___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node247.cluster Date: Thu Nov 25 03:43:47 2021 Arch: x86_64 Pid: 119181 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: 81.90 MiB Calculator: 229.34 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.01 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 221.89 MiB Arrays psit_nG: 145.55 MiB Eigensolver: 75.27 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 414 Bands to converge: occupied states only Number of valence electrons: 682 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 414 bands from LCAO basis set O ORu O O O O Ti Ru O O O O TiO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192223 -0.000273 20.171778 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.192193 3.108995 20.171937 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 1.998374 4.682946 24.614540 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.204165 6.217448 20.182013 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 41 O 0.003138 6.216907 25.814199 ( 0.0000, 0.0000, 0.0000) 42 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 43 O 1.999031 7.751599 24.617311 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.242969 0.018029 24.760681 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030854 1.555053 24.737207 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.028857 4.672997 24.677563 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 69 O 3.253471 6.209818 26.530273 ( 0.0000, 0.0000, 0.0000) 70 O 2.897494 2.823451 26.394774 ( 0.0000, 0.0000, 0.0000) 71 O 2.897006 0.285831 26.395060 ( 0.0000, 0.0000, 0.0000) 72 O 1.998374 1.582946 24.614540 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.206120 6.217839 24.829748 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.242174 3.092076 24.760342 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:45:40 +0.45 +inf -703.421853 4 1 iter: 2 03:46:37 +1.64 -1.02 -1840.200101 36 1 iter: 3 03:47:37 +0.16 -0.66 -590.990269 36 1 iter: 4 03:48:37 +1.17 -1.13 -686.089466 35 1 iter: 5 03:49:37 +0.82 -1.04 -610.264238 3 1 iter: 6 03:50:37 +0.14 -1.16 -563.991997 38 1 iter: 7 03:51:39 -0.74 -1.30 -564.452489 37 1 iter: 8 03:52:39 -0.48 -1.27 -542.004341 36 1 iter: 9 03:53:39 -0.65 -1.45 -540.881311 34 1 iter: 10 03:54:39 -0.77 -1.47 -539.391210 37 1 iter: 11 03:55:39 -0.86 -1.52 -538.326483 4 1 iter: 12 03:56:39 -0.99 -1.56 -539.695912 3 1 iter: 13 03:57:39 -1.42 -1.57 -540.792171 3 1 iter: 14 03:58:39 -1.52 -1.55 -539.764546 4 1 iter: 15 03:59:39 -1.61 -1.60 -539.037857 3 1 iter: 16 04:00:39 -1.80 -1.68 -537.829986 3 1 iter: 17 04:01:39 -1.98 -1.85 -537.515012 4 1 iter: 18 04:02:39 -2.24 -1.99 -538.147444 3 1 iter: 19 04:03:36 -2.40 -1.98 -537.736604 4 1 iter: 20 04:04:31 -2.50 -2.15 -538.626006 3 1 iter: 21 04:05:31 -2.93 -2.00 -537.315052 3 1 iter: 22 04:06:31 -3.05 -2.39 -537.305039 3 1 iter: 23 04:07:31 -2.89 -2.38 -537.299067 3 1 iter: 24 04:08:31 -3.05 -2.35 -537.260093 3 1 iter: 25 04:09:31 -3.26 -2.42 -537.221817 3 1 iter: 26 04:10:31 -3.29 -2.44 -537.121183 3 1 iter: 27 04:11:31 -3.22 -2.68 -537.077481 3 1 iter: 28 04:12:32 -3.75 -2.95 -537.160502 3 1 iter: 29 04:13:32 -3.79 -2.62 -537.078793 3 1 iter: 30 04:14:32 -4.40 -3.11 -537.079714 3 1 iter: 31 04:15:32 -4.60 -3.21 -537.080927 3 1 iter: 32 04:16:32 -5.07 -3.22 -537.078398 3 1 iter: 33 04:17:32 -4.98 -3.28 -537.081708 2 1 iter: 34 04:18:32 -4.92 -3.34 -537.086394 2 1 iter: 35 04:19:32 -5.43 -3.25 -537.079947 2 1 iter: 36 04:20:32 -5.26 -3.46 -537.085458 2 1 iter: 37 04:21:32 -5.33 -3.37 -537.084281 3 1 iter: 38 04:22:32 -5.87 -3.64 -537.082003 3 1 iter: 39 04:23:32 -6.20 -3.74 -537.082379 3 1 iter: 40 04:24:32 -6.17 -3.88 -537.082179 2 1 iter: 41 04:25:26 -5.74 -3.96 -537.080841 2 1 iter: 42 04:26:25 -6.21 -3.71 -537.081869 2 1 iter: 43 04:27:25 -6.35 -4.07 -537.081256 2 1 iter: 44 04:28:25 -6.31 -4.00 -537.080791 2 1 iter: 45 04:29:25 -6.65 -4.18 -537.081061 2 1 iter: 46 04:30:25 -6.85 -4.14 -537.081062 2 1 iter: 47 04:31:25 -7.14 -4.48 -537.081083 2 1 iter: 48 04:32:25 -7.10 -4.61 -537.081034 2 1 iter: 49 04:33:25 -7.14 -4.58 -537.081402 2 1 iter: 50 04:34:25 -7.68 -4.45 -537.081220 2 1 Converged after 50 iterations. Dipole moment: (-79.802603, -61.188144, -0.714516) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +436.492429 Potential: -599.753229 External: +0.000000 XC: -397.961446 Entropy (-ST): -1.842638 Local: +25.062344 -------------------------- Free energy: -538.002539 Extrapolated: -537.081220 Dipole-layer corrected work functions: 5.684640, 7.852420 eV Fermi level: -6.76853 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.84426 0.45385 0 340 -6.83528 0.44063 0 341 -6.75739 0.31479 0 342 -6.71117 0.24027 1 339 -6.83114 0.43441 1 340 -6.78703 0.36408 1 341 -6.76819 0.33276 1 342 -6.75589 0.31229 No gap Forces in eV/Ang: 0 O -0.00206 -0.00358 -0.31255 1 O 0.00483 0.00385 0.43148 2 O -0.45020 -0.00228 -0.65957 3 O 0.45309 -0.00288 -0.66070 4 O -0.00066 -0.05587 -0.22311 5 O -0.05462 -0.02843 0.40388 6 O -0.02805 -0.00821 -0.02996 7 O 0.02318 -0.00522 -0.05215 8 O -0.33014 -0.22445 -0.25186 9 O 0.05190 -0.20149 -0.55309 10 O -0.06279 0.00507 -0.06080 11 O -0.02372 -0.01977 -0.06270 12 O -0.59759 -0.23236 -0.08924 13 O 1.16874 -0.70648 0.10149 14 O -0.00149 0.01013 -0.32662 15 O -0.00169 0.00072 0.45693 16 O -0.45141 -0.00012 -0.65815 17 O 0.45111 -0.00176 -0.65784 18 O 0.01864 0.05194 -0.02065 19 O -0.05774 0.01463 0.37183 20 O -0.03927 -0.00662 -0.02582 21 O 0.03999 0.00387 -0.02130 22 O -0.32389 0.11870 -0.20386 23 O -0.11656 0.20639 -2.41420 24 O -0.06991 0.00118 -0.03185 25 O 0.06000 0.02351 -0.09233 26 O -0.57074 0.25740 0.00687 27 O 1.73319 0.02256 0.21671 28 O -1.70353 -0.11230 -0.10908 29 O -0.00005 -0.00674 -0.33118 30 O -0.00758 -0.00467 0.49843 31 O -0.45044 0.00245 -0.65894 32 O 0.45308 0.00447 -0.66066 33 O -0.03280 -0.00494 -0.03512 34 O -0.06854 0.01733 0.33835 35 O -0.02801 0.01095 -0.03041 36 O 0.03212 -0.00070 -0.03469 37 O -0.10560 0.11314 -0.08133 38 O 0.06051 -0.02516 -2.07043 39 O -0.03806 -0.00949 -0.02502 40 O 0.03462 -0.01107 -0.04687 41 O 0.07605 -0.06127 -0.28431 42 O 0.85791 0.89308 0.23996 43 O -0.80142 0.67794 -0.13600 44 O 0.00258 -0.00156 1.42317 45 O -0.00015 -0.00195 1.41313 46 O 0.00174 0.00316 1.41471 47 Ru -0.00192 0.00012 1.62305 48 Ru -0.00648 0.01737 -2.36346 49 Ru -0.00886 -0.01436 0.34316 50 Ru 0.01725 0.00629 -0.35525 51 Ru -0.00273 0.02192 0.11230 52 Ru 0.14887 0.25423 0.45806 53 Ru -0.83417 -0.29374 0.88216 54 Ru 1.19613 -0.23067 -0.24136 55 Ru -0.00226 -0.00058 1.62975 56 Ru 0.00241 -0.00381 -2.37292 57 Ru 0.00715 -0.01117 0.31214 58 Ru 0.01349 -0.03022 -0.35852 59 Ru -0.00839 -0.01663 0.11241 60 Ru 0.08010 -0.20020 0.69664 61 Ru 0.28754 -0.00432 0.55192 62 Ru -0.00155 0.00041 1.62973 63 Ru -0.00648 -0.01380 -2.37608 64 Ru 0.02843 0.02689 0.35023 65 Ru 0.00873 0.02236 -0.35922 66 Ru 0.07279 -0.00404 0.05496 67 Ru 0.01708 -0.05955 0.45060 68 Ru 0.37903 0.37091 0.51399 69 O -0.00152 0.07627 -0.20568 70 O 0.16156 0.11772 1.31902 71 O 0.77199 -0.97277 0.29688 72 O -1.73851 -0.51347 -1.41428 73 Ti 0.21686 -0.62423 1.75274 74 Ti -0.01207 1.36069 0.76507 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O TiO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192213 -0.001071 20.168591 ( 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 0.063529 0.030755 23.374142 ( 0.0000, 0.0000, 0.0000) 9 O 3.183296 0.029143 22.710339 ( 0.0000, 0.0000, 0.0000) 10 O 1.243382 1.554389 21.387306 ( 0.0000, 0.0000, 0.0000) 11 O 5.148032 1.554061 21.420894 ( 0.0000, 0.0000, 0.0000) 12 O 0.124785 0.005888 25.781366 ( 0.0000, 0.0000, 0.0000) 13 O 4.478132 1.544937 24.593855 ( 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 3.192459 3.109737 20.171642 ( 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 0.063835 3.076038 23.374770 ( 0.0000, 0.0000, 0.0000) 23 O 3.180607 3.079511 22.682818 ( 0.0000, 0.0000, 0.0000) 24 O 1.235124 4.663088 21.408558 ( 0.0000, 0.0000, 0.0000) 25 O 5.145367 4.650992 21.430871 ( 0.0000, 0.0000, 0.0000) 26 O 0.126623 3.102901 25.785694 ( 0.0000, 0.0000, 0.0000) 27 O 4.475741 4.641039 24.595240 ( 0.0000, 0.0000, 0.0000) 28 O 1.974038 4.681342 24.612981 ( 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 3.203696 6.217378 20.181511 ( 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 0.010790 6.219602 23.363838 ( 0.0000, 0.0000, 0.0000) 38 O 3.193489 6.216669 22.680990 ( 0.0000, 0.0000, 0.0000) 39 O 1.235657 7.771948 21.408636 ( 0.0000, 0.0000, 0.0000) 40 O 5.144911 7.784276 21.431498 ( 0.0000, 0.0000, 0.0000) 41 O 0.004224 6.216032 25.810137 ( 0.0000, 0.0000, 0.0000) 42 O 4.462433 7.806455 24.597377 ( 0.0000, 0.0000, 0.0000) 43 O 1.987582 7.761284 24.615368 ( 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 -0.000216 0.005282 21.425308 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184477 1.557871 21.439148 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.231052 0.013833 24.773283 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.047941 1.551757 24.733759 ( 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 -0.000219 3.103572 21.425197 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185684 4.665194 21.458937 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.032965 4.672936 24.685448 ( 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 -0.010624 6.217505 21.416501 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184750 7.766167 21.455501 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.034308 7.766256 24.684534 ( 0.0000, 0.0000, 0.0000) 69 O 3.253449 6.210908 26.527335 ( 0.0000, 0.0000, 0.0000) 70 O 2.899802 2.825133 26.413617 ( 0.0000, 0.0000, 0.0000) 71 O 2.908034 0.271935 26.399301 ( 0.0000, 0.0000, 0.0000) 72 O 1.973538 1.575611 24.594336 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.209218 6.208921 24.854787 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.242002 3.111515 24.771272 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:36:50 -1.56 +inf -537.988466 4 1 iter: 2 04:37:50 -1.93 -2.29 -562.979657 2 1 iter: 3 04:38:51 -2.19 -1.43 -537.773409 4 1 iter: 4 04:39:51 -2.83 -2.50 -537.658033 4 1 iter: 5 04:40:51 -3.11 -2.58 -537.781403 3 1 iter: 6 04:41:51 -3.57 -2.46 -537.642185 3 1 iter: 7 04:42:51 -3.60 -2.69 -537.589664 2 1 iter: 8 04:43:51 -3.69 -3.03 -537.580067 3 1 iter: 9 04:44:51 -3.91 -3.12 -537.584145 3 1 iter: 10 04:45:51 -4.01 -3.11 -537.579407 3 1 iter: 11 04:46:51 -4.09 -3.08 -537.575076 3 1 iter: 12 04:47:51 -4.25 -3.30 -537.606305 3 1 iter: 13 04:48:51 -4.45 -2.92 -537.573153 3 1 iter: 14 04:49:51 -4.91 -3.32 -537.573841 2 1 iter: 15 04:50:51 -5.14 -3.65 -537.572526 2 1 iter: 16 04:51:51 -4.87 -3.41 -537.573473 2 1 iter: 17 04:52:51 -5.13 -3.81 -537.573432 2 1 iter: 18 04:53:50 -5.33 -3.86 -537.574954 2 1 iter: 19 04:54:44 -5.89 -3.89 -537.574686 2 1 iter: 20 04:55:44 -6.25 -3.84 -537.573970 2 1 iter: 21 04:56:44 -6.28 -3.90 -537.574563 2 1 iter: 22 04:57:45 -6.26 -4.02 -537.574563 2 1 iter: 23 04:58:45 -6.37 -4.05 -537.573599 2 1 iter: 24 04:59:45 -6.82 -4.25 -537.573846 2 1 iter: 25 05:00:45 -6.95 -4.35 -537.573764 2 1 iter: 26 05:01:45 -6.71 -4.40 -537.573292 2 1 iter: 27 05:02:45 -6.90 -4.10 -537.573571 2 1 iter: 28 05:03:45 -7.03 -4.33 -537.573707 2 1 iter: 29 05:04:45 -7.09 -4.60 -537.573776 2 1 iter: 30 05:05:45 -7.29 -4.76 -537.573933 2 1 iter: 31 05:06:45 -7.64 -5.06 -537.573959 2 1 Converged after 31 iterations. Dipole moment: (-80.328272, -60.519162, -0.698902) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +436.901145 Potential: -600.170823 External: +0.000000 XC: -398.420183 Entropy (-ST): -1.834453 Local: +25.033128 -------------------------- Free energy: -538.491186 Extrapolated: -537.573959 Dipole-layer corrected work functions: 5.684196, 7.804605 eV Fermi level: -6.74440 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.82314 0.45818 0 340 -6.80625 0.43325 0 341 -6.72279 0.29745 0 342 -6.69064 0.24583 1 339 -6.80697 0.43434 1 340 -6.76115 0.36119 1 341 -6.74318 0.33129 1 342 -6.72964 0.30877 No gap Forces in eV/Ang: 0 O -0.00208 -0.00340 -0.31355 1 O 0.00474 0.00380 0.43848 2 O -0.45029 -0.00267 -0.65784 3 O 0.45295 -0.00334 -0.65892 4 O 0.01107 -0.03542 -0.17114 5 O -0.04938 -0.02501 0.42184 6 O -0.02536 -0.00736 -0.03863 7 O 0.02131 -0.00416 -0.06133 8 O -0.25891 -0.21225 -0.20368 9 O 0.02572 -0.16437 -0.31591 10 O -0.04271 0.00237 -0.02908 11 O 0.00089 -0.01584 -0.04316 12 O -0.52728 -0.18417 0.04350 13 O 0.57730 -0.46316 0.11021 14 O -0.00136 0.01027 -0.32834 15 O -0.00122 0.00151 0.47030 16 O -0.45071 -0.00026 -0.65529 17 O 0.45034 -0.00143 -0.65538 18 O 0.01942 0.06239 -0.01816 19 O -0.05343 0.00901 0.38462 20 O -0.03973 -0.00558 -0.03131 21 O 0.04126 0.00371 -0.02755 22 O -0.27687 0.12182 -0.14941 23 O -0.07568 0.21925 -1.56617 24 O -0.07454 0.00094 -0.01248 25 O 0.09560 0.01758 -0.07081 26 O -0.51119 0.18523 0.07251 27 O 1.01513 -0.02758 0.23085 28 O -0.97660 -0.12719 -0.10296 29 O -0.00014 -0.00702 -0.33194 30 O -0.00702 -0.00496 0.50986 31 O -0.45054 0.00305 -0.65717 32 O 0.45274 0.00458 -0.65892 33 O -0.02652 -0.02210 0.00447 34 O -0.06193 0.01997 0.35046 35 O -0.02717 0.00907 -0.04070 36 O 0.03156 -0.00184 -0.04524 37 O -0.07735 0.11804 -0.04497 38 O 0.04636 -0.02969 -1.49928 39 O -0.04577 -0.00675 -0.01432 40 O 0.05940 -0.00982 -0.04118 41 O 0.06860 -0.02606 -0.14613 42 O 0.40900 0.69279 0.25756 43 O -0.41470 0.46994 -0.12702 44 O 0.00275 -0.00089 1.42989 45 O 0.00009 -0.00285 1.41662 46 O 0.00233 0.00359 1.41619 47 Ru -0.00173 -0.00022 1.62793 48 Ru -0.00653 0.02081 -2.37074 49 Ru -0.00997 -0.01642 0.37501 50 Ru 0.01778 0.00681 -0.35198 51 Ru -0.02796 -0.00550 0.02599 52 Ru 0.10735 -0.06420 0.08985 53 Ru -0.38936 -0.25507 0.23354 54 Ru 0.64344 -0.13836 -0.30984 55 Ru -0.00211 -0.00101 1.63477 56 Ru 0.00152 -0.00221 -2.37620 57 Ru 0.00482 -0.01660 0.33626 58 Ru 0.01260 -0.02931 -0.35575 59 Ru -0.02517 -0.00342 0.03882 60 Ru 0.05819 -0.10528 0.19627 61 Ru 0.20959 -0.02693 0.37370 62 Ru -0.00164 0.00118 1.63434 63 Ru -0.00669 -0.01906 -2.37984 64 Ru 0.02676 0.03227 0.38454 65 Ru 0.00913 0.02101 -0.35713 66 Ru 0.03976 0.00533 0.03432 67 Ru 0.02615 0.10615 0.15102 68 Ru 0.19180 0.28849 0.30605 69 O -0.02122 0.06670 0.18744 70 O 0.30125 0.21717 0.52768 71 O 0.58425 -0.78306 0.66839 72 O -0.87164 -0.31474 -1.15334 73 Ti 0.22287 -0.27444 1.14062 74 Ti -0.09141 0.62992 1.02265 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ti Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192454 -0.001970 20.164353 ( 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 0.057135 0.025615 23.369129 ( 0.0000, 0.0000, 0.0000) 9 O 3.183973 0.025102 22.702203 ( 0.0000, 0.0000, 0.0000) 10 O 1.242309 1.554452 21.386535 ( 0.0000, 0.0000, 0.0000) 11 O 5.147999 1.553671 21.419811 ( 0.0000, 0.0000, 0.0000) 12 O 0.111929 0.001345 25.782118 ( 0.0000, 0.0000, 0.0000) 13 O 4.493351 1.533241 24.596490 ( 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 3.192925 3.111216 20.171199 ( 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 0.057062 3.078965 23.371050 ( 0.0000, 0.0000, 0.0000) 23 O 3.178694 3.084764 22.643211 ( 0.0000, 0.0000, 0.0000) 24 O 1.233339 4.663111 21.408214 ( 0.0000, 0.0000, 0.0000) 25 O 5.147590 4.651428 21.429118 ( 0.0000, 0.0000, 0.0000) 26 O 0.114178 3.107522 25.787294 ( 0.0000, 0.0000, 0.0000) 27 O 4.501788 4.640486 24.600769 ( 0.0000, 0.0000, 0.0000) 28 O 1.948900 4.678311 24.610488 ( 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 3.203043 6.216883 20.181531 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.008864 6.222434 23.362674 ( 0.0000, 0.0000, 0.0000) 38 O 3.194637 6.215964 22.643610 ( 0.0000, 0.0000, 0.0000) 39 O 1.234572 7.771780 21.408268 ( 0.0000, 0.0000, 0.0000) 40 O 5.146286 7.784037 21.430493 ( 0.0000, 0.0000, 0.0000) 41 O 0.005893 6.215326 25.806311 ( 0.0000, 0.0000, 0.0000) 42 O 4.473282 7.823586 24.603541 ( 0.0000, 0.0000, 0.0000) 43 O 1.976734 7.773065 24.612289 ( 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 -0.000834 0.005211 21.426126 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187154 1.557032 21.442131 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220686 0.007603 24.780350 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.064668 1.548220 24.726449 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000787 3.103460 21.426296 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187135 4.662448 21.464777 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.038187 4.672337 24.694845 ( 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 -0.009593 6.217613 21.417373 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185360 7.768355 21.459804 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.039344 7.773388 24.692367 ( 0.0000, 0.0000, 0.0000) 69 O 3.252982 6.212536 26.530976 ( 0.0000, 0.0000, 0.0000) 70 O 2.906748 2.830143 26.428086 ( 0.0000, 0.0000, 0.0000) 71 O 2.922524 0.252652 26.414574 ( 0.0000, 0.0000, 0.0000) 72 O 1.950617 1.567588 24.565977 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.214572 6.201533 24.883620 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.239976 3.128311 24.795330 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:09:10 -1.49 +inf -538.379366 4 1 iter: 2 05:10:10 -1.97 -2.27 -553.995001 4 1 iter: 3 05:11:11 -2.21 -1.51 -538.764243 3 1 iter: 4 05:12:11 -2.80 -2.21 -538.063933 4 1 iter: 5 05:13:11 -3.26 -2.48 -537.984099 3 1 iter: 6 05:14:11 -3.44 -2.70 -537.989748 3 1 iter: 7 05:15:09 -3.61 -2.64 -537.951095 3 1 iter: 8 05:16:04 -3.51 -2.85 -537.943079 3 1 iter: 9 05:17:04 -3.80 -2.68 -537.912426 3 1 iter: 10 05:18:04 -4.10 -3.11 -537.916079 3 1 iter: 11 05:19:05 -3.95 -3.08 -537.906627 3 1 iter: 12 05:20:06 -3.99 -3.14 -537.905571 3 1 iter: 13 05:21:06 -4.39 -3.31 -537.908359 2 1 iter: 14 05:22:07 -4.88 -3.61 -537.905439 2 1 iter: 15 05:23:07 -5.27 -3.25 -537.905430 2 1 iter: 16 05:24:07 -5.25 -3.64 -537.907000 3 1 iter: 17 05:25:08 -5.42 -3.61 -537.907074 3 1 iter: 18 05:26:08 -5.47 -3.74 -537.906765 2 1 iter: 19 05:27:09 -5.42 -3.92 -537.909594 2 1 iter: 20 05:28:10 -6.05 -3.66 -537.907444 2 1 iter: 21 05:29:10 -6.17 -3.95 -537.907773 2 1 iter: 22 05:30:04 -6.28 -3.97 -537.908801 2 1 iter: 23 05:31:03 -6.36 -3.84 -537.908305 2 1 iter: 24 05:32:03 -6.37 -3.85 -537.907281 2 1 iter: 25 05:33:03 -6.48 -4.34 -537.907069 2 1 iter: 26 05:34:03 -6.36 -4.48 -537.906406 2 1 iter: 27 05:35:03 -7.17 -4.31 -537.906747 2 1 iter: 28 05:36:03 -7.39 -4.60 -537.906644 2 1 iter: 29 05:37:03 -7.54 -4.56 -537.906848 2 1 Converged after 29 iterations. Dipole moment: (-80.439053, -59.456104, -0.684484) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +438.526006 Potential: -601.436668 External: +0.000000 XC: -399.076592 Entropy (-ST): -1.830710 Local: +24.995761 -------------------------- Free energy: -538.822203 Extrapolated: -537.906848 Dipole-layer corrected work functions: 5.685030, 7.761696 eV Fermi level: -6.72336 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.80736 0.46564 0 340 -6.77575 0.41870 0 341 -6.68920 0.27693 0 342 -6.67463 0.25368 1 339 -6.77803 0.42224 1 340 -6.73631 0.35488 1 341 -6.71959 0.32705 1 342 -6.70477 0.30243 Gap: 0.014 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 -0.00202 -0.00258 -0.31317 1 O 0.00455 0.00444 0.44563 2 O -0.45206 -0.00327 -0.65908 3 O 0.45439 -0.00398 -0.66012 4 O 0.02767 -0.02416 -0.15783 5 O -0.04488 -0.02061 0.43152 6 O -0.02330 -0.00526 -0.04658 7 O 0.02022 -0.00178 -0.06947 8 O -0.18135 -0.19753 -0.15308 9 O 0.02361 -0.11551 -0.01357 10 O -0.02882 -0.00726 -0.00719 11 O 0.02405 -0.01714 -0.03457 12 O -0.43729 -0.07114 0.15630 13 O 0.07168 -0.26015 0.08760 14 O -0.00136 0.01045 -0.32906 15 O -0.00084 0.00265 0.48234 16 O -0.45144 -0.00022 -0.65461 17 O 0.45119 -0.00087 -0.65515 18 O 0.02230 0.06190 -0.03841 19 O -0.04859 0.00157 0.38745 20 O -0.04364 -0.00335 -0.03527 21 O 0.04578 0.00419 -0.03246 22 O -0.21537 0.10699 -0.09100 23 O -0.02474 0.23475 -0.77007 24 O -0.08254 0.00376 -0.00444 25 O 0.12613 0.01704 -0.05886 26 O -0.48693 0.07845 0.08931 27 O 0.28825 -0.02513 0.18959 28 O -0.15701 -0.05262 -0.08096 29 O -0.00026 -0.00777 -0.33155 30 O -0.00612 -0.00548 0.51971 31 O -0.45223 0.00366 -0.65821 32 O 0.45386 0.00466 -0.66002 33 O -0.01912 -0.03403 -0.01544 34 O -0.05445 0.02341 0.35727 35 O -0.02623 0.00481 -0.05091 36 O 0.03093 -0.00495 -0.05599 37 O -0.05151 0.11596 -0.00239 38 O 0.03959 -0.03061 -0.80884 39 O -0.04051 -0.00069 -0.01543 40 O 0.06570 -0.00830 -0.04650 41 O 0.05951 0.02147 -0.03653 42 O -0.00150 0.35867 0.25242 43 O -0.00070 0.20342 -0.13785 44 O 0.00302 -0.00045 1.43799 45 O 0.00005 -0.00446 1.41677 46 O 0.00291 0.00506 1.41477 47 Ru -0.00165 -0.00044 1.62946 48 Ru -0.00612 0.02834 -2.38472 49 Ru -0.01130 -0.02001 0.37032 50 Ru 0.01888 0.00846 -0.35400 51 Ru -0.03203 -0.02508 -0.05957 52 Ru 0.05042 -0.27642 -0.22216 53 Ru -0.07353 -0.00987 0.17683 54 Ru -0.02398 -0.04169 -0.26871 55 Ru -0.00194 -0.00169 1.63602 56 Ru 0.00066 -0.00107 -2.38242 57 Ru 0.00255 -0.02617 0.34243 58 Ru 0.01210 -0.02668 -0.35589 59 Ru -0.02833 -0.00156 -0.02173 60 Ru 0.03081 -0.03024 -0.29201 61 Ru 0.05654 -0.05572 0.19547 62 Ru -0.00172 0.00207 1.63510 63 Ru -0.00690 -0.02846 -2.39154 64 Ru 0.02389 0.04326 0.40541 65 Ru 0.00992 0.01666 -0.35919 66 Ru 0.01327 0.01817 0.02661 67 Ru 0.02812 0.24284 -0.16872 68 Ru 0.00235 0.17461 0.11449 69 O -0.02009 0.05021 0.61245 70 O 0.37297 0.33641 0.31263 71 O 0.46377 -0.67256 0.48648 72 O 0.03285 -0.20352 -0.91031 73 Ti 0.21122 -0.00759 0.37256 74 Ti -0.10857 0.01996 0.81429 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ti Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193182 -0.003019 20.158507 ( 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 0.049666 0.018531 23.363040 ( 0.0000, 0.0000, 0.0000) 9 O 3.184923 0.020384 22.697363 ( 0.0000, 0.0000, 0.0000) 10 O 1.241070 1.554319 21.385911 ( 0.0000, 0.0000, 0.0000) 11 O 5.148475 1.553074 21.418434 ( 0.0000, 0.0000, 0.0000) 12 O 0.095422 -0.002600 25.785748 ( 0.0000, 0.0000, 0.0000) 13 O 4.503924 1.520926 24.599758 ( 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 3.193665 3.113333 20.170083 ( 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 0.048688 3.082841 23.367007 ( 0.0000, 0.0000, 0.0000) 23 O 3.177094 3.092701 22.604039 ( 0.0000, 0.0000, 0.0000) 24 O 1.230578 4.663211 21.407891 ( 0.0000, 0.0000, 0.0000) 25 O 5.151489 4.652050 21.426850 ( 0.0000, 0.0000, 0.0000) 26 O 0.096732 3.111747 25.789949 ( 0.0000, 0.0000, 0.0000) 27 O 4.522902 4.639784 24.607773 ( 0.0000, 0.0000, 0.0000) 28 O 1.931265 4.675696 24.607399 ( 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 3.202269 6.215903 20.181061 ( 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 0.006668 6.226471 23.361964 ( 0.0000, 0.0000, 0.0000) 38 O 3.196147 6.214927 22.605388 ( 0.0000, 0.0000, 0.0000) 39 O 1.233135 7.771676 21.407701 ( 0.0000, 0.0000, 0.0000) 40 O 5.148401 7.783726 21.428914 ( 0.0000, 0.0000, 0.0000) 41 O 0.008096 6.215394 25.803249 ( 0.0000, 0.0000, 0.0000) 42 O 4.479665 7.840641 24.612308 ( 0.0000, 0.0000, 0.0000) 43 O 1.970482 7.783985 24.607582 ( 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 -0.001801 0.004669 21.425367 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189718 1.551090 21.439403 