3.036799 23.308639 ( 0.0000, 0.0000, 0.0000) 23 O 3.199426 3.101267 22.709620 ( 0.0000, 0.0000, 0.0000) 24 O 1.245882 4.669232 21.407931 ( 0.0000, 0.0000, 0.0000) 25 O 5.157405 4.667981 21.403407 ( 0.0000, 0.0000, 0.0000) 26 O -0.008618 3.083934 25.782120 ( 0.0000, 0.0000, 0.0000) 27 O 4.411288 4.657786 24.602966 ( 0.0000, 0.0000, 0.0000) 28 O 1.967724 4.655221 24.595809 ( 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 3.202698 6.217091 20.179162 ( 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 -0.006625 6.217839 23.346302 ( 0.0000, 0.0000, 0.0000) 38 O 3.200236 6.216831 22.724139 ( 0.0000, 0.0000, 0.0000) 39 O 1.247606 7.763529 21.406974 ( 0.0000, 0.0000, 0.0000) 40 O 5.156464 7.764822 21.402906 ( 0.0000, 0.0000, 0.0000) 41 O -0.005441 6.213983 25.874046 ( 0.0000, 0.0000, 0.0000) 42 O 4.410984 7.770299 24.625362 ( 0.0000, 0.0000, 0.0000) 43 O 1.970620 7.768578 24.613894 ( 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 0.003753 0.003702 21.407063 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202414 1.551084 21.452319 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.188496 -0.000713 24.848836 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.009938 1.549560 24.636264 ( 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 0.003597 3.101826 21.410968 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202638 4.665653 21.459941 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.188613 3.108081 24.842802 ( 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 0.003604 6.216996 21.399478 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202916 7.768803 21.461511 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190452 6.212237 24.853609 ( 0.0000, 0.0000, 0.0000) 69 O 3.189853 6.183649 26.546498 ( 0.0000, 0.0000, 0.0000) 70 O 3.186227 3.083879 26.536043 ( 0.0000, 0.0000, 0.0000) 71 O 3.186312 0.035294 26.542624 ( 0.0000, 0.0000, 0.0000) 72 O 1.964147 1.555566 24.640639 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005659 7.725801 24.800277 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.006018 4.696060 24.810096 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:32:17 -2.16 +inf -540.921639 3 1 iter: 2 15:33:19 -1.26 -2.00 -662.201772 36 1 iter: 3 15:34:21 -1.60 -1.10 -545.323965 37 1 iter: 4 15:35:23 -1.80 -1.81 -540.304727 3 1 iter: 5 15:36:25 -2.45 -2.37 -540.414579 4 1 iter: 6 15:37:26 -2.87 -2.32 -540.106258 3 1 iter: 7 15:38:28 -2.63 -2.51 -540.222517 3 1 iter: 8 15:39:30 -3.21 -2.22 -539.872127 3 1 iter: 9 15:40:32 -3.72 -3.08 -539.830353 3 1 iter: 10 15:41:34 -3.96 -3.14 -539.833368 3 1 iter: 11 15:42:36 -4.05 -3.30 -539.823669 3 1 iter: 12 15:43:38 -4.34 -3.15 -539.846062 3 1 iter: 13 15:44:40 -4.73 -3.18 -539.831560 3 1 iter: 14 15:45:41 -4.85 -3.43 -539.839598 3 1 iter: 15 15:46:43 -4.89 -3.29 -539.827571 2 1 iter: 16 15:47:45 -5.04 -3.35 -539.825326 3 1 iter: 17 15:48:47 -5.30 -3.67 -539.831781 3 1 iter: 18 15:49:49 -5.40 -3.66 -539.825625 2 1 iter: 19 15:50:50 -5.47 -3.54 -539.826929 2 1 iter: 20 15:51:52 -5.95 -4.00 -539.829626 2 1 iter: 21 15:52:54 -6.22 -4.15 -539.827668 2 1 iter: 22 15:53:55 -6.46 -4.03 -539.828226 2 1 iter: 23 15:54:57 -6.47 -4.26 -539.829727 2 1 iter: 24 15:55:59 -6.91 -4.20 -539.828143 2 1 iter: 25 15:57:01 -6.88 -4.23 -539.829195 2 1 iter: 26 15:58:02 -6.82 -4.38 -539.829389 2 1 iter: 27 15:59:04 -7.08 -4.58 -539.829136 2 1 iter: 28 16:00:06 -7.16 -4.53 -539.829059 2 1 iter: 29 16:01:07 -7.50 -4.62 -539.829150 2 1 Converged after 29 iterations. Dipole moment: (-56.754012, -57.778812, -0.401849) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +420.981840 Potential: -588.825492 External: +0.000000 XC: -395.999784 Entropy (-ST): -1.812441 Local: +24.920506 -------------------------- Free energy: -540.735371 Extrapolated: -539.829150 Dipole-layer corrected work functions: 5.687504, 6.906679 eV Fermi level: -6.29709 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37288 0.45393 0 340 -6.33460 0.39512 0 341 -6.25630 0.26627 0 342 -6.24110 0.24237 1 339 -6.37876 0.46236 1 340 -6.30248 0.34231 1 341 -6.26740 0.28420 1 342 -6.25504 0.26427 Gap: 0.035 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00107 0.01909 -0.34641 1 O -0.00131 0.00904 0.47941 2 O -0.46105 -0.00033 -0.66135 3 O 0.46031 -0.00031 -0.66170 4 O -0.00159 -0.02394 -0.01380 5 O 0.01775 -0.00854 0.17795 6 O -0.01995 0.00146 -0.03945 7 O 0.02241 0.00046 -0.02921 8 O -0.00970 -0.00979 0.03492 9 O 0.00205 0.00577 0.01943 10 O 0.03292 0.00229 -0.10794 11 O -0.04049 0.00129 -0.10758 12 O 0.01693 -0.11174 -0.07855 13 O 0.03957 -0.02693 -0.03267 14 O 0.00111 -0.02017 -0.34606 15 O -0.00055 -0.00716 0.47830 16 O -0.45659 0.00150 -0.66448 17 O 0.45616 0.00135 -0.66506 18 O -0.00260 0.02428 -0.01606 19 O 0.01797 -0.00463 0.20089 20 O -0.02763 -0.00930 -0.03188 21 O 0.02965 -0.00750 -0.02115 22 O -0.00241 0.07441 -0.01963 23 O 0.00600 -0.01464 0.03149 24 O -0.02292 -0.01467 0.02319 25 O 0.00982 -0.01347 0.03348 26 O 0.03286 0.05196 0.04224 27 O -0.02640 -0.05145 0.05169 28 O 0.04542 -0.01593 0.07118 29 O 0.00154 -0.00181 -0.39507 30 O -0.00133 -0.00133 0.49477 31 O -0.45673 -0.00109 -0.66505 32 O 0.45625 -0.00096 -0.66565 33 O -0.00485 -0.00211 0.00627 34 O 0.01740 -0.00309 0.16554 35 O -0.02505 0.00553 -0.03678 36 O 0.02749 0.00481 -0.02493 37 O 0.02912 0.02331 0.26360 38 O -0.00099 -0.00454 -0.01527 39 O -0.02552 0.00836 0.01124 40 O 0.01242 0.00969 0.02366 41 O -0.00440 0.01950 0.01131 42 O -0.09300 0.02413 -0.00049 43 O 0.08048 0.02626 -0.00446 44 O 0.00007 0.00259 1.40911 45 O -0.00009 -0.00157 1.40714 46 O 0.00016 -0.00024 1.40228 47 Ru 0.00051 -0.00035 1.63511 48 Ru 0.00145 0.00099 -2.36318 49 Ru 0.00600 -0.01852 0.43348 50 Ru -0.00876 0.00826 -0.43653 51 Ru -0.00136 -0.00015 -0.00575 52 Ru -0.00020 0.00076 -0.01469 53 Ru 0.01736 -0.09972 0.03232 54 Ru 0.01225 0.00879 0.06760 55 Ru 0.00054 0.00002 1.63517 56 Ru 0.00113 0.01167 -2.35970 57 Ru 0.00287 0.00683 0.45047 58 Ru -0.00950 0.04153 -0.41914 59 Ru -0.00021 -0.00811 -0.05781 60 Ru -0.00565 -0.02139 -0.02778 61 Ru 0.00778 0.07855 0.01833 62 Ru 0.00048 0.00026 1.65984 63 Ru 0.00124 -0.01289 -2.36411 64 Ru 0.00630 0.00572 0.40909 65 Ru -0.01008 -0.04490 -0.42595 66 Ru -0.00356 -0.00409 0.37816 67 Ru -0.00655 0.02324 -0.01982 68 Ru 0.00001 0.03637 -0.08779 69 O 0.00759 0.00970 -0.11711 70 O 0.01729 0.07458 -0.00609 71 O 0.01714 -0.07982 0.00481 72 O -0.02665 -0.02947 -0.06482 73 Ti 0.00112 -0.08115 0.10061 74 Ti 0.00159 0.13499 0.07089 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202227 -0.003231 20.177019 ( 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 -0.008184 0.064253 23.308286 ( 0.0000, 0.0000, 0.0000) 9 O 3.199452 0.003803 22.719311 ( 0.0000, 0.0000, 0.0000) 10 O 1.255930 1.551106 21.389548 ( 0.0000, 0.0000, 0.0000) 11 O 5.148132 1.551775 21.385279 ( 0.0000, 0.0000, 0.0000) 12 O -0.004427 0.021157 25.785821 ( 0.0000, 0.0000, 0.0000) 13 O 4.414507 1.553349 24.648375 ( 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 3.200703 3.109337 20.180591 ( 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 -0.009210 3.031196 23.307267 ( 0.0000, 0.0000, 0.0000) 23 O 3.199560 3.100040 22.710278 ( 0.0000, 0.0000, 0.0000) 24 O 1.245066 4.669031 21.407384 ( 0.0000, 0.0000, 0.0000) 25 O 5.157592 4.667826 21.402899 ( 0.0000, 0.0000, 0.0000) 26 O -0.007847 3.085731 25.780288 ( 0.0000, 0.0000, 0.0000) 27 O 4.412791 4.656862 24.602145 ( 0.0000, 0.0000, 0.0000) 28 O 1.966972 4.655009 24.596319 ( 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 3.202233 6.217021 20.179646 ( 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 -0.005910 6.217941 23.359424 ( 0.0000, 0.0000, 0.0000) 38 O 3.200116 6.216803 22.723710 ( 0.0000, 0.0000, 0.0000) 39 O 1.246766 7.763443 21.406070 ( 0.0000, 0.0000, 0.0000) 40 O 5.156730 7.764773 21.402188 ( 0.0000, 0.0000, 0.0000) 41 O -0.005403 6.216054 25.893604 ( 0.0000, 0.0000, 0.0000) 42 O 4.411424 7.770976 24.622077 ( 0.0000, 0.0000, 0.0000) 43 O 1.971010 7.769234 24.611487 ( 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 0.003523 0.003587 21.405206 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202194 1.551009 21.451175 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189478 -0.003337 24.850587 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.009543 1.547839 24.628235 ( 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 0.003384 3.101704 21.409587 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202230 4.665256 21.459483 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189271 3.110363 24.843750 ( 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 0.003223 6.216922 21.409015 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202505 7.769338 21.461340 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191117 6.213362 24.851227 ( 0.0000, 0.0000, 0.0000) 69 O 3.190118 6.183794 26.543765 ( 0.0000, 0.0000, 0.0000) 70 O 3.186974 3.086375 26.536494 ( 0.0000, 0.0000, 0.0000) 71 O 3.186797 0.032442 26.543679 ( 0.0000, 0.0000, 0.0000) 72 O 1.964757 1.554574 24.642176 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005099 7.725037 24.809972 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.005481 4.699452 24.819466 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:03:21 -2.44 +inf -540.249209 3 1 iter: 2 16:04:23 -1.67 -2.20 -591.832046 3 1 iter: 3 16:05:25 -1.99 -1.30 -541.965584 4 1 iter: 4 16:06:27 -2.44 -2.07 -540.180470 3 1 iter: 5 16:07:29 -2.93 -2.45 -539.973465 3 1 iter: 6 16:08:31 -3.29 -2.67 -539.878257 2 1 iter: 7 16:09:33 -3.63 -3.06 -539.826649 3 1 iter: 8 16:10:35 -4.30 -3.13 -539.853866 3 1 iter: 9 16:11:36 -4.49 -3.24 -539.844709 2 1 iter: 10 16:12:38 -4.60 -3.54 -539.846154 2 1 iter: 11 16:13:40 -5.03 -3.36 -539.840427 2 1 iter: 12 16:14:42 -5.32 -3.68 -539.839096 2 1 iter: 13 16:15:43 -5.61 -3.74 -539.841186 2 1 iter: 14 16:16:45 -5.52 -3.74 -539.838527 3 1 iter: 15 16:17:47 -5.37 -3.72 -539.834731 2 1 iter: 16 16:18:48 -6.07 -3.60 -539.835712 2 1 iter: 17 16:19:50 -6.15 -3.74 -539.836589 2 1 iter: 18 16:20:52 -6.31 -3.95 -539.837569 2 1 iter: 19 16:21:53 -6.38 -4.19 -539.839463 2 1 iter: 20 16:22:55 -6.96 -4.24 -539.838474 2 1 iter: 21 16:23:57 -7.16 -4.25 -539.837867 2 1 iter: 22 16:24:58 -7.22 -4.28 -539.838630 2 1 iter: 23 16:26:00 -7.11 -4.63 -539.838581 2 1 iter: 24 16:27:02 -7.24 -4.76 -539.838535 2 1 iter: 25 16:28:03 -7.63 -4.92 -539.838794 2 1 Converged after 25 iterations. Dipole moment: (-56.841283, -57.444531, -0.405484) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +420.241754 Potential: -588.216255 External: +0.000000 XC: -395.875038 Entropy (-ST): -1.811451 Local: +24.916470 -------------------------- Free energy: -540.744520 Extrapolated: -539.838794 Dipole-layer corrected work functions: 5.687375, 6.917580 eV Fermi level: -6.30248 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37857 0.45436 0 340 -6.33975 0.39475 0 341 -6.26057 0.26450 0 342 -6.24937 0.24684 1 339 -6.38409 0.46227 1 340 -6.30765 0.34195 1 341 -6.27336 0.28515 1 342 -6.26104 0.26525 Gap: 0.034 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00094 0.01778 -0.34734 1 O -0.00132 0.00840 0.47923 2 O -0.46082 -0.00029 -0.66104 3 O 0.46016 -0.00029 -0.66140 4 O -0.00166 -0.02326 -0.01550 5 O 0.01752 -0.00973 0.15675 6 O -0.01970 0.00152 -0.03884 7 O 0.02203 0.00043 -0.02914 8 O 0.00666 -0.07528 -0.06548 9 O 0.00291 0.00401 0.00075 10 O -0.01775 0.00250 -0.08086 11 O -0.01632 0.00501 -0.07891 12 O 0.01171 -0.06701 -0.06820 13 O 0.02312 -0.01963 -0.02382 14 O 0.00097 -0.01996 -0.34665 15 O -0.00050 -0.00640 0.47804 16 O -0.45651 0.00115 -0.66418 17 O 0.45611 0.00104 -0.66471 18 O -0.00074 0.02289 -0.01646 19 O 0.01773 -0.00205 0.17987 20 O -0.02711 -0.00930 -0.03274 21 O 0.02888 -0.00774 -0.02284 22 O -0.00052 0.09670 -0.05822 23 O 0.00554 -0.01003 0.01723 24 O -0.02909 -0.00571 0.06011 25 O 0.01256 -0.00319 0.07146 26 O 0.03118 0.02209 0.03203 27 O -0.03662 -0.03553 0.05315 28 O 0.06782 -0.00962 0.06424 29 O 0.00155 -0.00067 -0.39647 30 O -0.00117 -0.00150 0.49371 31 O -0.45665 -0.00078 -0.66479 32 O 0.45619 -0.00069 -0.66535 33 O -0.00480 -0.00185 0.00458 34 O 0.01597 -0.00394 0.23412 35 O -0.02479 0.00534 -0.03755 36 O 0.02699 0.00497 -0.02648 37 O 0.01550 0.01546 0.14773 38 O -0.00117 -0.00970 -0.01801 39 O -0.03099 0.00158 0.05226 40 O 0.01377 0.00109 0.06549 41 O 0.01660 -0.00835 -0.11756 42 O -0.09159 0.01740 0.00870 43 O 0.07874 0.02418 -0.00401 44 O 0.00011 0.00225 1.40922 45 O -0.00008 -0.00117 1.40719 46 O 0.00014 -0.00019 1.40256 47 Ru 0.00048 -0.00070 1.63586 48 Ru 0.00133 0.00081 -2.36378 49 Ru 0.00604 -0.01831 0.42848 50 Ru -0.00849 0.00977 -0.43792 51 Ru -0.00237 0.02683 0.01932 52 Ru 0.00097 0.00041 -0.00284 53 Ru 0.00898 -0.02816 0.02007 54 Ru 0.01730 0.05308 0.17605 55 Ru 0.00051 0.00025 1.63560 56 Ru 0.00105 0.01163 -2.35881 57 Ru 0.00264 0.00652 0.44601 58 Ru -0.00874 0.06245 -0.39932 59 Ru -0.00181 -0.02857 -0.04643 60 Ru -0.00419 -0.02905 -0.03276 61 Ru 0.00587 0.00752 0.01029 62 Ru 0.00044 0.00034 1.66103 63 Ru 0.00113 -0.01270 -2.36354 64 Ru 0.00563 0.00546 0.41197 65 Ru -0.00930 -0.06769 -0.40633 66 Ru 0.00010 -0.00659 0.25475 67 Ru -0.00531 0.02809 -0.03102 68 Ru -0.00545 0.01497 -0.10519 69 O 0.01055 0.01342 -0.10233 70 O 0.01316 0.06706 0.00015 71 O 0.02271 -0.07437 0.01296 72 O -0.02732 -0.02683 -0.07259 73 Ti 0.00416 -0.11432 0.17804 74 Ti 0.00304 0.15216 0.15220 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202042 -0.004564 20.176182 ( 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 -0.008620 0.068777 23.307543 ( 0.0000, 0.0000, 0.0000) 9 O 3.199491 0.004668 22.719811 ( 0.0000, 0.0000, 0.0000) 10 O 1.257785 1.551424 21.382271 ( 0.0000, 0.0000, 0.0000) 11 O 5.145364 1.552135 21.378007 ( 0.0000, 0.0000, 0.0000) 12 O -0.003139 0.015051 25.784009 ( 0.0000, 0.0000, 0.0000) 13 O 4.416047 1.551782 24.649766 ( 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 3.200416 3.110622 20.179783 ( 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 -0.009946 3.027893 23.305142 ( 0.0000, 0.0000, 0.0000) 23 O 3.199801 3.098695 22.711219 ( 0.0000, 0.0000, 0.0000) 24 O 1.243732 4.668733 21.408173 ( 0.0000, 0.0000, 0.0000) 25 O 5.158010 4.667639 21.403949 ( 0.0000, 0.0000, 0.0000) 26 O -0.006453 3.088068 25.779430 ( 0.0000, 0.0000, 0.0000) 27 O 4.413683 4.655305 24.602501 ( 0.0000, 0.0000, 0.0000) 28 O 1.967395 4.654638 24.598151 ( 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 3.201701 6.216918 20.180193 ( 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 -0.005030 6.218364 23.374747 ( 0.0000, 0.0000, 0.0000) 38 O 3.199978 6.216571 22.722930 ( 0.0000, 0.0000, 0.0000) 39 O 1.245358 7.763392 21.406389 ( 0.0000, 0.0000, 0.0000) 40 O 5.157253 7.764729 21.402943 ( 0.0000, 0.0000, 0.0000) 41 O -0.004884 6.217788 25.909931 ( 0.0000, 0.0000, 0.0000) 42 O 4.410290 7.771969 24.619153 ( 0.0000, 0.0000, 0.0000) 43 O 1.972719 7.770339 24.609260 ( 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 0.003249 0.004007 21.403893 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202003 1.550946 21.450067 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190533 -0.006088 24.852531 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.008854 1.547422 24.623959 ( 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 0.003133 3.101044 21.407423 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201766 4.664280 21.458396 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189993 3.112374 24.844727 ( 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 0.002861 6.216717 21.422721 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202017 7.770414 21.460530 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191627 6.214664 24.846804 ( 0.0000, 0.0000, 0.0000) 69 O 3.190584 6.184216 26.539144 ( 0.0000, 0.0000, 0.0000) 70 O 3.187929 3.090058 26.537006 ( 0.0000, 0.0000, 0.0000) 71 O 3.187725 0.028274 26.544990 ( 0.0000, 0.0000, 0.0000) 72 O 1.964922 1.553122 24.642189 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004511 7.722648 24.822143 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004924 4.705073 24.830683 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:30:17 -2.37 +inf -540.115252 3 1 iter: 2 16:31:19 -1.83 -2.29 -575.292343 3 1 iter: 3 16:32:21 -2.13 -1.36 -541.096329 4 1 iter: 4 16:33:23 -2.63 -2.18 -540.041324 3 1 iter: 5 16:34:25 -3.14 -2.55 -539.916090 3 1 iter: 6 16:35:26 -3.57 -2.86 -539.875246 3 1 iter: 7 16:36:28 -3.81 -3.01 -539.842061 2 1 iter: 8 16:37:30 -4.66 -3.23 -539.862665 3 1 iter: 9 16:38:32 -4.67 -3.24 -539.850600 2 1 iter: 10 16:39:33 -4.91 -3.69 -539.852099 2 1 iter: 11 16:40:35 -5.24 -3.53 -539.847590 2 1 iter: 12 16:41:37 -5.50 -3.77 -539.848409 2 1 iter: 13 16:42:38 -5.42 -3.81 -539.845077 3 1 iter: 14 16:43:40 -5.95 -3.70 -539.848776 3 1 iter: 15 16:44:42 -5.96 -4.01 -539.846774 2 1 iter: 16 16:45:43 -6.18 -3.97 -539.849812 2 1 iter: 17 16:46:45 -6.73 -4.07 -539.848143 2 1 iter: 18 16:47:47 -6.90 -4.21 -539.848756 2 1 iter: 19 16:48:49 -7.19 -4.46 -539.848787 2 1 iter: 20 16:49:50 -7.38 -4.44 -539.848527 2 1 iter: 21 16:50:52 -7.42 -4.62 -539.848456 2 1 Converged after 21 iterations. Dipole moment: (-57.036994, -56.750666, -0.405786) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +419.918373 Potential: -587.936472 External: +0.000000 XC: -395.835060 Entropy (-ST): -1.811306 Local: +24.910356 -------------------------- Free energy: -540.754109 Extrapolated: -539.848456 Dipole-layer corrected work functions: 5.686931, 6.918052 eV Fermi level: -6.30249 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37877 0.45464 0 340 -6.34126 0.39716 0 341 -6.25938 0.26258 0 342 -6.25218 0.25121 1 339 -6.38402 0.46215 1 340 -6.30737 0.34147 1 341 -6.27401 0.28618 1 342 -6.26140 0.26580 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00082 0.01403 -0.34668 1 O -0.00130 0.00724 0.47969 2 O -0.46052 -0.00021 -0.66017 3 O 0.45997 -0.00021 -0.66053 4 O -0.00264 -0.01439 -0.01682 5 O 0.01658 -0.01379 0.13321 6 O -0.01952 0.00162 -0.03756 7 O 0.02174 0.00045 -0.02845 8 O 0.01072 -0.12590 -0.11439 9 O 0.00294 0.00330 -0.02254 10 O -0.05871 0.00657 -0.02237 11 O 0.02708 0.00323 -0.02060 12 O 0.00500 -0.00675 -0.02786 13 O -0.00823 -0.00008 -0.00449 14 O 0.00083 -0.01716 -0.34594 15 O -0.00045 -0.00523 0.47838 16 O -0.45670 0.00061 -0.66310 17 O 0.45632 0.00054 -0.66360 18 O 0.00087 0.01288 -0.01629 19 O 0.01707 0.00381 0.15109 20 O -0.02685 -0.00891 -0.03421 21 O 0.02848 -0.00770 -0.02525 22 O 0.00736 0.11330 -0.05511 23 O 0.00320 -0.00261 -0.00511 24 O -0.02191 0.00564 0.09092 25 O 0.00802 0.01194 0.09936 26 O 0.02424 -0.01748 0.03359 27 O -0.01641 -0.00741 0.04647 28 O 0.04550 -0.00071 0.04399 29 O 0.00155 0.00026 -0.39807 30 O -0.00099 -0.00158 0.49082 31 O -0.45690 -0.00034 -0.66368 32 O 0.45647 -0.00029 -0.66422 33 O -0.00429 -0.00041 0.00240 34 O 0.01403 -0.00518 0.34328 35 O -0.02485 0.00466 -0.03911 36 O 0.02690 0.00474 -0.02895 37 O -0.01370 0.00710 0.04527 38 O -0.00143 -0.01392 -0.02772 39 O -0.02607 -0.00678 0.09270 40 O 0.00820 -0.01167 0.10213 41 O 0.00493 -0.02388 -0.11345 42 O -0.02541 0.00153 0.01603 43 O 0.02575 0.01440 0.00569 44 O 0.00014 0.00155 1.40804 45 O -0.00009 -0.00041 1.40589 46 O 0.00009 -0.00011 1.40146 47 Ru 0.00045 -0.00131 1.63945 48 Ru 0.00119 0.00073 -2.36303 49 Ru 0.00603 -0.01659 0.41964 50 Ru -0.00820 0.00835 -0.44253 51 Ru -0.00716 0.03918 0.04124 52 Ru -0.00379 -0.00087 0.00679 53 Ru -0.00084 0.06381 0.00383 54 Ru 0.01905 0.07486 0.18872 55 Ru 0.00048 0.00079 1.63893 56 Ru 0.00101 0.01153 -2.35591 57 Ru 0.00247 0.00472 0.43766 58 Ru -0.00814 0.08743 -0.37429 59 Ru -0.00799 -0.03372 -0.01061 60 Ru -0.00288 -0.02990 -0.02436 61 Ru 0.00538 -0.08276 -0.00398 62 Ru 0.00039 0.00040 1.66565 63 Ru 0.00106 -0.01256 -2.36096 64 Ru 0.00509 0.00503 0.41543 65 Ru -0.00862 -0.09141 -0.37941 66 Ru -0.00081 -0.00588 0.09361 67 Ru -0.00376 0.02453 -0.03182 68 Ru -0.00295 -0.01441 -0.11631 69 O 0.00933 0.02186 -0.07583 70 O 0.00581 0.04529 0.00918 71 O 0.02380 -0.05539 0.02082 72 O 0.00212 -0.01358 -0.05097 73 Ti 0.00400 -0.09252 0.18896 74 Ti 0.00131 0.10359 0.15896 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201850 -0.005851 20.175197 ( 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 -0.008771 0.068912 23.305527 ( 0.0000, 0.0000, 0.0000) 9 O 3.199588 0.005349 22.719786 ( 0.0000, 0.0000, 0.0000) 10 O 1.258023 1.551811 21.376518 ( 0.0000, 0.0000, 0.0000) 11 O 5.143923 1.552452 21.372321 ( 0.0000, 0.0000, 0.0000) 12 O -0.002103 0.010027 25.781908 ( 0.0000, 0.0000, 0.0000) 13 O 4.417097 1.550637 24.650378 ( 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 3.200228 3.111843 20.178812 ( 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 -0.010286 3.028416 23.303030 ( 0.0000, 0.0000, 0.0000) 23 O 3.200059 3.097676 22.711902 ( 0.0000, 0.0000, 0.0000) 24 O 1.242349 4.668558 21.410677 ( 0.0000, 0.0000, 0.0000) 25 O 5.158468 4.667693 21.406836 ( 0.0000, 0.0000, 0.0000) 26 O -0.004811 3.089754 25.780080 ( 0.0000, 0.0000, 0.0000) 27 O 4.414099 4.653838 24.604018 ( 0.0000, 0.0000, 0.0000) 28 O 1.968447 4.654287 24.600713 ( 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 3.201236 6.216834 20.180642 ( 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 -0.004683 6.218959 23.387682 ( 0.0000, 0.0000, 0.0000) 38 O 3.199851 6.216110 22.721711 ( 0.0000, 0.0000, 0.0000) 39 O 1.243794 7.763277 21.408579 ( 0.0000, 0.0000, 0.0000) 40 O 5.157810 7.764504 21.405664 ( 0.0000, 0.0000, 0.0000) 41 O -0.004519 6.218632 25.919566 ( 0.0000, 0.0000, 0.0000) 42 O 4.408961 7.772792 24.617514 ( 0.0000, 0.0000, 0.0000) 43 O 1.974464 7.771504 24.608025 ( 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 0.002887 0.004944 21.403809 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201768 1.550887 21.449369 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191288 -0.007069 24.854053 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007986 1.548635 24.624569 ( 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 0.002773 3.100013 21.405553 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201367 4.662918 