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212781 0.004329 24.789724 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.073592 1.545308 24.716910 ( 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 -0.001670 3.103332 21.426518 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188603 4.660168 21.462143 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.042196 4.670815 24.704371 ( 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 -0.008700 6.218062 21.418468 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186279 7.774593 21.458750 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.042317 7.781078 24.699346 ( 0.0000, 0.0000, 0.0000) 69 O 3.252349 6.214507 26.545898 ( 0.0000, 0.0000, 0.0000) 70 O 2.918350 2.840096 26.444544 ( 0.0000, 0.0000, 0.0000) 71 O 2.940764 0.227256 26.432073 ( 0.0000, 0.0000, 0.0000) 72 O 1.938066 1.558460 24.530527 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.222026 6.196855 24.907711 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.236711 3.138821 24.824983 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:39:28 -1.53 +inf -538.778111 4 1 iter: 2 05:40:28 -1.90 -2.20 -553.792285 35 1 iter: 3 05:41:28 -2.08 -1.52 -541.790434 3 1 iter: 4 05:42:28 -2.57 -1.89 -538.389678 4 1 iter: 5 05:43:29 -3.32 -2.32 -538.152582 3 1 iter: 6 05:44:29 -3.69 -2.80 -538.144552 3 1 iter: 7 05:45:29 -3.82 -2.79 -538.179424 3 1 iter: 8 05:46:28 -3.79 -2.66 -538.117224 3 1 iter: 9 05:47:22 -3.93 -2.73 -538.093245 3 1 iter: 10 05:48:21 -4.14 -3.02 -538.095527 3 1 iter: 11 05:49:21 -3.87 -3.16 -538.087779 2 1 iter: 12 05:50:21 -3.80 -3.10 -538.085457 3 1 iter: 13 05:51:21 -4.21 -3.14 -538.088373 3 1 iter: 14 05:52:21 -4.46 -3.47 -538.088689 2 1 iter: 15 05:53:21 -4.81 -3.05 -538.084768 3 1 iter: 16 05:54:21 -5.09 -3.37 -538.085733 3 1 iter: 17 05:55:21 -5.26 -3.38 -538.085242 2 1 iter: 18 05:56:21 -5.13 -3.47 -538.085704 2 1 iter: 19 05:57:21 -4.90 -3.64 -538.093381 2 1 iter: 20 05:58:21 -5.46 -3.48 -538.086123 2 1 iter: 21 05:59:21 -5.61 -3.69 -538.088830 2 1 iter: 22 06:00:21 -5.98 -3.79 -538.088284 2 1 iter: 23 06:01:21 -6.02 -4.01 -538.088872 2 1 iter: 24 06:02:21 -6.15 -3.90 -538.088348 2 1 iter: 25 06:03:21 -6.33 -4.05 -538.087826 2 1 iter: 26 06:04:21 -6.37 -4.30 -538.087455 2 1 iter: 27 06:05:21 -6.58 -4.50 -538.087107 2 1 iter: 28 06:06:21 -6.85 -4.30 -538.088229 2 1 iter: 29 06:07:21 -7.03 -4.17 -538.087350 2 1 iter: 30 06:08:21 -7.73 -4.70 -538.087522 2 1 Converged after 30 iterations. Dipole moment: (-79.624234, -58.412282, -0.674823) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +440.158080 Potential: -602.644649 External: +0.000000 XC: -399.625394 Entropy (-ST): -1.825401 Local: +24.937142 -------------------------- Free energy: -539.000223 Extrapolated: -538.087522 Dipole-layer corrected work functions: 5.684752, 7.732106 eV Fermi level: -6.70843 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.80120 0.47775 0 340 -6.74528 0.39407 0 341 -6.66647 0.26441 0 342 -6.66265 0.25834 1 339 -6.75021 0.40198 1 340 -6.71965 0.35201 1 341 -6.70386 0.32571 1 342 -6.68278 0.29081 Gap: 0.015 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 -0.00183 -0.00129 -0.31235 1 O 0.00404 0.00569 0.45105 2 O -0.45269 -0.00387 -0.65968 3 O 0.45453 -0.00459 -0.66065 4 O 0.04151 -0.01720 -0.16042 5 O -0.04159 -0.01614 0.42781 6 O -0.02056 -0.00127 -0.04912 7 O 0.01816 0.00225 -0.07089 8 O -0.15079 -0.20614 -0.09713 9 O 0.04497 -0.09212 0.16298 10 O -0.01486 -0.02151 -0.00123 11 O 0.03013 -0.02327 -0.03852 12 O -0.22062 0.06800 0.21678 13 O -0.26817 -0.06815 0.08021 14 O -0.00130 0.01046 -0.32896 15 O -0.00084 0.00333 0.48978 16 O -0.45095 -0.00022 -0.65281 17 O 0.45095 -0.00038 -0.65374 18 O 0.02715 0.04828 -0.08555 19 O -0.04432 -0.00685 0.37945 20 O -0.04807 -0.00027 -0.03410 21 O 0.05043 0.00510 -0.03212 22 O -0.19742 0.11150 -0.04092 23 O 0.01801 0.15953 -0.14799 24 O -0.07718 0.00914 -0.00779 25 O 0.12057 0.02546 -0.05434 26 O -0.30348 -0.04292 0.09305 27 O -0.33508 0.05356 0.18765 28 O 0.48461 0.02419 -0.10042 29 O -0.00040 -0.00870 -0.33015 30 O -0.00506 -0.00587 0.52342 31 O -0.45274 0.00424 -0.65860 32 O 0.45382 0.00478 -0.66040 33 O -0.00991 -0.03794 -0.09141 34 O -0.04735 0.02701 0.35896 35 O -0.02361 -0.00221 -0.05584 36 O 0.02830 -0.01012 -0.06106 37 O -0.03480 0.10653 0.04065 38 O 0.02588 -0.00619 -0.25721 39 O -0.01492 0.00787 -0.02934 40 O 0.04326 -0.00740 -0.06398 41 O 0.05134 0.05516 0.01572 42 O -0.28863 0.09091 0.23496 43 O 0.24379 -0.01334 -0.09326 44 O 0.00305 -0.00005 1.44969 45 O -0.00030 -0.00664 1.41752 46 O 0.00327 0.00728 1.41498 47 Ru -0.00161 -0.00022 1.63133 48 Ru -0.00494 0.03844 -2.39163 49 Ru -0.01143 -0.02454 0.31204 50 Ru 0.02004 0.01200 -0.36041 51 Ru -0.01779 -0.03291 -0.10385 52 Ru -0.00617 -0.32828 -0.32860 53 Ru 0.17426 0.16943 0.09172 54 Ru -0.49544 0.00260 -0.18552 55 Ru -0.00175 -0.00288 1.63684 56 Ru 0.00009 -0.00077 -2.37856 57 Ru 0.00155 -0.03844 0.31991 58 Ru 0.01160 -0.02233 -0.35570 59 Ru -0.01523 -0.00633 -0.04711 60 Ru 0.00937 0.04167 -0.57931 61 Ru -0.07388 -0.06476 0.05479 62 Ru -0.00167 0.00304 1.63533 63 Ru -0.00674 -0.03986 -2.39675 64 Ru 0.02018 0.05818 0.39963 65 Ru 0.01061 0.00861 -0.36343 66 Ru -0.00183 0.02878 0.04050 67 Ru 0.02746 0.29061 -0.33725 68 Ru -0.12815 0.08926 -0.02863 69 O -0.02979 0.04575 0.64529 70 O 0.35780 0.37141 0.21938 71 O 0.38442 -0.51134 0.34102 72 O 0.59059 -0.07469 -0.57051 73 Ti 0.17484 0.16334 0.10031 74 Ti -0.10336 -0.37799 0.59834 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ti Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194479 -0.004147 20.151095 ( 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 0.041189 0.009421 23.356820 ( 0.0000, 0.0000, 0.0000) 9 O 3.186621 0.015125 22.696351 ( 0.0000, 0.0000, 0.0000) 10 O 1.239874 1.553785 21.385330 ( 0.0000, 0.0000, 0.0000) 11 O 5.149292 1.552171 21.416626 ( 0.0000, 0.0000, 0.0000) 12 O 0.079939 -0.003955 25.792107 ( 0.0000, 0.0000, 0.0000) 13 O 4.507725 1.510507 24.603640 ( 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 3.194723 3.115685 20.167498 ( 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 0.038723 3.087797 23.363259 ( 0.0000, 0.0000, 0.0000) 23 O 3.176237 3.101012 22.571643 ( 0.0000, 0.0000, 0.0000) 24 O 1.227188 4.663473 21.407429 ( 0.0000, 0.0000, 0.0000) 25 O 5.156381 4.653034 21.424127 ( 0.0000, 0.0000, 0.0000) 26 O 0.079069 3.113895 25.793438 ( 0.0000, 0.0000, 0.0000) 27 O 4.532657 4.640761 24.616443 ( 0.0000, 0.0000, 0.0000) 28 O 1.926635 4.674441 24.603108 ( 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 3.201531 6.214536 20.178613 ( 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 0.004365 6.231343 23.362212 ( 0.0000, 0.0000, 0.0000) 38 O 3.197712 6.214189 22.572227 ( 0.0000, 0.0000, 0.0000) 39 O 1.231937 7.771766 21.406653 ( 0.0000, 0.0000, 0.0000) 40 O 5.150564 7.783359 21.426489 ( 0.0000, 0.0000, 0.0000) 41 O 0.010658 6.216422 25.800948 ( 0.0000, 0.0000, 0.0000) 42 O 4.479703 7.854838 24.622957 ( 0.0000, 0.0000, 0.0000) 43 O 1.969627 7.791850 24.602645 ( 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 -0.002699 0.003741 21.423099 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191447 1.541710 21.432485 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209589 0.005199 24.799463 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.071685 1.542972 24.706954 ( 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 -0.002486 3.103063 21.426016 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189869 4.659211 21.450535 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.043710 4.668589 24.712544 ( 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 -0.008008 6.218920 21.420156 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187431 7.784023 21.452454 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.042413 7.788430 24.704204 ( 0.0000, 0.0000, 0.0000) 69 O 3.251327 6.216840 26.566861 ( 0.0000, 0.0000, 0.0000) 70 O 2.932873 2.853872 26.462546 ( 0.0000, 0.0000, 0.0000) 71 O 2.961581 0.199287 26.450133 ( 0.0000, 0.0000, 0.0000) 72 O 1.938150 1.550289 24.494475 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.230552 6.195786 24.929334 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.232660 3.140856 24.856673 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:10:46 -1.56 +inf -539.028000 4 1 iter: 2 06:11:44 -1.72 -2.17 -570.929101 36 1 iter: 3 06:12:39 -2.09 -1.34 -539.985418 3 1 iter: 4 06:13:39 -2.11 -2.07 -539.369612 4 1 iter: 5 06:14:39 -3.08 -2.02 -538.287060 3 1 iter: 6 06:15:39 -3.71 -2.69 -538.270329 3 1 iter: 7 06:16:39 -4.01 -2.84 -538.287168 3 1 iter: 8 06:17:39 -3.84 -2.73 -538.346318 3 1 iter: 9 06:18:39 -4.03 -2.59 -538.274677 2 1 iter: 10 06:19:39 -3.86 -2.75 -538.216205 3 1 iter: 11 06:20:39 -4.16 -3.09 -538.232270 3 1 iter: 12 06:21:39 -4.23 -3.00 -538.213944 2 1 iter: 13 06:22:39 -4.18 -3.36 -538.209201 3 1 iter: 14 06:23:39 -4.75 -3.07 -538.212998 3 1 iter: 15 06:24:39 -4.54 -3.37 -538.207284 3 1 iter: 16 06:25:39 -4.88 -3.26 -538.207525 2 1 iter: 17 06:26:39 -5.10 -3.37 -538.209758 2 1 iter: 18 06:27:39 -5.53 -3.89 -538.210237 2 1 iter: 19 06:28:39 -5.86 -3.94 -538.209356 2 1 iter: 20 06:29:39 -5.86 -3.89 -538.211506 2 1 iter: 21 06:30:39 -6.38 -3.93 -538.210265 2 1 iter: 22 06:31:39 -6.65 -4.12 -538.210320 2 1 iter: 23 06:32:39 -6.67 -4.17 -538.210385 2 1 iter: 24 06:33:39 -6.48 -4.35 -538.210531 2 1 iter: 25 06:34:39 -6.54 -4.47 -538.209801 2 1 iter: 26 06:35:39 -7.05 -4.30 -538.210524 2 1 iter: 27 06:36:34 -7.29 -4.56 -538.210008 2 1 iter: 28 06:37:32 -7.37 -4.42 -538.210225 2 1 iter: 29 06:38:32 -7.44 -4.71 -538.209996 2 1 Converged after 29 iterations. Dipole moment: (-77.856242, -57.458666, -0.672328) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +440.630115 Potential: -602.952324 External: +0.000000 XC: -399.882214 Entropy (-ST): -1.815987 Local: +24.902422 -------------------------- Free energy: -539.117989 Extrapolated: -538.209996 Dipole-layer corrected work functions: 5.685504, 7.725290 eV Fermi level: -6.70540 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.80746 0.49007 0 340 -6.72327 0.36305 0 341 -6.66558 0.26783 0 342 -6.65782 0.25550 1 339 -6.73689 0.38539 1 340 -6.71549 0.35013 1 341 -6.70261 0.32870 1 342 -6.67942 0.29028 Gap: 0.013 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 -0.00159 -0.00010 -0.31191 1 O 0.00307 0.00687 0.45242 2 O -0.45374 -0.00421 -0.66150 3 O 0.45490 -0.00486 -0.66240 4 O 0.03178 -0.01178 -0.19507 5 O -0.03923 -0.01153 0.40967 6 O -0.01681 0.00406 -0.05036 7 O 0.01485 0.00727 -0.06932 8 O -0.10655 -0.16657 0.01154 9 O 0.07406 -0.08148 0.21840 10 O 0.00159 -0.03673 -0.00551 11 O 0.02406 -0.03108 -0.04585 12 O -0.11330 0.14538 0.22690 13 O -0.42563 0.08265 0.05843 14 O -0.00124 0.01037 -0.32910 15 O -0.00131 0.00363 0.49040 16 O -0.45112 -0.00036 -0.65230 17 O 0.45142 -0.00016 -0.65348 18 O 0.03018 0.00504 -0.13631 19 O -0.04040 -0.01571 0.36231 20 O -0.05114 0.00264 -0.03261 21 O 0.05326 0.00590 -0.03101 22 O -0.15781 0.11129 0.04070 23 O 0.11599 0.04423 0.12103 24 O -0.04888 0.01381 -0.01598 25 O 0.07084 0.03247 -0.05914 26 O -0.21020 -0.11066 0.09256 27 O -0.61749 0.09397 0.18622 28 O 0.74498 0.07888 -0.01915 29 O -0.00050 -0.00966 -0.32831 30 O -0.00403 -0.00606 0.51875 31 O -0.45368 0.00465 -0.66022 32 O 0.45429 0.00487 -0.66199 33 O 0.00137 -0.01796 -0.18012 34 O -0.04188 0.02998 0.35777 35 O -0.01912 -0.01037 -0.05928 36 O 0.02338 -0.01609 -0.06384 37 O -0.02997 0.08374 0.08856 38 O 0.02067 0.02901 0.09585 39 O 0.02193 0.01926 -0.04647 40 O 0.00238 -0.00837 -0.08626 41 O 0.04561 0.07251 -0.00382 42 O -0.38109 -0.13652 0.27025 43 O 0.33374 -0.18952 -0.01993 44 O 0.00281 0.00037 1.45601 45 O -0.00072 -0.00841 1.41287 46 O 0.00327 0.00913 1.41054 47 Ru -0.00156 0.00036 1.63327 48 Ru -0.00325 0.04863 -2.40430 49 Ru -0.00916 -0.02782 0.20175 50 Ru 0.01997 0.01813 -0.37286 51 Ru 0.00350 -0.03620 -0.11210 52 Ru -0.04591 -0.22447 -0.25166 53 Ru 0.23093 0.24922 0.08294 54 Ru -0.54874 0.01562 -0.11088 55 Ru -0.00158 -0.00403 1.63741 56 Ru -0.00006 -0.00076 -2.38070 57 Ru 0.00275 -0.05068 0.26790 58 Ru 0.01057 -0.01603 -0.35736 59 Ru 0.00272 -0.00380 -0.04262 60 Ru -0.00378 0.08382 -0.59401 61 Ru -0.09437 -0.05837 -0.04036 62 Ru -0.00149 0.00362 1.63529 63 Ru -0.00609 -0.05087 -2.40772 64 Ru 0.01660 0.07120 0.35785 65 Ru 0.01065 -0.00362 -0.37184 66 Ru -0.00390 0.03224 0.06536 67 Ru 0.02451 0.21595 -0.32938 68 Ru -0.14937 0.04574 -0.10148 69 O -0.05201 0.05107 0.44526 70 O 0.25896 0.27836 0.43040 71 O 0.28025 -0.38077 0.20997 72 O 0.64292 -0.04314 -0.27731 73 Ti 0.13946 0.21224 0.10095 74 Ti -0.03435 -0.47564 0.18036 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195919 -0.005278 20.141732 ( 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 0.032580 -0.000434 23.352236 ( 0.0000, 0.0000, 0.0000) 9 O 3.189298 0.009450 22.698181 ( 0.0000, 0.0000, 0.0000) 10 O 1.238935 1.552744 21.384671 ( 0.0000, 0.0000, 0.0000) 11 O 5.150235 1.550917 21.414370 ( 0.0000, 0.0000, 0.0000) 12 O 0.065342 -0.002914 25.800487 ( 0.0000, 0.0000, 0.0000) 13 O 4.505420 1.503095 24.607649 ( 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 3.196061 3.117482 20.163122 ( 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 0.028145 3.093593 23.361009 ( 0.0000, 0.0000, 0.0000) 23 O 3.177659 3.108050 22.545059 ( 0.0000, 0.0000, 0.0000) 24 O 1.223802 4.663911 21.406735 ( 0.0000, 0.0000, 0.0000) 25 O 5.161167 4.654369 21.420900 ( 0.0000, 0.0000, 0.0000) 26 O 0.061270 3.114070 25.797638 ( 0.0000, 0.0000, 0.0000) 27 O 4.532670 4.643095 24.626479 ( 0.0000, 0.0000, 0.0000) 28 O 1.932530 4.674672 24.599747 ( 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 3.200970 6.213285 20.173497 ( 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 0.001937 6.236539 23.363858 ( 0.0000, 0.0000, 0.0000) 38 O 3.199346 6.214170 22.545665 ( 0.0000, 0.0000, 0.0000) 39 O 1.231434 7.772169 21.405004 ( 0.0000, 0.0000, 0.0000) 40 O 5.152176 7.782918 21.423082 ( 0.0000, 0.0000, 0.0000) 41 O 0.013476 6.218311 25.798495 ( 0.0000, 0.0000, 0.0000) 42 O 4.474965 7.864389 24.636114 ( 0.0000, 0.0000, 0.0000) 43 O 1.973112 7.795465 24.598574 ( 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 -0.003270 0.002469 21.419750 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192187 1.531793 21.424322 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209423 0.009450 24.809652 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.063818 1.541051 24.697285 ( 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 -0.003027 3.102792 21.425175 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190885 4.659592 21.433497 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.043955 4.665969 24.718848 ( 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 -0.007410 6.220092 21.422686 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188731 7.794263 21.443310 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.040792 7.795365 24.707010 ( 0.0000, 0.0000, 0.0000) 69 O 3.249604 6.219617 26.588917 ( 0.0000, 0.0000, 0.0000) 70 O 2.948085 2.868669 26.486452 ( 0.0000, 0.0000, 0.0000) 71 O 2.982981 0.170407 26.467680 ( 0.0000, 0.0000, 0.0000) 72 O 1.945165 1.542431 24.460779 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.239619 6.197375 24.950838 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.229266 3.137057 24.883716 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:40:56 -1.58 +inf -538.890689 4 1 iter: 2 06:41:56 -1.97 -2.24 -540.928418 37 1 iter: 3 06:42:56 -2.24 -1.99 -543.402334 36 1 iter: 4 06:43:56 -2.90 -1.72 -538.379911 3 1 iter: 5 06:44:56 -3.26 -2.65 -538.368860 3 1 iter: 6 06:45:56 -3.82 -2.81 -538.382620 2 1 iter: 7 06:46:56 -3.98 -2.75 -538.378689 3 1 iter: 8 06:47:56 -4.21 -2.76 -538.343715 3 1 iter: 9 06:48:56 -4.23 -2.94 -538.319812 3 1 iter: 10 06:49:56 -4.62 -3.03 -538.329097 3 1 iter: 11 06:50:56 -4.52 -3.12 -538.315850 3 1 iter: 12 06:51:56 -4.40 -3.32 -538.313277 2 1 iter: 13 06:52:56 -4.64 -3.18 -538.324061 2 1 iter: 14 06:53:56 -4.79 -3.32 -538.313407 3 1 iter: 15 06:54:56 -5.20 -3.56 -538.314182 2 1 iter: 16 06:55:56 -5.51 -3.67 -538.315242 2 1 iter: 17 06:56:50 -5.86 -3.88 -538.315435 2 1 iter: 18 06:57:49 -6.04 -3.92 -538.314728 2 1 iter: 19 06:58:49 -6.02 -3.85 -538.317182 2 1 iter: 20 06:59:49 -6.28 -3.89 -538.314715 2 1 iter: 21 07:00:49 -6.23 -3.97 -538.315920 2 1 iter: 22 07:01:49 -6.23 -4.21 -538.316182 2 1 iter: 23 07:02:49 -6.45 -4.26 -538.316411 2 1 iter: 24 07:03:49 -6.77 -4.16 -538.315910 2 1 iter: 25 07:04:49 -7.01 -4.40 -538.316681 2 1 iter: 26 07:05:49 -7.06 -4.14 -538.315290 2 1 iter: 27 07:06:49 -7.03 -4.38 -538.316098 2 1 iter: 28 07:07:49 -7.14 -4.45 -538.316202 2 1 iter: 29 07:08:49 -7.41 -4.40 -538.316117 2 1 Converged after 29 iterations. Dipole moment: (-75.503575, -56.514395, -0.679269) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +439.544771 Potential: -602.056601 External: +0.000000 XC: -399.790929 Entropy (-ST): -1.800309 Local: +24.886795 -------------------------- Free energy: -539.216272 Extrapolated: -538.316117 Dipole-layer corrected work functions: 5.683893, 7.744736 eV Fermi level: -6.71431 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.81691 0.49075 0 340 -6.71651 0.33700 0 341 -6.67683 0.27159 0 342 -6.66805 0.25756 1 339 -6.74404 0.38251 1 340 -6.72282 0.34750 1 341 -6.71551 0.33532 1 342 -6.69412 0.29979 No gap Forces in eV/Ang: 0 O -0.00148 0.00074 -0.31153 1 O 0.00191 0.00688 0.44747 2 O -0.45315 -0.00466 -0.66134 3 O 0.45356 -0.00517 -0.66225 4 O 0.00976 0.00755 -0.24992 5 O -0.03618 -0.00774 0.38115 6 O -0.01135 0.01003 -0.05099 7 O 0.00971 0.01265 -0.06576 8 O -0.06204 -0.12818 0.04119 9 O 0.10233 -0.07136 0.16975 10 O 0.01385 -0.04744 -0.00793 11 O 0.01163 -0.03754 -0.04724 12 O -0.01168 0.18368 0.14517 13 O -0.47913 0.17486 0.04840 14 O -0.00114 0.00990 -0.32868 15 O -0.00214 0.00408 0.48459 16 O -0.44998 -0.00021 -0.64994 17 O 0.45054 0.00015 -0.65133 18 O 0.02436 -0.05672 -0.16644 19 O -0.03543 -0.02421 0.34144 20 O -0.05162 0.00483 -0.03091 21 O 0.05333 0.00635 -0.02901 22 O -0.08490 0.10239 0.11493 23 O 0.09202 -0.08424 0.21400 24 O -0.00388 0.01750 -0.02140 25 O 0.01511 0.03451 -0.08176 26 O -0.07311 -0.14652 0.00721 27 O -0.66529 0.09781 0.17611 28 O 0.63889 0.08529 0.05314 29 O -0.00061 -0.01026 -0.32575 30 O -0.00339 -0.00602 0.50673 31 O -0.45295 0.00490 -0.65986 32 O 0.45316 0.00490 -0.66156 33 O 0.00654 0.02412 -0.26543 34 O -0.03653 0.03257 0.35800 35 O -0.01248 -0.01840 -0.06155 36 O 0.01583 -0.02212 -0.06496 37 O -0.02659 0.05507 0.10982 38 O 0.01385 0.07330 0.28255 39 O 0.05487 0.02964 -0.05695 40 O -0.03474 -0.00798 -0.10560 41 O 0.04507 0.07096 -0.05481 42 O -0.32389 -0.29245 0.19387 43 O 0.27721 -0.20530 0.03326 44 O 0.00235 0.00011 1.47113 45 O -0.00086 -0.00910 1.41907 46 O 0.00299 0.01056 1.41720 47 Ru -0.00141 0.00044 1.63362 48 Ru -0.00166 0.05664 -2.40327 49 Ru -0.00539 -0.02967 0.06756 50 Ru 0.01854 0.02602 -0.38215 51 Ru 0.01956 -0.03474 -0.08845 52 Ru -0.05722 -0.07878 -0.09955 53 Ru 0.15884 0.19768 0.13243 54 Ru -0.37036 0.00623 -0.00213 55 Ru -0.00141 -0.00481 1.63629 56 Ru -0.00008 -0.00029 -2.37117 57 Ru 0.00563 -0.06396 0.20287 58 Ru 0.00882 -0.00728 -0.35414 59 Ru 0.01182 0.00072 -0.01985 60 Ru -0.00871 0.10877 -0.42861 61 Ru -0.03424 -0.03922 -0.06723 62 Ru -0.00122 0.00431 1.63375 63 Ru -0.00510 -0.05963 -2.40578 64 Ru 0.01405 0.08337 0.29305 65 Ru 0.01014 -0.01969 -0.37653 66 Ru -0.00437 0.03170 0.08798 67 Ru 0.02151 0.07754 -0.20382 68 Ru -0.09537 0.03467 -0.06586 69 O -0.04340 0.06415 0.30427 70 O 0.25229 0.26659 0.51082 71 O 0.17960 -0.28686 0.07325 72 O 0.52810 0.06121 0.02417 73 Ti 0.10399 0.20211 0.08091 74 Ti -0.07455 -0.46559 -0.14064 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197194 -0.006037 20.129229 ( 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 0.024168 -0.010975 23.348668 ( 0.0000, 0.0000, 0.0000) 9 O 3.193387 0.003343 22.701739 ( 0.0000, 0.0000, 0.0000) 10 O 1.238351 1.551056 21.383947 ( 0.0000, 0.0000, 0.0000) 11 O 5.151163 1.549200 21.411648 ( 0.0000, 0.0000, 0.0000) 12 O 0.052593 0.000848 25.809420 ( 0.0000, 0.0000, 0.0000) 13 O 4.496341 1.499341 24.611940 ( 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 3.197566 3.117849 20.156607 ( 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 0.017886 3.100242 23.361086 ( 0.0000, 0.0000, 0.0000) 23 O 3.179818 3.112357 22.524217 ( 0.0000, 0.0000, 0.0000) 24 O 1.221006 4.664583 21.405768 ( 0.0000, 0.0000, 0.0000) 25 O 5.165351 4.656079 21.416604 ( 0.0000, 0.0000, 0.0000) 26 O 0.045072 3.111953 25.800779 ( 0.0000, 0.0000, 0.0000) 27 O 4.523336 4.646570 24.638018 ( 0.0000, 0.0000, 0.0000) 28 O 1.945540 4.676055 24.597909 ( 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 3.200574 6.212825 20.164475 ( 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 -0.000631 6.241844 23.367005 ( 0.0000, 0.0000, 0.0000) 38 O 3.200980 6.215519 22.526490 ( 0.0000, 0.0000, 0.0000) 39 O 1.231973 7.773027 21.402633 ( 0.0000, 0.0000, 0.0000) 40 O 5.152904 7.782408 21.418351 ( 0.0000, 0.0000, 0.0000) 41 O 0.016690 6.220994 25.795072 ( 0.0000, 0.0000, 0.0000) 42 O 4.466736 7.867969 24.650061 ( 0.0000, 0.0000, 0.0000) 43 O 1.979557 7.796061 24.595650 ( 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 -0.003411 0.000838 21.415668 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192025 1.522726 21.416656 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210761 0.015550 24.821389 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.053020 1.539287 24.689300 ( 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 -0.003308 3.102589 21.424319 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191668 4.661621 21.413371 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.044248 4.663181 24.723586 ( 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 -0.006930 6.221600 21.426392 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190198 7.803613 21.433169 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.038476 7.802152 24.709103 ( 0.0000, 0.0000, 0.0000) 69 O 3.247553 6.223161 26.612556 ( 0.0000, 0.0000, 0.0000) 70 O 2.965690 2.886065 26.515797 ( 0.0000, 0.0000, 0.0000) 71 O 3.004348 0.140587 26.483625 ( 0.0000, 0.0000, 0.0000) 72 O 1.958024 1.537031 24.432546 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.249106 6.201508 24.971271 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.224595 3.127239 24.904281 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:11:14 -1.52 +inf -543.900374 4 1 iter: 2 07:12:14 +0.11 -1.74 -941.308901 37 1 iter: 3 07:13:14 -1.05 -0.86 -576.788428 37 1 iter: 4 07:14:14 -1.17 -1.38 -539.618472 36 1 iter: 5 07:15:13 -1.53 -2.12 -538.636238 3 1 iter: 6 07:16:12 -1.86 -2.43 -538.464499 3 1 iter: 7 07:17:06 -2.11 -2.76 -538.474263 3 1 iter: 8 07:18:06 -2.70 -2.61 -538.464331 3 1 iter: 9 07:19:06 -2.92 -2.75 -538.718699 3 1 iter: 10 07:20:05 -3.11 -2.39 -538.463589 3 1 iter: 11 07:21:06 -3.20 -2.78 -538.438112 3 1 iter: 12 07:22:06 -3.52 -2.89 -538.436625 3 1 iter: 13 07:23:06 -3.63 -2.91 -538.405135 3 1 iter: 14 07:24:06 -4.00 -3.11 -538.425431 3 1 iter: 15 07:25:06 -4.24 -3.05 -538.418054 3 1 iter: 16 07:26:06 -4.29 -3.15 -538.406736 3 1 iter: 17 07:27:06 -4.48 -3.54 -538.404166 2 1 iter: 18 07:28:06 -4.75 -3.35 -538.408477 2 1 iter: 19 07:29:06 -4.93 -3.64 -538.405004 2 1 iter: 20 07:30:06 -5.23 -3.65 -538.406561 3 1 iter: 21 07:31:06 -5.38 -3.74 -538.405226 3 1 iter: 22 07:32:05 -5.72 -3.74 -538.406168 2 1 iter: 23 07:33:05 -5.66 -3.92 -538.405989 2 1 iter: 24 07:34:05 -5.62 -3.90 -538.409799 2 1 iter: 25 07:35:00 -5.95 -3.78 -538.407632 2 1 iter: 26 07:35:57 -6.25 -4.36 -538.408205 2 1 iter: 27 07:36:57 -6.65 -4.22 -538.407975 2 1 iter: 28 07:37:56 -6.74 -4.21 -538.408184 2 1 iter: 29 07:38:56 -6.75 -4.28 -538.407619 2 1 iter: 30 07:39:56 -6.85 -4.66 -538.407770 2 1 iter: 31 07:40:56 -6.90 -4.58 -538.407383 2 1 iter: 32 07:41:56 -7.41 -4.77 -538.407549 2 1 Converged after 32 iterations. Dipole moment: (-72.973573, -55.437592, -0.691297) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +437.331264 Potential: -600.327283 External: +0.000000 XC: -399.395759 Entropy (-ST): -1.784336 Local: +24.876398 -------------------------- Free energy: -539.299717 Extrapolated: -538.407549 Dipole-layer corrected work functions: 5.684958, 7.782293 eV Fermi level: -6.73363 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.83459 0.48863 0 340 -6.72588 0.32043 0 341 -6.69776 0.27419 0 342 -6.69230 0.26542 1 339 -6.76647 0.38758 1 340 -6.74434 0.35117 1 341 -6.73654 0.33820 1 342 -6.71561 0.30339 No gap Forces in eV/Ang: 0 O -0.00132 0.00153 -0.30948 1 O 0.00085 0.00622 0.43655 2 O -0.45330 -0.00491 -0.66278 3 O 0.45297 -0.00526 -0.66368 4 O 0.00370 0.04766 -0.17315 5 O -0.03150 -0.00465 0.34585 6 O -0.00395 0.01728 -0.05880 7 O 0.00255 0.01919 -0.06835 8 O -0.04587 -0.08001 0.06766 9 O 0.11405 -0.06290 0.05353 10 O 0.01624 -0.04974 -0.00332 11 O 0.00256 -0.03936 -0.04704 12 O 0.05415 0.19785 0.07751 13 O -0.40014 0.22956 0.04135 14 O -0.00099 0.00906 -0.32618 15 O -0.00309 0.00488 0.47355 16 O -0.44994 -0.00018 -0.64951 17 O 0.45073 0.00021 -0.65104 18 O 0.00775 -0.10301 -0.15911 19 O -0.02876 -0.03272 0.32156 20 O -0.04956 0.00519 -0.03503 21 O 0.05072 0.00514 -0.03204 22 O -0.09704 0.12794 0.15704 23 O 0.14303 -0.12452 0.22188 24 O 0.03381 0.02280 -0.03116 25 O -0.03030 0.04578 -0.11468 26 O -0.01755 -0.15996 -0.07179 27 O -0.46399 0.08302 0.15473 28 O 0.31577 0.06582 0.11068 29 O -0.00051 -0.01083 -0.32095 30 O -0.00301 -0.00638 0.48883 31 O -0.45289 0.00508 -0.66132 32 O 0.45276 0.00499 -0.66285 33 O -0.01056 0.08070 -0.27387 34 O -0.03006 0.03525 0.36029 35 O -0.00280 -0.02570 -0.07090 36 O 0.00496 -0.02778 -0.07272 37 O -0.02163 0.01250 0.10690 38 O 0.01886 0.10311 0.22015 39 O 0.07584 0.03404 -0.06389 40 O -0.05056 -0.01338 -0.12219 41 O 0.04983 0.06078 -0.12589 42 O -0.14100 -0.32874 0.08983 43 O 0.12426 -0.12520 0.08281 44 O 0.00183 0.00004 1.47582 45 O -0.00076 -0.00905 1.41606 46 O 0.00255 0.01096 1.41531 47 Ru -0.00125 0.00062 1.63672 48 Ru -0.00026 0.06438 -2.41520 49 Ru -0.00143 -0.02913 -0.09052 50 Ru 0.01625 0.03533 -0.39247 51 Ru 0.02571 -0.02859 -0.05137 52 Ru -0.04394 0.06022 0.05875 53 Ru 0.02746 0.03424 0.12312 54 Ru -0.10524 -0.01809 0.04663 55 Ru -0.00125 -0.00516 1.63788 56 Ru -0.00002 -0.00037 -2.37718 57 Ru 0.00953 -0.08055 0.12118 58 Ru 0.00682 0.00333 -0.35121 59 Ru 0.01397 0.00655 0.00771 60 Ru -0.00226 0.08395 -0.16863 61 Ru 0.01134 -0.01374 -0.10022 62 Ru -0.00091 0.00449 1.63497 63 Ru -0.00396 -0.06698 -2.41721 64 Ru 0.01216 0.09638 0.19342 65 Ru 0.00946 -0.03866 -0.38268 66 Ru -0.00255 0.02525 0.08518 67 Ru 0.01788 -0.06171 -0.04293 68 Ru -0.00242 0.04257 -0.02348 69 O -0.07423 0.10292 0.16600 70 O 0.22848 0.23361 0.28844 71 O 0.11929 -0.16902 0.02348 72 O 0.26636 0.06380 0.28775 73 Ti 0.03214 0.11897 0.06217 74 Ti -0.16864 -0.34159 -0.04450 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198413 -0.005502 20.115823 ( 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 0.015952 -0.021458 23.346912 ( 0.0000, 0.0000, 0.0000) 9 O 3.199145 -0.003133 22.705173 ( 0.0000, 0.0000, 0.0000) 10 O 1.238132 1.548644 21.383311 ( 0.0000, 0.0000, 0.0000) 11 O 5.151999 1.546953 21.408382 ( 0.0000, 0.0000, 0.0000) 12 O 0.042794 0.007970 25.818420 ( 0.0000, 0.0000, 0.0000) 13 O 4.481384 1.500664 24.616457 ( 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 3.198905 3.116014 20.148035 ( 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 0.006755 3.108734 23.364270 ( 0.0000, 0.0000, 0.0000) 23 O 3.184866 3.113842 22.510373 ( 0.0000, 0.0000, 0.0000) 24 O 1.219373 4.665640 21.404268 ( 0.0000, 0.0000, 0.0000) 25 O 5.168259 4.658535 21.410450 ( 0.0000, 0.0000, 0.0000) 26 O 0.030671 3.106995 25.801716 ( 0.0000, 0.0000, 0.0000) 27 O 4.507853 4.651061 24.650888 ( 0.0000, 0.0000, 0.0000) 28 O 1.960865 4.678357 24.598618 ( 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 3.199863 6.214302 20.151557 ( 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 -0.003242 6.246456 23.371704 ( 0.0000, 0.0000, 0.0000) 38 O 3.202827 6.218774 22.513074 ( 0.0000, 0.0000, 0.0000) 39 O 1.233959 7.774432 21.399319 ( 0.0000, 0.0000, 0.0000) 40 O 5.152574 7.781663 21.411804 ( 0.0000, 0.0000, 0.0000) 41 O 0.020492 6.224437 25.789297 ( 0.0000, 0.0000, 0.0000) 42 O 4.458041 7.864901 24.663242 ( 0.0000, 0.0000, 0.0000) 43 O 1.986613 7.794886 24.594887 ( 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 -0.003050 -0.001093 21.411321 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191178 1.516521 21.411751 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211709 0.020415 24.833807 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.042878 1.537264 24.683319 ( 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 -0.003305 3.102567 21.423851 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192369 4.664740 21.393988 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.044833 4.660622 24.725572 ( 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 -0.006557 6.223355 21.431153 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191803 7.809960 21.424284 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.036929 7.808952 24.710683 ( 0.0000, 0.0000, 0.0000) 69 O 3.244081 6.228503 26.636016 ( 0.0000, 0.0000, 0.0000) 70 O 2.985387 2.905663 26.544571 ( 0.0000, 0.0000, 0.0000) 71 O 3.025106 0.111999 26.497896 ( 0.0000, 0.0000, 0.0000) 72 O 1.973033 1.533334 24.414718 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.257517 6.206845 24.989761 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.216526 3.112833 24.923303 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:44:20 -1.54 +inf -541.306493 4 1 iter: 2 07:45:21 -0.86 -1.87 -770.268972 33 1 iter: 3 07:46:21 -1.33 -0.96 -557.189925 33 1 iter: 4 07:47:21 -1.36 -1.52 -538.967717 4 1 iter: 5 07:48:21 -2.00 -2.22 -538.791134 4 1 iter: 6 07:49:21 -2.62 -2.36 -538.583788 3 1 iter: 7 07:50:21 -2.61 -2.66 -538.631576 3 1 iter: 8 07:51:21 -3.29 -2.45 -538.517242 3 1 iter: 9 07:52:21 -3.05 -2.83 -538.598535 3 1 iter: 10 07:53:21 -3.38 -2.56 -538.475628 2 1 iter: 11 07:54:15 -3.68 -3.09 -538.487153 3 1 iter: 12 07:55:13 -4.03 -2.96 -538.485337 2 1 iter: 13 07:56:13 -4.03 -2.99 -538.464578 3 1 iter: 14 07:57:13 -4.24 -3.20 -538.458458 3 1 iter: 15 07:58:12 -4.45 -3.25 -538.462281 2 1 iter: 16 07:59:12 -4.60 -3.43 -538.458347 3 1 iter: 17 08:00:12 -4.82 -3.56 -538.457573 2 1 iter: 18 08:01:12 -5.02 -3.36 -538.458532 2 1 iter: 19 08:02:12 -5.43 -3.56 -538.457500 3 1 iter: 20 08:03:12 -5.63 -3.52 -538.457218 2 1 iter: 21 08:04:12 -5.77 -3.44 -538.459811 2 1 iter: 22 08:05:12 -5.80 -3.74 -538.457563 2 1 iter: 23 08:06:12 -6.19 -3.57 -538.457775 2 1 iter: 24 08:07:12 -6.27 -3.61 -538.458402 2 1 iter: 25 08:08:12 -6.55 -3.67 -538.458407 2 1 iter: 26 08:09:12 -6.01 -3.75 -538.458263 2 1 iter: 27 08:10:12 -5.71 -3.62 -538.460736 2 1 iter: 28 08:11:08 -5.88 -4.21 -538.459726 2 1 iter: 29 08:12:04 -6.00 -4.11 -538.460683 2 1 iter: 30 08:13:04 -5.94 -4.38 -538.459693 2 1 iter: 31 08:14:04 -5.86 -4.11 -538.460485 2 1 iter: 32 08:15:03 -6.04 -4.41 -538.460063 2 1 iter: 33 08:16:03 -6.22 -4.29 -538.460725 2 1 iter: 34 08:17:03 -6.53 -4.61 -538.460599 2 1 iter: 35 08:18:03 -6.94 -4.70 -538.460905 2 1 iter: 36 08:19:03 -7.28 -4.60 -538.460497 2 1 iter: 37 08:20:02 -7.39 -4.85 -538.460666 2 1 iter: 38 08:21:02 -7.88 -4.94 -538.460687 2 1 Converged after 38 iterations. Dipole moment: (-70.548172, -54.189959, -0.705990) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +435.155857 Potential: -598.648119 External: +0.000000 XC: -398.962785 Entropy (-ST): -1.769141 Local: +24.878931 -------------------------- Free energy: -539.345257 Extrapolated: -538.460687 Dipole-layer corrected work functions: 5.684279, 7.826194 eV Fermi level: -6.75524 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.85483 0.48684 0 340 -6.74576 0.31756 0 341 -6.72123 0.27719 0 342 -6.71719 0.27068 1 339 -6.79310 0.39569 1 340 -6.77010 0.35807 1 341 -6.75867 0.33906 1 342 -6.73641 0.30204 No gap Forces in eV/Ang: 0 O -0.00121 0.00222 -0.31139 1 O -0.00034 0.00467 0.41912 2 O -0.45309 -0.00539 -0.66231 3 O 0.45221 -0.00557 -0.66323 4 O -0.00240 0.05312 -0.00849 5 O -0.02471 -0.00191 0.30577 6 O 0.00617 0.02390 -0.07399 7 O -0.00713 0.02466 -0.07819 8 O -0.07524 -0.01232 0.07236 9 O 0.10816 -0.03100 -0.05160 10 O 0.00844 -0.02916 0.02506 11 O 0.00702 -0.02717 -0.03635 12 O 0.12445 0.16363 -0.00359 13 O -0.17028 0.22112 0.03683 14 O -0.00088 0.00795 -0.32599 15 O -0.00394 0.00530 0.45818 16 O -0.44948 -0.00011 -0.64741 17 O 0.45052 0.00021 -0.64904 18 O -0.01486 -0.09424 -0.10448 19 O -0.01917 -0.04097 0.30559 20 O -0.04703 0.00402 -0.04116 21 O 0.04734 0.00263 -0.03759 22 O 0.00425 0.09143 0.08179 23 O 0.11607 -0.11011 0.13483 24 O 0.06245 0.02241 -0.02720 25 O -0.06983 0.05630 -0.09239 26 O 0.12127 -0.14101 -0.16653 27 O -0.12712 0.00678 0.12190 28 O -0.06949 -0.00841 0.15440 29 O -0.00034 -0.01135 -0.31801 30 O -0.00275 -0.00621 0.46629 31 O -0.45243 0.00545 -0.66095 32 O 0.45205 0.00534 -0.66220 33 O -0.02157 0.09267 -0.12526 34 O -0.02222 0.03779 0.36574 35 O 0.00926 -0.02958 -0.08601 36 O -0.00862 -0.03020 -0.08669 37 O -0.01241 -0.06219 0.06447 38 O 0.01762 0.07533 0.16714 39 O 0.06844 0.02526 -0.05264 40 O -0.02776 -0.01457 -0.10717 41 O 0.04726 0.04026 -0.17415 42 O 0.07973 -0.26067 0.05630 43 O -0.04837 -0.03404 0.10220 44 O 0.00132 0.00013 1.48369 45 O -0.00033 -0.00995 1.41782 46 O 0.00199 0.01163 1.41834 47 Ru -0.00106 0.00061 1.63722 48 Ru 0.00054 0.07053 -2.42331 49 Ru 0.00360 -0.02397 -0.23644 50 Ru 0.01278 0.04521 -0.39919 51 Ru 0.01160 -0.02340 -0.01422 52 Ru 0.00381 0.12462 0.16117 53 Ru -0.05879 -0.17105 0.08159 54 Ru 0.05341 -0.04092 0.07581 55 Ru -0.00107 -0.00573 1.63684 56 Ru -0.00024 -0.00025 -2.38145 57 Ru 0.01344 -0.10065 0.03630 58 Ru 0.00489 0.01558 -0.34452 59 Ru -0.00265 0.01897 0.02523 60 Ru 0.01417 0.00193 0.14218 61 Ru -0.02022 0.00876 -0.08551 62 Ru -0.00059 0.00505 1.63354 63 Ru -0.00278 -0.07247 -2.42546 64 Ru 0.01031 0.11149 0.07072 65 Ru 0.00866 -0.05947 -0.38664 66 Ru 0.00091 0.01528 0.04783 67 Ru 0.01362 -0.11898 0.07793 68 Ru 0.06133 0.07056 0.04391 69 O -0.07424 0.14265 0.00143 70 O 0.21390 0.15273 0.17605 71 O 0.04422 -0.04005 0.08452 72 O -0.11815 0.08201 0.50246 73 Ti -0.04960 -0.02964 0.11798 74 Ti -0.12809 -0.02939 0.04839 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198578 -0.004418 20.113513 ( 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 0.013671 -0.023199 23.348287 ( 0.0000, 0.0000, 0.0000) 9 O 3.202022 -0.004540 22.705629 ( 0.0000, 0.0000, 0.0000) 10 O 1.238335 1.547683 21.383683 ( 0.0000, 0.0000, 0.0000) 11 O 5.152275 1.546098 21.407239 ( 0.0000, 0.0000, 0.0000) 12 O 0.044237 0.012507 25.820002 ( 0.0000, 0.0000, 0.0000) 13 O 4.474282 1.505758 24.617718 ( 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 3.113927 20.144659 ( 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 0.005312 3.111651 23.366604 ( 0.0000, 0.0000, 0.0000) 23 O 3.187992 3.111736 22.513574 ( 0.0000, 0.0000, 0.0000) 24 O 1.220293 4.666220 21.403551 ( 0.0000, 0.0000, 0.0000) 25 O 5.167407 4.659923 21.407871 ( 0.0000, 0.0000, 0.0000) 26 O 0.031179 3.103241 25.798942 ( 0.0000, 0.0000, 0.0000) 27 O 4.500407 4.652087 24.654948 ( 0.0000, 0.0000, 0.0000) 28 O 1.964816 4.678900 24.601605 ( 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 3.199423 6.216202 20.146966 ( 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 -0.003780 6.246017 23.373805 ( 0.0000, 0.0000, 0.0000) 38 O 3.203370 6.220746 22.516688 ( 0.0000, 0.0000, 0.0000) 39 O 1.235604 7.775145 21.397825 ( 0.0000, 0.0000, 0.0000) 40 O 5.151908 7.781294 21.408824 ( 0.0000, 0.0000, 0.0000) 41 O 0.021869 6.225835 25.785570 ( 0.0000, 0.0000, 0.0000) 42 O 4.456777 7.858385 24.666189 ( 0.0000, 0.0000, 0.0000) 43 O 1.988063 7.793021 24.596793 ( 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 -0.002728 -0.001852 21.410189 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190842 1.517561 21.413346 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211860 0.018911 24.836688 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.040450 1.536485 24.684103 ( 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 -0.003296 3.102899 21.424098 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192615 4.665622 21.392251 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.044160 4.660346 24.723651 ( 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 -0.006561 6.223937 21.432799 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192287 7.808925 21.423584 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.037239 7.810822 24.711021 ( 0.0000, 0.0000, 0.0000) 69 O 3.242183 6.231806 26.639990 ( 0.0000, 0.0000, 0.0000) 70 O 2.992119 2.911471 26.551651 ( 0.0000, 0.0000, 0.0000) 71 O 3.028477 0.107672 26.500890 ( 0.0000, 0.0000, 0.0000) 72 O 1.975796 1.534775 24.422483 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.257789 6.208023 24.992943 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.213017 3.108112 24.925663 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:23:26 -2.69 +inf -538.696910 3 1 iter: 2 08:24:26 -2.01 -2.35 -565.959547 3 1 iter: 3 08:25:25 -2.38 -1.37 -540.847817 3 1 iter: 4 08:26:25 -2.52 -1.96 -538.509327 3 1 iter: 5 08:27:25 -3.29 -3.04 -538.495588 3 1 iter: 6 08:28:25 -3.83 -3.11 -538.488693 3 1 iter: 7 08:29:24 -4.18 -3.35 -538.481632 3 1 iter: 8 08:30:24 -4.64 -3.28 -538.495498 3 1 iter: 9 08:31:20 -4.43 -3.21 -538.483638 3 1 iter: 10 08:32:12 -4.78 -3.61 -538.482797 2 1 iter: 11 08:33:09 -5.02 -3.70 -538.488261 2 1 iter: 12 08:34:09 -5.36 -3.36 -538.485559 2 1 iter: 13 08:35:08 -5.57 -3.53 -538.481737 3 1 iter: 14 08:36:08 -5.81 -3.73 -538.482626 2 1 iter: 15 08:37:08 -5.21 -3.76 -538.482106 2 1 iter: 16 08:38:07 -5.28 -3.88 -538.479952 2 1 iter: 17 08:39:07 -5.85 -4.09 -538.480578 2 1 iter: 18 08:40:07 -6.27 -4.30 -538.480274 2 1 iter: 19 08:41:06 -6.77 -4.19 -538.480429 2 1 iter: 20 08:42:06 -6.30 -4.32 -538.480933 2 1 iter: 21 08:43:06 -6.79 -4.44 -538.481234 2 1 iter: 22 08:44:06 -6.79 -4.30 -538.480423 2 1 iter: 23 08:45:06 -6.98 -4.36 -538.481255 2 1 iter: 24 08:46:05 -7.39 -4.39 -538.481101 2 1 iter: 25 08:47:06 -7.78 -4.54 -538.480934 2 1 Converged after 25 iterations. Dipole moment: (-70.389784, -54.110182, -0.710489) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +434.562663 Potential: -598.218078 External: +0.000000 XC: -398.825953 Entropy (-ST): -1.768856 Local: +24.884862 -------------------------- Free energy: -539.365362 Extrapolated: -538.480934 Dipole-layer corrected work functions: 5.684126, 7.839689 eV Fermi level: -6.76191 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.86084 0.48597 0 340 -6.75380 0.31983 0 341 -6.72821 0.27770 0 342 -6.72468 0.27200 1 339 -6.80007 0.39617 1 340 -6.77666 0.35788 1 341 -6.76613 0.34036 1 342 -6.74335 0.30249 No gap Forces in eV/Ang: 0 O -0.00125 0.00217 -0.31086 1 O -0.00061 0.00347 0.41403 2 O -0.45317 -0.00561 -0.66284 3 O 0.45235 -0.00573 -0.66374 4 O -0.00436 0.04250 0.05665 5 O -0.02161 -0.00166 0.29611 6 O 0.00953 0.02339 -0.08043 7 O -0.01039 0.02363 -0.08372 8 O -0.07598 0.00375 0.04726 9 O 0.08961 -0.01926 -0.04921 10 O -0.00192 -0.01152 0.04294 11 O 0.01310 -0.01204 -0.02335 12 O 0.10043 0.10709 0.01544 13 O -0.01674 0.13744 0.02965 14 O -0.00088 0.00753 -0.32396 15 O -0.00383 0.00559 0.45446 16 O -0.44959 0.00002 -0.64790 17 O 0.45072 0.00023 -0.64946 18 O -0.01554 -0.06159 -0.03189 19 O -0.01703 -0.04233 0.30831 20 O -0.04639 0.00326 -0.04240 21 O 0.04607 0.00196 -0.03965 22 O 0.01791 0.07410 0.03414 23 O 0.10114 -0.06316 0.05811 24 O 0.05486 0.01706 -0.01194 25 O -0.05455 0.04731 -0.05642 26 O 0.11836 -0.09656 -0.14007 27 O 0.05083 -0.03562 0.08247 28 O -0.22319 -0.02560 0.13992 29 O -0.00028 -0.01124 -0.31561 30 O -0.00267 -0.00611 0.46112 31 O -0.45256 0.00555 -0.66163 32 O 0.45227 0.00549 -0.66276 33 O -0.01354 0.05904 -0.04961 34 O -0.02012 0.03865 0.37248 35 O 0.01250 -0.02725 -0.09083 36 O -0.01235 -0.02763 -0.09163 37 O -0.00433 -0.06586 0.03092 38 O 0.01790 0.03150 0.08152 39 O 0.04013 0.01521 -0.03502 40 O -0.00567 -0.01271 -0.08188 41 O 0.04080 0.02564 -0.16899 42 O 0.14550 -0.15390 0.04365 43 O -0.10055 0.01069 0.08975 44 O 0.00122 -0.00020 1.48445 45 O -0.00009 -0.01055 1.41828 46 O 0.00179 0.01219 1.41898 47 Ru -0.00102 0.00029 1.63585 48 Ru 0.00037 0.07102 -2.42564 49 Ru 0.00508 -0.01937 -0.23949 50 Ru 0.01152 0.04807 -0.39497 51 Ru 0.00186 -0.01763 -0.00557 52 Ru 0.02784 0.07902 0.13268 53 Ru -0.06935 -0.17477 0.07133 54 Ru 0.05343 -0.03484 0.05220 55 Ru -0.00105 -0.00564 1.63498 56 Ru -0.00053 -0.00018 -2.38442 57 Ru 0.01359 -0.10710 0.01855 58 Ru 0.00502 0.01886 -0.33831 59 Ru -0.00747 0.02540 0.01445 60 Ru 0.01593 -0.02338 0.19216 61 Ru -0.04698 0.00768 -0.05452 62 Ru -0.00057 0.00526 1.63175 63 Ru -0.00254 -0.07259 -2.42804 64 Ru 0.00988 0.11584 0.03993 65 Ru 0.00831 -0.06522 -0.38315 66 Ru 0.00815 0.00742 0.01076 67 Ru 0.01366 -0.08343 0.07782 68 Ru 0.05612 0.07655 0.05995 69 O -0.07987 0.14107 0.02401 70 O 0.19500 0.13747 0.14390 71 O 0.03555 -0.01280 0.06712 72 O -0.22944 0.00543 0.47482 73 Ti -0.06445 -0.08655 0.12715 74 Ti -0.10261 0.08975 0.12391 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198633 -0.001686 20.112524 ( 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 0.008892 -0.025027 23.351841 ( 0.0000, 0.0000, 0.0000) 9 O 3.208427 -0.006688 22.705564 ( 0.0000, 0.0000, 0.0000) 10 O 1.238597 1.546109 21.385593 ( 0.0000, 0.0000, 0.0000) 11 O 5.153065 1.544688 21.405148 ( 0.0000, 0.0000, 0.0000) 12 O 0.049957 0.021876 25.822802 ( 0.0000, 0.0000, 0.0000) 13 O 4.463496 1.517230 24.620066 ( 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 3.198351 3.109320 20.139534 ( 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 0.004356 3.117534 23.370947 ( 0.0000, 0.0000, 0.0000) 23 O 3.195377 3.106774 22.522478 ( 0.0000, 0.0000, 0.0000) 24 O 1.223240 4.667477 21.402345 ( 0.0000, 0.0000, 0.0000) 25 O 5.164583 4.663098 21.403034 ( 0.0000, 0.0000, 0.0000) 26 O 0.036195 3.095172 25.791251 ( 0.0000, 0.0000, 0.0000) 27 O 4.490300 4.652308 24.662301 ( 0.0000, 0.0000, 0.0000) 28 O 1.965132 4.679099 24.609890 ( 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 3.198556 6.220345 20.139473 ( 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 -0.004447 6.243336 23.377541 ( 0.0000, 0.0000, 0.0000) 38 O 3.204543 6.224196 22.526552 ( 0.0000, 0.0000, 0.0000) 39 O 1.238958 7.776531 21.394879 ( 0.0000, 0.0000, 0.0000) 40 O 5.150812 7.780450 21.402563 ( 0.0000, 0.0000, 0.0000) 41 O 0.024776 6.228481 25.775894 ( 0.0000, 0.0000, 0.0000) 42 O 4.458574 7.844181 24.671002 ( 0.0000, 0.0000, 0.0000) 43 O 1.987817 7.789980 24.602240 ( 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 -0.002223 -0.003374 21.408428 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191068 1.521033 21.418941 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210948 0.012388 24.841822 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.037336 1.534742 24.687077 ( 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 -0.003458 3.104143 21.424682 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193290 4.666349 21.395023 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.041391 4.660216 24.718832 ( 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 -0.006364 6.224902 21.435115 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193310 7.805129 21.424489 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.038812 7.815070 24.712614 ( 0.0000, 0.0000, 0.0000) 69 O 3.237214 6.240277 26.645998 ( 0.0000, 0.0000, 0.0000) 70 O 3.006355 2.922979 26.564235 ( 0.0000, 0.0000, 0.0000) 71 O 3.032930 0.103021 26.505774 ( 0.0000, 0.0000, 0.0000) 72 O 1.974299 1.537050 24.448990 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.255853 6.207549 24.998952 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.205477 3.103270 24.930953 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:49:22 -2.09 +inf -538.718771 3 1 iter: 2 08:50:22 -2.14 -2.40 -554.737984 4 1 iter: 3 08:51:22 -2.36 -1.51 -538.711104 4 1 iter: 4 08:52:22 -3.03 -2.42 -538.575353 4 1 iter: 5 08:53:22 -3.56 -2.79 -538.518327 3 1 iter: 6 08:54:22 -4.03 -3.09 -538.518882 2 1 iter: 7 08:55:21 -4.34 -3.18 -538.517162 2 1 iter: 8 08:56:21 -4.15 -3.26 -538.510968 3 1 iter: 9 08:57:21 -4.43 -3.42 -538.513975 2 1 iter: 10 08:58:21 -4.70 -3.42 -538.508487 2 1 iter: 11 08:59:21 -4.77 -3.45 -538.519693 3 1 iter: 12 09:00:21 -5.08 -3.33 -538.511411 3 1 iter: 13 09:01:21 -5.42 -3.83 -538.512026 2 1 iter: 14 09:02:21 -5.59 -3.81 -538.509191 2 1 iter: 15 09:03:21 -5.97 -3.70 -538.511374 2 1 iter: 16 09:04:21 -6.25 -3.96 -538.510960 2 1 iter: 17 09:05:20 -6.52 -4.10 -538.510902 2 1 iter: 18 09:06:21 -6.60 -4.15 -538.509929 2 1 iter: 19 09:07:21 -6.75 -4.09 -538.510792 2 1 iter: 20 09:08:21 -6.79 -4.38 -538.510218 2 1 iter: 21 09:09:21 -6.99 -4.26 -538.510463 2 1 iter: 22 09:10:21 -6.90 -4.43 -538.510895 2 1 iter: 23 09:11:21 -6.98 -4.54 -538.510276 2 1 iter: 24 09:12:21 -7.16 -4.33 -538.510605 2 1 iter: 25 09:13:21 -7.38 -4.76 -538.510819 2 1 iter: 26 09:14:21 -7.71 -4.78 -538.510739 2 1 Converged after 26 iterations. Dipole moment: (-70.542015, -54.088255, -0.713959) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +434.137137 Potential: -597.950101 External: +0.000000 XC: -398.711896 Entropy (-ST): -1.771244 Local: +24.899743 -------------------------- Free energy: -539.396361 Extrapolated: -538.510739 Dipole-layer corrected work functions: 5.684721, 7.850813 eV Fermi level: -6.76777 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.86484 0.48350 0 340 -6.76307 0.32551 0 341 -6.73538 0.27983 0 342 -6.73182 0.27406 1 339 -6.80662 0.39729 1 340 -6.78237 0.35762 1 341 -6.77407 0.34384 1 342 -6.75005 0.30388 No gap Forces in eV/Ang: 0 O -0.00130 0.00238 -0.31324 1 O -0.00089 0.00153 0.40820 2 O -0.45255 -0.00554 -0.66306 3 O 0.45205 -0.00555 -0.66385 4 O -0.00584 0.01663 0.13608 5 O -0.01522 -0.00100 0.28234 6 O 0.01375 0.02047 -0.09285 7 O -0.01469 0.01986 -0.09552 8 O -0.05045 0.02064 -0.02398 9 O 0.03566 -0.00400 0.01239 10 O -0.01885 0.01931 0.07479 11 O 0.02636 0.02082 0.00619 12 O 0.03126 -0.04486 0.10222 13 O 0.16366 -0.08682 0.01847 14 O -0.00084 0.00674 -0.32378 15 O -0.00323 0.00579 0.45207 16 O -0.44892 0.00001 -0.64844 17 O 0.45020 -0.00000 -0.64978 18 O -0.01469 0.01962 0.12191 19 O -0.01427 -0.04261 0.31654 20 O -0.04507 0.00127 -0.04590 21 O 0.04336 