21.457079 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190626 3.112341 24.845323 ( 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 0.002548 6.216455 21.435852 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201582 7.771732 21.459270 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191945 6.215421 24.841054 ( 0.0000, 0.0000, 0.0000) 69 O 3.191110 6.185030 26.533759 ( 0.0000, 0.0000, 0.0000) 70 O 3.188771 3.093826 26.537537 ( 0.0000, 0.0000, 0.0000) 71 O 3.188915 0.023948 26.546307 ( 0.0000, 0.0000, 0.0000) 72 O 1.965153 1.551762 24.640918 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004073 7.719499 24.833774 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004550 4.710921 24.840726 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:53:05 -2.48 +inf -539.929804 3 1 iter: 2 16:54:08 -2.39 -2.59 -548.978979 4 1 iter: 3 16:55:10 -2.65 -1.65 -539.963818 3 1 iter: 4 16:56:12 -3.28 -2.70 -539.864378 3 1 iter: 5 16:57:14 -3.88 -3.12 -539.868445 3 1 iter: 6 16:58:16 -4.25 -3.36 -539.852675 3 1 iter: 7 16:59:17 -4.97 -3.45 -539.860638 3 1 iter: 8 17:00:20 -5.20 -3.52 -539.861754 2 1 iter: 9 17:01:21 -5.21 -3.43 -539.857129 2 1 iter: 10 17:02:23 -5.63 -3.83 -539.857708 2 1 iter: 11 17:03:25 -5.68 -3.79 -539.856739 2 1 iter: 12 17:04:27 -5.53 -3.83 -539.853048 3 1 iter: 13 17:05:29 -6.22 -3.86 -539.856021 2 1 iter: 14 17:06:31 -6.45 -4.16 -539.856044 2 1 iter: 15 17:07:33 -6.74 -4.34 -539.855428 2 1 iter: 16 17:08:34 -6.97 -4.17 -539.856083 2 1 iter: 17 17:09:36 -7.38 -4.42 -539.856044 2 1 iter: 18 17:10:38 -7.43 -4.43 -539.855900 2 1 Converged after 18 iterations. Dipole moment: (-57.224554, -56.002145, -0.403479) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +419.959534 Potential: -587.962543 External: +0.000000 XC: -395.858979 Entropy (-ST): -1.811282 Local: +24.911730 -------------------------- Free energy: -540.761540 Extrapolated: -539.855900 Dipole-layer corrected work functions: 5.686911, 6.911031 eV Fermi level: -6.29897 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37506 0.45437 0 340 -6.34010 0.40094 0 341 -6.25556 0.26210 0 342 -6.25046 0.25403 1 339 -6.38019 0.46172 1 340 -6.30358 0.34102 1 341 -6.27068 0.28649 1 342 -6.25786 0.26577 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00071 0.01004 -0.34865 1 O -0.00129 0.00628 0.47915 2 O -0.46057 -0.00010 -0.65955 3 O 0.46008 -0.00010 -0.65991 4 O -0.00473 -0.00573 -0.01700 5 O 0.01489 -0.02293 0.12621 6 O -0.01951 0.00174 -0.03807 7 O 0.02174 0.00057 -0.02951 8 O 0.01458 -0.06035 -0.05602 9 O 0.00184 0.00562 -0.03876 10 O -0.05139 0.00674 0.01536 11 O 0.03184 -0.00208 0.01374 12 O -0.00080 0.05270 0.04135 13 O -0.01172 0.01294 0.01747 14 O 0.00070 -0.01366 -0.34769 15 O -0.00044 -0.00434 0.47763 16 O -0.45751 -0.00015 -0.66209 17 O 0.45714 -0.00020 -0.66257 18 O 0.00096 0.00379 -0.01624 19 O 0.01552 0.01454 0.13220 20 O -0.02619 -0.00798 -0.03652 21 O 0.02784 -0.00712 -0.02860 22 O 0.01440 0.06693 -0.01177 23 O 0.00055 -0.00029 -0.02019 24 O -0.00197 0.01192 0.09306 25 O -0.00383 0.02232 0.09308 26 O 0.01579 -0.03056 0.04576 27 O 0.02043 -0.00059 0.02709 28 O -0.00374 -0.00858 0.01147 29 O 0.00145 0.00068 -0.40296 30 O -0.00087 -0.00153 0.48607 31 O -0.45781 0.00031 -0.66253 32 O 0.45741 0.00033 -0.66306 33 O -0.00467 -0.00018 0.00491 34 O 0.01210 -0.00625 0.43146 35 O -0.02442 0.00343 -0.04167 36 O 0.02648 0.00389 -0.03256 37 O 0.02200 -0.00842 -0.04742 38 O -0.00267 -0.01370 -0.03229 39 O -0.00990 -0.01132 0.10343 40 O -0.00342 -0.02036 0.10247 41 O 0.00309 -0.03663 -0.01012 42 O 0.04380 -0.00125 0.01204 43 O -0.03505 0.01108 0.01030 44 O 0.00013 0.00113 1.40577 45 O -0.00009 0.00005 1.40347 46 O 0.00002 -0.00004 1.39919 47 Ru 0.00041 -0.00172 1.64178 48 Ru 0.00111 0.00081 -2.36531 49 Ru 0.00610 -0.01384 0.40810 50 Ru -0.00789 0.00509 -0.45029 51 Ru -0.01062 0.01844 0.03583 52 Ru -0.01000 -0.00122 0.00246 53 Ru -0.00518 0.10264 -0.00166 54 Ru 0.01166 0.04857 0.08764 55 Ru 0.00045 0.00121 1.64114 56 Ru 0.00100 0.01109 -2.35529 57 Ru 0.00246 0.00192 0.42645 58 Ru -0.00774 0.10711 -0.35308 59 Ru -0.01256 -0.00751 0.02930 60 Ru -0.00281 -0.01921 -0.01419 61 Ru 0.00562 -0.11844 -0.00348 62 Ru 0.00036 0.00041 1.66948 63 Ru 0.00102 -0.01221 -2.36046 64 Ru 0.00482 0.00451 0.41712 65 Ru -0.00812 -0.10788 -0.35477 66 Ru -0.00267 -0.00184 -0.06742 67 Ru -0.00344 0.00969 -0.02765 68 Ru 0.00250 -0.03009 -0.08746 69 O 0.00093 0.02792 -0.05544 70 O 0.00348 0.02763 0.01218 71 O 0.01708 -0.03243 0.02110 72 O 0.01804 -0.00127 -0.01557 73 Ti -0.00101 -0.03757 0.11511 74 Ti 0.00107 0.01991 0.09447 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201676 -0.006495 20.174481 ( 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 -0.008630 0.068910 23.303658 ( 0.0000, 0.0000, 0.0000) 9 O 3.199650 0.005788 22.719082 ( 0.0000, 0.0000, 0.0000) 10 O 1.257422 1.552093 21.374154 ( 0.0000, 0.0000, 0.0000) 11 O 5.143731 1.552542 21.369932 ( 0.0000, 0.0000, 0.0000) 12 O -0.001644 0.008996 25.781970 ( 0.0000, 0.0000, 0.0000) 13 O 4.417428 1.550356 24.651182 ( 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 3.200146 3.112424 20.178123 ( 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 -0.010215 3.029018 23.301707 ( 0.0000, 0.0000, 0.0000) 23 O 3.200170 3.097178 22.711799 ( 0.0000, 0.0000, 0.0000) 24 O 1.241745 4.668712 21.413183 ( 0.0000, 0.0000, 0.0000) 25 O 5.158582 4.668125 21.409468 ( 0.0000, 0.0000, 0.0000) 26 O -0.003876 3.089821 25.780858 ( 0.0000, 0.0000, 0.0000) 27 O 4.414679 4.653193 24.604884 ( 0.0000, 0.0000, 0.0000) 28 O 1.968765 4.653946 24.601794 ( 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 3.200935 6.216793 20.180948 ( 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 -0.003977 6.218962 23.392205 ( 0.0000, 0.0000, 0.0000) 38 O 3.199743 6.215697 22.720631 ( 0.0000, 0.0000, 0.0000) 39 O 1.242981 7.763004 21.411133 ( 0.0000, 0.0000, 0.0000) 40 O 5.157971 7.764029 21.408390 ( 0.0000, 0.0000, 0.0000) 41 O -0.004317 6.218438 25.924713 ( 0.0000, 0.0000, 0.0000) 42 O 4.409222 7.773154 24.616785 ( 0.0000, 0.0000, 0.0000) 43 O 1.974589 7.772205 24.607491 ( 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 0.002540 0.005582 21.404234 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201475 1.550838 21.449038 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191561 -0.005916 24.854787 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007434 1.549634 24.625640 ( 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 0.002392 3.099525 21.405303 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201132 4.662060 21.456328 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191018 3.110495 24.845607 ( 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 0.002350 6.216329 21.440158 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201322 7.772411 21.458324 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192171 6.215261 24.837388 ( 0.0000, 0.0000, 0.0000) 69 O 3.191329 6.185840 26.530510 ( 0.0000, 0.0000, 0.0000) 70 O 3.189206 3.095890 26.537980 ( 0.0000, 0.0000, 0.0000) 71 O 3.189685 0.021572 26.547234 ( 0.0000, 0.0000, 0.0000) 72 O 1.965566 1.551176 24.640419 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003874 7.717304 24.841293 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004340 4.714062 24.847360 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:12:52 -3.01 +inf -539.874903 3 1 iter: 2 17:13:53 -3.12 -2.93 -541.636641 3 1 iter: 3 17:14:55 -3.34 -2.01 -539.852879 3 1 iter: 4 17:15:57 -4.13 -3.12 -539.868732 3 1 iter: 5 17:16:59 -4.77 -3.53 -539.862163 3 1 iter: 6 17:18:01 -5.05 -3.70 -539.857501 2 1 iter: 7 17:19:02 -5.65 -3.71 -539.861610 2 1 iter: 8 17:20:04 -5.75 -3.80 -539.861085 2 1 iter: 9 17:21:05 -5.88 -3.86 -539.860342 2 1 iter: 10 17:22:07 -6.26 -4.04 -539.859630 2 1 iter: 11 17:23:09 -6.32 -3.93 -539.859618 2 1 iter: 12 17:24:11 -6.49 -4.14 -539.862310 2 1 iter: 13 17:25:12 -6.31 -3.79 -539.858885 2 1 iter: 14 17:26:14 -6.51 -4.31 -539.858752 2 1 iter: 15 17:27:16 -6.91 -4.19 -539.859444 2 1 iter: 16 17:28:17 -7.26 -4.60 -539.859090 2 1 iter: 17 17:29:19 -7.59 -4.58 -539.859329 2 1 Converged after 17 iterations. Dipole moment: (-57.367982, -55.841506, -0.401263) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +419.955267 Potential: -587.959903 External: +0.000000 XC: -395.865175 Entropy (-ST): -1.810923 Local: +24.915943 -------------------------- Free energy: -540.764791 Extrapolated: -539.859329 Dipole-layer corrected work functions: 5.687846, 6.905243 eV Fermi level: -6.29654 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37199 0.45343 0 340 -6.33897 0.40300 0 341 -6.25384 0.26323 0 342 -6.24898 0.25552 1 339 -6.37724 0.46098 1 340 -6.30080 0.34042 1 341 -6.26804 0.28614 1 342 -6.25506 0.26516 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00062 0.01011 -0.35148 1 O -0.00130 0.00583 0.47852 2 O -0.46055 -0.00007 -0.66077 3 O 0.46011 -0.00006 -0.66113 4 O -0.00633 -0.00766 -0.01621 5 O 0.01380 -0.02989 0.13006 6 O -0.01855 0.00172 -0.03934 7 O 0.02075 0.00061 -0.03112 8 O 0.01554 -0.01667 0.00139 9 O 0.00198 0.00487 -0.03157 10 O -0.03432 0.00656 0.01728 11 O 0.01662 -0.00197 0.01874 12 O -0.00128 0.05420 0.05303 13 O -0.00100 0.01361 0.01995 14 O 0.00062 -0.01336 -0.35094 15 O -0.00048 -0.00392 0.47688 16 O -0.45777 -0.00029 -0.66332 17 O 0.45744 -0.00033 -0.66378 18 O 0.00083 0.00526 -0.01773 19 O 0.01428 0.02187 0.13636 20 O -0.02501 -0.00666 -0.03748 21 O 0.02658 -0.00601 -0.03012 22 O 0.01517 0.03094 0.02517 23 O 0.00102 -0.00225 -0.01394 24 O 0.01279 0.00704 0.07079 25 O -0.01420 0.01718 0.06743 26 O 0.01319 -0.02599 0.05800 27 O 0.02814 -0.01525 0.01867 28 O -0.01522 -0.02230 0.00167 29 O 0.00133 0.00047 -0.40334 30 O -0.00081 -0.00143 0.48347 31 O -0.45807 0.00041 -0.66372 32 O 0.45771 0.00042 -0.66423 33 O -0.00573 -0.00089 0.00486 34 O 0.01124 -0.00618 0.44017 35 O -0.02313 0.00207 -0.04250 36 O 0.02505 0.00264 -0.03400 37 O 0.01509 -0.01217 -0.02692 38 O -0.00254 -0.00854 -0.01792 39 O 0.00343 -0.00398 0.08380 40 O -0.01192 -0.01472 0.07660 41 O 0.00258 -0.03172 0.05974 42 O 0.04693 0.01014 0.01116 43 O -0.03957 0.01944 0.01446 44 O 0.00010 0.00070 1.40478 45 O -0.00009 0.00049 1.40250 46 O -0.00002 -0.00002 1.39790 47 Ru 0.00038 -0.00173 1.63980 48 Ru 0.00108 0.00085 -2.37194 49 Ru 0.00610 -0.01388 0.40088 50 Ru -0.00735 0.00315 -0.45352 51 Ru -0.00896 -0.01035 0.02872 52 Ru -0.00927 -0.00005 -0.00843 53 Ru -0.00193 0.03888 -0.00345 54 Ru 0.00656 0.01920 0.01648 55 Ru 0.00042 0.00126 1.63922 56 Ru 0.00097 0.01103 -2.36051 57 Ru 0.00254 0.00196 0.42005 58 Ru -0.00708 0.11747 -0.34892 59 Ru -0.01101 0.01708 0.03549 60 Ru -0.00234 -0.01496 -0.00943 61 Ru 0.00777 -0.05551 0.00009 62 Ru 0.00031 0.00038 1.66795 63 Ru 0.00099 -0.01219 -2.36567 64 Ru 0.00437 0.00406 0.41513 65 Ru -0.00735 -0.11647 -0.34922 66 Ru -0.00183 0.00083 -0.09049 67 Ru -0.00354 0.00552 -0.01771 68 Ru 0.00116 -0.01965 -0.06234 69 O -0.00338 0.02476 -0.05188 70 O 0.00420 0.03257 0.01223 71 O 0.01387 -0.03269 0.01769 72 O 0.00820 -0.00006 -0.00908 73 Ti -0.00157 0.00571 0.04987 74 Ti 0.00001 -0.02148 0.01923 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201307 -0.007580 20.173236 ( 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 -0.008250 0.070204 23.301535 ( 0.0000, 0.0000, 0.0000) 9 O 3.199760 0.006539 22.717754 ( 0.0000, 0.0000, 0.0000) 10 O 1.256500 1.552598 21.370685 ( 0.0000, 0.0000, 0.0000) 11 O 5.143292 1.552665 21.366480 ( 0.0000, 0.0000, 0.0000) 12 O -0.000935 0.008212 25.783106 ( 0.0000, 0.0000, 0.0000) 13 O 4.418050 1.550090 24.652989 ( 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 3.200017 3.113374 20.176876 ( 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 -0.009974 3.028878 23.300416 ( 0.0000, 0.0000, 0.0000) 23 O 3.200344 3.096318 22.711527 ( 0.0000, 0.0000, 0.0000) 24 O 1.241240 4.668984 21.417250 ( 0.0000, 0.0000, 0.0000) 25 O 5.158396 4.668920 21.413597 ( 0.0000, 0.0000, 0.0000) 26 O -0.002440 3.089545 25.782482 ( 0.0000, 0.0000, 0.0000) 27 O 4.416135 4.651910 24.605964 ( 0.0000, 0.0000, 0.0000) 28 O 1.968767 4.652976 24.603012 ( 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 3.200373 6.216710 20.181479 ( 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 -0.002908 6.218664 23.399044 ( 0.0000, 0.0000, 0.0000) 38 O 3.199547 6.215081 22.719086 ( 0.0000, 0.0000, 0.0000) 39 O 1.242044 7.762632 21.415478 ( 0.0000, 0.0000, 0.0000) 40 O 5.157909 7.763203 21.412777 ( 0.0000, 0.0000, 0.0000) 41 O -0.003980 6.217948 25.935714 ( 0.0000, 0.0000, 0.0000) 42 O 4.410464 7.773978 24.615530 ( 0.0000, 0.0000, 0.0000) 43 O 1.974081 7.773591 24.606685 ( 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 0.001934 0.005950 21.404958 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200928 1.550775 21.448212 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192034 -0.004741 24.855882 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006608 1.550678 24.625513 ( 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 0.001706 3.099398 21.405522 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200746 4.660711 21.455228 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191766 3.108124 24.846157 ( 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 0.002037 6.216200 21.444566 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200878 7.773389 21.456923 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192549 6.214936 24.831743 ( 0.0000, 0.0000, 0.0000) 69 O 3.191543 6.187259 26.525298 ( 0.0000, 0.0000, 0.0000) 70 O 3.189921 3.099393 26.538820 ( 0.0000, 0.0000, 0.0000) 71 O 3.190928 0.017666 26.548830 ( 0.0000, 0.0000, 0.0000) 72 O 1.966193 1.550331 24.640024 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003543 7.714777 24.852834 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003996 4.717874 24.857176 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:31:33 -2.68 +inf -539.992657 3 1 iter: 2 17:32:35 -2.44 -2.57 -553.333299 3 1 iter: 3 17:33:37 -2.65 -1.53 -540.041592 3 1 iter: 4 17:34:39 -3.14 -2.50 -539.886168 3 1 iter: 5 17:35:41 -3.75 -3.20 -539.895027 3 1 iter: 6 17:36:42 -4.45 -3.07 -539.873113 3 1 iter: 7 17:37:44 -5.00 -3.37 -539.869936 2 1 iter: 8 17:38:46 -5.08 -3.52 -539.857739 3 1 iter: 9 17:39:47 -5.28 -3.25 -539.863296 2 1 iter: 10 17:40:49 -5.52 -3.71 -539.864912 2 1 iter: 11 17:41:51 -5.69 -3.75 -539.863812 2 1 iter: 12 17:42:52 -5.68 -3.78 -539.864068 2 1 iter: 13 17:43:54 -5.72 -3.87 -539.859731 2 1 iter: 14 17:44:55 -6.22 -3.74 -539.862228 2 1 iter: 15 17:45:57 -6.13 -4.12 -539.859658 2 1 iter: 16 17:46:59 -6.11 -3.56 -539.862552 2 1 iter: 17 17:48:01 -6.58 -4.33 -539.861384 2 1 iter: 18 17:49:03 -6.87 -4.14 -539.862414 2 1 iter: 19 17:50:04 -7.27 -4.54 -539.862409 2 1 iter: 20 17:51:06 -7.21 -4.61 -539.862583 2 1 iter: 21 17:52:08 -7.17 -4.78 -539.862484 2 1 iter: 22 17:53:09 -7.44 -4.86 -539.862560 2 1 Converged after 22 iterations. Dipole moment: (-57.597991, -55.622063, -0.400840) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +419.617946 Potential: -587.684565 External: +0.000000 XC: -395.814237 Entropy (-ST): -1.809930 Local: +24.923261 -------------------------- Free energy: -540.767525 Extrapolated: -539.862560 Dipole-layer corrected work functions: 5.687303, 6.903418 eV Fermi level: -6.29536 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37122 0.45404 0 340 -6.33935 0.40549 0 341 -6.25340 0.26441 0 342 -6.24854 0.25669 1 339 -6.37627 0.46128 1 340 -6.30004 0.34113 1 341 -6.26661 0.28575 1 342 -6.25311 0.26395 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00051 0.00993 -0.34973 1 O -0.00130 0.00504 0.47828 2 O -0.45993 -0.00005 -0.66101 3 O 0.45956 -0.00003 -0.66136 4 O -0.00938 -0.00269 -0.01225 5 O 0.01231 -0.03472 0.13048 6 O -0.01700 0.00160 -0.03756 7 O 0.01889 0.00062 -0.02973 8 O 0.01539 0.01885 0.03818 9 O 0.00155 0.00449 -0.02265 10 O -0.01953 -0.00032 0.03407 11 O 0.00961 -0.00533 0.03619 12 O -0.00308 0.07123 0.06657 13 O -0.00445 0.01638 0.01848 14 O 0.00055 -0.01271 -0.34967 15 O -0.00056 -0.00317 0.47658 16 O -0.45729 -0.00041 -0.66367 17 O 0.45699 -0.00045 -0.66408 18 O 0.00017 0.00143 -0.01993 19 O 0.01264 0.02777 0.13790 20 O -0.02453 -0.00499 -0.03803 21 O 0.02573 -0.00461 -0.03133 22 O 0.01484 -0.00360 0.04523 23 O 0.00104 -0.00397 -0.00980 24 O 0.02925 0.00816 0.03863 25 O -0.03131 0.01506 0.03850 26 O 0.00623 -0.03646 0.06536 27 O 0.02366 -0.01520 0.00275 28 O -0.01786 -0.02305 -0.01523 29 O 0.00117 0.00033 -0.39998 30 O -0.00068 -0.00128 0.48163 31 O -0.45751 0.00051 -0.66405 32 O 0.45721 0.00050 -0.66449 33 O -0.00692 -0.00112 0.00472 34 O 0.01043 -0.00608 0.46358 35 O -0.02261 0.00033 -0.04295 36 O 0.02405 0.00101 -0.03523 37 O -0.00307 -0.01423 0.01125 38 O -0.00326 -0.00217 -0.00322 39 O 0.02411 -0.00122 0.05455 40 O -0.02856 -0.01301 0.04769 41 O 0.00251 -0.02408 0.09141 42 O 0.04452 0.01402 0.00699 43 O -0.03974 0.01970 0.01594 44 O 0.00006 0.00005 1.40948 45 O -0.00008 0.00118 1.40722 46 O -0.00009 -0.00001 1.40188 47 Ru 0.00032 -0.00164 1.63912 48 Ru 0.00103 0.00081 -2.36893 49 Ru 0.00571 -0.01410 0.39357 50 Ru -0.00611 0.00129 -0.45067 51 Ru -0.00522 -0.02216 0.04631 52 Ru -0.01002 -0.00063 -0.01021 53 Ru -0.00029 -0.01594 0.01285 54 Ru 0.00319 -0.00218 -0.01836 55 Ru 0.00035 0.00127 1.63863 56 Ru 0.00091 0.01079 -2.35518 57 Ru 0.00253 0.00227 0.41396 58 Ru -0.00576 0.12622 -0.34415 59 Ru -0.00541 0.02523 0.05782 60 Ru -0.00314 -0.00487 0.01365 61 Ru 0.00752 0.00308 0.01702 62 Ru 0.00025 0.00028 1.66798 63 Ru 0.00093 -0.01193 -2.36020 64 Ru 0.00331 0.00341 0.41608 65 Ru -0.00588 -0.12383 -0.34373 66 Ru 0.00057 0.00320 -0.06179 67 Ru -0.00412 -0.00263 0.01046 68 Ru -0.00006 -0.01532 -0.03842 69 O -0.01259 0.01407 -0.04213 70 O 0.00564 0.04202 0.00833 71 O 0.01178 -0.05093 0.00881 72 O 0.01151 0.00248 -0.00527 73 Ti -0.00606 0.00644 -0.04157 74 Ti -0.00215 -0.02959 -0.06230 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200872 -0.008315 20.172157 ( 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 -0.007600 0.070388 23.300906 ( 0.0000, 0.0000, 0.0000) 9 O 3.199876 0.007062 22.716334 ( 0.0000, 0.0000, 0.0000) 10 O 1.255189 1.552906 21.369544 ( 0.0000, 0.0000, 0.0000) 11 O 5.143461 1.552608 21.365399 ( 0.0000, 0.0000, 0.0000) 12 O -0.000615 0.009442 25.785146 ( 0.0000, 0.0000, 0.0000) 13 O 4.418277 1.550347 24.654262 ( 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 3.199962 3.113998 20.175620 ( 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 -0.009406 3.029727 23.300642 ( 0.0000, 0.0000, 0.0000) 23 O 3.200483 3.095767 22.711121 ( 0.0000, 0.0000, 0.0000) 24 O 1.241537 4.669345 21.421044 ( 0.0000, 0.0000, 0.0000) 25 O 5.157613 4.669785 21.417466 ( 0.0000, 0.0000, 0.0000) 26 O -0.001333 3.088524 25.785339 ( 0.0000, 0.0000, 0.0000) 27 O 4.417422 4.650752 24.607030 ( 0.0000, 0.0000, 0.0000) 28 O 1.968552 4.651861 24.603671 ( 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 3.199889 6.216636 20.181898 ( 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 -0.002262 6.218228 23.403128 ( 0.0000, 0.0000, 0.0000) 38 O 3.199354 6.214592 22.717941 ( 0.0000, 0.0000, 0.0000) 39 O 1.241937 7.762365 21.419813 ( 0.0000, 0.0000, 0.0000) 40 O 5.157262 7.762375 21.417023 ( 0.0000, 0.0000, 0.0000) 41 O -0.003698 6.216880 25.942709 ( 0.0000, 0.0000, 0.0000) 42 O 4.412060 7.774775 24.615235 ( 0.0000, 0.0000, 0.0000) 43 O 1.972966 7.774908 24.606766 ( 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 0.001429 0.005819 21.406695 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200361 1.550724 21.447570 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192262 -0.003966 24.856794 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005981 1.551704 24.626314 ( 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 0.001146 3.099779 21.406947 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200449 4.659672 21.454753 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192371 3.106258 24.846835 ( 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 0.001870 6.216172 21.446084 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200521 7.774002 21.456142 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192732 6.214294 24.827044 ( 0.0000, 0.0000, 0.0000) 69 O 3.191413 6.188543 26.520862 ( 0.0000, 0.0000, 0.0000) 70 O 3.190483 3.102563 26.539485 ( 0.0000, 0.0000, 0.0000) 71 O 3.192024 0.014037 26.549988 ( 0.0000, 0.0000, 0.0000) 72 O 1.966794 1.549851 24.639255 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003519 7.713105 24.858847 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003869 4.719690 24.861543 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:55:22 -3.02 +inf -539.947717 3 1 iter: 2 17:56:24 -2.28 -2.51 -553.843243 3 1 iter: 3 17:57:26 -2.47 -1.55 -540.121064 3 1 iter: 4 17:58:27 -3.10 -2.54 -539.926804 3 1 iter: 5 17:59:29 -3.72 -2.81 -539.896011 3 1 iter: 6 18:00:31 -4.03 -3.09 -539.873251 3 1 iter: 7 18:01:32 -4.37 -3.44 -539.864041 2 1 iter: 8 18:02:34 -5.13 -3.77 -539.875006 2 1 iter: 9 18:03:35 -5.13 -3.33 -539.864456 2 1 iter: 10 18:04:37 -5.59 -3.85 -539.865543 2 1 iter: 11 18:05:39 -5.75 -3.92 -539.864884 2 1 iter: 12 18:06:40 -5.93 -4.06 -539.863224 2 1 iter: 13 18:07:42 -6.10 -4.01 -539.864260 2 1 iter: 14 18:08:44 -6.38 -4.20 -539.864215 2 1 iter: 15 18:09:45 -6.62 -4.41 -539.864101 2 1 iter: 16 18:10:47 -6.81 -4.41 -539.866253 2 1 iter: 17 18:11:49 -6.89 -4.01 -539.864306 2 1 iter: 18 18:12:50 -7.37 -4.41 -539.864339 2 1 iter: 19 18:13:52 -7.59 -4.68 -539.864748 2 1 Converged after 19 iterations. Dipole moment: (-57.784537, -55.474227, -0.401139) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +419.152929 Potential: -587.309675 External: +0.000000 XC: -395.736245 Entropy (-ST): -1.809794 Local: +24.933139 -------------------------- Free energy: -540.769645 Extrapolated: -539.864748 Dipole-layer corrected work functions: 5.687316, 6.904338 eV Fermi level: -6.29583 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37132 0.45350 0 340 -6.34142 0.40803 0 341 -6.25432 0.26513 0 342 -6.24946 0.25741 1 339 -6.37656 0.46103 1 340 -6.30047 0.34107 1 341 -6.26689 0.28543 1 342 -6.25317 0.26329 Gap: 0.034 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00041 0.01020 -0.34997 1 O -0.00121 0.00464 0.47804 2 O -0.45991 -0.00004 -0.66066 3 O 0.45957 -0.00001 -0.66099 4 O -0.01027 0.00497 -0.00244 5 O 0.01019 -0.04541 0.14966 6 O -0.01695 0.00129 -0.03792 7 O 0.01884 0.00065 -0.03079 8 O 0.00793 0.04414 0.08711 9 O 0.00225 0.00423 -0.00521 10 O 0.00233 -0.00386 0.03969 11 O -0.00558 -0.00201 0.04417 12 O -0.00450 0.06560 0.03582 13 O 0.00181 0.00872 0.01957 14 O 0.00048 -0.01258 -0.34978 15 O -0.00065 -0.00284 0.47641 16 O -0.45731 -0.00034 -0.66334 17 O 0.45708 -0.00037 -0.66371 18 O -0.00071 -0.00593 -0.01273 19 O 0.01021 0.03866 0.15518 20 O -0.02377 -0.00302 -0.03781 21 O 0.02489 -0.00300 -0.03214 22 O 0.00959 -0.02426 0.06792 23 O 0.00151 -0.00562 -0.00216 24 O 0.02031 0.00974 -0.00259 25 O -0.03190 0.01171 0.00334 26 O -0.00187 -0.03482 0.03816 27 O 0.01038 -0.01630 -0.01373 28 O -0.01311 -0.02440 -0.02629 29 O 0.00097 0.00017 -0.40178 30 O -0.00055 -0.00108 0.47958 31 O -0.45749 0.00041 -0.66366 32 O 0.45727 0.00041 -0.66403 33 O -0.00638 -0.00134 0.00412 34 O 0.00984 -0.00531 0.48732 35 O -0.02191 -0.00149 -0.04223 36 O 0.02311 -0.00083 -0.03583 37 O -0.01022 -0.01289 0.03652 38 O -0.00267 0.00698 0.01275 39 O 0.02703 -0.00542 0.00503 40 O -0.03121 -0.00981 0.00770 41 O 0.01274 -0.01328 0.12112 42 O 0.02241 0.01579 -0.00025 43 O -0.01928 0.01448 0.00986 44 O -0.00000 -0.00051 1.40674 45 O -0.00006 0.00171 1.40461 46 O -0.00017 0.00002 1.39875 47 Ru 0.00027 -0.00173 1.64004 48 Ru 0.00101 0.00079 -2.37157 49 Ru 0.00561 -0.01372 0.38359 50 Ru -0.00541 0.00060 -0.44831 51 Ru -0.00353 -0.03351 0.02442 52 Ru -0.00850 0.00349 -0.02014 53 Ru 0.00486 -0.05133 0.02148 54 Ru -0.00104 -0.02431 -0.02204 55 Ru 0.00030 0.00143 1.63962 56 Ru 0.00083 0.01082 -2.35671 57 Ru 0.00298 0.00211 0.40337 58 Ru -0.00513 0.12443 -0.33872 59 Ru -0.00301 0.03439 0.04362 60 Ru -0.00315 0.00058 0.01579 61 Ru 0.00370 0.04396 0.02285 62 Ru 0.00020 0.00022 1.66979 63 Ru 0.00084 -0.01197 -2.36141 64 Ru 0.00294 0.00271 0.41819 65 Ru -0.00511 -0.12172 -0.33770 66 Ru 0.00100 0.00335 -0.03167 67 Ru -0.00424 -0.01013 0.01862 68 Ru 0.00124 -0.00180 -0.02881 69 O -0.02276 0.01001 -0.03895 70 O 0.00370 0.03338 0.01306 71 O 0.00496 -0.05554 -0.00272 72 O 0.00880 0.00358 0.01039 73 Ti -0.00574 0.00435 -0.06963 74 Ti 0.00301 -0.03778 -0.07648 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200091 -0.009226 20.170702 ( 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 -0.006737 0.072609 23.301410 ( 0.0000, 0.0000, 0.0000) 9 O 3.200069 0.007961 22.714473 ( 0.0000, 0.0000, 0.0000) 10 O 1.253840 1.553265 21.368021 ( 0.0000, 0.0000, 0.0000) 11 O 5.143218 1.552574 21.364028 ( 0.0000, 0.0000, 0.0000) 12 O -0.000129 0.011774 25.788280 ( 0.0000, 0.0000, 0.0000) 13 O 4.418677 1.550632 24.656811 ( 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 3.199829 3.114738 20.173762 ( 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 -0.008656 3.029266 23.301809 ( 0.0000, 0.0000, 0.0000) 23 O 3.200702 3.094762 22.710575 ( 0.0000, 0.0000, 0.0000) 24 O 1.242017 4.670065 21.425711 ( 0.0000, 0.0000, 0.0000) 25 O 5.156082 4.671174 21.422387 ( 0.0000, 0.0000, 0.0000) 26 O 0.000074 3.086594 25.788949 ( 0.0000, 0.0000, 0.0000) 27 O 4.419442 4.649004 24.607792 ( 0.0000, 0.0000, 0.0000) 28 O 1.967981 4.650015 24.603885 ( 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 3.199074 6.216508 20.182587 ( 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 -0.001593 6.217375 23.410580 ( 0.0000, 0.0000, 0.0000) 38 O 3.199038 6.214118 22.716686 ( 0.0000, 0.0000, 0.0000) 39 O 1.242123 7.761780 21.425217 ( 0.0000, 0.0000, 0.0000) 40 O 5.155897 7.761046 21.422475 ( 0.0000, 0.0000, 0.0000) 41 O -0.002955 6.215543 25.957179 ( 0.0000, 0.0000, 0.0000) 42 O 4.414661 7.776106 24.614218 ( 0.0000, 0.0000, 0.0000) 43 O 1.971229 7.776866 24.606521 ( 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 0.000661 0.005141 21.408975 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199434 1.550738 21.446176 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192799 -0.003865 24.858644 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005121 1.552354 24.626026 ( 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 0.000315 3.100804 21.409362 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199944 4.658291 21.454347 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193290 3.104628 24.848266 ( 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 0.001619 6.216172 21.448158 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199918 7.774636 21.455424 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193122 6.213532 24.819996 ( 0.0000, 0.0000, 0.0000) 69 O 3.190804 6.190426 26.514194 ( 0.0000, 0.0000, 0.0000) 70 O 3.191345 3.107462 26.540764 ( 0.0000, 0.0000, 0.0000) 71 O 3.193571 0.007945 26.551596 ( 0.0000, 0.0000, 0.0000) 72 O 1.967915 1.549189 24.638977 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003463 7.710641 24.867570 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003490 4.721917 24.868175 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:16:05 -2.66 +inf -540.016498 3 1 iter: 2 18:17:07 -2.05 -2.39 -562.543948 3 1 iter: 3 18:18:09 -2.25 -1.45 -540.350110 4 1 iter: 4 18:19:11 -2.86 -2.40 -539.997926 4 1 iter: 5 18:20:13 -3.45 -2.63 -539.933347 3 1 iter: 6 18:21:14 -3.83 -2.89 -539.903523 3 1 iter: 7 18:22:16 -3.96 -3.02 -539.861735 3 1 iter: 8 18:23:22 -4.76 -3.36 -539.892512 3 1 iter: 9 18:24:24 -4.72 -3.08 -539.866464 2 1 iter: 10 18:25:25 -5.07 -3.52 -539.868269 2 1 iter: 11 18:26:27 -5.35 -3.80 -539.867325 2 1 iter: 12 18:27:29 -5.55 -3.84 -539.867374 2 1 iter: 13 18:28:30 -5.62 -3.75 -539.865372 3 1 iter: 14 18:29:32 -5.94 -3.91 -539.869174 2 1 iter: 15 18:30:33 -6.06 -4.02 -539.866508 2 1 iter: 16 18:31:35 -6.26 -4.21 -539.866199 2 1 iter: 17 18:32:36 -6.58 -4.06 -539.867459 2 1 iter: 18 18:33:38 -6.81 -4.27 -539.866694 2 1 iter: 19 18:34:40 -7.03 -4.29 -539.866770 2 1 iter: 20 18:35:41 -7.10 -4.45 -539.867562 2 1 iter: 21 18:36:43 -7.26 -4.36 -539.867290 2 1 iter: 22 18:37:44 -7.38 -4.65 -539.867042 2 1 iter: 23 18:38:46 -7.37 -4.56 -539.867633 2 1 iter: 24 18:39:47 -7.78 -4.64 -539.867288 2 1 Converged after 24 iterations. Dipole moment: (-58.041057, -55.260397, -0.402419) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +418.336266 Potential: -586.662902 External: +0.000000 XC: -395.583553 Entropy (-ST): -1.809917 Local: +24.947860 -------------------------- Free energy: -540.772247 Extrapolated: -539.867288 Dipole-layer corrected work functions: 5.687582, 6.908487 eV Fermi level: -6.29803 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37313 0.45293 0 340 -6.34603 0.41183 0 341 -6.25656 0.26519 0 342 -6.25276 0.25914 1 339 -6.37865 0.46086 1 340 -6.30252 0.34081 1 341 -6.26898 0.28525 1 342 -6.25494 0.26260 Gap: 0.034 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00031 0.01052 -0.34869 1 O -0.00103 0.00479 0.47803 2 O -0.45954 -0.00002 -0.66149 3 O 0.45923 0.00001 -0.66178 4 O -0.01116 0.01080 0.01008 5 O 0.00766 -0.05464 0.16633 6 O -0.01612 0.00077 -0.03875 7 O 0.01775 0.00056 -0.03241 8 O -0.00304 0.03933 0.08141 9 O 0.00195 0.00482 0.01027 10 O 0.00743 -0.00699 0.04836 11 O -0.00729 -0.00018 0.05430 12 O -0.00716 0.04995 0.01167 13 O -0.00252 0.00250 0.01483 14 O 0.00041 -0.01240 -0.34843 15 O -0.00080 -0.00310 0.47653 16 O -0.45689 -0.00059 -0.66429 17 O 0.45673 -0.00064 -0.66458 18 O -0.00381 -0.01127 -0.00633 19 O 0.00748 0.04817 0.17456 20 O -0.02312 -0.00117 -0.03914 21 O 0.02388 -0.00153 -0.03475 22 O 0.00273 -0.02827 0.05661 23 O 0.00079 -0.00688 0.00600 24 O -0.00113 0.00872 -0.02774 25 O -0.01032 0.00662 -0.01873 26 O -0.00855 -0.03567 0.01909 27 O -0.01111 -0.00872 -0.02831 28 O 0.00202 -0.01420 -0.03533 29 O 0.00068 0.00006 -0.40277 30 O -0.00030 -0.00077 0.47880 31 O -0.45698 0.00064 -0.66454 32 O 0.45688 0.00066 -0.66481 33 O -0.00551 -0.00191 -0.00028 34 O 0.00905 -0.00424 0.51361 35 O -0.02150 -0.00309 -0.04286 36 O 0.02215 -0.00254 -0.03819 37 O -0.01261 -0.00774 0.02522 38 O -0.00258 0.01248 0.03579 39 O 0.01003 -0.00802 -0.02893 40 O -0.01275 -0.00559 -0.01999 41 O -0.00086 0.00423 -0.02470 42 O -0.00217 0.01743 -0.01178 43 O 0.00426 0.00993 0.00283 44 O -0.00007 -0.00047 1.40665 45 O -0.00005 0.00163 1.40474 46 O -0.00026 0.00006 1.39840 47 Ru 0.00022 -0.00109 1.64000 48 Ru 0.00099 0.00069 -2.37525 49 Ru 0.00466 -0.01413 0.37144 50 Ru -0.00405 0.00070 -0.44100 51 Ru 0.00083 -0.02342 0.02645 52 Ru -0.00474 0.00321 -0.01282 53 Ru 0.00579 -0.06928 0.00785 54 Ru -0.00098 -0.03242 0.01694 55 Ru 0.00023 0.00088 1.63963 56 Ru 0.00069 0.00993 -2.35795 57 Ru 0.00339 0.00305 0.38975 58 Ru -0.00391 0.12064 -0.33334 59 Ru 0.00220 0.02059 0.03399 60 Ru -0.00519 0.00599 0.02073 61 Ru 0.00032 0.07403 0.02224 62 Ru 0.00014 0.00011 1.67099 63 Ru 0.00068 -0.01102 -2.36202 64 Ru 0.00169 0.00169 0.42027 65 Ru -0.00368 -0.11866 -0.33283 66 Ru -0.00178 0.00324 0.02278 67 Ru -0.00448 -0.00971 0.02892 68 Ru 0.00033 0.00525 -0.02477 69 O -0.02991 0.01139 -0.05202 70 O 0.00144 0.02837 0.02667 71 O -0.00479 -0.05626 -0.00826 72 O 0.00916 0.00248 0.02116 73 Ti 0.00015 -0.02792 -0.07234 74 Ti 0.00899 -0.01179 -0.06439 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199767 -0.008840 20.170769 ( 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 -0.006290 0.070959 23.304366 ( 0.0000, 0.0000, 0.0000) 9 O 3.200162 0.007863 22.714105 ( 0.0000, 0.0000, 0.0000) 10 O 1.252950 1.553086 21.371265 ( 0.0000, 0.0000, 0.0000) 11 O 5.143973 1.552416 21.367454 ( 0.0000, 0.0000, 0.0000) 12 O -0.000650 0.015071 25.789525 ( 0.0000, 0.0000, 0.0000) 13 O 4.418342 1.551302 24.656585 ( 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 3.199870 3.114327 20.173396 ( 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 -0.008039 3.031270 23.304699 ( 0.0000, 0.0000, 0.0000) 23 O 3.200719 3.094950 22.710398 ( 0.0000, 0.0000, 0.0000) 24 O 1.242734 4.670395 21.426328 ( 0.0000, 0.0000, 0.0000) 25 O 5.155231 4.671609 21.423197 ( 0.0000, 0.0000, 0.0000) 26 O -0.000070 3.085092 25.791468 ( 0.0000, 0.0000, 0.0000) 27 O 4.419336 4.648630 24.607960 ( 0.0000, 0.0000, 0.0000) 28 O 1.967806 4.649264 24.603171 ( 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 3.198996 6.216470 20.182552 ( 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 -0.001857 6.217054 23.408093 ( 0.0000, 0.0000, 0.0000) 38 O 3.198972 6.214289 22.717255 ( 0.0000, 0.0000, 0.0000) 39 O 1.242964 7.761639 21.426173 ( 0.0000, 0.0000, 0.0000) 40 O 5.155039 7.760734 21.423480 ( 0.0000, 0.0000, 0.0000) 41 O -0.002827 6.214436 25.952744 ( 0.0000, 0.0000, 0.0000) 42 O 4.415267 7.776513 24.615373 ( 0.0000, 0.0000, 0.0000) 43 O 1.970446 7.777264 24.607782 ( 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 0.000603 0.004195 21.410679 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199205 1.550850 21.445978 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192637 -0.004496 24.858542 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005194 