0.00055 -0.04514 22 O 0.01561 0.05409 -0.04815 23 O 0.04595 0.06048 -0.05120 24 O 0.02454 0.00168 0.02337 25 O 0.00402 0.02114 0.01316 26 O 0.06458 0.01972 -0.07164 27 O 0.18587 -0.08889 0.07412 28 O -0.31226 -0.02123 0.08294 29 O -0.00024 -0.01085 -0.31478 30 O -0.00253 -0.00580 0.45633 31 O -0.45202 0.00549 -0.66214 32 O 0.45201 0.00555 -0.66305 33 O -0.00985 -0.03317 0.11018 34 O -0.01554 0.03998 0.38138 35 O 0.01618 -0.02030 -0.09941 36 O -0.01687 -0.02041 -0.10064 37 O 0.01220 -0.05126 -0.04418 38 O 0.02223 -0.04611 -0.04652 39 O -0.00995 -0.00050 0.00262 40 O 0.02270 -0.00840 -0.03463 41 O 0.02255 0.00543 -0.09050 42 O 0.16391 -0.02562 0.06112 43 O -0.10373 0.05259 0.05197 44 O 0.00105 0.00009 1.48298 45 O 0.00036 -0.01215 1.41743 46 O 0.00142 0.01253 1.41887 47 Ru -0.00097 0.00033 1.63556 48 Ru -0.00021 0.07156 -2.43152 49 Ru 0.00685 -0.00856 -0.20215 50 Ru 0.00990 0.05358 -0.38635 51 Ru -0.01218 0.00275 -0.00361 52 Ru 0.05821 -0.03366 0.02958 53 Ru -0.03769 -0.08308 0.02838 54 Ru -0.01234 -0.01230 -0.00781 55 Ru -0.00107 -0.00518 1.63417 56 Ru -0.00112 -0.00095 -2.39396 57 Ru 0.01221 -0.11590 0.00543 58 Ru 0.00598 0.02254 -0.32926 59 Ru -0.00618 0.03228 -0.02196 60 Ru 0.01439 -0.03343 0.15261 61 Ru -0.09506 0.00088 -0.01053 62 Ru -0.00064 0.00473 1.63124 63 Ru -0.00217 -0.07158 -2.43331 64 Ru 0.00919 0.12035 0.00523 65 Ru 0.00772 -0.07424 -0.37705 66 Ru 0.02103 -0.01033 -0.06234 67 Ru 0.01534 0.00021 0.02813 68 Ru 0.00644 0.07109 0.03985 69 O -0.06089 0.11127 0.07804 70 O 0.14045 0.09295 0.07477 71 O 0.04694 -0.01645 0.07561 72 O -0.29083 -0.10681 0.30688 73 Ti -0.07390 -0.14098 0.12054 74 Ti -0.02545 0.22977 0.21677 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198700 0.000218 20.112856 ( 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 0.004104 -0.026995 23.353071 ( 0.0000, 0.0000, 0.0000) 9 O 3.213400 -0.008835 22.705898 ( 0.0000, 0.0000, 0.0000) 10 O 1.238352 1.545292 21.387988 ( 0.0000, 0.0000, 0.0000) 11 O 5.154107 1.544003 21.403669 ( 0.0000, 0.0000, 0.0000) 12 O 0.052343 0.026996 25.827319 ( 0.0000, 0.0000, 0.0000) 13 O 4.458907 1.521950 24.622362 ( 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 3.197923 3.106903 20.137866 ( 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 0.002733 3.122943 23.372748 ( 0.0000, 0.0000, 0.0000) 23 O 3.200868 3.105436 22.523907 ( 0.0000, 0.0000, 0.0000) 24 O 1.225152 4.668344 21.401906 ( 0.0000, 0.0000, 0.0000) 25 O 5.163433 4.665608 21.399744 ( 0.0000, 0.0000, 0.0000) 26 O 0.038315 3.090539 25.785538 ( 0.0000, 0.0000, 0.0000) 27 O 4.486700 4.651270 24.669703 ( 0.0000, 0.0000, 0.0000) 28 O 1.960721 4.678970 24.616203 ( 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 3.197720 6.222250 20.135940 ( 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 -0.004958 6.241407 23.379322 ( 0.0000, 0.0000, 0.0000) 38 O 3.205877 6.225696 22.528836 ( 0.0000, 0.0000, 0.0000) 39 O 1.240923 7.777479 21.392855 ( 0.0000, 0.0000, 0.0000) 40 O 5.150590 7.779717 21.397548 ( 0.0000, 0.0000, 0.0000) 41 O 0.027335 6.230480 25.768011 ( 0.0000, 0.0000, 0.0000) 42 O 4.461907 7.835514 24.676704 ( 0.0000, 0.0000, 0.0000) 43 O 1.986330 7.789381 24.606133 ( 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 -0.002142 -0.004402 21.406877 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192263 1.521713 21.422244 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209572 0.007399 24.846762 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034707 1.533168 24.687746 ( 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 -0.003685 3.105445 21.424587 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194079 4.666416 21.397420 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.038268 4.659866 24.716339 ( 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 -0.005801 6.225459 21.435851 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194379 7.803690 21.424663 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.039799 7.819810 24.714633 ( 0.0000, 0.0000, 0.0000) 69 O 3.232928 6.247839 26.653474 ( 0.0000, 0.0000, 0.0000) 70 O 3.019560 2.933537 26.576434 ( 0.0000, 0.0000, 0.0000) 71 O 3.039113 0.096191 26.512392 ( 0.0000, 0.0000, 0.0000) 72 O 1.969073 1.535967 24.466962 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.254466 6.205071 25.007588 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.199842 3.103677 24.940790 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:16:34 -2.31 +inf -538.558236 3 1 iter: 2 09:17:34 -3.00 -2.87 -539.482647 3 1 iter: 3 09:18:34 -3.36 -2.13 -538.537166 3 1 iter: 4 09:19:33 -3.85 -2.96 -538.548712 3 1 iter: 5 09:20:33 -4.30 -3.11 -538.534966 3 1 iter: 6 09:21:32 -4.53 -3.39 -538.534268 3 1 iter: 7 09:22:32 -4.70 -3.44 -538.530030 2 1 iter: 8 09:23:31 -4.99 -3.48 -538.535219 2 1 iter: 9 09:24:31 -5.15 -3.42 -538.530615 2 1 iter: 10 09:25:31 -5.09 -3.69 -538.531723 2 1 iter: 11 09:26:31 -5.25 -3.88 -538.532088 2 1 iter: 12 09:27:30 -5.56 -3.87 -538.532659 2 1 iter: 13 09:28:30 -5.96 -3.98 -538.530274 2 1 iter: 14 09:29:30 -6.34 -3.84 -538.531562 2 1 iter: 15 09:30:30 -6.51 -4.22 -538.531757 2 1 iter: 16 09:31:29 -6.55 -4.26 -538.531311 2 1 iter: 17 09:32:29 -6.65 -4.26 -538.532090 2 1 iter: 18 09:33:28 -6.81 -4.19 -538.531918 2 1 iter: 19 09:34:28 -7.13 -4.41 -538.531417 2 1 iter: 20 09:35:27 -6.99 -4.51 -538.531796 2 1 iter: 21 09:36:26 -6.93 -4.58 -538.532106 2 1 iter: 22 09:37:26 -7.24 -4.39 -538.531657 2 1 iter: 23 09:38:25 -7.81 -4.86 -538.531778 2 1 Converged after 23 iterations. Dipole moment: (-70.325913, -53.661212, -0.714999) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +434.110289 Potential: -597.959200 External: +0.000000 XC: -398.709481 Entropy (-ST): -1.768894 Local: +24.911061 -------------------------- Free energy: -539.416225 Extrapolated: -538.531778 Dipole-layer corrected work functions: 5.684316, 7.853563 eV Fermi level: -6.76894 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.86539 0.48268 0 340 -6.76579 0.32809 0 341 -6.73869 0.28330 0 342 -6.73414 0.27591 1 339 -6.80981 0.40051 1 340 -6.78558 0.36100 1 341 -6.77631 0.34560 1 342 -6.75195 0.30509 No gap Forces in eV/Ang: 0 O -0.00135 0.00290 -0.31448 1 O -0.00100 0.00005 0.40704 2 O -0.45281 -0.00555 -0.66198 3 O 0.45247 -0.00546 -0.66267 4 O -0.00580 -0.00455 0.15071 5 O -0.01037 0.00158 0.26927 6 O 0.01504 0.01914 -0.09885 7 O -0.01614 0.01785 -0.10140 8 O -0.00889 0.03800 -0.06551 9 O 0.00987 0.00708 0.07190 10 O -0.02047 0.03311 0.09026 11 O 0.03288 0.04081 0.02191 12 O -0.00521 -0.10090 0.17099 13 O 0.16947 -0.14456 0.01075 14 O -0.00084 0.00627 -0.32365 15 O -0.00267 0.00554 0.45397 16 O -0.44908 0.00010 -0.64742 17 O 0.45043 -0.00002 -0.64862 18 O -0.01308 0.06026 0.18720 19 O -0.01208 -0.04211 0.31717 20 O -0.04564 0.00001 -0.04683 21 O 0.04304 -0.00061 -0.04769 22 O 0.01153 0.03871 -0.08728 23 O 0.00990 0.09079 -0.03919 24 O 0.00498 -0.00973 0.03953 25 O 0.03234 0.00131 0.04702 26 O 0.03810 0.07420 -0.01028 27 O 0.16746 -0.08992 0.10516 28 O -0.24170 -0.00267 0.07397 29 O -0.00039 -0.01040 -0.31436 30 O -0.00210 -0.00487 0.45560 31 O -0.45225 0.00540 -0.66122 32 O 0.45240 0.00548 -0.66197 33 O -0.00837 -0.08136 0.19594 34 O -0.01041 0.04037 0.37923 35 O 0.01719 -0.01650 -0.10287 36 O -0.01848 -0.01588 -0.10460 37 O 0.02021 -0.04784 -0.08689 38 O 0.02256 -0.06655 -0.05381 39 O -0.02661 -0.00976 0.02332 40 O 0.03184 -0.00977 -0.00935 41 O 0.01136 -0.00015 0.01172 42 O 0.05160 0.10462 0.06326 43 O -0.05873 0.04438 0.03052 44 O 0.00089 0.00012 1.48483 45 O 0.00062 -0.01340 1.41962 46 O 0.00118 0.01304 1.42157 47 Ru -0.00089 0.00019 1.63645 48 Ru -0.00045 0.07211 -2.42955 49 Ru 0.00735 -0.00085 -0.18385 50 Ru 0.00902 0.05644 -0.38329 51 Ru -0.01121 0.01678 0.00077 52 Ru 0.05683 -0.07828 -0.02236 53 Ru 0.00502 -0.01434 0.04597 54 Ru -0.08013 -0.03021 -0.03493 55 Ru -0.00104 -0.00501 1.63468 56 Ru -0.00153 -0.00113 -2.39444 57 Ru 0.01043 -0.11943 0.00447 58 Ru 0.00649 0.02473 -0.32626 59 Ru 0.00609 0.02729 -0.03954 60 Ru 0.01024 -0.02099 0.08793 61 Ru -0.11941 0.01392 0.00203 62 Ru -0.00066 0.00472 1.63207 63 Ru -0.00189 -0.07151 -2.43126 64 Ru 0.00786 0.12116 -0.01307 65 Ru 0.00731 -0.08011 -0.37663 66 Ru 0.02944 -0.01389 -0.09018 67 Ru 0.01265 0.03365 -0.00162 68 Ru -0.03710 0.06366 0.01234 69 O -0.04989 0.09134 0.09840 70 O 0.10099 0.10313 0.05281 71 O 0.08138 -0.04650 0.06229 72 O -0.17468 -0.14300 0.23769 73 Ti -0.09093 -0.12350 0.11283 74 Ti 0.03143 0.21833 0.19370 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198943 0.002754 20.113291 ( 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 -0.004438 -0.031148 23.352910 ( 0.0000, 0.0000, 0.0000) 9 O 3.221602 -0.013059 22.708034 ( 0.0000, 0.0000, 0.0000) 10 O 1.237591 1.544318 21.392831 ( 0.0000, 0.0000, 0.0000) 11 O 5.156326 1.543391 21.401356 ( 0.0000, 0.0000, 0.0000) 12 O 0.053048 0.033479 25.838562 ( 0.0000, 0.0000, 0.0000) 13 O 4.453033 1.525927 24.626741 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197337 3.104420 20.137246 ( 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 -0.001612 3.132812 23.373913 ( 0.0000, 0.0000, 0.0000) 23 O 3.209334 3.105626 22.520858 ( 0.0000, 0.0000, 0.0000) 24 O 1.227476 4.669537 21.401700 ( 0.0000, 0.0000, 0.0000) 25 O 5.163057 4.669573 21.394782 ( 0.0000, 0.0000, 0.0000) 26 O 0.038714 3.084768 25.777718 ( 0.0000, 0.0000, 0.0000) 27 O 4.482733 4.649124 24.685008 ( 0.0000, 0.0000, 0.0000) 28 O 1.952478 4.679037 24.626535 ( 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 3.196187 6.223656 20.132519 ( 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 -0.005897 6.238732 23.380927 ( 0.0000, 0.0000, 0.0000) 38 O 3.208541 6.227272 22.526955 ( 0.0000, 0.0000, 0.0000) 39 O 1.243558 7.778854 21.389850 ( 0.0000, 0.0000, 0.0000) 40 O 5.150874 7.778334 21.389143 ( 0.0000, 0.0000, 0.0000) 41 O 0.031888 6.233900 25.756530 ( 0.0000, 0.0000, 0.0000) 42 O 4.465548 7.826300 24.688633 ( 0.0000, 0.0000, 0.0000) 43 O 1.984249 7.789600 24.611734 ( 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 -0.002161 -0.005858 21.404007 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194866 1.520134 21.425695 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207556 0.000714 24.857493 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028335 1.529574 24.686549 ( 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 -0.003855 3.107677 21.423726 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195578 4.666593 21.398894 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.032064 4.659280 24.713732 ( 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 -0.004347 6.226357 21.436213 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196398 7.803538 21.423447 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.040354 7.829237 24.718300 ( 0.0000, 0.0000, 0.0000) 69 O 3.225466 6.261108 26.670090 ( 0.0000, 0.0000, 0.0000) 70 O 3.043800 2.954237 26.600600 ( 0.0000, 0.0000, 0.0000) 71 O 3.054106 0.079189 26.526392 ( 0.0000, 0.0000, 0.0000) 72 O 1.961169 1.531065 24.491566 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.252580 6.200223 25.026662 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.191258 3.106081 24.962413 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:40:37 -1.79 +inf -538.983789 3 1 iter: 2 09:41:36 -1.70 -2.24 -585.708503 36 1 iter: 3 09:42:36 -2.23 -1.27 -546.433745 4 1 iter: 4 09:43:35 -2.15 -1.68 -538.620639 4 1 iter: 5 09:44:35 -2.99 -2.76 -538.600509 3 1 iter: 6 09:45:34 -3.52 -2.84 -538.582945 3 1 iter: 7 09:46:33 -3.82 -3.08 -538.578629 3 1 iter: 8 09:47:33 -4.33 -2.93 -538.590044 3 1 iter: 9 09:48:32 -4.22 -3.03 -538.570836 3 1 iter: 10 09:49:31 -4.33 -3.30 -538.566574 3 1 iter: 11 09:50:31 -4.56 -3.39 -538.580449 3 1 iter: 12 09:51:31 -4.74 -3.08 -538.571387 3 1 iter: 13 09:52:30 -4.94 -3.33 -538.563418 3 1 iter: 14 09:53:29 -4.91 -3.43 -538.567692 3 1 iter: 15 09:54:29 -4.81 -3.53 -538.565637 2 1 iter: 16 09:55:28 -4.88 -3.73 -538.563805 2 1 iter: 17 09:56:28 -5.31 -3.70 -538.566085 2 1 iter: 18 09:57:27 -5.53 -3.76 -538.564321 2 1 iter: 19 09:58:27 -5.96 -3.77 -538.563801 2 1 iter: 20 09:59:26 -6.00 -3.80 -538.565219 2 1 iter: 21 10:00:25 -5.81 -3.98 -538.565221 2 1 iter: 22 10:01:25 -5.82 -4.24 -538.565221 2 1 iter: 23 10:02:24 -5.94 -4.35 -538.566894 2 1 iter: 24 10:03:24 -6.44 -3.91 -538.565477 2 1 iter: 25 10:04:24 -6.60 -4.39 -538.565487 2 1 iter: 26 10:05:24 -7.03 -4.36 -538.565815 2 1 iter: 27 10:06:23 -6.95 -4.31 -538.565619 2 1 iter: 28 10:07:23 -6.79 -4.44 -538.565361 2 1 iter: 29 10:08:22 -7.11 -4.83 -538.565335 2 1 iter: 30 10:09:22 -7.27 -4.93 -538.565149 2 1 iter: 31 10:10:22 -7.85 -4.84 -538.565290 2 1 Converged after 31 iterations. Dipole moment: (-69.408513, -52.386756, -0.716746) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +433.818368 Potential: -597.766040 External: +0.000000 XC: -398.674771 Entropy (-ST): -1.759684 Local: +24.936995 -------------------------- Free energy: -539.445131 Extrapolated: -538.565290 Dipole-layer corrected work functions: 5.684889, 7.859436 eV Fermi level: -6.77216 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.86753 0.48124 0 340 -6.77296 0.33466 0 341 -6.74635 0.29055 0 342 -6.73914 0.27879 1 339 -6.81931 0.41049 1 340 -6.79441 0.37027 1 341 -6.77944 0.34546 1 342 -6.75505 0.30489 No gap Forces in eV/Ang: 0 O -0.00121 0.00425 -0.31516 1 O -0.00114 -0.00224 0.40792 2 O -0.45294 -0.00563 -0.66282 3 O 0.45270 -0.00540 -0.66330 4 O -0.00636 -0.02671 0.14176 5 O -0.00111 0.00886 0.24737 6 O 0.01632 0.01931 -0.10533 7 O -0.01794 0.01698 -0.10652 8 O 0.04732 0.06747 -0.09605 9 O -0.03310 0.03676 0.11187 10 O -0.01550 0.04875 0.10951 11 O 0.02771 0.06131 0.04191 12 O -0.03550 -0.12708 0.28448 13 O 0.15116 -0.17849 0.00112 14 O -0.00069 0.00528 -0.32286 15 O -0.00172 0.00512 0.45858 16 O -0.44902 0.00018 -0.64807 17 O 0.45052 -0.00005 -0.64905 18 O -0.01306 0.08594 0.21378 19 O -0.00586 -0.04065 0.31167 20 O -0.04741 -0.00172 -0.04648 21 O 0.04326 -0.00271 -0.04952 22 O 0.02142 0.03341 -0.10944 23 O -0.04178 0.07046 0.02030 24 O -0.01350 -0.02329 0.04916 25 O 0.05291 -0.02074 0.06463 26 O -0.01502 0.11249 0.05147 27 O 0.13869 -0.04895 0.10746 28 O -0.08008 0.01226 0.04179 29 O -0.00060 -0.00923 -0.31263 30 O -0.00114 -0.00338 0.45523 31 O -0.45225 0.00538 -0.66228 32 O 0.45252 0.00542 -0.66271 33 O -0.00850 -0.11975 0.25366 34 O 0.00080 0.03977 0.36732 35 O 0.01813 -0.01364 -0.10573 36 O -0.02058 -0.01135 -0.10759 37 O 0.02311 -0.06516 -0.13135 38 O 0.01876 -0.07992 -0.01954 39 O -0.03349 -0.02399 0.05243 40 O 0.02682 -0.02442 0.01531 41 O 0.01411 0.01683 0.10145 42 O -0.05551 0.14501 0.04781 43 O 0.01200 0.03927 0.00344 44 O 0.00056 0.00021 1.48398 45 O 0.00092 -0.01532 1.41804 46 O 0.00083 0.01387 1.42065 47 Ru -0.00071 0.00018 1.63521 48 Ru -0.00051 0.07395 -2.43377 49 Ru 0.00742 0.01083 -0.18090 50 Ru 0.00776 0.06044 -0.38447 51 Ru -0.00181 0.03445 0.00905 52 Ru 0.04067 -0.09305 -0.04294 53 Ru 0.04054 0.07435 0.06841 54 Ru -0.12997 -0.07016 -0.04120 55 Ru -0.00092 -0.00516 1.63276 56 Ru -0.00220 -0.00143 -2.40027 57 Ru 0.00675 -0.12465 0.00732 58 Ru 0.00678 0.02839 -0.32561 59 Ru 0.02824 0.01023 -0.05187 60 Ru 0.00539 -0.00616 0.02386 61 Ru -0.11665 0.05087 -0.00229 62 Ru -0.00058 0.00493 1.63036 63 Ru -0.00137 -0.07236 -2.43496 64 Ru 0.00420 0.12236 -0.03777 65 Ru 0.00663 -0.08994 -0.38151 66 Ru 0.03392 -0.01702 -0.10974 67 Ru 0.00505 0.05085 -0.00168 68 Ru -0.09443 0.03186 -0.03971 69 O -0.06441 0.03746 0.15868 70 O 0.09002 0.06280 0.09189 71 O 0.05742 -0.03120 -0.00867 72 O -0.06779 -0.13631 0.17459 73 Ti -0.10462 -0.06527 0.13079 74 Ti 0.05828 0.16076 0.14911 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199186 0.004721 20.113882 ( 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 -0.012098 -0.034876 23.351651 ( 0.0000, 0.0000, 0.0000) 9 O 3.228807 -0.016818 22.710952 ( 0.0000, 0.0000, 0.0000) 10 O 1.236785 1.543784 21.398146 ( 0.0000, 0.0000, 0.0000) 11 O 5.158537 1.543295 21.399505 ( 0.0000, 0.0000, 0.0000) 12 O 0.052406 0.038591 25.852216 ( 0.0000, 0.0000, 0.0000) 13 O 4.448331 1.527800 24.630977 ( 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 3.196775 3.102882 20.137885 ( 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 -0.006008 3.142535 23.374078 ( 0.0000, 0.0000, 0.0000) 23 O 3.216534 3.106319 22.516935 ( 0.0000, 0.0000, 0.0000) 24 O 1.229244 4.670414 21.401835 ( 0.0000, 0.0000, 0.0000) 25 O 5.163428 4.673029 21.390456 ( 0.0000, 0.0000, 0.0000) 26 O 0.037499 3.080416 25.771413 ( 0.0000, 0.0000, 0.0000) 27 O 4.479934 4.647365 24.700465 ( 0.0000, 0.0000, 0.0000) 28 O 1.945713 4.679273 24.635939 ( 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 3.194659 6.223892 20.130988 ( 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 -0.006761 6.235933 23.381320 ( 0.0000, 0.0000, 0.0000) 38 O 3.211197 6.228172 22.523725 ( 0.0000, 0.0000, 0.0000) 39 O 1.245754 7.779886 21.387537 ( 0.0000, 0.0000, 0.0000) 40 O 5.151301 7.776719 21.381402 ( 0.0000, 0.0000, 0.0000) 41 O 0.036439 6.237469 25.746946 ( 0.0000, 0.0000, 0.0000) 42 O 4.467707 7.819276 24.700563 ( 0.0000, 0.0000, 0.0000) 43 O 1.983019 7.790356 24.616527 ( 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 -0.002121 -0.006910 21.401319 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197445 1.517617 21.428271 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205993 -0.004172 24.868762 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.021179 1.525276 24.684666 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003664 3.109643 21.422496 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197034 4.666851 21.399210 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.025773 4.659274 24.711632 ( 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 -0.002712 6.227121 21.435880 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198311 7.804261 21.422048 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.039811 7.838335 24.721255 ( 0.0000, 0.0000, 0.0000) 69 O 3.217852 6.273356 26.688254 ( 0.0000, 0.0000, 0.0000) 70 O 3.067793 2.974279 26.625552 ( 0.0000, 0.0000, 0.0000) 71 O 3.069307 0.061724 26.539649 ( 0.0000, 0.0000, 0.0000) 72 O 1.954211 1.525374 24.513185 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.250578 6.195844 25.046848 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.183512 3.108769 24.984581 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:12:35 -1.80 +inf -538.835401 3 1 iter: 2 10:13:34 -1.95 -2.38 -563.112601 3 1 iter: 3 10:14:34 -2.24 -1.40 -539.445452 4 1 iter: 4 10:15:33 -2.49 -2.19 -538.717079 3 1 iter: 5 10:16:33 -3.23 -2.49 -538.617739 3 1 iter: 6 10:17:32 -3.94 -2.92 -538.609839 3 1 iter: 7 10:18:31 -4.24 -2.94 -538.602635 3 1 iter: 8 10:19:31 -4.01 -3.08 -538.714801 3 1 iter: 9 10:20:31 -4.29 -2.59 -538.604147 3 1 iter: 10 10:21:30 -4.29 -3.20 -538.612202 3 1 iter: 11 10:22:31 -4.56 -3.04 -538.607516 3 1 iter: 12 10:23:30 -4.76 -3.09 -538.599766 3 1 iter: 13 10:24:29 -4.83 -3.29 -538.592810 3 1 iter: 14 10:25:29 -5.14 -3.56 -538.598253 2 1 iter: 15 10:26:29 -4.75 -3.35 -538.590456 3 1 iter: 16 10:27:28 -5.07 -3.61 -538.590566 2 1 iter: 17 10:28:28 -5.44 -3.54 -538.591320 2 1 iter: 18 10:29:27 -5.92 -3.86 -538.591310 2 1 iter: 19 10:30:26 -6.11 -3.79 -538.591122 2 1 iter: 20 10:31:26 -5.63 -3.87 -538.593067 3 1 iter: 21 10:32:25 -6.21 -4.12 -538.592513 2 1 iter: 22 10:33:25 -6.49 -4.34 -538.592247 2 1 iter: 23 10:34:25 -6.49 -4.43 -538.593081 2 1 iter: 24 10:35:25 -6.83 -4.10 -538.592457 2 1 iter: 25 10:36:25 -6.88 -4.52 -538.592152 2 1 iter: 26 10:37:25 -7.50 -4.63 -538.592297 2 1 Converged after 26 iterations. Dipole moment: (-68.327946, -50.973196, -0.719866) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +433.199965 Potential: -597.308219 External: +0.000000 XC: -398.569053 Entropy (-ST): -1.746704 Local: +24.958363 -------------------------- Free energy: -539.465648 Extrapolated: -538.592297 Dipole-layer corrected work functions: 5.685250, 7.869263 eV Fermi level: -6.77726 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.87233 0.48085 0 340 -6.78712 0.34976 0 341 -6.75278 0.29274 0 342 -6.74545 0.28077 1 339 -6.83276 0.42353 1 340 -6.80417 0.37791 1 341 -6.78386 0.34434 1 342 -6.75954 0.30388 No gap Forces in eV/Ang: 0 O -0.00116 0.00543 -0.31683 1 O -0.00126 -0.00419 0.40912 2 O -0.45359 -0.00574 -0.66308 3 O 0.45338 -0.00537 -0.66335 4 O -0.00620 -0.04288 0.11733 5 O 0.00734 0.01752 0.22416 6 O 0.01654 0.02048 -0.10747 7 O -0.01854 0.01725 -0.10769 8 O 0.08297 0.09049 -0.10738 9 O -0.08260 0.08367 0.13087 10 O -0.00643 0.06503 0.11048 11 O 0.01276 0.07505 0.05601 12 O -0.05334 -0.17580 0.28946 13 O 0.12906 -0.19304 0.00315 14 O -0.00063 0.00480 -0.32338 15 O -0.00082 0.00484 0.46260 16 O -0.44963 0.00022 -0.64808 17 O 0.45124 -0.00008 -0.64884 18 O -0.01155 0.09441 0.20607 19 O 0.00050 -0.04094 0.30207 20 O -0.04917 -0.00302 -0.04436 21 O 0.04366 -0.00459 -0.04979 22 O 0.02797 -0.04780 -0.09451 23 O -0.08078 0.04164 0.07208 24 O -0.02748 -0.03334 0.04844 25 O 0.06416 -0.04602 0.06985 26 O -0.04047 0.14607 0.07503 27 O 0.05501 -0.04088 0.10090 28 O 0.04547 0.00429 0.05890 29 O -0.00092 -0.00823 -0.31198 30 O -0.00007 -0.00224 0.45525 31 O -0.45279 0.00544 -0.66274 32 O 0.45312 0.00539 -0.66283 33 O -0.00636 -0.13483 0.26740 34 O 0.01170 0.03967 0.35069 35 O 0.01800 -0.01285 -0.10447 36 O -0.02143 -0.00882 -0.10681 37 O 0.02092 -0.06907 -0.15224 38 O 0.00977 -0.08005 0.01470 39 O -0.03594 -0.03739 0.08198 40 O 0.02200 -0.03358 0.05530 41 O -0.01012 -0.00648 0.18841 42 O -0.11594 0.18291 0.00462 43 O 0.05961 0.03816 -0.00636 44 O 0.00022 0.00021 1.48416 45 O 0.00117 -0.01669 1.41728 46 O 0.00056 0.01447 1.42031 47 Ru -0.00050 0.00018 1.63328 48 Ru -0.00048 0.07556 -2.43531 49 Ru 0.00768 0.02063 -0.18420 50 Ru 0.00600 0.06323 -0.38667 51 Ru 0.00751 0.04112 0.01604 52 Ru 0.02024 -0.08145 -0.03318 53 Ru 0.05571 0.12091 0.06861 54 Ru -0.14606 -0.11753 -0.01033 55 Ru -0.00077 -0.00533 1.63026 56 Ru -0.00284 -0.00154 -2.40227 57 Ru 0.00369 -0.12933 0.01445 58 Ru 0.00627 0.03148 -0.32658 59 Ru 0.04250 -0.00231 -0.05028 60 Ru 0.00406 -0.00173 -0.00108 61 Ru -0.09136 0.07923 -0.00463 62 Ru -0.00042 0.00514 1.62792 63 Ru -0.00094 -0.07317 -2.43599 64 Ru 0.00081 0.12287 -0.05512 65 Ru 0.00552 -0.09835 -0.38686 66 Ru 0.03371 -0.01916 -0.11440 67 Ru -0.00146 0.04914 0.02099 68 Ru -0.12186 0.01555 -0.06240 69 O -0.04002 0.02750 0.14278 70 O 0.06129 -0.00846 0.04699 71 O 0.07385 -0.01088 -0.01035 72 O 0.02731 -0.10115 0.15975 73 Ti -0.10116 -0.00904 0.10879 74 Ti 0.06646 0.10243 0.12882 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199233 0.006101 20.117271 ( 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 -0.018295 -0.036501 23.348777 ( 0.0000, 0.0000, 0.0000) 9 O 3.234487 -0.018700 22.715687 ( 0.0000, 0.0000, 0.0000) 10 O 1.235890 1.544523 21.405583 ( 0.0000, 0.0000, 0.0000) 11 O 5.160903 1.544597 21.398714 ( 0.0000, 0.0000, 0.0000) 12 O 0.051639 0.040275 25.870201 ( 0.0000, 0.0000, 0.0000) 13 O 4.446706 1.526451 24.635280 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195880 3.102789 20.142363 ( 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 -0.009382 3.150831 23.372808 ( 0.0000, 0.0000, 0.0000) 23 O 3.222444 3.107421 22.514851 ( 0.0000, 0.0000, 0.0000) 24 O 1.230831 4.670714 21.402815 ( 