1.552450 24.628722 ( 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 0.000264 3.101843 21.411239 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199922 4.658318 21.454867 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193232 3.105098 24.848665 ( 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 0.001703 6.216294 21.445127 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199877 7.774285 21.455926 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192939 6.213076 24.819023 ( 0.0000, 0.0000, 0.0000) 69 O 3.189947 6.190974 26.512906 ( 0.0000, 0.0000, 0.0000) 70 O 3.191279 3.108125 26.541225 ( 0.0000, 0.0000, 0.0000) 71 O 3.193615 0.006692 26.551266 ( 0.0000, 0.0000, 0.0000) 72 O 1.968060 1.549518 24.638479 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003803 7.710889 24.862103 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003534 4.719637 24.862325 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:42:01 -3.18 +inf -539.960432 3 1 iter: 2 18:43:03 -2.67 -2.72 -547.640164 3 1 iter: 3 18:44:05 -2.87 -1.62 -539.894918 3 1 iter: 4 18:45:06 -3.49 -3.05 -539.907934 3 1 iter: 5 18:46:08 -4.30 -2.97 -539.885644 3 1 iter: 6 18:47:10 -4.88 -3.40 -539.870339 3 1 iter: 7 18:48:12 -5.32 -3.54 -539.868368 2 1 iter: 8 18:49:13 -5.43 -3.50 -539.864916 2 1 iter: 9 18:50:15 -5.53 -3.43 -539.868538 2 1 iter: 10 18:51:17 -5.70 -3.97 -539.869823 2 1 iter: 11 18:52:19 -6.20 -3.92 -539.867155 2 1 iter: 12 18:53:20 -6.06 -3.93 -539.867760 2 1 iter: 13 18:54:22 -6.15 -3.92 -539.869676 2 1 iter: 14 18:55:23 -6.20 -3.84 -539.868313 2 1 iter: 15 18:56:25 -6.77 -4.45 -539.868299 2 1 iter: 16 18:57:27 -6.79 -4.58 -539.869168 2 1 iter: 17 18:58:28 -7.28 -4.37 -539.868359 2 1 iter: 18 18:59:30 -7.36 -4.58 -539.868609 2 1 iter: 19 19:00:32 -7.66 -4.64 -539.868558 2 1 Converged after 19 iterations. Dipole moment: (-58.041290, -55.262831, -0.403865) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +418.230870 Potential: -586.589256 External: +0.000000 XC: -395.552891 Entropy (-ST): -1.810010 Local: +24.947725 -------------------------- Free energy: -540.773563 Extrapolated: -539.868558 Dipole-layer corrected work functions: 5.686804, 6.912095 eV Fermi level: -6.29945 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37506 0.45368 0 340 -6.34794 0.41260 0 341 -6.25725 0.26402 0 342 -6.25288 0.25710 1 339 -6.38058 0.46159 1 340 -6.30418 0.34121 1 341 -6.26987 0.28439 1 342 -6.25649 0.26282 Gap: 0.034 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00028 0.01125 -0.34870 1 O -0.00092 0.00465 0.47732 2 O -0.46001 -0.00006 -0.66067 3 O 0.45967 -0.00002 -0.66094 4 O -0.00945 0.00414 0.01123 5 O 0.00683 -0.05603 0.18436 6 O -0.01582 0.00024 -0.03883 7 O 0.01742 0.00042 -0.03292 8 O -0.00792 0.05159 0.03359 9 O 0.00156 0.00209 0.00995 10 O 0.00700 0.00104 0.02520 11 O -0.00865 0.00641 0.02938 12 O -0.00286 0.00461 0.00259 13 O -0.00666 -0.00558 0.02407 14 O 0.00041 -0.01292 -0.34847 15 O -0.00089 -0.00306 0.47609 16 O -0.45719 -0.00002 -0.66362 17 O 0.45704 -0.00009 -0.66391 18 O -0.00421 -0.00636 -0.00109 19 O 0.00682 0.04777 0.19351 20 O -0.02317 -0.00058 -0.03861 21 O 0.02389 -0.00094 -0.03436 22 O -0.00200 -0.04397 0.01603 23 O 0.00096 -0.00636 0.00413 24 O -0.01519 0.00684 -0.03187 25 O 0.00539 0.00339 -0.02160 26 O -0.00525 -0.01154 0.00092 27 O -0.01461 -0.00408 -0.03280 28 O 0.00979 -0.00022 -0.03323 29 O 0.00054 -0.00026 -0.40173 30 O -0.00030 -0.00059 0.47961 31 O -0.45727 0.00009 -0.66386 32 O 0.45719 0.00015 -0.66412 33 O -0.00654 -0.00140 0.00169 34 O 0.00940 -0.00317 0.49147 35 O -0.02165 -0.00317 -0.04155 36 O 0.02222 -0.00301 -0.03750 37 O -0.01097 -0.00548 0.04002 38 O -0.00352 0.01160 0.05168 39 O -0.00892 -0.00758 -0.03400 40 O 0.00345 -0.00287 -0.02371 41 O 0.00776 0.01266 -0.00897 42 O -0.01780 0.01063 -0.02735 43 O 0.01664 0.00864 -0.01982 44 O -0.00009 -0.00122 1.41176 45 O -0.00004 0.00226 1.41000 46 O -0.00025 0.00014 1.40334 47 Ru 0.00023 -0.00155 1.63990 48 Ru 0.00103 0.00064 -2.37007 49 Ru 0.00416 -0.01598 0.37618 50 Ru -0.00390 0.00131 -0.42997 51 Ru 0.00155 0.00210 0.02726 52 Ru 0.00029 0.00265 -0.00412 53 Ru 0.00507 -0.03382 0.00003 54 Ru -0.00030 -0.02066 0.02401 55 Ru 0.00024 0.00140 1.63967 56 Ru 0.00066 0.01055 -2.35492 57 Ru 0.00364 0.00528 0.39110 58 Ru -0.00385 0.11426 -0.33501 59 Ru 0.00319 -0.00541 0.02289 60 Ru -0.00552 0.00518 0.01196 61 Ru -0.00053 0.04863 0.02954 62 Ru 0.00016 0.00005 1.67082 63 Ru 0.00062 -0.01161 -2.35855 64 Ru 0.00136 0.00146 0.42131 65 Ru -0.00367 -0.11262 -0.33478 66 Ru -0.00404 0.00127 0.05468 67 Ru -0.00354 -0.00263 0.02177 68 Ru -0.00069 0.00854 -0.02839 69 O -0.03131 0.01152 -0.04296 70 O 0.00194 0.03318 0.02172 71 O -0.00248 -0.05596 0.00210 72 O 0.01502 -0.00353 0.03155 73 Ti 0.00525 -0.02375 0.01191 74 Ti 0.00942 -0.00809 0.01091 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199124 -0.009046 20.170367 ( 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 -0.005947 0.072324 23.306270 ( 0.0000, 0.0000, 0.0000) 9 O 3.200307 0.008310 22.713414 ( 0.0000, 0.0000, 0.0000) 10 O 1.252241 1.553181 21.371992 ( 0.0000, 0.0000, 0.0000) 11 O 5.143886 1.552462 21.368397 ( 0.0000, 0.0000, 0.0000) 12 O -0.000640 0.017088 25.791264 ( 0.0000, 0.0000, 0.0000) 13 O 4.418308 1.551500 24.658062 ( 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 3.199723 3.114414 20.172403 ( 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 -0.007576 3.030923 23.306497 ( 0.0000, 0.0000, 0.0000) 23 O 3.200844 3.094399 22.710246 ( 0.0000, 0.0000, 0.0000) 24 O 1.242812 4.670935 21.428005 ( 0.0000, 0.0000, 0.0000) 25 O 5.154443 4.672414 21.425252 ( 0.0000, 0.0000, 0.0000) 26 O 0.000433 3.083564 25.793941 ( 0.0000, 0.0000, 0.0000) 27 O 4.419918 4.647634 24.607750 ( 0.0000, 0.0000, 0.0000) 28 O 1.967693 4.648198 24.602468 ( 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 3.198477 6.216368 20.182867 ( 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 -0.001836 6.216515 23.411812 ( 0.0000, 0.0000, 0.0000) 38 O 3.198742 6.214355 22.717843 ( 0.0000, 0.0000, 0.0000) 39 O 1.243082 7.761185 21.428206 ( 0.0000, 0.0000, 0.0000) 40 O 5.154277 7.759994 21.425769 ( 0.0000, 0.0000, 0.0000) 41 O -0.002422 6.213829 25.957294 ( 0.0000, 0.0000, 0.0000) 42 O 4.416265 7.777491 24.614705 ( 0.0000, 0.0000, 0.0000) 43 O 1.969787 7.778446 24.607717 ( 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 0.000278 0.003622 21.412762 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198715 1.550932 21.445210 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192946 -0.005492 24.859311 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004814 1.552353 24.629901 ( 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 -0.000053 3.102516 21.413296 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199562 4.657797 21.455096 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193626 3.105629 24.849941 ( 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 0.001522 6.216356 21.446683 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199509 7.774432 21.456211 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193055 6.212787 24.814844 ( 0.0000, 0.0000, 0.0000) 69 O 3.188818 6.192234 26.508492 ( 0.0000, 0.0000, 0.0000) 70 O 3.191699 3.111234 26.542465 ( 0.0000, 0.0000, 0.0000) 71 O 3.194257 0.002395 26.551933 ( 0.0000, 0.0000, 0.0000) 72 O 1.968906 1.549230 24.638763 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003766 7.709272 24.864444 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003168 4.719959 24.863625 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:02:45 -3.20 +inf -540.111166 3 1 iter: 2 19:03:47 -1.91 -2.31 -572.355833 4 1 iter: 3 19:04:49 -2.21 -1.37 -540.911812 4 1 iter: 4 19:05:51 -2.72 -2.21 -540.016983 3 1 iter: 5 19:06:53 -3.23 -2.62 -539.918217 3 1 iter: 6 19:07:55 -3.64 -2.97 -539.886147 3 1 iter: 7 19:08:56 -3.89 -3.17 -539.863816 2 1 iter: 8 19:09:58 -4.75 -3.33 -539.885386 3 1 iter: 9 19:10:59 -4.89 -3.23 -539.871187 2 1 iter: 10 19:12:01 -5.24 -3.88 -539.871609 2 1 iter: 11 19:13:02 -5.58 -3.85 -539.871736 2 1 iter: 12 19:14:04 -5.77 -3.79 -539.870625 2 1 iter: 13 19:15:06 -5.95 -4.08 -539.869207 2 1 iter: 14 19:16:08 -6.27 -4.22 -539.870480 2 1 iter: 15 19:17:10 -6.20 -4.20 -539.867933 2 1 iter: 16 19:18:11 -6.67 -4.03 -539.868658 2 1 iter: 17 19:19:13 -6.71 -4.24 -539.869291 2 1 iter: 18 19:20:15 -7.07 -4.60 -539.868979 2 1 iter: 19 19:21:16 -7.25 -4.39 -539.869110 2 1 iter: 20 19:22:18 -7.43 -4.63 -539.869631 2 1 Converged after 20 iterations. Dipole moment: (-58.138726, -55.067570, -0.403965) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.879582 Potential: -586.312888 External: +0.000000 XC: -395.488118 Entropy (-ST): -1.810194 Local: +24.956890 -------------------------- Free energy: -540.774728 Extrapolated: -539.869631 Dipole-layer corrected work functions: 5.687139, 6.912734 eV Fermi level: -6.29994 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37517 0.45313 0 340 -6.35028 0.41551 0 341 -6.25722 0.26320 0 342 -6.25367 0.25757 1 339 -6.38094 0.46141 1 340 -6.30435 0.34068 1 341 -6.27024 0.28420 1 342 -6.25709 0.26300 Gap: 0.034 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00023 0.01104 -0.34813 1 O -0.00068 0.00495 0.47754 2 O -0.45976 -0.00004 -0.66027 3 O 0.45942 -0.00002 -0.66049 4 O -0.00820 0.00638 0.01652 5 O 0.00538 -0.06033 0.19884 6 O -0.01571 -0.00034 -0.03912 7 O 0.01717 0.00018 -0.03400 8 O -0.01258 0.02812 0.00892 9 O 0.00060 0.00226 0.01052 10 O 0.00955 0.00051 0.02673 11 O -0.00806 0.00655 0.03017 12 O -0.00367 0.00537 0.00085 13 O -0.00890 -0.00523 0.02976 14 O 0.00035 -0.01262 -0.34774 15 O -0.00095 -0.00350 0.47627 16 O -0.45691 -0.00012 -0.66327 17 O 0.45682 -0.00017 -0.66349 18 O -0.00592 -0.00865 0.00567 19 O 0.00534 0.05209 0.20658 20 O -0.02294 0.00030 -0.03911 21 O 0.02350 -0.00032 -0.03584 22 O -0.00566 -0.02638 0.00514 23 O -0.00017 -0.00568 0.00210 24 O -0.02361 0.00410 -0.03341 25 O 0.01764 -0.00087 -0.02306 26 O -0.00540 -0.00134 -0.01466 27 O -0.01251 0.00412 -0.03314 28 O 0.00687 0.00558 -0.03209 29 O 0.00039 -0.00025 -0.40350 30 O -0.00011 -0.00041 0.47997 31 O -0.45698 0.00018 -0.66345 32 O 0.45697 0.00021 -0.66364 33 O -0.00558 -0.00050 0.00068 34 O 0.00848 -0.00246 0.51173 35 O -0.02174 -0.00367 -0.04130 36 O 0.02202 -0.00360 -0.03869 37 O -0.00840 0.00151 0.04008 38 O -0.00378 0.01089 0.05206 39 O -0.01967 -0.00446 -0.03620 40 O 0.01628 0.00186 -0.02744 41 O -0.00179 0.01157 -0.06420 42 O -0.01199 0.00782 -0.03351 43 O 0.01396 0.00529 -0.02501 44 O -0.00013 -0.00124 1.40709 45 O -0.00002 0.00220 1.40551 46 O -0.00027 0.00024 1.39889 47 Ru 0.00021 -0.00134 1.64048 48 Ru 0.00101 0.00059 -2.37384 49 Ru 0.00313 -0.01613 0.37053 50 Ru -0.00334 0.00165 -0.42453 51 Ru 0.00159 0.01522 0.01499 52 Ru 0.00234 0.00335 0.00643 53 Ru 0.00445 0.00242 0.00303 54 Ru 0.00004 -0.01657 0.06097 55 Ru 0.00021 0.00123 1.64027 56 Ru 0.00055 0.00996 -2.35825 57 Ru 0.00391 0.00585 0.38230 58 Ru -0.00335 0.11008 -0.32873 59 Ru 0.00251 -0.01538 0.00526 60 Ru -0.00481 0.00569 0.00335 61 Ru -0.00179 0.01751 0.02974 62 Ru 0.00014 -0.00001 1.67193 63 Ru 0.00047 -0.01095 -2.36133 64 Ru 0.00073 0.00085 0.42407 65 Ru -0.00304 -0.10904 -0.32871 66 Ru -0.00706 -0.00054 0.04414 67 Ru -0.00295 -0.00169 0.01019 68 Ru 0.00164 0.01172 -0.03225 69 O -0.02914 0.01319 -0.02316 70 O 0.00212 0.03141 0.02532 71 O -0.00591 -0.04796 -0.00414 72 O 0.01221 -0.00191 0.04181 73 Ti 0.00721 -0.03001 0.01850 74 Ti 0.00824 -0.00438 0.02967 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198023 -0.009117 20.170285 ( 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 -0.005803 0.074688 23.309416 ( 0.0000, 0.0000, 0.0000) 9 O 3.200521 0.008970 22.712779 ( 0.0000, 0.0000, 0.0000) 10 O 1.251546 1.553288 21.373892 ( 0.0000, 0.0000, 0.0000) 11 O 5.143568 1.552673 21.370697 ( 0.0000, 0.0000, 0.0000) 12 O -0.000765 0.020138 25.793678 ( 0.0000, 0.0000, 0.0000) 13 O 4.418041 1.551676 24.660774 ( 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 3.199365 3.114269 20.171205 ( 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 -0.007074 3.029992 23.309357 ( 0.0000, 0.0000, 0.0000) 23 O 3.201006 3.093515 22.710115 ( 0.0000, 0.0000, 0.0000) 24 O 1.242353 4.671762 21.429370 ( 0.0000, 0.0000, 0.0000) 25 O 5.153801 4.673467 21.427409 ( 0.0000, 0.0000, 0.0000) 26 O 0.000967 3.081450 25.797088 ( 0.0000, 0.0000, 0.0000) 27 O 4.420387 4.646360 24.606635 ( 0.0000, 0.0000, 0.0000) 28 O 1.967665 4.646844 24.600671 ( 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 3.197634 6.216215 20.183298 ( 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 -0.002048 6.215853 23.417896 ( 0.0000, 0.0000, 0.0000) 38 O 3.198332 6.214749 22.720025 ( 0.0000, 0.0000, 0.0000) 39 O 1.242786 7.760481 21.429993 ( 0.0000, 0.0000, 0.0000) 40 O 5.153639 7.759062 21.428123 ( 0.0000, 0.0000, 0.0000) 41 O -0.001983 6.213266 25.961266 ( 0.0000, 0.0000, 0.0000) 42 O 4.417350 7.779067 24.613007 ( 0.0000, 0.0000, 0.0000) 43 O 1.969210 7.780206 24.607104 ( 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 -0.000116 0.003149 21.416007 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198104 1.551141 21.444346 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193477 -0.006898 24.860446 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004319 1.551739 24.633263 ( 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 -0.000413 3.103127 21.416253 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198954 4.657258 21.455520 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194104 3.106920 24.852447 ( 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 0.001089 6.216433 21.449879 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198933 7.774552 21.456888 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193251 6.212726 24.808316 ( 0.0000, 0.0000, 0.0000) 69 O 3.186490 6.194303 26.501898 ( 0.0000, 0.0000, 0.0000) 70 O 3.192322 3.116302 26.544854 ( 0.0000, 0.0000, 0.0000) 71 O 3.194947 -0.004724 26.552650 ( 0.0000, 0.0000, 0.0000) 72 O 1.970340 1.548822 24.640206 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003560 7.706386 24.867361 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002476 4.720090 24.865449 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:24:31 -2.87 +inf -539.880981 3 1 iter: 2 19:25:33 -2.80 -2.79 -543.544056 3 1 iter: 3 19:26:35 -3.03 -1.85 -539.918532 3 1 iter: 4 19:27:36 -3.68 -3.03 -539.883463 3 1 iter: 5 19:28:38 -4.25 -3.25 -539.875880 3 1 iter: 6 19:29:40 -4.56 -3.61 -539.869246 3 1 iter: 7 19:30:41 -5.35 -3.64 -539.877286 3 1 iter: 8 19:31:43 -5.35 -3.56 -539.872740 2 1 iter: 9 19:32:45 -5.59 -3.81 -539.871139 2 1 iter: 10 19:33:47 -5.89 -3.95 -539.874289 2 1 iter: 11 19:34:48 -5.86 -3.60 -539.870549 2 1 iter: 12 19:35:50 -5.89 -4.18 -539.868952 2 1 iter: 13 19:36:52 -6.73 -3.95 -539.870450 2 1 iter: 14 19:37:53 -6.73 -4.10 -539.869840 2 1 iter: 15 19:38:55 -7.03 -4.26 -539.870529 2 1 iter: 16 19:39:56 -7.13 -4.48 -539.870356 2 1 iter: 17 19:40:58 -7.29 -4.51 -539.871037 2 1 iter: 18 19:42:00 -7.69 -4.48 -539.870467 2 1 Converged after 18 iterations. Dipole moment: (-58.219076, -54.770329, -0.402566) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.545453 Potential: -586.046422 External: +0.000000 XC: -395.427752 Entropy (-ST): -1.810985 Local: +24.963746 -------------------------- Free energy: -540.775959 Extrapolated: -539.870467 Dipole-layer corrected work functions: 5.687625, 6.908976 eV Fermi level: -6.29830 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37341 0.45295 0 340 -6.35187 0.42055 0 341 -6.25460 0.26163 0 342 -6.25185 0.25728 1 339 -6.37935 0.46148 1 340 -6.30230 0.34000 1 341 -6.26842 0.28390 1 342 -6.25549 0.26306 Gap: 0.034 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 0.01016 -0.34923 1 O -0.00019 0.00524 0.47839 2 O -0.45969 -0.00003 -0.66082 3 O 0.45936 -0.00003 -0.66093 4 O -0.00093 0.00493 0.02184 5 O 0.00318 -0.06230 0.23122 6 O -0.01558 -0.00155 -0.03999 7 O 0.01682 -0.00034 -0.03652 8 O -0.01910 -0.00401 -0.03648 9 O -0.00177 -0.00123 0.01215 10 O 0.01336 0.00091 0.01243 11 O -0.00715 0.00555 0.01179 12 O -0.00231 -0.03938 0.00301 13 O -0.01002 -0.00406 0.03186 14 O 0.00028 -0.01166 -0.34873 15 O -0.00093 -0.00410 0.47775 16 O -0.45693 -0.00001 -0.66392 17 O 0.45688 -0.00005 -0.66409 18 O -0.00683 -0.00639 0.02247 19 O 0.00338 0.05413 0.23430 20 O -0.02274 0.00170 -0.04069 21 O 0.02307 0.00063 -0.03913 22 O -0.01276 -0.01724 -0.01600 23 O -0.00244 -0.00015 0.00279 24 O -0.02539 -0.00309 -0.02684 25 O 0.02818 -0.01181 -0.02478 26 O -0.00544 0.03784 -0.03793 27 O 0.00242 0.02233 -0.02378 28 O -0.00724 0.01797 -0.01971 29 O 0.00022 -0.00022 -0.40568 30 O 0.00029 -0.00018 0.48037 31 O -0.45699 0.00004 -0.66404 32 O 0.45706 0.00008 -0.66416 33 O -0.00112 0.00164 -0.00099 34 O 0.00633 -0.00155 0.53345 35 O -0.02206 -0.00415 -0.04150 36 O 0.02193 -0.00430 -0.04148 37 O -0.00531 0.01192 -0.00607 38 O -0.00257 0.00373 0.02326 39 O -0.02889 0.00265 -0.02994 40 O 0.02821 0.01331 -0.03012 41 O -0.00880 0.00081 -0.07532 42 O 0.00731 -0.00644 -0.03574 43 O -0.00236 -0.00862 -0.02871 44 O -0.00016 -0.00176 1.40682 45 O -0.00001 0.00253 1.40558 46 O -0.00026 0.00047 1.39886 47 Ru 0.00019 -0.00144 1.63925 48 Ru 0.00093 0.00058 -2.37518 49 Ru 0.00159 -0.01746 0.36897 50 Ru -0.00292 0.00184 -0.41161 51 Ru -0.00159 0.03264 -0.00242 52 Ru 0.00479 0.00430 0.01926 53 Ru 0.00312 0.05914 -0.01168 54 Ru 0.00031 0.00499 0.06342 55 Ru 0.00017 0.00140 1.63919 56 Ru 0.00033 0.00934 -2.36045 57 Ru 0.00395 0.00782 0.37238 58 Ru -0.00272 0.10797 -0.31576 59 Ru -0.00143 -0.02918 -0.01389 60 Ru -0.00361 0.00484 -0.01074 61 Ru -0.00159 -0.03441 0.01941 62 Ru 0.00011 -0.00011 1.67141 63 Ru 0.00018 -0.01026 -2.36269 64 Ru -0.00032 -0.00006 0.42904 65 Ru -0.00235 -0.10757 -0.31532 66 Ru -0.00898 -0.00104 0.00659 67 Ru -0.00210 0.00050 -0.01225 68 Ru 0.00461 0.01466 -0.05209 69 O -0.01070 0.00644 0.03918 70 O 0.00267 0.01754 0.02013 71 O -0.01089 -0.01449 0.00095 72 O 0.00032 0.00373 0.05153 73 Ti 0.00927 0.00008 0.02040 74 Ti 0.00202 -0.02600 0.04509 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198076 -0.008858 20.171009 ( 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 -0.006437 0.075920 23.308829 ( 0.0000, 0.0000, 0.0000) 9 O 3.200456 0.008878 22.713526 ( 0.0000, 0.0000, 0.0000) 10 O 1.252408 1.553246 21.374029 ( 0.0000, 0.0000, 0.0000) 11 O 5.143146 1.552853 21.370816 ( 0.0000, 0.0000, 0.0000) 12 O -0.000811 0.018826 25.793120 ( 0.0000, 0.0000, 0.0000) 13 O 4.417816 1.551372 24.661285 ( 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 3.199219 3.114003 20.171912 ( 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 -0.007570 3.028195 23.308620 ( 0.0000, 0.0000, 0.0000) 23 O 3.200934 3.093527 22.710327 ( 0.0000, 0.0000, 0.0000) 24 O 1.241658 4.671642 21.427338 ( 0.0000, 0.0000, 0.0000) 25 O 5.154613 4.673025 21.425438 ( 0.0000, 0.0000, 0.0000) 26 O 0.000507 3.082286 25.795171 ( 0.0000, 0.0000, 0.0000) 27 O 4.419955 4.647049 24.605439 ( 0.0000, 0.0000, 0.0000) 28 O 1.967714 4.647545 24.599824 ( 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 3.197683 6.216248 20.183192 ( 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 -0.002408 6.216086 23.417578 ( 0.0000, 0.0000, 0.0000) 38 O 3.198320 6.215054 22.721193 ( 0.0000, 0.0000, 0.0000) 39 O 1.242201 7.760535 21.427692 ( 0.0000, 0.0000, 0.0000) 40 O 5.154392 7.759493 21.425918 ( 0.0000, 0.0000, 0.0000) 41 O -0.002195 6.214019 25.959457 ( 0.0000, 0.0000, 0.0000) 42 O 4.416800 7.778820 24.611936 ( 0.0000, 0.0000, 0.0000) 43 O 1.969761 7.779745 24.606149 ( 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 0.000044 0.003797 21.415465 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198370 1.551207 21.444773 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193552 -0.006745 24.860099 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004489 1.551073 24.633206 ( 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 -0.000216 3.102389 21.415652 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198921 4.657718 21.455640 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193934 3.107634 24.852824 ( 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 0.000945 6.216430 21.450569 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198968 7.774396 21.457201 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193307 6.213284 24.809038 ( 0.0000, 0.0000, 0.0000) 69 O 3.186179 6.194024 26.503476 ( 0.0000, 0.0000, 0.0000) 70 O 3.192238 3.115885 26.545114 ( 0.0000, 0.0000, 0.0000) 71 O 3.194428 -0.004276 26.552409 ( 0.0000, 0.0000, 0.0000) 72 O 1.970354 1.548922 24.641742 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003294 7.706486 24.867213 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002357 4.719669 24.866242 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:44:14 -3.77 +inf -540.053484 3 1 iter: 2 19:45:16 -2.38 -2.53 -557.495489 3 1 iter: 3 19:46:18 -2.58 -1.50 -539.958451 4 1 iter: 4 19:47:20 -3.17 -2.66 -539.885973 3 1 iter: 5 19:48:21 -3.85 -3.35 -539.879815 3 1 iter: 6 19:49:23 -4.41 -3.56 -539.871351 3 1 iter: 7 19:50:25 -4.88 -3.65 -539.870037 2 1 iter: 8 19:51:26 -5.04 -3.52 -539.870580 2 1 iter: 9 19:52:28 -5.36 -3.89 -539.871385 2 1 iter: 10 19:53:29 -5.59 -4.05 -539.872733 2 1 iter: 11 19:54:31 -6.10 -4.14 -539.870130 2 1 iter: 12 19:55:32 -6.23 -4.03 -539.871276 2 1 iter: 13 19:56:34 -6.22 -4.02 -539.872594 2 1 iter: 14 19:57:35 -6.51 -4.18 -539.871641 2 1 iter: 15 19:58:37 -6.77 -4.64 -539.871556 2 1 iter: 16 19:59:38 -7.01 -4.74 -539.871803 2 1 iter: 17 20:00:40 -7.34 -4.70 -539.871305 2 1 iter: 18 20:01:42 -7.57 -4.77 -539.871505 2 1 Converged after 18 iterations. Dipole moment: (-58.107939, -54.831662, -0.401947) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.763137 Potential: -586.218830 External: +0.000000 XC: -395.466042 Entropy (-ST): -1.810446 Local: +24.955452 -------------------------- Free energy: -540.776728 Extrapolated: -539.871505 Dipole-layer corrected work functions: 5.687715, 6.907187 eV Fermi level: -6.29745 