0.0000, 0.0000, 0.0000) 25 O 5.164594 4.675685 21.387339 ( 0.0000, 0.0000, 0.0000) 26 O 0.036692 3.078653 25.765556 ( 0.0000, 0.0000, 0.0000) 27 O 4.478743 4.644326 24.717512 ( 0.0000, 0.0000, 0.0000) 28 O 1.937834 4.679234 24.647221 ( 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 3.192978 6.221954 20.134425 ( 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 -0.007189 6.231484 23.378945 ( 0.0000, 0.0000, 0.0000) 38 O 3.213999 6.227662 22.521475 ( 0.0000, 0.0000, 0.0000) 39 O 1.247404 7.780234 21.386768 ( 0.0000, 0.0000, 0.0000) 40 O 5.152073 7.774485 21.374737 ( 0.0000, 0.0000, 0.0000) 41 O 0.040631 6.240610 25.740312 ( 0.0000, 0.0000, 0.0000) 42 O 4.469292 7.814756 24.712006 ( 0.0000, 0.0000, 0.0000) 43 O 1.981952 7.792039 24.621712 ( 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 -0.001937 -0.007236 21.399102 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200523 1.514482 21.431336 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204838 -0.007963 24.880869 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012555 1.518703 24.683350 ( 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 -0.002753 3.111694 21.420516 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198628 4.666791 21.401517 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.017871 4.660835 24.709170 ( 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 -0.000467 6.227465 21.433356 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200191 7.805049 21.422050 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.037558 7.847821 24.723424 ( 0.0000, 0.0000, 0.0000) 69 O 3.209605 6.286681 26.707537 ( 0.0000, 0.0000, 0.0000) 70 O 3.092737 2.993424 26.650276 ( 0.0000, 0.0000, 0.0000) 71 O 3.085303 0.045302 26.552832 ( 0.0000, 0.0000, 0.0000) 72 O 1.945629 1.518237 24.540592 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.246242 6.190649 25.068698 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.176738 3.114539 25.008960 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:39:39 -1.73 +inf -538.937727 3 1 iter: 2 10:40:39 -1.87 -2.34 -567.393367 3 1 iter: 3 10:41:38 -2.22 -1.36 -540.330836 3 1 iter: 4 10:42:38 -2.27 -2.04 -538.996336 3 1 iter: 5 10:43:38 -3.12 -2.26 -538.663496 3 1 iter: 6 10:44:38 -3.89 -2.82 -538.642555 3 1 iter: 7 10:45:37 -4.19 -2.92 -538.640672 2 1 iter: 8 10:46:37 -4.20 -2.91 -538.677301 3 1 iter: 9 10:47:37 -4.36 -2.77 -538.642754 3 1 iter: 10 10:48:36 -4.19 -2.99 -538.626559 3 1 iter: 11 10:49:36 -4.47 -3.29 -538.634131 3 1 iter: 12 10:50:36 -4.70 -3.08 -538.628848 3 1 iter: 13 10:51:36 -4.69 -3.21 -538.619238 3 1 iter: 14 10:52:36 -4.85 -3.24 -538.621914 3 1 iter: 15 10:53:36 -4.72 -3.53 -538.620122 2 1 iter: 16 10:54:36 -4.86 -3.78 -538.618750 2 1 iter: 17 10:55:36 -5.37 -3.56 -538.619602 2 1 iter: 18 10:56:35 -5.64 -3.84 -538.619444 2 1 iter: 19 10:57:35 -6.07 -3.82 -538.618996 2 1 iter: 20 10:58:35 -5.45 -3.77 -538.620122 3 1 iter: 21 10:59:35 -5.60 -4.14 -538.620997 2 1 iter: 22 11:00:35 -6.08 -3.99 -538.620437 2 1 iter: 23 11:01:35 -6.59 -4.23 -538.620620 2 1 iter: 24 11:02:35 -6.84 -4.12 -538.620370 2 1 iter: 25 11:03:34 -6.89 -4.28 -538.619905 2 1 iter: 26 11:04:34 -7.46 -4.57 -538.619947 2 1 Converged after 26 iterations. Dipole moment: (-67.253702, -49.640979, -0.723597) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +432.293181 Potential: -596.593771 External: +0.000000 XC: -398.417621 Entropy (-ST): -1.731069 Local: +24.963798 -------------------------- Free energy: -539.485482 Extrapolated: -538.619947 Dipole-layer corrected work functions: 5.685222, 7.880552 eV Fermi level: -6.78289 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.87884 0.48201 0 340 -6.80712 0.37353 0 341 -6.75743 0.29113 0 342 -6.75119 0.28093 1 339 -6.84935 0.44020 1 340 -6.81304 0.38321 1 341 -6.78842 0.34255 1 342 -6.76464 0.30300 No gap Forces in eV/Ang: 0 O -0.00097 0.00650 -0.31710 1 O -0.00112 -0.00565 0.41617 2 O -0.45402 -0.00579 -0.66251 3 O 0.45385 -0.00535 -0.66251 4 O -0.00587 -0.06126 0.03416 5 O 0.01568 0.02801 0.20823 6 O 0.01345 0.02230 -0.10315 7 O -0.01600 0.01847 -0.10297 8 O 0.10221 0.10302 -0.08775 9 O -0.09666 0.09611 0.15773 10 O 0.01728 0.06745 0.07378 11 O -0.00790 0.06978 0.05850 12 O -0.06620 -0.18261 0.30152 13 O 0.02838 -0.16001 0.02462 14 O -0.00054 0.00465 -0.32318 15 O 0.00034 0.00461 0.47100 16 O -0.45025 0.00027 -0.64755 17 O 0.45188 -0.00005 -0.64800 18 O -0.00447 0.07486 0.13482 19 O 0.00810 -0.03991 0.28723 20 O -0.05190 -0.00406 -0.03968 21 O 0.04513 -0.00630 -0.04741 22 O 0.01841 -0.12009 -0.04244 23 O -0.09342 0.00622 0.11341 24 O -0.03260 -0.03677 0.03260 25 O 0.06859 -0.06435 0.05855 26 O -0.06124 0.14947 0.06556 27 O -0.07495 -0.02712 0.05976 28 O 0.18552 -0.01210 0.08796 29 O -0.00120 -0.00664 -0.31115 30 O 0.00133 -0.00148 0.46182 31 O -0.45315 0.00547 -0.66235 32 O 0.45354 0.00532 -0.66211 33 O 0.00180 -0.10730 0.18022 34 O 0.02349 0.03856 0.32106 35 O 0.01425 -0.01438 -0.09674 36 O -0.01838 -0.00870 -0.09952 37 O 0.00380 -0.06642 -0.11424 38 O -0.00585 -0.05392 0.05365 39 O -0.02777 -0.03543 0.09522 40 O 0.01852 -0.01318 0.08058 41 O -0.05260 -0.00881 0.24107 42 O -0.16798 0.16251 -0.00244 43 O 0.08284 0.02816 0.01091 44 O -0.00003 0.00001 1.48392 45 O 0.00125 -0.01721 1.41676 46 O 0.00043 0.01474 1.41978 47 Ru -0.00028 0.00011 1.63319 48 Ru -0.00044 0.07613 -2.43202 49 Ru 0.00697 0.02795 -0.16837 50 Ru 0.00395 0.06335 -0.39238 51 Ru 0.01801 0.03817 0.01072 52 Ru -0.01219 -0.03633 0.01089 53 Ru 0.04547 0.14505 0.06452 54 Ru -0.11297 -0.14825 0.06018 55 Ru -0.00054 -0.00546 1.63011 56 Ru -0.00341 -0.00146 -2.39855 57 Ru -0.00044 -0.12906 0.05063 58 Ru 0.00508 0.03143 -0.33260 59 Ru 0.04792 -0.02368 -0.02306 60 Ru 0.00570 -0.00686 -0.01199 61 Ru -0.02061 0.07788 -0.01028 62 Ru -0.00019 0.00541 1.62788 63 Ru -0.00075 -0.07319 -2.43234 64 Ru -0.00366 0.11924 -0.03215 65 Ru 0.00378 -0.10204 -0.39588 66 Ru 0.02183 -0.01972 -0.09097 67 Ru -0.00708 0.03769 0.06836 68 Ru -0.11626 -0.01575 -0.06663 69 O -0.01649 0.00173 0.14667 70 O 0.01485 -0.04117 0.01741 71 O 0.06409 0.04073 -0.03693 72 O 0.16743 -0.05336 0.08545 73 Ti -0.12137 0.08029 -0.02514 74 Ti 0.11894 -0.03421 0.06214 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198967 0.005509 20.121427 ( 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 -0.018325 -0.034003 23.345768 ( 0.0000, 0.0000, 0.0000) 9 O 3.234660 -0.017049 22.720689 ( 0.0000, 0.0000, 0.0000) 10 O 1.235762 1.546527 21.410738 ( 0.0000, 0.0000, 0.0000) 11 O 5.161841 1.546900 21.399910 ( 0.0000, 0.0000, 0.0000) 12 O 0.051081 0.036288 25.883795 ( 0.0000, 0.0000, 0.0000) 13 O 4.448989 1.521829 24.637276 ( 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 3.195201 3.104561 20.148648 ( 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 -0.009379 3.151576 23.370858 ( 0.0000, 0.0000, 0.0000) 23 O 3.222887 3.108296 22.517143 ( 0.0000, 0.0000, 0.0000) 24 O 1.231159 4.670008 21.404197 ( 0.0000, 0.0000, 0.0000) 25 O 5.166249 4.675405 21.387873 ( 0.0000, 0.0000, 0.0000) 26 O 0.036836 3.081577 25.763884 ( 0.0000, 0.0000, 0.0000) 27 O 4.479273 4.641547 24.725260 ( 0.0000, 0.0000, 0.0000) 28 O 1.934773 4.678731 24.654200 ( 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 3.192302 6.218588 20.141374 ( 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 -0.006962 6.227549 23.374914 ( 0.0000, 0.0000, 0.0000) 38 O 3.215048 6.225779 22.522525 ( 0.0000, 0.0000, 0.0000) 39 O 1.247299 7.779556 21.388675 ( 0.0000, 0.0000, 0.0000) 40 O 5.152912 7.773319 21.373904 ( 0.0000, 0.0000, 0.0000) 41 O 0.041122 6.241497 25.742354 ( 0.0000, 0.0000, 0.0000) 42 O 4.468392 7.816147 24.715983 ( 0.0000, 0.0000, 0.0000) 43 O 1.981835 7.793733 24.624559 ( 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 -0.001592 -0.006378 21.398770 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202021 1.512859 21.433547 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204879 -0.007471 24.886408 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007646 1.513098 24.684527 ( 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 -0.001417 3.112292 21.419108 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199429 4.666196 21.405011 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.013500 4.663281 24.707667 ( 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 0.001034 6.226968 21.429598 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200795 7.805474 21.424477 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.034466 7.851301 24.723082 ( 0.0000, 0.0000, 0.0000) 69 O 3.205733 6.292506 26.716865 ( 0.0000, 0.0000, 0.0000) 70 O 3.102510 2.999495 26.658980 ( 0.0000, 0.0000, 0.0000) 71 O 3.091709 0.041709 26.556603 ( 0.0000, 0.0000, 0.0000) 72 O 1.942105 1.513723 24.557433 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.240664 6.188644 25.076451 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.176927 3.119118 25.019818 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:06:46 -2.32 +inf -538.798825 3 1 iter: 2 11:07:46 -2.21 -2.49 -553.462683 3 1 iter: 3 11:08:45 -2.36 -1.53 -538.669592 3 1 iter: 4 11:09:44 -3.07 -2.89 -538.655649 3 1 iter: 5 11:10:44 -3.68 -3.02 -538.650767 3 1 iter: 6 11:11:44 -4.19 -2.99 -538.647562 3 1 iter: 7 11:12:43 -4.65 -3.05 -538.649011 3 1 iter: 8 11:13:43 -4.61 -3.30 -538.664567 3 1 iter: 9 11:14:42 -4.89 -2.99 -538.643807 3 1 iter: 10 11:15:42 -4.99 -3.45 -538.640383 3 1 iter: 11 11:16:40 -5.27 -3.41 -538.641283 3 1 iter: 12 11:17:40 -5.33 -3.54 -538.642915 3 1 iter: 13 11:18:39 -5.24 -3.54 -538.639655 3 1 iter: 14 11:19:38 -5.24 -3.72 -538.639549 2 1 iter: 15 11:20:38 -5.46 -3.83 -538.640416 2 1 iter: 16 11:21:37 -5.59 -3.95 -538.639233 2 1 iter: 17 11:22:37 -6.03 -3.68 -538.639548 2 1 iter: 18 11:23:37 -6.20 -3.90 -538.640550 3 1 iter: 19 11:24:36 -6.51 -4.11 -538.639756 2 1 iter: 20 11:25:36 -6.28 -3.99 -538.639761 2 1 iter: 21 11:26:36 -6.29 -4.00 -538.640456 2 1 iter: 22 11:27:36 -6.52 -4.42 -538.640263 2 1 iter: 23 11:28:36 -6.66 -4.37 -538.640337 2 1 iter: 24 11:29:37 -6.69 -4.53 -538.640563 2 1 iter: 25 11:30:37 -6.97 -4.53 -538.640361 2 1 iter: 26 11:31:36 -7.12 -4.79 -538.640545 2 1 iter: 27 11:32:36 -7.43 -4.62 -538.640532 2 1 Converged after 27 iterations. Dipole moment: (-66.897474, -49.542692, -0.727105) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +431.252551 Potential: -595.744795 External: +0.000000 XC: -398.244979 Entropy (-ST): -1.722096 Local: +24.957738 -------------------------- Free energy: -539.501581 Extrapolated: -538.640532 Dipole-layer corrected work functions: 5.684899, 7.890872 eV Fermi level: -6.78789 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.88563 0.48440 0 340 -6.82142 0.38871 0 341 -6.76151 0.28963 0 342 -6.75578 0.28028 1 339 -6.86079 0.44973 1 340 -6.81899 0.38475 1 341 -6.79276 0.34145 1 342 -6.77006 0.30370 No gap Forces in eV/Ang: 0 O -0.00074 0.00637 -0.31552 1 O -0.00076 -0.00524 0.42593 2 O -0.45297 -0.00540 -0.66224 3 O 0.45283 -0.00499 -0.66207 4 O -0.00682 -0.06046 -0.03873 5 O 0.01870 0.03333 0.21266 6 O 0.00902 0.02396 -0.09395 7 O -0.01195 0.02027 -0.09404 8 O 0.09496 0.09191 -0.04320 9 O -0.08295 0.07313 0.12700 10 O 0.04339 0.03876 0.01544 11 O -0.01898 0.04793 0.04439 12 O -0.07938 -0.13616 0.24699 13 O -0.06184 -0.10306 0.04529 14 O -0.00052 0.00528 -0.32260 15 O 0.00103 0.00500 0.48021 16 O -0.44958 0.00021 -0.64751 17 O 0.45110 -0.00005 -0.64774 18 O 0.00992 0.04158 0.06361 19 O 0.01293 -0.03772 0.27816 20 O -0.05385 -0.00442 -0.03515 21 O 0.04684 -0.00686 -0.04351 22 O 0.00921 -0.12004 0.01424 23 O -0.09239 -0.02217 0.12977 24 O -0.02000 -0.03036 0.00978 25 O 0.05035 -0.06545 0.03844 26 O -0.08298 0.08141 0.01730 27 O -0.15100 0.03024 0.07660 28 O 0.25514 -0.01050 0.07257 29 O -0.00119 -0.00570 -0.31130 30 O 0.00212 -0.00222 0.47241 31 O -0.45214 0.00516 -0.66217 32 O 0.45255 0.00498 -0.66183 33 O 0.01076 -0.06083 0.06239 34 O 0.02867 0.03607 0.29751 35 O 0.00936 -0.01771 -0.08716 36 O -0.01342 -0.01177 -0.08985 37 O -0.01979 -0.06184 -0.02963 38 O -0.01518 -0.02149 0.08562 39 O -0.01410 -0.01530 0.07593 40 O 0.00981 0.00677 0.08043 41 O -0.06779 0.01592 0.18593 42 O -0.16149 0.10595 -0.02340 43 O 0.05715 0.01452 0.00549 44 O 0.00001 0.00004 1.48575 45 O 0.00109 -0.01572 1.41893 46 O 0.00051 0.01357 1.42172 47 Ru -0.00016 0.00015 1.63316 48 Ru -0.00044 0.07573 -2.42463 49 Ru 0.00548 0.02618 -0.14200 50 Ru 0.00277 0.06126 -0.39753 51 Ru 0.02376 0.02995 0.00124 52 Ru -0.03171 0.00743 0.06661 53 Ru 0.00817 0.11552 0.01056 54 Ru -0.02168 -0.14752 0.12520 55 Ru -0.00036 -0.00508 1.63079 56 Ru -0.00351 -0.00146 -2.39051 57 Ru -0.00324 -0.12233 0.09486 58 Ru 0.00371 0.02636 -0.33905 59 Ru 0.03735 -0.03976 0.02115 60 Ru 0.00962 -0.01431 0.00505 61 Ru 0.04813 0.03955 0.00482 62 Ru -0.00003 0.00502 1.62863 63 Ru -0.00097 -0.07270 -2.42488 64 Ru -0.00654 0.11206 0.01967 65 Ru 0.00240 -0.09661 -0.40235 66 Ru 0.00458 -0.01213 -0.04569 67 Ru -0.00722 0.02518 0.10754 68 Ru -0.07952 -0.00894 -0.02839 69 O 0.00553 -0.03199 0.06810 70 O 0.06674 -0.05523 0.05564 71 O 0.06829 0.02953 0.06573 72 O 0.24493 0.01337 0.01252 73 Ti -0.13605 0.15246 0.01769 74 Ti 0.09827 -0.13895 -0.00395 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198531 0.003478 20.125484 ( 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 -0.017720 -0.029492 23.340385 ( 0.0000, 0.0000, 0.0000) 9 O 3.234128 -0.013970 22.730995 ( 0.0000, 0.0000, 0.0000) 10 O 1.236601 1.549929 21.418617 ( 0.0000, 0.0000, 0.0000) 11 O 5.162994 1.551043 21.402173 ( 0.0000, 0.0000, 0.0000) 12 O 0.047410 0.028427 25.910526 ( 0.0000, 0.0000, 0.0000) 13 O 4.449724 1.512866 24.642069 ( 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 3.194603 3.107728 20.158499 ( 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 -0.010418 3.151395 23.368756 ( 0.0000, 0.0000, 0.0000) 23 O 3.222384 3.109409 22.521434 ( 0.0000, 0.0000, 0.0000) 24 O 1.231285 4.668489 21.406218 ( 0.0000, 0.0000, 0.0000) 25 O 5.169987 4.673984 21.388693 ( 0.0000, 0.0000, 0.0000) 26 O 0.033752 3.086558 25.760979 ( 0.0000, 0.0000, 0.0000) 27 O 4.475784 4.638588 24.740610 ( 0.0000, 0.0000, 0.0000) 28 O 1.936055 4.677858 24.666594 ( 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 3.191476 6.212642 20.151262 ( 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 -0.007512 6.220567 23.369304 ( 0.0000, 0.0000, 0.0000) 38 O 3.216552 6.222861 22.524237 ( 0.0000, 0.0000, 0.0000) 39 O 1.247113 7.778545 21.392616 ( 0.0000, 0.0000, 0.0000) 40 O 5.154432 7.771744 21.373448 ( 0.0000, 0.0000, 0.0000) 41 O 0.040861 6.243831 25.747618 ( 0.0000, 0.0000, 0.0000) 42 O 4.463706 7.819748 24.723065 ( 0.0000, 0.0000, 0.0000) 43 O 1.982739 7.796727 24.629027 ( 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 -0.000552 -0.004740 21.397703 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203683 1.510032 21.438419 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204591 -0.004565 24.896134 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000580 1.501172 24.688826 ( 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 0.001232 3.112366 21.417709 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201055 4.665007 21.409284 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.008079 4.667150 24.705925 ( 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 0.003391 6.226190 21.423594 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201818 7.807348 21.429931 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.028341 7.857674 24.722836 ( 0.0000, 0.0000, 0.0000) 69 O 3.199482 6.301522 26.734740 ( 0.0000, 0.0000, 0.0000) 70 O 3.122345 3.010103 26.677518 ( 0.0000, 0.0000, 0.0000) 71 O 3.105612 0.033330 26.566857 ( 0.0000, 0.0000, 0.0000) 72 O 1.942689 1.506773 24.581926 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.229793 6.189306 25.092027 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.177974 3.121898 25.039090 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:34:48 -1.79 +inf -541.052980 3 1 iter: 2 11:35:48 -0.87 -1.90 -754.996947 38 1 iter: 3 11:36:47 -1.44 -0.99 -560.087323 36 1 iter: 4 11:37:47 -1.46 -1.49 -538.937748 37 1 iter: 5 11:38:46 -2.17 -2.40 -538.750659 3 1 iter: 6 11:39:46 -2.68 -2.71 -538.711411 3 1 iter: 7 11:40:45 -2.81 -2.84 -538.764380 3 1 iter: 8 11:41:44 -3.44 -2.59 -538.696478 3 1 iter: 9 11:42:44 -3.49 -2.97 -538.757168 3 1 iter: 10 11:43:43 -3.67 -2.66 -538.678897 3 1 iter: 11 11:44:42 -3.92 -3.22 -538.681477 2 1 iter: 12 11:45:40 -4.15 -3.13 -538.684249 3 1 iter: 13 11:46:40 -4.38 -3.08 -538.672449 3 1 iter: 14 11:47:39 -4.51 -3.49 -538.671565 3 1 iter: 15 11:48:38 -4.76 -3.59 -538.673578 3 1 iter: 16 11:49:37 -4.69 -3.50 -538.670559 3 1 iter: 17 11:50:36 -4.99 -3.59 -538.670625 3 1 iter: 18 11:51:36 -5.32 -3.45 -538.670582 2 1 iter: 19 11:52:35 -5.64 -3.65 -538.670349 2 1 iter: 20 11:53:35 -5.32 -3.63 -538.670332 2 1 iter: 21 11:54:34 -5.25 -3.72 -538.671161 3 1 iter: 22 11:55:33 -5.95 -4.02 -538.670693 3 1 iter: 23 11:56:33 -6.29 -4.00 -538.670872 2 1 iter: 24 11:57:32 -6.04 -4.09 -538.671449 2 1 iter: 25 11:58:31 -6.56 -4.39 -538.671138 2 1 iter: 26 11:59:31 -6.59 -4.37 -538.671615 2 1 iter: 27 12:00:30 -6.97 -4.34 -538.671531 2 1 iter: 28 12:01:30 -7.25 -4.46 -538.671530 2 1 iter: 29 12:02:29 -7.01 -4.54 -538.671607 2 1 iter: 30 12:03:29 -6.95 -4.53 -538.671486 2 1 iter: 31 12:04:29 -7.42 -4.85 -538.671437 2 1 Converged after 31 iterations. Dipole moment: (-65.971439, -49.213325, -0.737053) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +428.543156 Potential: -593.547492 External: +0.000000 XC: -397.752039 Entropy (-ST): -1.704251 Local: +24.937063 -------------------------- Free energy: -539.523562 Extrapolated: -538.671437 Dipole-layer corrected work functions: 5.686117, 7.922271 eV Fermi level: -6.80419 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.90324 0.48611 0 340 -6.85536 0.41679 0 341 -6.77653 0.28751 0 342 -6.77083 0.27824 1 339 -6.88674 0.46359 1 340 -6.83638 0.38651 1 341 -6.80793 0.33957 1 342 -6.78576 0.30270 No gap Forces in eV/Ang: 0 O -0.00033 0.00559 -0.31521 1 O -0.00027 -0.00455 0.43943 2 O -0.45252 -0.00517 -0.66398 3 O 0.45232 -0.00485 -0.66358 4 O -0.00569 -0.03107 -0.10025 5 O 0.02397 0.04138 0.21663 6 O 0.00386 0.02809 -0.08062 7 O -0.00710 0.02499 -0.08048 8 O 0.08190 0.09587 0.03240 9 O -0.08101 0.04497 0.06321 10 O 0.09477 -0.01021 -0.05912 11 O -0.03624 0.00556 0.00988 12 O -0.05656 -0.08772 0.11150 13 O -0.12140 0.00767 0.06012 14 O -0.00051 0.00601 -0.32234 15 O 0.00176 0.00489 0.49325 16 O -0.44986 0.00012 -0.64951 17 O 0.45122 -0.00002 -0.64941 18 O 0.02247 -0.01995 -0.09907 19 O 0.02277 -0.03766 0.26431 20 O -0.05604 -0.00535 -0.02968 21 O 0.04884 -0.00822 -0.03877 22 O 0.00989 -0.12630 0.11345 23 O -0.08185 -0.06532 0.15651 24 O 0.01344 -0.01528 -0.02693 25 O 0.01193 -0.06363 0.00466 26 O -0.07071 -0.03490 -0.06051 27 O -0.12259 0.12441 -0.01125 28 O 0.17601 -0.02207 0.07549 29 O -0.00110 -0.00403 -0.31230 30 O 0.00338 -0.00254 0.48640 31 O -0.45178 0.00508 -0.66410 32 O 0.45212 0.00489 -0.66359 33 O 0.03949 0.02808 -0.04679 34 O 0.03681 0.03349 0.25645 35 O 0.00362 -0.02470 -0.07500 36 O -0.00770 -0.01881 -0.07742 37 O -0.04195 -0.03758 0.10246 38 O -0.02225 0.02989 0.11693 39 O 0.00812 0.01300 0.04690 40 O -0.00649 0.03655 0.08036 41 O -0.09108 0.05446 0.06421 42 O -0.07325 0.00346 -0.07804 43 O -0.05387 0.01390 -0.00845 44 O 0.00005 0.00042 1.48299 45 O 0.00086 -0.01369 1.41614 46 O 0.00064 0.01218 1.41873 47 Ru 0.00007 -0.00000 1.63013 48 Ru -0.00034 0.07479 -2.42312 49 Ru 0.00375 0.02014 -0.11722 50 Ru -0.00005 0.06071 -0.40909 51 Ru 0.02358 0.01709 -0.00986 52 Ru -0.04299 0.07021 0.12684 53 Ru -0.05427 0.02168 0.07761 54 Ru 0.15569 -0.12811 0.20588 55 Ru 0.00001 -0.00514 1.62838 56 Ru -0.00362 -0.00117 -2.38629 57 Ru -0.00585 -0.11330 0.15817 58 Ru 0.00053 0.01716 -0.34991 59 Ru 0.00957 -0.04894 0.08845 60 Ru 0.01520 -0.01909 0.06849 61 Ru 0.11334 -0.01376 0.02552 62 Ru 0.00033 0.00527 1.62627 63 Ru -0.00127 -0.07194 -2.42377 64 Ru -0.01074 0.10154 0.08948 65 Ru -0.00005 -0.08871 -0.41640 66 Ru -0.02139 -0.00427 0.02922 67 Ru -0.00544 -0.01393 0.14734 68 Ru -0.01959 -0.00879 0.05663 69 O -0.03134 -0.03626 -0.05528 70 O 0.03472 -0.04678 0.15727 71 O 0.05403 0.04757 0.09558 72 O 0.18235 0.06848 0.01212 73 Ti -0.15576 0.21749 0.10683 74 Ti 0.05750 -0.20621 -0.05034 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197959 0.001497 20.128632 ( 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 -0.015517 -0.022923 23.336612 ( 0.0000, 0.0000, 0.0000) 9 O 3.232474 -0.010088 22.741821 ( 0.0000, 0.0000, 0.0000) 10 O 1.239212 1.552818 21.425261 ( 0.0000, 0.0000, 0.0000) 11 O 5.163512 1.554952 21.404384 ( 0.0000, 0.0000, 0.0000) 12 O 0.044770 0.020129 25.937054 ( 0.0000, 0.0000, 0.0000) 13 O 4.447875 1.506185 24.647425 ( 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 3.194276 3.109883 20.165797 ( 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 -0.010470 3.149189 23.369281 ( 0.0000, 0.0000, 0.0000) 23 O 3.221148 3.108643 22.531395 ( 0.0000, 0.0000, 0.0000) 24 O 1.232200 4.666909 21.407620 ( 0.0000, 0.0000, 0.0000) 25 O 5.173128 4.671733 21.389482 ( 0.0000, 0.0000, 0.0000) 26 O 0.031598 3.089738 25.756294 ( 0.0000, 0.0000, 0.0000) 27 O 4.470066 4.637903 24.754129 ( 0.0000, 0.0000, 0.0000) 28 O 1.939272 4.676674 24.680488 ( 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 3.191483 6.207995 20.160008 ( 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 -0.008540 6.212880 23.366135 ( 0.0000, 0.0000, 0.0000) 38 O 3.217604 6.220835 22.530884 ( 0.0000, 0.0000, 0.0000) 39 O 1.247333 7.777932 21.396977 ( 0.0000, 0.0000, 0.0000) 40 O 5.155593 7.770911 21.374158 ( 0.0000, 0.0000, 0.0000) 41 O 0.039053 6.247155 25.752785 ( 0.0000, 0.0000, 0.0000) 42 O 4.458724 7.821232 24.727735 ( 0.0000, 0.0000, 0.0000) 43 O 1.982127 7.799175 24.633727 ( 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 0.000826 -0.002949 21.396545 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204592 1.509191 21.445717 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203603 -0.002417 24.906826 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005687 1.488025 24.697233 ( 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 0.003794 3.111812 21.418005 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202814 4.663641 21.415757 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.004226 4.670581 24.703824 ( 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 0.005187 6.225366 21.418446 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202709 7.808004 21.437854 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.022350 7.863294 24.723594 ( 0.0000, 0.0000, 0.0000) 69 O 3.192341 6.310083 26.749620 ( 0.0000, 0.0000, 0.0000) 70 O 3.141165 3.019469 26.697035 ( 0.0000, 0.0000, 0.0000) 71 O 3.118316 0.028211 26.576838 ( 0.0000, 0.0000, 0.0000) 72 O 1.945369 1.501786 24.610417 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.215954 6.193436 25.107411 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.179579 3.121018 25.055252 ( 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 12:06:40 -1.79 +inf -540.103014 3 1 iter: 2 12:07:40 -1.24 -2.00 -672.358305 35 1 iter: 3 12:08:40 -1.71 -1.09 -556.028839 37 1 iter: 4 12:09:40 -1.65 -1.53 -538.843952 4 1 iter: 5 12:10:39 -2.47 -2.51 -538.746596 3 1 iter: 6 12:11:38 -3.01 -2.79 -538.723789 3 1 iter: 7 12:12:38 -3.23 -2.87 -538.739837 3 1 iter: 8 12:13:38 -3.87 -2.76 -538.710247 3 1 iter: 9 12:14:36 -3.59 -3.06 -538.726626 3 1 iter: 10 12:15:35 -3.91 -2.85 -538.698206 3 1 iter: 11 12:16:35 -4.13 -3.29 -538.703112 2 1 iter: 12 12:17:34 -4.37 -3.13 -538.698725 2 1 iter: 13 12:18:34 -4.50 -3.24 -538.694509 3 1 iter: 14 12:19:33 -4.60 -3.45 -538.692768 3 1 iter: 15 12:20:33 -4.80 -3.51 -538.695827 3 1 iter: 16 12:21:33 -4.80 -3.43 -538.692264 2 1 iter: 17 12:22:32 -5.19 -3.72 -538.692319 2 1 iter: 18 12:23:31 -5.49 -3.69 -538.692230 3 1 iter: 19 12:24:31 -5.81 -3.88 -538.692386 3 1 iter: 20 12:25:31 -5.67 -3.85 -538.692383 3 1 iter: 21 12:26:30 -5.53 -4.01 -538.693776 2 1 iter: 22 12:27:30 -6.11 -3.85 -538.692561 2 1 iter: 23 12:28:30 -6.19 -4.21 -538.692937 2 1 iter: 24 12:29:30 -6.31 -4.43 -538.693332 2 1 iter: 25 12:30:30 -6.88 -4.10 -538.693068 2 1 iter: 26 12:31:29 -7.09 -4.38 -538.693142 2 1 iter: 27 12:32:29 -6.62 -4.28 -538.693007 2 1 iter: 28 12:33:28 -6.53 -4.44 -538.692851 2 1 iter: 29 12:34:27 -7.40 -4.72 -538.692947 2 1 Converged after 29 iterations. Dipole moment: (-65.364656, -49.246463, -0.746709) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +425.553335 Potential: -591.133900 External: +0.000000 XC: -397.186992 Entropy (-ST): -1.689899 Local: +24.919559 -------------------------- Free energy: -539.537897 Extrapolated: -538.692947 Dipole-layer corrected work functions: 5.685680, 7.951130 eV Fermi level: -6.81841 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.91293 0.48011 0 340 -6.88332 0.43788 0 341 -6.79123 0.28831 0 342 -6.78488 0.27797 1 339 -6.90599 0.47065 1 340 -6.85125 0.38759 1 341 -6.82187 0.33910 1 342 -6.80029 0.30322 No gap Forces in eV/Ang: 0 O 0.00009 0.00444 -0.31519 1 O 0.00022 -0.00352 0.44974 2 O -0.45241 -0.00501 -0.66216 3 O 0.45222 -0.00480 -0.66156 4 O -0.00182 -0.00142 -0.10544 5 O 0.02899 0.04603 0.22251 6 O 0.00005 0.03078 -0.07156 7 O -0.00356 0.02857 -0.07114 8 O 0.03846 0.06881 0.13056 9 O -0.07526 -0.00227 -0.04001 10 O 0.08257 -0.03409 -0.09537 11 O -0.04406 -0.02852 -0.01828 12 O -0.06816 -0.05275 -0.05614 13 O -0.09832 0.09598 0.06015 14 O -0.00053 0.00652 -0.32102 15 O 0.00223 0.00474 0.50251 16 O -0.45064 0.00004 -0.64801 17 O 0.45178 -0.00001 -0.64757 18 O 0.01460 -0.06548 -0.22075 19 O 0.03250 -0.03979 0.26234 20 O -0.05834 -0.00581 -0.02631 21 O 0.05106 -0.00843 -0.03531 22 O 0.01232 -0.13228 0.16708 23 O -0.04776 -0.07684 0.13433 24 O 0.02691 -0.00205 -0.04523 25 O -0.00917 -0.05764 -0.01712 26 O -0.06058 -0.12791 -0.06774 27 O -0.05527 0.18825 -0.03828 28 O 0.04921 -0.02685 0.08346 29 O -0.00091 -0.00285 -0.31285 30 O 0.00406 -0.00275 0.49798 31 O -0.45193 0.00507 -0.66245 32 O 0.45219 0.00491 -0.66180 33 O 0.04245 0.09975 -0.14985 34 O 0.04309 0.03250 0.22328 35 O -0.00150 -0.03051 -0.06639 36 O -0.00266 -0.02565 -0.06812 37 O -0.02960 0.02223 0.19556 38 O -0.00289 0.05687 0.09391 39 O 0.01555 0.02635 0.03520 40 O -0.01220 0.05440 0.08775 41 O -0.10800 0.07751 -0.02622 42 O 0.01761 -0.04109 -0.12184 43 O -0.14155 0.04253 -0.02537 44 O 0.00011 0.00062 1.48283 45 O 0.00062 -0.01164 1.41647 46 O 0.00073 0.01107 1.41851 47 Ru 0.00024 -0.00014 1.62993 48 Ru -0.00033 0.07337 -2.41645 49 Ru 0.00214 0.01370 -0.07419 50 Ru -0.00273 0.06485 -0.41620 51 Ru 0.01808 0.01176 -0.01471 52 Ru -0.03099 0.07862 0.12899 53 Ru -0.07878 -0.05977 0.10832 54 Ru 0.26784 -0.07170 0.23732 55 Ru 0.00035 -0.00513 1.62842 56 Ru -0.00352 -0.00096 -2.37716 57 Ru -0.00740 -0.10686 0.21700 58 Ru -0.00222 0.00611 -0.35540 59 Ru -0.01152 -0.04818 0.13023 60 Ru 0.01840 -0.01889 0.12658 61 Ru 0.11537 -0.06695 0.04491 62 Ru 0.00060 0.00539 1.62655 63 Ru -0.00146 -0.07089 -2.41712 64 Ru -0.01300 0.09285 0.16375 65 Ru -0.00231 -0.08197 -0.42680 66 Ru -0.03612 -0.00047 0.09156 67 Ru -0.00251 -0.01847 0.14795 68 Ru 0.01307 -0.02558 0.12268 69 O -0.00852 0.00200 -0.05187 70 O -0.04716 -0.04225 0.06876 71 O 0.05757 0.04318 0.15637 72 O 0.06775 0.12405 -0.06569 73 Ti -0.07900 0.19177 0.12258 74 Ti 0.03374 -0.19224 0.03084 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197636 0.000050 20.128088 ( 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 -0.011558 -0.017929 23.337622 ( 0.0000, 0.0000, 0.0000) 9 O 3.228400 -0.007421 22.745092 ( 0.0000, 0.0000, 0.0000) 10 O 1.241873 1.553620 21.424925 ( 0.0000, 0.0000, 0.0000) 11 O 5.162379 1.556147 21.405566 ( 0.0000, 0.0000, 0.0000) 12 O 0.042807 0.014412 25.943360 ( 0.0000, 0.0000, 0.0000) 13 O 4.446546 1.504639 24.649310 ( 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 3.194540 3.110205 20.165012 ( 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 -0.008956 3.143292 23.372165 ( 0.0000, 0.0000, 0.0000) 23 O 3.217759 3.106851 22.539619 ( 0.0000, 0.0000, 0.0000) 24 O 1.232458 4.665948 21.407456 ( 0.0000, 0.0000, 0.0000) 25 O 5.174229 4.668803 21.390895 ( 0.0000, 0.0000, 0.0000) 26 O 0.030107 3.090180 25.755384 ( 0.0000, 0.0000, 0.0000) 27 O 4.467168 4.641358 24.754425 ( 0.0000, 0.0000, 0.0000) 28 O 1.944149 4.675804 24.684776 ( 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 3.192664 6.207573 20.161703 ( 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 -0.009126 6.210943 23.367914 ( 0.0000, 0.0000, 0.0000) 38 O 3.217220 6.220637 22.536696 ( 0.0000, 0.0000, 0.0000) 39 O 1.247004 7.777794 21.400080 ( 0.0000, 0.0000, 0.0000) 40 O 5.155757 7.771950 21.378213 ( 0.0000, 0.0000, 0.0000) 41 O 0.035171 6.248858 25.757563 ( 0.0000, 0.0000, 0.0000) 42 O 4.455726 7.823263 24.724142 ( 0.0000, 0.0000, 0.0000) 43 O 1.980268 7.800424 24.633801 ( 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 0.001683 -0.001677 21.396571 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203651 1.510628 21.449724 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202762 -0.000719 24.909763 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001932 1.482782 24.705114 ( 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 0.004639 3.110194 21.420560 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203371 4.662811 21.419909 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.006160 4.670896 24.704180 ( 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 0.004849 6.224793 21.417897 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202461 7.807938 21.443644 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.019973 7.862308 24.724816 ( 0.0000, 0.0000, 0.0000) 69 O 3.191419 6.309956 26.750011 ( 0.0000, 0.0000, 0.0000) 70 O 3.140827 3.016892 26.698677 ( 0.0000, 0.0000, 0.0000) 71 O 3.119857 0.032141 26.579175 ( 0.0000, 0.0000, 0.0000) 72 O 1.950469 1.503410 24.614764 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.209510 6.199809 25.109256 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.183270 3.116182 25.055654 ( 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 12:36:38 -2.50 +inf -539.308257 3 1 iter: 2 12:37:38 -1.62 -2.16 -602.503926 36 1 iter: 3 12:38:37 -2.28 -1.23 -553.911345 36 1 iter: 4 12:39:37 -2.06 -1.54 -538.855043 4 1 iter: 5 12:40:36 -2.85 -2.57 -538.754379 3 1 iter: 6 12:41:36 -3.32 -2.83 -538.721110 3 1 iter: 7 12:42:35 -3.58 -3.12 -538.715483 3 1 iter: 8 12:43:35 -4.48 -3.03 -538.710421 3 1 iter: 9 12:44:35 -4.67 -3.45 -538.711813 3 1 iter: 10 12:45:34 -4.87 -3.39 -538.708085 2 1 iter: 11 12:46:34 -5.20 -3.70 -538.708185 2 1 iter: 12 12:47:34 -5.45 -3.73 -538.708753 2 1 iter: 13 12:48:33 -5.56 -3.63 -538.707042 2 1 iter: 14 12:49:33 -5.67 -4.04 -538.706862 3 1 iter: 15 12:50:30 -6.14 -3.97 -538.706928 3 1 iter: 16 12:51:29 -6.38 -4.19 -538.707007 2 1 iter: 17 12:52:30 -6.53 -4.28 -538.706681 2 1 iter: 18 12:53:29 -6.89 -4.01 -538.706795 2 1 iter: 19 12:54:29 -7.25 -4.21 -538.706812 2 1 iter: 20 12:55:29 -7.32 -4.24 -538.706774 2 1 iter: 21 12:56:29 -7.32 -4.15 -538.706864 2 1 iter: 22 12:57:29 -7.30 -4.32 -538.707012 2 1 iter: 23 12:58:29 -7.50 -4.55 -538.706961 2 1 Converged after 23 iterations. Dipole moment: (-65.508209, -49.828232, -0.747378) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +424.131479 Potential: -589.957415 External: +0.000000 XC: -396.948857 Entropy (-ST): -1.689480 Local: +24.912571 -------------------------- Free energy: -539.551701 Extrapolated: -538.706961 Dipole-layer corrected work functions: 5.686181, 7.953660 eV Fermi level: -6.81992 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.91663 0.48303 0 340 -6.88624 0.43999 0 341 -6.79382 0.29008 0 342 -6.78764 0.28000 1 339 -6.90714 0.47013 1 340 -6.85206 0.38644 1 341 -6.82372 0.33966 1 342 -6.80146 0.30266 No gap Forces in eV/Ang: 0 O 0.00019 0.00368 -0.31348 1 O 0.00038 -0.00230 0.45278 2 O -0.45332 -0.00513 -0.66209 3 O 0.45312 -0.00501 -0.66150 4 O 0.00184 0.02194 -0.03225 5 O 0.02876 0.04231 0.23459 6 O 0.00102 0.03013 -0.07426 7 O -0.00449 0.02861 -0.07381 8 O 0.01103 0.01458 0.15463 9 O -0.02550 -0.03149 -0.07509 10 O 0.03285 -0.04149 -0.10038 11 O -0.03442 -0.04537 -0.02551 12 O -0.06893 0.00553 -0.05754 13 O -0.00210 0.08920 0.05768 14 O -0.00054 0.00619 -0.31817 15 O 0.00196 0.00424 0.50363 16 O -0.45179 0.00007 -0.64789 17 O 0.45280 0.00008 -0.64745 18 O 0.01751 -0.05722 -0.14872 19 O 0.03445 -0.04312 0.28305 20 O -0.05799 -0.00470 -0.03007 21 O 0.05150 -0.00658 -0.03764 22 O 0.02286 -0.07003 0.15851 23 O -0.01370 -0.04244 -0.00611 24 O 0.02193 0.00371 -0.02683 25 O -0.02322 -0.03159 -0.01008 26 O -0.04244 -0.15365 -0.05216 27 O 0.05154 0.17526 -0.04305 28 O -0.09094 -0.01604 0.05030 29 O -0.00063 -0.00296 -0.31130 30 O 0.00354 -0.00254 0.50125 31 O -0.45305 0.00519 -0.66229 32 O 0.45319 0.00511 -0.66175 33 O 0.03276 0.10058 -0.12881 34 O 0.04041 0.03453 0.22911 35 O -0.00125 -0.03236 -0.07008 36 O -0.00252 -0.02903 -0.07089 37 O -0.01443 0.02587 0.19002 38 O 0.01288 0.04536 0.00662 39 O 0.00600 0.02185 0.02574 40 O -0.00648 0.04082 0.07435 41 O -0.08073 0.04824 -0.07660 42 O 0.04825 -0.04766 -0.10632 43 O -0.16027 0.06859 -0.01412 44 O 0.00023 0.00048 1.47356 45 O 0.00037 -0.01107 1.40751 46 O 0.00082 0.01141 1.40877 47 Ru 0.00025 -0.00026 1.63520 48 Ru -0.00029 0.07257 -2.42454 49 Ru 0.00154 0.00757 -0.05768 50 Ru -0.00280 0.07052 -0.41471 51 Ru 0.00636 0.01217 0.00093 52 Ru -0.00195 0.04876 0.06755 53 Ru -0.04960 -0.08564 0.10395 54 Ru 0.20798 -0.04410 0.17516 55 Ru 0.00039 -0.00544 1.63342 56 Ru -0.00308 -0.00062 -2.38447 57 Ru -0.00673 -0.10525 0.22038 58 Ru -0.00265 0.00009 -0.35090 59 Ru -0.01382 -0.03400 0.11675 60 Ru 0.01428 -0.01669 0.12174 61 Ru 0.04914 -0.07091 0.06187 62 Ru 0.00059 0.00577 1.63170 63 Ru -0.00150 -0.07092 -2.42517 64 Ru -0.01194 0.09156 0.19005 65 Ru -0.00263 -0.07946 -0.42567 66 Ru -0.02933 -0.00128 0.10697 67 Ru -0.00023 -0.00944 0.08767 68 Ru 0.00439 -0.00878 0.09955 69 O -0.01172 0.02988 0.03346 70 O -0.03894 -0.04377 0.04796 71 O 0.04558 0.01565 0.18642 72 O -0.04799 0.09898 -0.07162 73 Ti 0.01619 0.07957 0.05298 74 Ti 0.04829 -0.06203 0.08391 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197632 -0.000522 20.125260 ( 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 -0.009709 -0.015347 23.341403 ( 0.0000, 0.0000, 0.0000) 9 O 3.225685 -0.006992 22.746549 ( 0.0000, 0.0000, 0.0000) 10 O 1.244566 1.553045 21.422534 ( 0.0000, 0.0000, 0.0000) 11 O 5.160905 1.555776 21.405434 ( 0.0000, 0.0000, 0.0000) 12 O 0.038046 0.011147 25.949149 ( 0.0000, 0.0000, 0.0000) 13 O 4.443698 1.505423 24.652966 ( 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 3.195329 3.109024 20.160101 ( 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 -0.008931 3.138523 23.378221 ( 0.0000, 0.0000, 0.0000) 23 O 3.215599 3.104868 22.542862 ( 0.0000, 0.0000, 0.0000) 24 O 1.232880 4.665421 21.406570 ( 0.0000, 0.0000, 0.0000) 25 O 5.175046 4.666261 21.390814 ( 0.0000, 0.0000, 0.0000) 26 O 0.025725 3.086452 25.753508 ( 0.0000, 0.0000, 0.0000) 27 O 4.464522 4.648419 24.755981 ( 0.0000, 0.0000, 0.0000) 28 O 1.947413 4.674899 24.689701 ( 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 3.194156 6.209610 20.158730 ( 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 -0.010345 6.210423 23.374028 ( 0.0000, 0.0000, 0.0000) 38 O 3.217556 6.221896 22.538555 ( 0.0000, 0.0000, 0.0000) 39 O 1.247163 7.778317 21.402649 ( 0.0000, 0.0000, 0.0000) 40 O 5.155817 7.773452 21.381963 ( 0.0000, 0.0000, 0.0000) 41 O 0.031030 6.251718 25.758681 ( 0.0000, 0.0000, 0.0000) 42 O 4.453263 7.823829 24.721395 ( 0.0000, 0.0000, 0.0000) 43 O 1.976074 7.803135 24.633569 ( 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 0.002517 -0.000698 21.395995 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202920 1.511768 21.453664 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201067 -0.000961 24.916786 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003864 1.476921 24.714075 ( 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 0.005026 3.108207 21.425048 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204315 4.662079 21.423257 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.008560 4.669364 24.706271 ( 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 0.004079 6.224579 21.420487 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202540 7.808732 21.448850 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.017891 7.862776 24.728309 ( 0.0000, 0.0000, 0.0000) 69 O 3.189587 6.311777 26.755457 ( 0.0000, 0.0000, 0.0000) 70 O 3.143460 3.017309 26.706251 ( 0.0000, 0.0000, 0.0000) 71 O 3.125807 0.030664 26.587984 ( 0.0000, 0.0000, 0.0000) 72 O 1.954911 1.505995 24.614385 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.206078 6.206961 25.115311 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.186135 3.109622 25.062004 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:00:41 -2.34 +inf -538.782150 4 1 iter: 2 13:01:41 -2.63 -2.71 -542.343575 3 1 iter: 3 13:02:40 -2.83 -1.84 -538.845062 3 1 iter: 4 13:03:40 -3.43 -2.52 -538.738435 3 1 iter: 5 13:04:40 -4.27 -3.06 -538.726245 3 1 iter: 6 13:05:40 -4.75 -3.41 -538.726309 3 1 iter: 7 13:06:40 -4.76 -3.43 -538.724215 3 1 iter: 8 13:07:40 -5.00 -3.52 -538.723736 2 1 iter: 9 13:08:39 -5.26 -3.64 -538.724310 2 1 iter: 10 13:09:39 -5.40 -3.58 -538.722691 2 1 iter: 11 13:10:39 -5.52 -3.56 -538.723301 2 1 iter: 12 13:11:38 -5.49 -3.87 -538.722705 3 1 iter: 13 13:12:37 -5.85 -3.81 -538.722617 3 1 iter: 14 13:13:37 -6.23 -3.95 -538.722637 2 1 iter: 15 13:14:37 -6.56 -3.97 -538.722824 2 1 iter: 16 13:15:36 -6.92 -4.18 -538.722687 2 1 iter: 17 13:16:35 -6.63 -4.00 -538.723145 2 1 iter: 18 13:17:35 -6.84 -4.32 -538.722933 2 1 iter: 19 13:18:34 -6.89 -4.38 -538.723069 2 1 iter: 20 13:19:34 -7.10 -4.48 -538.723041 2 1 iter: 21 13:20:33 -6.95 -4.59 -538.723229 2 1 iter: 22 13:21:32 -7.19 -4.37 -538.723034 2 1 iter: 23 13:22:31 -7.25 -4.75 -538.723152 2 1 iter: 24 13:23:31 -7.59 -4.60 -538.722982 2 1 Converged after 24 iterations. Dipole moment: (-65.196955, -49.734738, -0.746358) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +422.936600 Potential: -589.007637 External: +0.000000 XC: -396.714231 Entropy (-ST): -1.686615 Local: +24.905593 -------------------------- Free energy: -539.566290 Extrapolated: -538.722982 Dipole-layer corrected work functions: 5.686411, 7.950797 eV Fermi level: -6.81860 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.91866 0.48745 0 340 -6.88569 0.44113 0 341 -6.79474 0.29374 0 342 -6.78652 0.28031 1 339 -6.90542 0.46957 1 340 -6.85038 0.38585 1 341 -6.82346 0.34142 1 342 -6.79971 0.30194 No gap Forces in eV/Ang: 0 O 0.00013 0.00273 -0.31803 1 O 0.00036 -0.00120 0.45172 2 O -0.45316 -0.00563 -0.66270 3 O 0.45288 -0.00556 -0.66216 4 O 0.00267 0.02398 0.07228 5 O 0.02921 0.03801 0.24111 6 O 0.00550 0.02900 -0.08193 7 O -0.00853 0.02801 -0.08072 8 O 0.02579 0.03069 0.11381 9 O -0.01550 -0.02040 -0.04044 10 O -0.00782 -0.03601 -0.07346 11 O -0.00642 -0.03949 -0.00472 12 O -0.02834 0.01299 0.00078 13 O 0.06609 0.03568 0.05848 14 O -0.00048 0.00593 -0.31905 15 O 0.00145 0.00241 0.50238 16 O -0.45158 -0.00003 -0.64810 17 O 0.45250 0.00003 -0.64782 18 O 0.02225 -0.01549 0.00798 19 O 0.03556 -0.04950 0.30833 20 O -0.05631 -0.00354 -0.03585 21 O 0.05088 -0.00497 -0.04179 22 O 0.05181 -0.03160 0.07116 23 O -0.01750 -0.01495 -0.00602 24 O 0.00540 0.00217 0.01326 25 O -0.01371 -0.01775 0.01911 26 O -0.00891 -0.13143 0.04766 27 O 0.11698 0.11565 -0.04280 28 O -0.13614 0.00389 0.05058 29 O -0.00040 -0.00326 -0.31344 30 O 0.00288 -0.00108 0.50160 31 O -0.45306 0.00578 -0.66275 32 O 0.45296 0.00572 -0.66233 33 O 0.03163 0.06189 -0.01371 34 O 0.03767 0.03934 0.25949 35 O 0.00190 -0.03196 -0.07816 36 O -0.00520 -0.02979 -0.07795 37 O 0.00653 0.01588 0.12097 38 O 0.00996 0.02320 -0.00218 39 O -0.01180 0.00880 0.03348 40 O 0.00674 0.02574 0.07595 41 O -0.05437 0.01159 -0.02100 42 O 0.02779 -0.03398 -0.09258 43 O -0.10688 0.05518 0.02050 44 O 0.00020 0.00063 1.48066 45 O 0.00029 -0.01262 1.41525 46 O 0.00086 0.01310 1.41596 47 Ru 0.00031 -0.00006 1.63134 48 Ru -0.00006 0.07222 -2.42762 49 Ru 0.00144 0.00379 -0.04976 50 Ru -0.00286 0.08322 -0.40677 51 Ru -0.00673 0.00191 0.03231 52 Ru 0.01680 -0.01351 -0.03510 53 Ru 0.00977 -0.04023 0.14807 54 Ru 0.06171 0.00112 0.05482 55 Ru 0.00033 -0.00654 1.62838 56 Ru -0.00258 -0.00023 -2.38666 57 Ru -0.00498 -0.10891 0.21106 58 Ru -0.00303 -0.00494 -0.33489 59 Ru -0.01232 -0.00489 0.06729 60 Ru 0.00027 0.00844 0.02786 61 Ru -0.03786 -0.04175 0.04055 62 Ru 0.00057 0.00661 1.62671 63 Ru -0.00117 -0.07138 -2.42739 64 Ru -0.00956 0.09564 0.19526 65 Ru -0.00308 -0.08493 -0.41755 66 Ru -0.00804 -0.00690 0.08685 67 Ru -0.00087 0.01388 -0.01775 68 Ru -0.01862 -0.03167 0.04064 69 O -0.01985 0.03911 0.03272 70 O 0.00326 -0.05588 0.02443 71 O 0.04340 0.01371 0.09125 72 O -0.08471 0.04178 -0.02030 73 Ti 0.04393 -0.03852 0.01472 74 Ti 0.08103 0.10822 0.09548 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197531 -0.000880 20.125822 ( 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 -0.007498 -0.011133 23.345380 ( 0.0000, 0.0000, 0.0000) 9 O 3.223145 -0.006201 22.749462 ( 0.0000, 0.0000, 0.0000) 10 O 1.246896 1.552645 21.421278 ( 0.0000, 0.0000, 0.0000) 11 O 5.159987 1.555727 21.405803 ( 0.0000, 0.0000, 0.0000) 12 O 0.033543 0.007006 25.960194 ( 0.0000, 0.0000, 0.0000) 13 O 4.442615 1.505036 24.658206 ( 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 3.196194 3.108418 20.158844 ( 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 -0.007855 3.134193 23.383846 ( 0.0000, 0.0000, 0.0000) 23 O 3.213545 3.102979 22.547657 ( 0.0000, 0.0000, 0.0000) 24 O 1.233581 4.664714 21.406635 ( 0.0000, 0.0000, 0.0000) 25 O 5.176152 4.663624 21.391276 ( 0.0000, 0.0000, 0.0000) 26 O 0.022044 3.081862 25.751995 ( 0.0000, 0.0000, 0.0000) 27 O 4.463844 4.655432 24.760159 ( 0.0000, 0.0000, 0.0000) 28 O 1.947178 4.674031 24.698157 ( 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 3.195799 6.211131 20.158804 ( 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 -0.011283 6.208362 23.379902 ( 0.0000, 0.0000, 0.0000) 38 O 3.218344 6.222759 22.541484 ( 0.0000, 0.0000, 0.0000) 39 O 1.247135 7.778727 21.406228 ( 0.0000, 0.0000, 0.0000) 40 O 5.156325 7.774787 21.386169 ( 0.0000, 0.0000, 0.0000) 41 O 0.026663 6.254915 25.760228 ( 0.0000, 0.0000, 0.0000) 42 O 4.451057 7.823806 24.719006 ( 0.0000, 0.0000, 0.0000) 43 O 1.970658 7.806852 24.635216 ( 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 0.003294 0.000439 21.395969 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203106 1.511990 21.457623 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199753 -0.001679 24.927869 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007870 1.469498 24.723431 ( 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 0.005680 3.106688 21.429584 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205461 4.661425 21.427980 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.008222 4.668341 24.707912 ( 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 0.003911 6.224079 21.422728 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202854 7.809709 21.454121 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.014577 7.864034 24.731924 ( 0.0000, 0.0000, 0.0000) 69 O 3.185926 6.316446 26.763865 ( 0.0000, 0.0000, 0.0000) 70 O 3.150770 3.019321 26.717342 ( 0.0000, 0.0000, 0.0000) 71 O 3.134525 0.028221 26.598872 ( 0.0000, 0.0000, 0.0000) 72 O 1.956395 1.507273 24.621744 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200903 6.211865 25.124597 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.190046 3.107574 25.073296 ( 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 13:25:42 -2.20 +inf -538.894492 3 1 iter: 2 13:26:40 -2.17 -2.46 -555.019386 3 1 iter: 3 13:27:40 -2.35 -1.50 -538.768578 4 1 iter: 4 13:28:39 -3.02 -2.90 -538.757716 3 1 iter: 5 13:29:39 -3.57 -2.85 -538.744001 3 1 iter: 6 13:30:38 -4.25 -3.15 -538.740129 3 1 iter: 7 13:31:38 -4.74 -3.15 -538.737878 3 1 iter: 8 13:32:37 -4.68 -3.42 -538.738823 3 1 iter: 9 13:33:36 -4.92 -3.34 -538.734447 3 1 iter: 10 13:34:36 -5.04 -3.54 -538.734277 3 1 iter: 11 13:35:35 -5.21 -3.67 -538.733684 2 1 iter: 12 13:36:34 -5.17 -3.74 -538.733768 3 1 iter: 13 13:37:34 -5.19 -3.84 -538.733001 3 1 iter: 14 13:38:34 -5.66 -3.76 -538.733347 2 1 iter: 15 13:39:33 -5.93 -4.11 -538.733082 2 1 iter: 16 13:40:32 -6.29 -3.74 -538.732991 2 1 iter: 17 13:41:31 -6.45 -3.90 -538.733023 2 1 iter: 18 13:42:31 -6.48 -3.84 -538.733095 2 1 iter: 19 13:43:30 -6.53 -3.93 -538.733099 2 1 iter: 20 13:44:30 -5.94 -3.98 -538.734139 2 1 iter: 21 13:45:29 -6.41 -3.95 -538.733284 2 1 iter: 22 13:46:28 -6.71 -4.27 -538.733566 2 1 iter: 23 13:47:27 -7.23 -4.60 -538.733506 2 1 iter: 24 13:48:27 -7.51 -4.81 -538.733544 2 1 Converged after 24 iterations. Dipole moment: (-64.795969, -49.667994, -0.745446) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +421.324896 Potential: -587.696275 External: +0.000000 XC: -396.421109 Entropy (-ST): -1.683195 Local: +24.900542 -------------------------- Free energy: -539.575141 Extrapolated: -538.733544 Dipole-layer corrected work functions: 5.685670, 7.947288 eV Fermi level: -6.81648 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.91726 0.48840 0 340 -6.88680 0.44593 0 341 -6.79403 0.29607 0 342 -6.78432 0.28019 1 339 -6.90352 0.46989 1 340 -6.84809 0.38558 1 341 -6.82221 0.34289 1 342 -6.79770 0.30213 No gap Forces in eV/Ang: 0 O 0.00017 0.00179 -0.31782 1 O 0.00053 -0.00013 0.45609 2 O -0.45302 -0.00504 -0.66164 3 O 0.45272 -0.00504 -0.66115 4 O 0.00630 0.02350 0.09472 5 O 0.02911 0.03249 0.25435 6 O 0.00655 0.02756 -0.08552 7 O -0.00924 0.02758 -0.08390 8 O 0.03102 0.03338 0.10558 9 O -0.01417 -0.01579 -0.01101 10 O -0.03864 -0.03278 -0.04874 11 O 0.01314 -0.03784 0.01111 12 O -0.01193 0.00864 0.02813 13 O 0.08099 0.00421 0.07048 14 O -0.00042 0.00597 -0.31741 15 O 0.00097 0.00260 0.50464 16 O -0.45157 -0.00000 -0.64676 17 O 0.45229 0.00013 -0.64661 18 O 0.01876 0.00934 0.07360 19 O 0.03704 -0.05439 0.33269 20 O -0.05650 -0.00234 -0.03964 21 O 0.05222 -0.00329 -0.04288 22 O 0.05761 -0.01098 0.02179 23 O -0.02884 0.01376 -0.00229 24 O -0.00830 0.00549 0.04387 25 O -0.01189 -0.00036 0.04905 26 O -0.01661 -0.11481 0.12194 27 O 0.10777 0.09346 -0.02142 28 O -0.13283 0.00659 0.07894 29 O -0.00015 -0.00364 -0.31310 30 O 0.00220 -0.00151 0.50486 31 O -0.45306 0.00516 -0.66160 32 O 0.45277 0.00512 -0.66132 33 O 0.02177 0.03426 0.02792 34 O 0.03634 0.04383 0.28345 35 O 0.00251 -0.03128 -0.08212 36 O -0.00506 -0.03064 -0.08032 37 O 0.03991 0.02454 0.04951 38 O 0.00267 0.00980 -0.02137 39 O -0.02352 -0.00443 0.04019 40 O 0.01651 0.01779 0.07832 41 O -0.04955 -0.02086 0.02294 42 O -0.01010 -0.02727 -0.06407 43 O -0.04811 0.06378 0.06361 44 O 0.00014 0.00057 1.48273 45 O 0.00006 -0.01167 1.41720 46 O 0.00093 0.01241 1.41716 47 Ru 0.00039 -0.00013 1.63295 48 Ru 0.00022 0.07286 -2.42324 49 Ru 0.00064 0.00066 -0.02485 50 Ru -0.00298 0.09575 -0.39633 51 Ru -0.01384 -0.00699 0.05320 52 Ru 0.02310 -0.03693 -0.08576 53 Ru 0.03805 0.00783 0.11387 54 Ru -0.04225 0.04482 -0.01221 55 Ru 0.00033 -0.00514 1.62937 56 Ru -0.00190 0.00053 -2.38525 57 Ru -0.00362 -0.10815 0.22342 58 Ru -0.00390 -0.01014 -0.31903 59 Ru -0.00483 0.00923 0.02044 60 Ru -0.00943 0.01717 -0.02695 61 Ru -0.05923 -0.03035 0.03460 62 Ru 0.00057 0.00523 1.62788 63 Ru -0.00088 -0.07325 -2.42300 64 Ru -0.00730 0.09598 0.21951 65 Ru -0.00419 -0.09047 -0.40691 66 Ru 0.00573 -0.00733 0.07559 67 Ru -0.00010 0.02349 -0.07459 68 Ru -0.02447 -0.03736 0.00510 69 O -0.03071 0.01272 0.03373 70 O 0.01214 -0.05555 0.00115 71 O 0.01849 -0.01604 0.06612 72 O -0.05974 0.01260 0.00763 73 Ti 0.07538 -0.10047 -0.02608 74 Ti 0.06843 0.18335 0.05453 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197496 -0.001090 20.128417 ( 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 -0.003870 -0.005035 23.351739 ( 0.0000, 0.0000, 0.0000) 9 O 3.219403 -0.005196 22.752988 ( 0.0000, 0.0000, 0.0000) 10 O 1.248890 1.551790 21.419177 ( 0.0000, 0.0000, 0.0000) 11 O 5.159201 1.555216 21.406756 ( 0.0000, 0.0000, 0.0000) 12 O 0.027983 0.001389 25.974064 ( 0.0000, 0.0000, 0.0000) 13 O 4.443428 1.503796 24.665690 ( 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 3.197480 3.108250 20.159400 ( 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 -0.005304 3.128477 23.390375 ( 0.0000, 0.0000, 0.0000) 23 O 3.209991 3.101298 22.553486 ( 0.0000, 0.0000, 0.0000) 24 O 1.234137 4.663897 21.407766 ( 0.0000, 0.0000, 0.0000) 25 O 5.177350 4.660377 21.393233 ( 0.0000, 0.0000, 0.0000) 26 O 0.017283 3.075069 25.752929 ( 0.0000, 0.0000, 0.0000) 27 O 4.465373 4.665196 24.764730 ( 0.0000, 0.0000, 0.0000) 28 O 1.944351 4.672980 24.709799 ( 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 3.198078 6.213081 20.160239 ( 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 -0.011385 6.206272 23.386875 ( 0.0000, 0.0000, 0.0000) 38 O 3.219169 6.223651 22.544417 ( 0.0000, 0.0000, 0.0000) 39 O 1.246467 7.778955 21.411496 ( 0.0000, 0.0000, 0.0000) 40 O 5.157337 7.776694 21.392955 ( 0.0000, 0.0000, 0.0000) 41 O 0.020346 6.258037 25.763376 ( 0.0000, 0.0000, 0.0000) 42 O 4.448096 7.824008 24.714870 ( 0.0000, 0.0000, 0.0000) 43 O 1.963577 7.812732 24.638508 ( 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 0.003950 0.001745 21.397156 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203755 1.511658 21.460833 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198804 -0.001924 24.942190 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011844 1.461613 24.734218 ( 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 0.006497 3.105039 21.435013 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206601 4.660814 21.433474 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.006987 4.666773 24.710576 ( 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 0.003910 6.223270 21.426320 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203170 7.811240 21.459311 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.010185 7.864681 24.736108 ( 0.0000, 0.0000, 0.0000) 69 O 3.181132 6.321560 26.773626 ( 0.0000, 0.0000, 0.0000) 70 O 3.159066 3.019988 26.729605 ( 0.0000, 0.0000, 0.0000) 71 O 3.144547 0.025497 26.612705 ( 0.0000, 0.0000, 0.0000) 72 O 1.957092 1.508824 24.630638 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.195771 6.215648 25.134819 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.196125 3.109197 25.086800 ( 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 13:50:37 -2.02 +inf -540.083490 3 1 iter: 2 13:51:37 -1.24 -2.00 -670.905785 33 1 iter: 3 13:52:36 -1.77 -1.09 -557.057194 37 1 iter: 4 13:53:35 -1.71 -1.51 -538.881312 37 1 iter: 5 13:54:35 -2.56 -2.56 -538.786398 3 1 iter: 6 13:55:35 -3.00 -2.87 -538.768807 3 1 iter: 7 13:56:34 -3.38 -2.98 -538.783764 3 1 iter: 8 13:57:34 -4.09 -2.78 -538.755784 3 1 iter: 9 13:58:33 -3.83 -3.17 -538.776115 3 1 iter: 10 13:59:33 -4.25 -2.87 -538.747825 3 1 iter: 11 14:00:32 -4.50 -3.33 -538.745780 3 1 iter: 12 14:01:31 -4.58 -3.43 -538.747334 3 1 iter: 13 14:02:31 -4.75 -3.32 -538.742922 3 1 iter: 14 14:03:30 -4.83 -3.64 -538.743079 3 1 iter: 15 14:04:30 -5.16 -3.67 -538.743307 3 1 iter: 16 14:05:30 -5.15 -3.73 -538.742472 2 1 iter: 17 14:06:30 -5.29 -3.78 -538.742346 2 1 iter: 18 14:07:30 -5.61 -3.66 -538.742505 2 1 iter: 19 14:08:30 -5.95 -4.01 -538.742287 2 1 iter: 20 14:09:30 -6.13 -3.82 -538.742468 2 1 iter: 21 14:10:30 -5.89 -3.98 -538.742603 3 1 iter: 22 14:11:30 -6.15 -4.26 -538.742729 2 1 iter: 23 14:12:30 -6.29 -4.43 -538.742678 2 1 iter: 24 14:13:30 -6.35 -4.45 -538.743040 2 1 iter: 25 14:14:30 -6.89 -4.25 -538.742910 2 1 iter: 26 14:15:31 -7.14 -4.45 -538.742994 2 1 iter: 27 14:16:31 -6.83 -4.39 -538.742913 2 1 iter: 28 14:17:31 -6.90 -4.66 -538.742900 2 1 iter: 29 14:18:35 -6.95 -4.77 -538.742810 2 1 iter: 30 14:19:37 -7.59 -4.89 -538.742863 2 1 Converged after 30 iterations. Dipole moment: (-64.309242, -49.676847, -0.743211) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +419.294074 Potential: -586.038020 External: +0.000000 XC: -396.054372 Entropy (-ST): -1.681593 Local: +24.896251 -------------------------- Free energy: -539.583659 Extrapolated: -538.742863 Dipole-layer corrected work functions: 5.686212, 7.941049 eV Fermi level: -6.81363 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.91486 0.48897 0 340 -6.88815 0.45208 0 341 -6.79181 0.29711 0 342 -6.78082 0.27913 1 339 -6.90079 0.47005 1 340 -6.84481 0.38488 1 341 -6.81996 0.34387 1 342 -6.79462 0.30174 No gap Forces in eV/Ang: 0 O 0.00027 0.00069 -0.32048 1 O 0.00081 0.00136 0.46170 2 O -0.45269 -0.00511 -0.66236 3 O 0.45236 -0.00523 -0.66196 4 O 0.01023 0.01815 0.06840 5 O 0.02687 0.02374 0.27735 6 O 0.00639 0.02541 -0.08668 7 O -0.00855 0.02679 -0.08437 8 O 0.01242 0.01631 0.07297 9 O -0.03206 -0.00083 0.03338 10 O -0.05647 -0.02759 -0.01604 11 O 0.02730 -0.03196 0.02379 12 O -0.02371 0.02623 0.00186 13 O 0.05208 -0.01454 0.10091 14 O -0.00032 0.00517 -0.31718 15 O 0.00022 0.00175 0.50795 16 O -0.45136 -0.00004 -0.64742 17 O 0.45177 0.00019 -0.64746 18 O 0.00982 0.02664 0.09737 19 O 0.03712 -0.05747 0.36235 20 O -0.05622 -0.00107 -0.04265 21 O 0.05372 -0.00154 -0.04198 22 O 0.03614 0.01219 -0.02189 23 O -0.03073 0.04370 0.00939 24 O -0.01787 0.01033 0.06437 25 O -0.02103 0.02244 0.08913 26 O -0.02129 -0.06289 0.17340 27 O 0.03464 0.02872 -0.00299 28 O -0.06450 0.00472 0.10404 29 O 0.00021 -0.00327 -0.31482 30 O 0.00121 -0.00108 0.50918 31 O -0.45277 0.00523 -0.66212 32 O 0.45229 0.00522 -0.66211 33 O 0.00557 0.00398 0.04290 34 O 0.03390 0.04798 0.31922 35 O 0.00234 -0.02915 -0.08470 36 O -0.00359 -0.03031 -0.08056 37 O 0.05796 0.02333 -0.01201 38 O -0.00918 -0.00086 -0.02718 39 O -0.02570 -0.01943 0.02922 40 O 0.03433 0.00618 0.08514 41 O -0.02903 -0.05753 0.05103 42 O -0.04587 -0.02770 -0.01299 43 O 0.03857 0.03548 0.11463 44 O 0.00009 0.00076 1.48153 45 O -0.00032 -0.01251 1.41679 46 O 0.00103 0.01309 1.41594 47 Ru 0.00044 -0.00007 1.63221 48 Ru 0.00069 0.07172 -2.42533 49 Ru -0.00101 -0.00279 0.00296 50 Ru -0.00262 0.10779 -0.38417 51 Ru -0.01015 -0.01603 0.06802 52 Ru 0.01162 -0.03537 -0.09534 53 Ru 0.04403 0.06307 0.04092 54 Ru -0.12208 0.07624 -0.06015 55 Ru 0.00031 -0.00524 1.62772 56 Ru -0.00084 0.00150 -2.38814 57 Ru -0.00145 -0.10668 0.24260 58 Ru -0.00546 -0.01525 -0.30185 59 Ru 0.00472 0.01462 -0.03096 60 Ru -0.01962 0.02025 -0.08312 61 Ru -0.04884 -0.01883 0.03597 62 Ru 0.00054 0.00524 1.62654 63 Ru -0.00057 -0.07374 -2.42516 64 Ru -0.00368 0.09729 0.24766 65 Ru -0.00555 -0.09515 -0.39434 66 Ru 0.01503 -0.00421 0.05872 67 Ru -0.00061 0.02619 -0.09869 68 Ru -0.02083 -0.02580 -0.01355 69 O 0.01134 -0.00232 -0.01894 70 O 0.03409 -0.04225 0.00966 71 O 0.01644 -0.02625 0.07537 72 O 0.02308 -0.01342 0.05685 73 Ti 0.08525 -0.11268 -0.07026 74 Ti 0.02869 0.17632 -0.01963 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197661 -0.000845 20.131127 ( 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 -0.001427 -0.001066 23.357171 ( 0.0000, 0.0000, 0.0000) 9 O 3.216353 -0.004646 22.755336 ( 0.0000, 0.0000, 0.0000) 10 O 1.249112 1.550651 21.417280 ( 0.0000, 0.0000, 0.0000) 11 O 5.159134 1.554194 21.407725 ( 0.0000, 0.0000, 0.0000) 12 O 0.024040 -0.001462 25.981572 ( 0.0000, 0.0000, 0.0000) 13 O 4.445100 1.502912 24.672099 ( 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 3.198466 3.108533 20.161168 ( 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 -0.003025 3.125071 23.394113 ( 0.0000, 0.0000, 0.0000) 23 O 3.207150 3.101071 22.556918 ( 0.0000, 0.0000, 0.0000) 24 O 1.234171 4.663617 21.409561 ( 0.0000, 0.0000, 0.0000) 25 O 5.177552 4.658777 21.396152 ( 0.0000, 0.0000, 0.0000) 26 O 0.014031 3.069668 25.756700 ( 0.0000, 0.0000, 0.0000) 27 O 4.467370 4.671808 24.766923 ( 0.0000, 0.0000, 0.0000) 28 O 1.941088 4.672389 24.718470 ( 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 3.199625 6.214564 20.161614 ( 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 -0.010417 6.205591 23.391256 ( 0.0000, 0.0000, 0.0000) 38 O 3.219455 6.224254 22.545507 ( 0.0000, 0.0000, 0.0000) 39 O 1.245572 7.778768 21.415182 ( 0.0000, 0.0000, 0.0000) 40 O 5.158586 7.778068 21.398888 ( 0.0000, 0.0000, 0.0000) 41 O 0.015870 6.258833 25.766033 ( 0.0000, 0.0000, 0.0000) 42 O 4.445846 7.823629 24.711723 ( 0.0000, 0.0000, 0.0000) 43 O 1.959651 7.817001 24.642477 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004163 0.002248 21.399216 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204307 1.511027 21.461145 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198815 -0.001114 24.951379 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012841 1.458450 24.739834 ( 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 0.006994 3.104232 21.437940 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206908 4.660761 21.435554 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.005660 4.665291 24.713089 ( 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 0.004083 6.222699 21.429809 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203306 7.812560 21.460834 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.007360 7.864426 24.738637 ( 0.0000, 0.0000, 0.0000) 69 O 3.178797 6.324387 26.778380 ( 0.0000, 0.0000, 0.0000) 70 O 3.164102 3.019078 26.736708 ( 0.0000, 0.0000, 0.0000) 71 O 3.150634 0.023803 26.622573 ( 0.0000, 0.0000, 0.0000) 72 O 1.957659 1.509799 24.636253 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.194389 6.215960 25.139498 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.200426 3.113441 25.094189 ( 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 14:21:50 -2.45 +inf -539.148552 3 1 iter: 2 14:22:49 -1.81 -2.26 -581.452766 35 1 iter: 3 14:23:50 -2.31 -1.29 -545.025423 4 1 iter: 4 14:24:50 -2.22 -1.73 -538.784725 4 1 iter: 5 14:25:49 -3.17 -2.84 -538.760584 3 1 iter: 6 14:26:49 -3.69 -3.15 -538.754464 3 1 iter: 7 14:27:49 -4.09 -3.24 -538.755279 3 1 iter: 8 14:28:48 -4.71 -3.21 -538.754657 3 1 iter: 9 14:29:48 -4.53 -3.35 -538.752256 3 1 iter: 10 14:30:48 -4.67 -3.36 -538.750071 2 1 iter: 11 14:31:47 -4.91 -3.55 -538.751987 2 1 iter: 12 14:32:47 -5.16 -3.35 -538.749000 2 1 iter: 13 14:33:47 -5.20 -3.65 -538.748203 3 1 iter: 14 14:34:47 -5.46 -3.86 -538.748641 3 1 iter: 15 14:35:46 -5.40 -3.79 -538.747649 2 1 iter: 16 14:36:46 -5.59 -4.07 -538.747592 2 1 iter: 17 14:37:45 -5.96 -3.99 -538.747833 2 1 iter: 18 14:38:45 -6.08 -4.14 -538.747406 2 1 iter: 19 14:39:45 -6.52 -3.98 -538.747508 2 1 iter: 20 14:40:44 -6.65 -4.13 -538.747579 2 1 iter: 21 14:41:44 -6.76 -4.34 -538.747541 2 1 iter: 22 14:42:44 -6.65 -4.42 -538.747639 2 1 iter: 23 14:43:44 -6.61 -4.67 -538.747904 2 1 iter: 24 14:44:44 -7.17 -4.30 -538.747673 2 1 iter: 25 14:45:43 -7.50 -4.80 -538.747750 2 1 Converged after 25 iterations. Dipole moment: (-63.943553, -49.799074, -0.742520) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.902032 Potential: -584.908257 External: +0.000000 XC: -395.802461 Entropy (-ST): -1.682424 Local: +24.902149 -------------------------- Free energy: -539.588962 Extrapolated: -538.747750 Dipole-layer corrected work functions: 5.685821, 7.938563 eV Fermi level: -6.81219 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.91299 0.48841 0 340 -6.88864 0.45488 0 341 -6.78924 0.29525 0 342 -6.77920 0.27885 1 339 -6.89971 0.47055 1 340 -6.84342 0.38496 1 341 -6.81874 0.34424 1 342 -6.79341 0.30212 No gap Forces in eV/Ang: 0 O 0.00040 0.00015 -0.31997 1 O 0.00093 0.00210 0.46498 2 O -0.45264 -0.00494 -0.66205 3 O 0.45226 -0.00514 -0.66175 4 O 0.01170 0.00741 0.00815 5 O 0.02378 0.01625 0.29976 6 O 0.00484 0.02438 -0.08434 7 O -0.00652 0.02658 -0.08143 8 O -0.02061 -0.01844 -0.01957 9 O -0.04759 0.01170 0.04940 10 O -0.04437 -0.01830 0.00659 11 O 0.02519 -0.02163 0.02756 12 O -0.01822 0.02895 -0.02708 13 O 0.00390 -0.01044 0.10974 14 O -0.00024 0.00438 -0.31587 15 O -0.00038 0.00195 0.50962 16 O -0.45130 -0.00012 -0.64710 17 O 0.45145 0.00018 -0.64729 18 O 0.00294 0.02660 0.06565 19 O 0.03575 -0.05663 0.38084 20 O -0.05654 -0.00049 -0.04235 21 O 0.05545 -0.00075 -0.03850 22 O 0.01002 0.02183 -0.02925 23 O -0.00944 0.04383 -0.01999 24 O -0.01534 0.01217 0.05709 25 O -0.03135 0.03323 0.11585 26 O -0.01012 0.02442 0.15118 27 O -0.02817 -0.02414 0.00029 28 O 0.02652 0.00603 0.08653 29 O 0.00045 -0.00286 -0.31454 30 O 0.00049 -0.00153 0.51102 31 O -0.45262 0.00509 -0.66160 32 O 0.45204 0.00509 -0.66181 33 O -0.00357 -0.01312 0.02948 34 O 0.03114 0.04932 0.35084 35 O 0.00159 -0.02699 -0.08378 36 O -0.00172 -0.02912 -0.07793 37 O 0.05339 0.00659 -0.01618 38 O -0.01884 -0.00482 -0.03238 39 O -0.01481 -0.02221 0.00594 40 O 0.03129 -0.01282 0.07374 41 O -0.00828 -0.06975 0.05789 42 O -0.05842 -0.01827 0.01298 43 O 0.09700 -0.01286 0.12361 44 O 0.00005 0.00102 1.48108 45 O -0.00062 -0.01287 1.41667 46 O 0.00111 0.01296 1.41540 47 Ru 0.00044 -0.00003 1.63285 48 Ru 0.00109 0.07109 -2.42245 49 Ru -0.00207 -0.00349 0.01928 50 Ru -0.00244 0.11170 -0.37355 51 Ru -0.00126 -0.02038 0.06610 52 Ru -0.00575 -0.01031 -0.04767 53 Ru 0.02062 0.07298 0.02158 54 Ru -0.12023 0.07199 -0.05343 55 Ru 0.00031 -0.00498 1.62809 56 Ru -0.00003 0.00222 -2.38602 57 Ru 0.00029 -0.10519 0.25810 58 Ru -0.00675 -0.01518 -0.29005 59 Ru 0.00508 0.00995 -0.05407 60 Ru -0.02365 0.01683 -0.08398 61 Ru -0.01403 -0.01198 0.05174 62 Ru 0.00050 0.00493 1.62705 63 Ru -0.00038 -0.07423 -2.42252 64 Ru -0.00123 0.09845 0.26186 65 Ru -0.00634 -0.09798 -0.38186 66 Ru 0.01364 -0.00127 0.04279 67 Ru 0.00083 0.01965 -0.06479 68 Ru -0.00805 -0.01018 -0.00291 69 O 0.01655 0.00021 -0.04346 70 O 0.02160 -0.03129 -0.03776 71 O -0.00677 -0.02528 -0.01780 72 O 0.07368 -0.01904 0.08868 73 Ti 0.05268 -0.06891 -0.06680 74 Ti -0.01225 0.10513 -0.01306 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198003 -0.000333 20.132647 ( 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 -0.000628 -0.000622 23.359387 ( 0.0000, 0.0000, 0.0000) 9 O 3.214165 -0.004528 22.755131 ( 0.0000, 0.0000, 0.0000) 10 O 1.247659 1.549445 21.415383 ( 0.0000, 0.0000, 0.0000) 11 O 5.159540 1.552776 21.408531 ( 0.0000, 0.0000, 0.0000) 12 O 0.023179 -0.000871 25.978444 ( 0.0000, 0.0000, 0.0000) 13 O 4.447354 1.502973 24.675352 ( 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 3.198976 3.109151 20.163006 ( 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 -0.001302 3.124273 23.394274 ( 0.0000, 0.0000, 0.0000) 23 O 3.205584 3.102185 22.556295 ( 0.0000, 0.0000, 0.0000) 24 O 1.233608 4.663966 21.411379 ( 0.0000, 0.0000, 0.0000) 25 O 5.176355 4.659114 21.399984 ( 0.0000, 0.0000, 0.0000) 26 O 0.013620 3.068066 25.762640 ( 0.0000, 0.0000, 0.0000) 27 O 4.469737 4.673554 24.764206 ( 0.0000, 0.0000, 0.0000) 28 O 1.939145 4.672542 24.720292 ( 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 3.200199 6.215388 20.162191 ( 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 -0.008576 6.206774 23.392566 ( 0.0000, 0.0000, 0.0000) 38 O 3.218794 6.224441 22.544365 ( 0.0000, 0.0000, 0.0000) 39 O 1.244622 7.778220 21.416097 ( 0.0000, 0.0000, 0.0000) 40 O 5.159524 7.778503 21.402974 ( 0.0000, 0.0000, 0.0000) 41 O 0.014204 6.256660 25.767988 ( 0.0000, 0.0000, 0.0000) 42 O 4.444965 7.823303 24.709104 ( 0.0000, 0.0000, 0.0000) 43 O 1.960235 7.817909 24.645534 ( 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 0.003879 0.001784 21.401939 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204268 1.510778 21.458557 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199649 0.000572 24.952318 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011795 1.461625 24.738989 ( 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 0.006818 3.104283 21.437702 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206074 4.661300 21.433733 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.005491 4.664063 24.715444 ( 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 0.004116 6.222486 21.432611 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203074 7.813175 21.458547 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.007253 7.862445 24.738906 ( 0.0000, 0.0000, 0.0000) 69 O 3.179974 6.323052 26.774887 ( 0.0000, 0.0000, 0.0000) 70 O 3.161551 3.014757 26.733034 ( 0.0000, 0.0000, 0.0000) 71 O 3.148973 0.025260 26.622707 ( 0.0000, 0.0000, 0.0000) 72 O 1.958310 1.510687 24.634646 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197401 6.213305 25.135474 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.202211 3.118624 25.091955 ( 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 14:47:55 -2.91 +inf -538.763503 3 1 iter: 2 14:48:54 -3.21 -2.94 -539.947864 3 1 iter: 3 14:49:54 -3.40 -2.07 -538.778809 3 1 iter: 4 14:50:54 -4.13 -2.89 -538.752529 3 1 iter: 5 14:51:54 -4.66 -3.51 -538.751003 2 1 iter: 6 14:52:54 -4.93 -3.71 -538.750632 2 1 iter: 7 14:53:53 -5.26 -3.68 -538.751138 3 1 iter: 8 14:54:52 -5.55 -3.83 -538.750870 2 1 iter: 9 14:55:51 -5.71 -3.91 -538.750670 2 1 iter: 10 14:56:50 -5.69 -3.68 -538.751933 3 1 iter: 11 14:57:50 -5.84 -3.79 -538.751524 2 1 iter: 12 14:58:49 -6.08 -3.91 -538.751182 2 1 iter: 13 14:59:48 -6.47 -4.16 -538.751137 2 1 iter: 14 15:00:47 -6.81 -4.23 -538.751150 2 1 iter: 15 15:01:47 -6.81 -4.19 -538.750774 2 1 iter: 16 15:02:46 -7.20 -4.38 -538.750991 2 1 iter: 17 15:03:46 -7.30 -4.48 -538.750977 2 1 iter: 18 15:04:45 -7.18 -4.50 -538.750842 2 1 iter: 19 15:05:44 -7.09 -4.60 -538.750800 2 1 iter: 20 15:06:43 -7.29 -4.54 -538.750850 2 1 iter: 21 15:07:43 -7.29 -4.83 -538.750806 2 1 iter: 22 15:08:41 -7.50 -4.74 -538.750869 2 1 Converged after 22 iterations. Dipole moment: (-63.967276, -50.111906, -0.740881) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +418.141067 Potential: -585.109663 External: +0.000000 XC: -395.841140 Entropy (-ST): -1.685634 Local: +24.901683 -------------------------- Free energy: -539.593686 Extrapolated: -538.750869 Dipole-layer corrected work functions: 5.686156, 7.933926 eV Fermi level: -6.81004 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.91122 0.48892 0 340 -6.88527 0.45311 0 341 -6.78492 0.29168 0 342 -6.77712 0.27895 1 339 -6.89774 0.47079 1 340 -6.84157 0.38545 1 341 -6.81627 0.34371 1 342 -6.79129 0.30218 No gap Forces in eV/Ang: 0 O 0.00047 0.00030 -0.32197 1 O 0.00085 0.00178 0.46527 2 O -0.45348 -0.00514 -0.66171 3 O 0.45306 -0.00535 -0.66152 4 O 0.01058 -0.00212 -0.04750 5 O 0.02003 0.01133 0.31509 6 O 0.00303 0.02436 -0.08256 7 O -0.00439 0.02663 -0.07917 8 O -0.02745 -0.02144 -0.05115 9 O -0.04348 0.01805 0.02890 10 O -0.01996 -0.00689 0.01827 11 O 0.01105 -0.01197 0.02189 12 O -0.03619 0.02640 -0.03001 13 O -0.03849 0.00661 0.10658 14 O -0.00016 0.00365 -0.31881 15 O -0.00075 0.00217 0.50986 16 O -0.45200 -0.00012 -0.64683 17 O 0.45203 0.00019 -0.64712 18 O 0.00080 0.01300 0.00812 19 O 0.03201 -0.05153 0.38314 20 O -0.05683 -0.00047 -0.04159 21 O 0.05641 -0.00076 -0.03607 22 O -0.00347 0.03108 -0.00768 23 O -0.00347 0.02652 -0.02494 24 O -0.00605 0.01062 0.02792 25 O -0.03389 0.02631 0.11816 26 O -0.01372 0.07358 0.08570 27 O -0.07620 -0.04227 0.01354 28 O 0.07412 0.00640 0.09131 29 O 0.00055 -0.00255 -0.31714 30 O 0.00012 -0.00170 0.51041 31 O -0.45331 0.00525 -0.66115 32 O 0.45276 0.00523 -0.66148 33 O -0.00615 -0.01213 0.00062 34 O 0.02733 0.04705 0.36848 35 O 0.00086 -0.02543 -0.08303 36 O -0.00041 -0.02752 -0.07651 37 O 0.04626 -0.01314 -0.00575 38 O -0.02264 -0.00103 -0.03182 39 O 0.00067 -0.01761 -0.00374 40 O 0.01312 -0.01724 0.05823 41 O -0.00495 -0.04821 0.04321 42 O -0.04874 -0.00845 0.02100 43 O 0.08923 -0.02752 0.11577 44 O 0.00003 0.00105 1.48075 45 O -0.00071 -0.01367 1.41647 46 O 0.00110 0.01334 1.41521 47 Ru 0.00037 -0.00016 1.63315 48 Ru 0.00126 0.07032 -2.42203 49 Ru -0.00208 -0.00180 0.01265 50 Ru -0.00227 0.10462 -0.36935 51 Ru 0.00670 -0.01943 0.04017 52 Ru -0.02066 0.01175 0.02030 53 Ru -0.01428 0.03912 -0.02393 54 Ru -0.05523 0.02424 -0.02497 55 Ru 0.00027 -0.00548 1.62866 56 Ru 0.00035 0.00263 -2.38474 57 Ru 0.00167 -0.10508 0.25721 58 Ru -0.00707 -0.00925 -0.28839 59 Ru -0.00252 0.00172 -0.03992 60 Ru -0.01875 0.01158 -0.04064 61 Ru 0.02707 0.00359 0.06771 62 Ru 0.00043 0.00558 1.62760 63 Ru -0.00036 -0.07388 -2.42271 64 Ru 0.00029 0.10074 0.25292 65 Ru -0.00610 -0.09695 -0.37488 66 Ru 0.00515 0.00072 0.03381 67 Ru 0.00311 0.01290 0.00183 68 Ru 0.01032 0.00873 0.00932 69 O 0.02374 -0.01311 -0.05360 70 O 0.04770 -0.01863 0.01198 71 O 0.00979 -0.02825 0.01448 72 O 0.07649 -0.01213 0.10360 73 Ti 0.01127 -0.00590 -0.04172 74 Ti -0.04323 0.00781 -0.04046 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198667 0.000335 20.134132 ( 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 -0.001117 0.000467 23.361323 ( 0.0000, 0.0000, 0.0000) 9 O 3.211165 -0.004048 22.758417 ( 0.0000, 0.0000, 0.0000) 10 O 1.245910 1.548006 21.415285 ( 0.0000, 0.0000, 0.0000) 11 O 5.160671 1.551205 21.410068 ( 0.0000, 0.0000, 0.0000) 12 O 0.019552 -0.000532 25.983199 ( 0.0000, 0.0000, 0.0000) 13 O 4.447745 1.502537 24.684883 ( 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 3.199663 3.110095 20.166408 ( 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 0.000016 3.124710 23.395677 ( 0.0000, 0.0000, 0.0000) 23 O 3.204426 3.103839 22.556593 ( 0.0000, 0.0000, 0.0000) 24 O 1.233313 4.664462 21.414630 ( 0.0000, 0.0000, 0.0000) 25 O 5.174938 4.659987 21.406802 ( 0.0000, 0.0000, 0.0000) 26 O 0.011093 3.066094 25.770125 ( 0.0000, 0.0000, 0.0000) 27 O 4.469044 4.675976 24.767480 ( 0.0000, 0.0000, 0.0000) 28 O 1.937621 4.672576 24.730917 ( 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 3.200790 6.215870 20.163726 ( 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 -0.005593 6.205981 23.394877 ( 0.0000, 0.0000, 0.0000) 38 O 3.218372 6.224764 22.542918 ( 0.0000, 0.0000, 