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37261 0.45302 0 340 -6.35086 0.42029 0 341 -6.25394 0.26193 0 342 -6.25099 0.25726 1 339 -6.37844 0.46139 1 340 -6.30126 0.33967 1 341 -6.26757 0.28390 1 342 -6.25466 0.26308 Gap: 0.034 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 0.00977 -0.34921 1 O -0.00017 0.00544 0.47728 2 O -0.46023 -0.00004 -0.66125 3 O 0.45992 -0.00002 -0.66135 4 O -0.00187 0.00134 0.01418 5 O 0.00453 -0.05470 0.21814 6 O -0.01518 -0.00127 -0.03948 7 O 0.01631 -0.00045 -0.03583 8 O -0.01342 -0.00636 -0.03725 9 O -0.00211 -0.00231 0.00064 10 O 0.00660 -0.00010 0.01366 11 O -0.00296 0.00114 0.01088 12 O -0.00260 -0.02090 0.01882 13 O -0.00646 0.00603 0.03084 14 O 0.00025 -0.01138 -0.34889 15 O -0.00082 -0.00432 0.47636 16 O -0.45758 -0.00002 -0.66433 17 O 0.45749 -0.00006 -0.66451 18 O -0.00516 -0.00021 0.01486 19 O 0.00468 0.04731 0.22058 20 O -0.02273 0.00054 -0.04100 21 O 0.02305 -0.00031 -0.03923 22 O -0.00698 -0.00761 -0.01200 23 O -0.00294 0.00166 -0.00167 24 O -0.00686 -0.00302 0.00192 25 O 0.00736 -0.00633 0.00192 26 O -0.00440 0.01926 0.00150 27 O 0.01005 0.01226 -0.01246 28 O -0.01024 0.00624 -0.01176 29 O 0.00030 -0.00014 -0.40527 30 O 0.00029 -0.00029 0.47957 31 O -0.45766 0.00006 -0.66449 32 O 0.45768 0.00010 -0.66463 33 O -0.00169 0.00208 -0.00104 34 O 0.00597 -0.00222 0.52354 35 O -0.02199 -0.00322 -0.04232 36 O 0.02196 -0.00316 -0.04169 37 O -0.00293 0.00814 -0.00616 38 O -0.00256 -0.00168 0.01214 39 O -0.01040 0.00319 -0.00032 40 O 0.00718 0.00713 -0.00050 41 O -0.00505 -0.00283 -0.03364 42 O 0.01975 0.00180 -0.02610 43 O -0.01419 0.00339 -0.01806 44 O -0.00011 -0.00161 1.40908 45 O -0.00001 0.00240 1.40771 46 O -0.00019 0.00049 1.40118 47 Ru 0.00020 -0.00156 1.63941 48 Ru 0.00087 0.00063 -2.37623 49 Ru 0.00063 -0.01781 0.37521 50 Ru -0.00297 0.00174 -0.41549 51 Ru -0.00003 0.02817 0.00308 52 Ru 0.00182 0.00041 0.02603 53 Ru -0.00102 0.04187 -0.00050 54 Ru -0.00014 0.00140 0.05760 55 Ru 0.00018 0.00147 1.63935 56 Ru 0.00031 0.00930 -2.36195 57 Ru 0.00332 0.00784 0.38070 58 Ru -0.00267 0.11075 -0.31790 59 Ru -0.00006 -0.02200 -0.00470 60 Ru -0.00206 -0.00162 -0.00634 61 Ru 0.00152 -0.02760 0.00979 62 Ru 0.00012 -0.00006 1.67134 63 Ru 0.00017 -0.01022 -2.36425 64 Ru -0.00083 0.00029 0.42684 65 Ru -0.00228 -0.11030 -0.31782 66 Ru -0.00629 -0.00124 -0.02043 67 Ru -0.00263 0.00667 -0.01210 68 Ru 0.00126 0.00763 -0.01942 69 O -0.01561 0.00976 -0.01206 70 O 0.00586 0.02801 0.02765 71 O -0.00647 -0.02918 0.00185 72 O -0.00854 0.00553 0.04017 73 Ti 0.00515 0.00075 -0.01171 74 Ti -0.00235 -0.01905 0.00099 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197615 -0.008556 20.171923 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.007123 0.077586 23.309234 ( 0.0000, 0.0000, 0.0000) 9 O 3.200453 0.008956 22.713861 ( 0.0000, 0.0000, 0.0000) 10 O 1.252834 1.553230 21.375845 ( 0.0000, 0.0000, 0.0000) 11 O 5.142778 1.553090 21.372739 ( 0.0000, 0.0000, 0.0000) 12 O -0.001064 0.019067 25.794257 ( 0.0000, 0.0000, 0.0000) 13 O 4.417305 1.551444 24.663380 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198867 3.113625 20.172343 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007830 3.026340 23.309310 ( 0.0000, 0.0000, 0.0000) 23 O 3.200870 3.093301 22.710369 ( 0.0000, 0.0000, 0.0000) 24 O 1.240911 4.671861 21.426203 ( 0.0000, 0.0000, 0.0000) 25 O 5.155048 4.672993 21.424672 ( 0.0000, 0.0000, 0.0000) 26 O 0.000161 3.082310 25.795151 ( 0.0000, 0.0000, 0.0000) 27 O 4.419931 4.647379 24.603701 ( 0.0000, 0.0000, 0.0000) 28 O 1.967500 4.647641 24.597955 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197363 6.216258 20.183235 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002929 6.216101 23.418527 ( 0.0000, 0.0000, 0.0000) 38 O 3.198091 6.215468 22.723404 ( 0.0000, 0.0000, 0.0000) 39 O 1.241551 7.760352 21.426522 ( 0.0000, 0.0000, 0.0000) 40 O 5.154773 7.759607 21.425025 ( 0.0000, 0.0000, 0.0000) 41 O -0.002243 6.214141 25.957961 ( 0.0000, 0.0000, 0.0000) 42 O 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 43 O 1.969562 7.780127 24.604935 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 69 O 3.184543 6.194846 26.502006 ( 0.0000, 0.0000, 0.0000) 70 O 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 71 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 72 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002060 4.718394 24.866552 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:03:55 -3.44 +inf -540.101109 3 1 iter: 2 20:04:57 -2.25 -2.47 -562.447733 3 1 iter: 3 20:05:59 -2.46 -1.47 -540.012009 4 1 iter: 4 20:07:01 -3.07 -2.56 -539.882412 3 1 iter: 5 20:08:03 -3.69 -3.43 -539.882503 3 1 iter: 6 20:09:04 -4.27 -3.53 -539.872176 3 1 iter: 7 20:10:06 -4.73 -3.59 -539.870145 2 1 iter: 8 20:11:07 -4.99 -3.49 -539.870340 2 1 iter: 9 20:12:09 -5.26 -3.71 -539.872540 2 1 iter: 10 20:13:11 -5.43 -4.00 -539.874590 2 1 iter: 11 20:14:12 -5.93 -3.95 -539.870659 2 1 iter: 12 20:15:14 -6.02 -3.92 -539.872861 2 1 iter: 13 20:16:15 -6.28 -4.23 -539.872646 2 1 iter: 14 20:17:17 -6.51 -4.43 -539.872980 2 1 iter: 15 20:18:18 -6.83 -4.38 -539.871786 2 1 iter: 16 20:19:20 -6.95 -4.20 -539.872505 2 1 iter: 17 20:20:22 -7.17 -4.77 -539.872410 2 1 iter: 18 20:21:23 -7.51 -4.82 -539.872479 2 1 Converged after 18 iterations. Dipole moment: (-57.997451, -54.780521, -0.401222) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.651000 Potential: -586.116619 External: +0.000000 XC: -395.456751 Entropy (-ST): -1.809994 Local: +24.954888 -------------------------- Free energy: -540.777476 Extrapolated: -539.872479 Dipole-layer corrected work functions: 5.687674, 6.904946 eV Fermi level: -6.29631 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.37168 0.45333 0 340 -6.35084 0.42203 0 341 -6.25282 0.26198 0 342 -6.24921 0.25625 1 339 -6.37743 0.46158 1 340 -6.30003 0.33954 1 341 -6.26631 0.28371 1 342 -6.25317 0.26252 Gap: 0.034 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00013 0.00939 -0.34970 1 O 0.00010 0.00580 0.47855 2 O -0.46019 -0.00004 -0.66096 3 O 0.45990 -0.00003 -0.66100 4 O 0.00182 -0.00170 0.00593 5 O 0.00439 -0.04986 0.23303 6 O -0.01544 -0.00175 -0.03827 7 O 0.01643 -0.00077 -0.03565 8 O -0.01086 -0.01504 -0.02244 9 O -0.00298 -0.00406 -0.00147 10 O 0.00630 0.00079 -0.00188 11 O -0.00660 -0.00145 -0.00771 12 O -0.00120 -0.03120 0.02107 13 O 0.00280 0.00977 0.02287 14 O 0.00021 -0.01084 -0.34949 15 O -0.00067 -0.00489 0.47797 16 O -0.45761 0.00009 -0.66412 17 O 0.45753 0.00007 -0.66429 18 O -0.00316 0.00526 0.01460 19 O 0.00465 0.04337 0.23170 20 O -0.02292 0.00061 -0.04031 21 O 0.02316 -0.00037 -0.03942 22 O -0.00539 -0.00227 -0.00167 23 O -0.00342 0.00529 0.00131 24 O 0.00381 -0.00699 0.01964 25 O -0.00469 -0.00865 0.01444 26 O -0.00194 0.02092 0.02321 27 O 0.01797 0.00516 0.00595 28 O -0.01041 -0.00380 0.00420 29 O 0.00034 -0.00021 -0.40456 30 O 0.00049 -0.00026 0.48033 31 O -0.45771 -0.00005 -0.66427 32 O 0.45773 -0.00002 -0.66440 33 O 0.00079 0.00293 0.00031 34 O 0.00434 -0.00227 0.52097 35 O -0.02227 -0.00280 -0.04128 36 O 0.02213 -0.00273 -0.04177 37 O 0.00129 0.00781 -0.02875 38 O -0.00144 -0.00801 -0.02513 39 O -0.00200 0.00759 0.01795 40 O -0.00423 0.00833 0.01309 41 O -0.00285 -0.01004 -0.00205 42 O 0.02518 0.00433 -0.01249 43 O -0.01877 0.00915 -0.00802 44 O -0.00009 -0.00170 1.40873 45 O 0.00001 0.00242 1.40746 46 O -0.00012 0.00060 1.40107 47 Ru 0.00020 -0.00163 1.63976 48 Ru 0.00076 0.00073 -2.37437 49 Ru -0.00013 -0.01837 0.38180 50 Ru -0.00308 0.00152 -0.41110 51 Ru -0.00244 0.01526 -0.02027 52 Ru 0.00133 0.00060 0.02337 53 Ru -0.00312 0.03342 0.00383 54 Ru -0.00386 0.00399 0.02116 55 Ru 0.00018 0.00153 1.63988 56 Ru 0.00016 0.00897 -2.36103 57 Ru 0.00278 0.00845 0.38319 58 Ru -0.00246 0.11068 -0.31306 59 Ru -0.00253 -0.01141 -0.01760 60 Ru -0.00052 -0.00265 -0.01120 61 Ru -0.00153 -0.02253 0.01027 62 Ru 0.00012 -0.00008 1.67150 63 Ru 0.00000 -0.00992 -2.36296 64 Ru -0.00117 0.00015 0.42850 65 Ru -0.00215 -0.11027 -0.31271 66 Ru -0.00277 -0.00011 -0.03531 67 Ru -0.00230 0.00471 -0.02159 68 Ru 0.00254 0.00731 0.01376 69 O -0.00783 0.00896 -0.02493 70 O 0.00430 0.02767 0.01270 71 O -0.00414 -0.02688 0.00365 72 O -0.01657 0.00905 0.03984 73 Ti 0.00131 0.01039 -0.01198 74 Ti -0.00790 -0.01382 -0.01250 Writing to Ti-AC-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.338 2.337 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 295.913 295.913 1.0% | Hamiltonian: 11.807 0.003 0.0% | Atomic: 1.552 0.018 0.0% | XC Correction: 1.534 1.534 0.0% | Calculate atomic Hamiltonians: 0.173 0.173 0.0% | Communicate: 4.910 4.910 0.0% | Hartree integrate/restrict: 0.113 0.113 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.135 1.152 0.0% | Communicate bwd 0: 0.355 0.355 0.0% | Communicate bwd 1: 0.408 0.408 0.0% | Communicate fwd 0: 0.329 0.329 0.0% | Communicate fwd 1: 0.435 0.435 0.0% | fft: 0.214 0.214 0.0% | fft2: 0.243 0.243 0.0% | XC 3D grid: 1.907 1.907 0.0% | vbar: 0.013 0.013 0.0% | LCAO initialization: 51.374 4.604 0.0% | LCAO eigensolver: 23.044 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.769 6.769 0.0% | Orbital Layouts: 16.179 16.179 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.075 0.075 0.0% | LCAO to grid: 20.281 20.281 0.1% | Set positions (LCAO WFS): 3.446 2.660 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: 0.407 0.407 0.0% | mktci: 0.373 0.373 0.0% | Redistribute: 0.028 0.028 0.0% | SCF-cycle: 27933.465 1.227 0.0% | Davidson: 27489.173 4660.331 16.0% |-----| Apply hamiltonian: 695.668 695.668 2.4% || Subspace diag: 4056.737 0.280 0.0% | calc_h_matrix: 1618.686 1100.584 3.8% |-| Apply hamiltonian: 518.102 518.102 1.8% || diagonalize: 283.679 283.679 1.0% | rotate_psi: 2154.092 2154.092 7.4% |--| calc. matrices: 11486.368 8317.585 28.5% |----------| Apply hamiltonian: 3168.783 3168.783 10.8% |---| diagonalize: 2358.413 2358.413 8.1% |--| rotate_psi: 4231.657 4231.657 14.5% |-----| Density: 56.678 0.015 0.0% | Atomic density matrices: 7.383 7.383 0.0% | Mix: 2.328 2.328 0.0% | Multipole moments: 0.486 0.486 0.0% | Pseudo density: 46.467 46.457 0.2% | Symmetrize density: 0.010 0.010 0.0% | Hamiltonian: 269.852 0.068 0.0% | Atomic: 35.195 0.458 0.0% | XC Correction: 34.737 34.737 0.1% | Calculate atomic Hamiltonians: 3.940 3.940 0.0% | Communicate: 111.843 111.843 0.4% | Hartree integrate/restrict: 2.611 2.611 0.0% | Poisson: 71.963 26.560 0.1% | Communicate bwd 0: 8.216 8.216 0.0% | Communicate bwd 1: 9.324 9.324 0.0% | Communicate fwd 0: 7.492 7.492 0.0% | Communicate fwd 1: 9.966 9.966 0.0% | fft: 4.919 4.919 0.0% | fft2: 5.485 5.485 0.0% | XC 3D grid: 43.978 43.978 0.2% | vbar: 0.253 0.253 0.0% | Orthonormalize: 116.534 0.026 0.0% | calc_s_matrix: 20.716 20.716 0.1% | inverse-cholesky: 51.261 51.261 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 44.527 44.527 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 921.094 921.094 3.2% || ------------------------------------------------------------------- Total: 29216.021 100.0% Memory usage: 506.73 MiB Date: Wed Dec 8 20:21:40 2021