0.0000) 39 O 1.243905 7.777283 21.418222 ( 0.0000, 0.0000, 0.0000) 40 O 5.161390 7.778466 21.408913 ( 0.0000, 0.0000, 0.0000) 41 O 0.011660 6.254677 25.770689 ( 0.0000, 0.0000, 0.0000) 42 O 4.441723 7.821373 24.709080 ( 0.0000, 0.0000, 0.0000) 43 O 1.961712 7.819933 24.654279 ( 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 0.004040 0.000994 21.405551 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204477 1.509887 21.457924 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199805 0.002958 24.959545 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007255 1.461734 24.740029 ( 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 0.007133 3.104426 21.437190 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205396 4.662057 21.432092 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003784 4.662913 24.719572 ( 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 0.004893 6.222176 21.436726 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203476 7.814896 21.457393 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005489 7.863153 24.740854 ( 0.0000, 0.0000, 0.0000) 69 O 3.178550 6.326050 26.777830 ( 0.0000, 0.0000, 0.0000) 70 O 3.169122 3.015078 26.739497 ( 0.0000, 0.0000, 0.0000) 71 O 3.154516 0.020982 26.630269 ( 0.0000, 0.0000, 0.0000) 72 O 1.960391 1.509853 24.645148 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198352 6.210414 25.137859 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.202837 3.125363 25.098111 ( 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 15:10:52 -2.52 +inf -538.801973 3 1 iter: 2 15:11:52 -2.64 -2.74 -543.610785 3 1 iter: 3 15:12:51 -2.82 -1.77 -538.778671 3 1 iter: 4 15:13:50 -3.70 -2.84 -538.765339 3 1 iter: 5 15:14:50 -4.32 -3.13 -538.757775 3 1 iter: 6 15:15:49 -4.73 -3.39 -538.756922 3 1 iter: 7 15:16:48 -4.99 -3.45 -538.756736 3 1 iter: 8 15:17:47 -5.06 -3.63 -538.756265 2 1 iter: 9 15:18:46 -5.38 -3.68 -538.755795 2 1 iter: 10 15:19:45 -5.53 -3.58 -538.756609 2 1 iter: 11 15:20:44 -5.60 -3.69 -538.755915 2 1 iter: 12 15:21:44 -5.69 -3.85 -538.755600 3 1 iter: 13 15:22:43 -5.86 -3.84 -538.755579 3 1 iter: 14 15:23:42 -6.03 -4.01 -538.755673 1 1 iter: 15 15:24:42 -6.33 -4.25 -538.755495 2 1 iter: 16 15:25:40 -6.75 -3.98 -538.755756 2 1 iter: 17 15:26:40 -6.83 -4.30 -538.755741 2 1 iter: 18 15:27:39 -7.03 -4.35 -538.755661 2 1 iter: 19 15:28:38 -6.90 -4.30 -538.755711 2 1 iter: 20 15:29:38 -6.74 -4.39 -538.755870 2 1 iter: 21 15:30:37 -6.90 -4.47 -538.755767 2 1 iter: 22 15:31:37 -6.96 -4.65 -538.755845 2 1 iter: 23 15:32:37 -7.20 -4.69 -538.755818 2 1 iter: 24 15:33:36 -7.48 -4.72 -538.755756 2 1 Converged after 24 iterations. Dipole moment: (-63.456110, -50.096714, -0.743353) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.202872 Potential: -584.361883 External: +0.000000 XC: -395.661735 Entropy (-ST): -1.684963 Local: +24.907471 -------------------------- Free energy: -539.598237 Extrapolated: -538.755756 Dipole-layer corrected work functions: 5.686051, 7.941320 eV Fermi level: -6.81369 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.91304 0.48652 0 340 -6.89049 0.45541 0 341 -6.78644 0.28820 0 342 -6.77990 0.27756 1 339 -6.90243 0.47224 1 340 -6.84637 0.38733 1 341 -6.81943 0.34291 1 342 -6.79481 0.30197 No gap Forces in eV/Ang: 0 O 0.00066 0.00051 -0.32154 1 O 0.00060 0.00138 0.46724 2 O -0.45323 -0.00495 -0.66189 3 O 0.45270 -0.00512 -0.66183 4 O 0.00910 -0.01208 -0.09527 5 O 0.01781 0.00411 0.33777 6 O 0.00168 0.02644 -0.07925 7 O -0.00236 0.02853 -0.07449 8 O -0.02621 -0.03445 -0.05298 9 O -0.03024 0.02726 -0.00292 10 O 0.01854 0.01124 0.01484 11 O -0.01757 0.00041 0.00884 12 O -0.03907 0.01278 -0.07820 13 O -0.06669 0.03998 0.07495 14 O 0.00001 0.00290 -0.31944 15 O -0.00112 0.00266 0.51235 16 O -0.45180 -0.00033 -0.64699 17 O 0.45164 -0.00003 -0.64734 18 O 0.00123 -0.00786 -0.06841 19 O 0.02880 -0.04440 0.39141 20 O -0.05738 -0.00094 -0.03895 21 O 0.05799 -0.00121 -0.03157 22 O -0.01599 0.02462 0.02985 23 O 0.00062 -0.00362 -0.03387 24 O 0.00686 0.00689 -0.01441 25 O -0.01813 0.02137 0.06731 26 O -0.00504 0.10696 0.02521 27 O -0.08518 -0.06339 -0.00273 28 O 0.04870 -0.00749 0.08153 29 O 0.00070 -0.00247 -0.31759 30 O -0.00013 -0.00238 0.51128 31 O -0.45288 0.00522 -0.66122 32 O 0.45233 0.00515 -0.66166 33 O -0.00513 -0.00121 -0.04496 34 O 0.02331 0.04361 0.39472 35 O 0.00082 -0.02520 -0.08027 36 O 0.00042 -0.02697 -0.07294 37 O 0.03032 -0.01379 0.02508 38 O -0.03007 0.00981 -0.02824 39 O 0.02527 -0.00800 -0.02338 40 O -0.02542 -0.01940 0.00788 41 O -0.00127 -0.00849 0.02675 42 O 0.00660 0.02137 0.01165 43 O 0.02664 -0.02982 0.07958 44 O -0.00007 0.00153 1.48150 45 O -0.00080 -0.01379 1.41652 46 O 0.00104 0.01250 1.41543 47 Ru 0.00036 0.00005 1.63289 48 Ru 0.00158 0.07069 -2.41880 49 Ru -0.00139 0.00164 0.00885 50 Ru -0.00375 0.09660 -0.36318 51 Ru 0.01042 -0.01181 -0.00284 52 Ru -0.03128 0.03658 0.09348 53 Ru -0.04678 -0.03679 -0.01346 54 Ru 0.05721 0.01997 0.03853 55 Ru 0.00034 -0.00545 1.62874 56 Ru 0.00082 0.00279 -2.38101 57 Ru 0.00322 -0.10521 0.26800 58 Ru -0.00811 -0.00073 -0.28450 59 Ru -0.02083 -0.00477 0.00445 60 Ru -0.00948 0.00194 0.03071 61 Ru 0.06632 0.00760 0.08133 62 Ru 0.00040 0.00537 1.62769 63 Ru -0.00019 -0.07432 -2.41954 64 Ru 0.00107 0.10254 0.25149 65 Ru -0.00665 -0.09729 -0.36429 66 Ru -0.01258 -0.00387 0.02557 67 Ru 0.00525 0.00438 0.07934 68 Ru 0.03061 -0.01076 0.04757 69 O 0.02305 -0.01667 -0.07022 70 O 0.01039 -0.00952 -0.03510 71 O 0.03093 -0.01632 0.00662 72 O 0.04018 0.02417 0.08363 73 Ti -0.02597 0.07314 -0.00295 74 Ti -0.06390 -0.09067 0.00562 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199108 0.000457 20.133387 ( 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 -0.001325 0.000642 23.361953 ( 0.0000, 0.0000, 0.0000) 9 O 3.209113 -0.003330 22.759726 ( 0.0000, 0.0000, 0.0000) 10 O 1.245501 1.547435 21.415024 ( 0.0000, 0.0000, 0.0000) 11 O 5.160767 1.550385 21.410906 ( 0.0000, 0.0000, 0.0000) 12 O 0.017400 -0.000218 25.983604 ( 0.0000, 0.0000, 0.0000) 13 O 4.446889 1.503289 24.690256 ( 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 3.200076 3.110321 20.166629 ( 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 0.000658 3.124818 23.397127 ( 0.0000, 0.0000, 0.0000) 23 O 3.203646 3.104314 22.556800 ( 0.0000, 0.0000, 0.0000) 24 O 1.233273 4.664773 21.415840 ( 0.0000, 0.0000, 0.0000) 25 O 5.173983 4.660551 21.410925 ( 0.0000, 0.0000, 0.0000) 26 O 0.009951 3.066441 25.774192 ( 0.0000, 0.0000, 0.0000) 27 O 4.467461 4.676603 24.768162 ( 0.0000, 0.0000, 0.0000) 28 O 1.937841 4.672465 24.736798 ( 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 3.201135 6.216312 20.163512 ( 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 -0.003753 6.205602 23.396719 ( 0.0000, 0.0000, 0.0000) 38 O 3.217629 6.225176 22.542366 ( 0.0000, 0.0000, 0.0000) 39 O 1.243928 7.776755 21.418950 ( 0.0000, 0.0000, 0.0000) 40 O 5.161763 7.778306 21.412060 ( 0.0000, 0.0000, 0.0000) 41 O 0.010162 6.253671 25.772575 ( 0.0000, 0.0000, 0.0000) 42 O 4.440233 7.820806 24.708547 ( 0.0000, 0.0000, 0.0000) 43 O 1.962548 7.820417 24.659293 ( 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 0.004264 0.000507 21.407223 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203989 1.510175 21.458932 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199335 0.003513 24.962665 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006459 1.462347 24.741527 ( 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 0.006909 3.104311 21.437342 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204900 4.662461 21.431838 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.004191 4.662356 24.722746 ( 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 0.004923 6.221936 21.439267 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203665 7.815705 21.458097 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005097 7.862769 24.742466 ( 0.0000, 0.0000, 0.0000) 69 O 3.178387 6.326776 26.777562 ( 0.0000, 0.0000, 0.0000) 70 O 3.171678 3.014304 26.740963 ( 0.0000, 0.0000, 0.0000) 71 O 3.156970 0.019568 26.633408 ( 0.0000, 0.0000, 0.0000) 72 O 1.962329 1.510349 24.650503 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198531 6.210557 25.138049 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.202601 3.126738 25.100265 ( 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 15:35:49 -3.18 +inf -538.766971 3 1 iter: 2 15:36:48 -3.34 -3.03 -539.855131 3 1 iter: 3 15:37:48 -3.56 -2.09 -538.766061 3 1 iter: 4 15:38:47 -4.37 -3.18 -538.758521 3 1 iter: 5 15:39:46 -4.94 -3.75 -538.757915 2 1 iter: 6 15:40:46 -5.32 -3.83 -538.757996 2 1 iter: 7 15:41:45 -5.64 -3.78 -538.758248 2 1 iter: 8 15:42:44 -5.81 -3.93 -538.758065 2 1 iter: 9 15:43:44 -5.86 -4.01 -538.758242 2 1 iter: 10 15:44:43 -5.81 -4.19 -538.759304 2 1 iter: 11 15:45:43 -6.45 -3.80 -538.758450 2 1 iter: 12 15:46:42 -6.70 -4.29 -538.758520 2 1 iter: 13 15:47:42 -7.21 -4.24 -538.758460 2 1 iter: 14 15:48:41 -6.95 -4.32 -538.758368 2 1 iter: 15 15:49:40 -6.99 -4.41 -538.758264 2 1 iter: 16 15:50:40 -7.31 -4.76 -538.758310 2 1 iter: 17 15:51:40 -7.02 -4.61 -538.758109 2 1 iter: 18 15:52:40 -7.55 -4.52 -538.758199 2 1 Converged after 18 iterations. Dipole moment: (-63.305044, -50.099876, -0.743318) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.006022 Potential: -584.207407 External: +0.000000 XC: -395.622779 Entropy (-ST): -1.685066 Local: +24.908499 -------------------------- Free energy: -539.600732 Extrapolated: -538.758199 Dipole-layer corrected work functions: 5.686307, 7.941469 eV Fermi level: -6.81389 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.91309 0.48633 0 340 -6.89013 0.45458 0 341 -6.78669 0.28829 0 342 -6.77970 0.27691 1 339 -6.90254 0.47212 1 340 -6.84710 0.38818 1 341 -6.81951 0.34270 1 342 -6.79453 0.30117 No gap Forces in eV/Ang: 0 O 0.00068 0.00009 -0.32246 1 O 0.00029 0.00077 0.46692 2 O -0.45361 -0.00485 -0.66203 3 O 0.45302 -0.00498 -0.66207 4 O 0.00656 -0.01324 -0.07303 5 O 0.01715 -0.00056 0.35113 6 O 0.00245 0.02812 -0.08060 7 O -0.00263 0.02989 -0.07474 8 O -0.01850 -0.03411 -0.03025 9 O -0.01383 0.02799 -0.00986 10 O 0.02578 0.02058 0.01849 11 O -0.02713 0.00808 0.00602 12 O -0.04011 0.00559 -0.08048 13 O -0.04868 0.03851 0.03407 14 O 0.00011 0.00282 -0.32016 15 O -0.00139 0.00300 0.51210 16 O -0.45216 -0.00018 -0.64692 17 O 0.45195 0.00009 -0.64735 18 O -0.00063 -0.00819 -0.07043 19 O 0.02568 -0.04034 0.39988 20 O -0.05698 -0.00097 -0.03893 21 O 0.05828 -0.00115 -0.03096 22 O -0.01488 0.02340 0.04373 23 O 0.00149 -0.01068 -0.03157 24 O 0.00454 0.00219 -0.02572 25 O 0.00503 0.01407 0.01277 26 O 0.00078 0.10239 -0.00257 27 O -0.04848 -0.06480 -0.01106 28 O 0.00861 -0.00640 0.04322 29 O 0.00079 -0.00259 -0.31915 30 O -0.00035 -0.00252 0.51066 31 O -0.45319 0.00496 -0.66125 32 O 0.45265 0.00486 -0.66174 33 O -0.00603 -0.00231 -0.03946 34 O 0.01936 0.04120 0.41422 35 O 0.00192 -0.02604 -0.08159 36 O -0.00033 -0.02761 -0.07405 37 O 0.01880 -0.01639 0.03798 38 O -0.03517 0.01104 -0.01666 39 O 0.02689 -0.00373 -0.02815 40 O -0.03585 -0.01703 -0.02103 41 O 0.00271 0.01218 0.02290 42 O 0.03612 0.03641 0.00769 43 O -0.01573 -0.02542 0.06469 44 O -0.00012 0.00123 1.48063 45 O -0.00078 -0.01322 1.41514 46 O 0.00095 0.01213 1.41396 47 Ru 0.00035 -0.00033 1.63290 48 Ru 0.00171 0.07134 -2.42131 49 Ru -0.00046 0.00231 0.00501 50 Ru -0.00448 0.09417 -0.36096 51 Ru 0.00481 -0.00636 -0.02130 52 Ru -0.02325 0.02551 0.07608 53 Ru -0.03040 -0.04593 -0.00651 54 Ru 0.06776 0.02595 0.03861 55 Ru 0.00034 -0.00499 1.62881 56 Ru 0.00103 0.00316 -2.38412 57 Ru 0.00424 -0.10559 0.26847 58 Ru -0.00788 0.00347 -0.28097 59 Ru -0.02508 0.00069 0.02212 60 Ru -0.00631 -0.00068 0.03758 61 Ru 0.03854 0.00941 0.08010 62 Ru 0.00035 0.00526 1.62800 63 Ru -0.00005 -0.07527 -2.42258 64 Ru 0.00156 0.10404 0.24956 65 Ru -0.00667 -0.09842 -0.35907 66 Ru -0.01396 -0.00503 0.01166 67 Ru 0.00313 0.00975 0.06641 68 Ru 0.02492 -0.01553 0.04165 69 O 0.02435 -0.01560 -0.04110 70 O 0.00418 -0.00936 0.00039 71 O 0.03957 -0.01508 0.01242 72 O -0.01184 0.02646 0.05364 73 Ti -0.02677 0.07635 -0.01055 74 Ti -0.05280 -0.10129 -0.00166 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199771 0.000402 20.130449 ( 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 -0.002603 -0.000922 23.361558 ( 0.0000, 0.0000, 0.0000) 9 O 3.207376 -0.002240 22.760496 ( 0.0000, 0.0000, 0.0000) 10 O 1.245472 1.547311 21.415357 ( 0.0000, 0.0000, 0.0000) 11 O 5.160295 1.549642 21.411688 ( 0.0000, 0.0000, 0.0000) 12 O 0.014710 0.001299 25.980753 ( 0.0000, 0.0000, 0.0000) 13 O 4.444233 1.505598 24.695913 ( 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 3.200393 3.110216 20.164735 ( 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 0.000524 3.126408 23.399312 ( 0.0000, 0.0000, 0.0000) 23 O 3.203520 3.104603 22.555624 ( 0.0000, 0.0000, 0.0000) 24 O 1.233278 4.665288 21.416290 ( 0.0000, 0.0000, 0.0000) 25 O 5.173061 4.661935 21.414858 ( 0.0000, 0.0000, 0.0000) 26 O 0.009107 3.069458 25.778211 ( 0.0000, 0.0000, 0.0000) 27 O 4.464151 4.674942 24.768365 ( 0.0000, 0.0000, 0.0000) 28 O 1.938715 4.672389 24.742794 ( 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 3.201109 6.216733 20.161721 ( 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 -0.001428 6.205144 23.399219 ( 0.0000, 0.0000, 0.0000) 38 O 3.215937 6.225988 22.541120 ( 0.0000, 0.0000, 0.0000) 39 O 1.244778 7.776172 21.418327 ( 0.0000, 0.0000, 0.0000) 40 O 5.161107 7.777529 21.413786 ( 0.0000, 0.0000, 0.0000) 41 O 0.009437 6.252798 25.774431 ( 0.0000, 0.0000, 0.0000) 42 O 4.439754 7.820688 24.708892 ( 0.0000, 0.0000, 0.0000) 43 O 1.963738 7.819621 24.665862 ( 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 0.004505 -0.000378 21.408169 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202883 1.510939 21.461178 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198440 0.002955 24.964852 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006422 1.464555 24.742750 ( 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 0.005931 3.104452 21.437580 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204124 4.663053 21.431366 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.005386 4.662048 24.727696 ( 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 0.004613 6.221710 21.442083 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203945 7.816769 21.459404 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005688 7.862035 24.744729 ( 0.0000, 0.0000, 0.0000) 69 O 3.179068 6.326898 26.776120 ( 0.0000, 0.0000, 0.0000) 70 O 3.174162 3.013806 26.742255 ( 0.0000, 0.0000, 0.0000) 71 O 3.159956 0.017284 26.635910 ( 0.0000, 0.0000, 0.0000) 72 O 1.964102 1.511400 24.656385 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198952 6.212191 25.137193 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.200236 3.125175 25.101499 ( 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 15:54:53 -2.97 +inf -538.796203 3 1 iter: 2 15:55:52 -2.97 -2.87 -541.617283 3 1 iter: 3 15:56:52 -3.15 -1.84 -538.771508 3 1 iter: 4 15:57:52 -4.16 -3.20 -538.763835 3 1 iter: 5 15:58:51 -4.55 -3.49 -538.762411 3 1 iter: 6 15:59:51 -5.08 -3.62 -538.762025 3 1 iter: 7 16:00:50 -5.40 -3.76 -538.761796 2 1 iter: 8 16:01:50 -5.51 -3.65 -538.761906 2 1 iter: 9 16:02:50 -5.71 -3.88 -538.761655 2 1 iter: 10 16:03:49 -5.78 -3.94 -538.761500 2 1 iter: 11 16:04:49 -5.74 -3.91 -538.762680 3 1 iter: 12 16:05:48 -6.05 -3.77 -538.761891 3 1 iter: 13 16:06:48 -6.38 -4.11 -538.761571 2 1 iter: 14 16:07:47 -6.65 -4.32 -538.761867 2 1 iter: 15 16:08:47 -6.86 -4.20 -538.761862 2 1 iter: 16 16:09:47 -7.07 -4.20 -538.761696 2 1 iter: 17 16:10:46 -7.06 -4.49 -538.761708 2 1 iter: 18 16:11:46 -6.66 -4.49 -538.761568 2 1 iter: 19 16:12:46 -7.07 -4.56 -538.761535 2 1 iter: 20 16:13:45 -7.52 -4.59 -538.761627 2 1 Converged after 20 iterations. Dipole moment: (-63.168152, -49.909845, -0.742812) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.090373 Potential: -584.276686 External: +0.000000 XC: -395.638154 Entropy (-ST): -1.684936 Local: +24.905308 -------------------------- Free energy: -539.604095 Extrapolated: -538.761627 Dipole-layer corrected work functions: 5.686043, 7.939669 eV Fermi level: -6.81286 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.91249 0.48689 0 340 -6.88702 0.45156 0 341 -6.78668 0.28995 0 342 -6.77816 0.27609 1 339 -6.90112 0.47158 1 340 -6.84697 0.38964 1 341 -6.81861 0.34293 1 342 -6.79297 0.30030 No gap Forces in eV/Ang: 0 O 0.00056 0.00011 -0.32156 1 O -0.00029 0.00034 0.46649 2 O -0.45353 -0.00505 -0.66199 3 O 0.45290 -0.00506 -0.66215 4 O 0.00085 -0.00582 0.01377 5 O 0.01807 -0.00281 0.36072 6 O 0.00529 0.03043 -0.08540 7 O -0.00480 0.03123 -0.07806 8 O 0.00184 -0.01160 0.02335 9 O -0.00269 0.02179 0.00745 10 O 0.00908 0.02452 0.02019 11 O -0.02380 0.01382 0.00696 12 O -0.03372 -0.00437 -0.04582 13 O 0.00914 0.00941 0.00122 14 O 0.00028 0.00281 -0.31931 15 O -0.00160 0.00193 0.51241 16 O -0.45209 -0.00033 -0.64663 17 O 0.45190 -0.00014 -0.64713 18 O -0.00625 0.00058 -0.02093 19 O 0.02129 -0.03838 0.41159 20 O -0.05628 -0.00101 -0.04066 21 O 0.05797 -0.00104 -0.03302 22 O -0.00541 0.01800 0.03878 23 O -0.00911 -0.00801 -0.00465 24 O -0.00921 -0.00658 -0.02827 25 O 0.02883 0.00208 -0.02917 26 O 0.00007 0.05292 -0.01627 27 O 0.03134 -0.05227 -0.01914 28 O -0.03100 0.00363 0.00909 29 O 0.00079 -0.00334 -0.31782 30 O -0.00046 -0.00190 0.51060 31 O -0.45316 0.00533 -0.66125 32 O 0.45267 0.00518 -0.66171 33 O -0.00808 -0.00577 0.00651 34 O 0.01496 0.03914 0.43348 35 O 0.00458 -0.02794 -0.08581 36 O -0.00302 -0.02885 -0.07841 37 O 0.00500 -0.01566 0.03439 38 O -0.03504 0.01034 0.00783 39 O 0.00518 0.00003 -0.01588 40 O -0.02212 -0.00945 -0.02846 41 O -0.00131 0.03111 0.03508 42 O 0.05815 0.04334 -0.00087 43 O -0.05922 -0.01187 0.05156 44 O -0.00018 0.00139 1.48291 45 O -0.00059 -0.01374 1.41670 46 O 0.00074 0.01244 1.41576 47 Ru 0.00033 -0.00015 1.63374 48 Ru 0.00172 0.07231 -2.42185 49 Ru 0.00147 0.00371 -0.00700 50 Ru -0.00524 0.09142 -0.35754 51 Ru -0.00812 0.00563 -0.03260 52 Ru -0.00260 -0.01258 0.00122 53 Ru 0.01334 -0.01965 0.01503 54 Ru 0.02909 0.03242 0.00913 55 Ru 0.00027 -0.00561 1.62965 56 Ru 0.00105 0.00270 -2.38359 57 Ru 0.00525 -0.10820 0.26024 58 Ru -0.00640 0.00887 -0.27562 59 Ru -0.01772 0.00354 0.04021 60 Ru -0.00101 -0.00104 0.01834 61 Ru -0.03152 0.01861 0.05467 62 Ru 0.00024 0.00564 1.62878 63 Ru 0.00018 -0.07544 -2.42245 64 Ru 0.00150 0.10690 0.24236 65 Ru -0.00617 -0.10023 -0.35320 66 Ru -0.00439 0.00240 -0.00519 67 Ru -0.00553 0.02307 0.00888 68 Ru 0.00200 -0.02190 0.00305 69 O 0.02757 -0.01467 0.00435 70 O 0.00258 -0.01411 0.03606 71 O 0.03736 -0.00908 0.00880 72 O -0.08178 0.00755 0.01414 73 Ti -0.00870 0.03334 -0.02461 74 Ti -0.01061 -0.05946 0.01337 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200137 0.000256 20.129739 ( 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 -0.002956 -0.001169 23.362205 ( 0.0000, 0.0000, 0.0000) 9 O 3.205900 -0.001061 22.761923 ( 0.0000, 0.0000, 0.0000) 10 O 1.245667 1.547635 21.416040 ( 0.0000, 0.0000, 0.0000) 11 O 5.159718 1.549524 21.412473 ( 0.0000, 0.0000, 0.0000) 12 O 0.012085 0.001328 25.980714 ( 0.0000, 0.0000, 0.0000) 13 O 4.443159 1.506542 24.700210 ( 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 3.200525 3.110321 20.164046 ( 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 0.000633 3.127128 23.401580 ( 0.0000, 0.0000, 0.0000) 23 O 3.202940 3.104615 22.555776 ( 0.0000, 0.0000, 0.0000) 24 O 1.233169 4.665353 21.416396 ( 0.0000, 0.0000, 0.0000) 25 O 5.173165 4.662465 21.417038 ( 0.0000, 0.0000, 0.0000) 26 O 0.008173 3.071431 25.780377 ( 0.0000, 0.0000, 0.0000) 27 O 4.462984 4.673903 24.769220 ( 0.0000, 0.0000, 0.0000) 28 O 1.938332 4.672296 24.748103 ( 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 3.201111 6.216816 20.161566 ( 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 0.000020 6.204138 23.401524 ( 0.0000, 0.0000, 0.0000) 38 O 3.214536 6.226577 22.541008 ( 0.0000, 0.0000, 0.0000) 39 O 1.245184 7.775795 21.418395 ( 0.0000, 0.0000, 0.0000) 40 O 5.160679 7.777047 21.415066 ( 0.0000, 0.0000, 0.0000) 41 O 0.008399 6.253082 25.776587 ( 0.0000, 0.0000, 0.0000) 42 O 4.439996 7.821309 24.708979 ( 0.0000, 0.0000, 0.0000) 43 O 1.962897 7.819633 24.671161 ( 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 0.004582 -0.000609 21.408388 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202401 1.511001 21.462775 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198128 0.002549 24.968062 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006653 1.465290 24.744609 ( 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 0.005320 3.104464 21.438721 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203813 4.663275 21.432041 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.005020 4.662181 24.731507 ( 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 0.004526 6.221549 21.443715 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204062 7.817923 21.460789 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005389 7.861592 24.746363 ( 0.0000, 0.0000, 0.0000) 69 O 3.179240 6.327618 26.776783 ( 0.0000, 0.0000, 0.0000) 70 O 3.177214 3.013739 26.745350 ( 0.0000, 0.0000, 0.0000) 71 O 3.163585 0.015346 26.639100 ( 0.0000, 0.0000, 0.0000) 72 O 1.963707 1.511896 24.662222 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198205 6.213683 25.137802 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.199351 3.124043 25.104418 ( 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 16:15:57 -3.16 +inf -538.786156 3 1 iter: 2 16:16:56 -2.97 -2.85 -541.773328 3 1 iter: 3 16:17:56 -3.15 -1.87 -538.770356 3 1 iter: 4 16:18:56 -4.01 -3.22 -538.764950 3 1 iter: 5 16:19:56 -4.60 -3.73 -538.764224 3 1 iter: 6 16:20:55 -4.98 -3.78 -538.763574 2 1 iter: 7 16:21:55 -5.43 -3.92 -538.763553 2 1 iter: 8 16:22:55 -5.63 -4.02 -538.763177 2 1 iter: 9 16:23:54 -5.99 -3.97 -538.763857 2 1 iter: 10 16:24:54 -6.19 -4.04 -538.763499 2 1 iter: 11 16:25:53 -6.37 -4.40 -538.763469 2 1 iter: 12 16:26:53 -6.62 -4.46 -538.763512 2 1 iter: 13 16:27:52 -7.16 -4.44 -538.763509 2 1 iter: 14 16:28:52 -7.29 -4.50 -538.763322 2 1 iter: 15 16:29:52 -7.67 -4.52 -538.763422 2 1 Converged after 15 iterations. Dipole moment: (-62.951530, -49.783360, -0.741969) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +416.824929 Potential: -584.063641 External: +0.000000 XC: -395.590028 Entropy (-ST): -1.684653 Local: +24.907645 -------------------------- Free energy: -539.605749 Extrapolated: -538.763422 Dipole-layer corrected work functions: 5.685775, 7.936845 eV Fermi level: -6.81131 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.91049 0.48630 0 340 -6.88472 0.45046 0 341 -6.78591 0.29123 0 342 -6.77611 0.27527 1 339 -6.89928 0.47117 1 340 -6.84591 0.39044 1 341 -6.81719 0.34314 1 342 -6.79120 0.29993 No gap Forces in eV/Ang: 0 O 0.00048 0.00004 -0.32283 1 O -0.00060 0.00010 0.46691 2 O -0.45361 -0.00504 -0.66153 3 O 0.45298 -0.00501 -0.66178 4 O -0.00218 0.00152 0.04155 5 O 0.01817 -0.00374 0.36590 6 O 0.00603 0.03122 -0.08780 7 O -0.00503 0.03129 -0.07983 8 O 0.01004 -0.00220 0.03563 9 O 0.01186 0.00993 0.01328 10 O -0.00550 0.02011 0.01672 11 O -0.01730 0.01405 0.00763 12 O -0.01809 -0.00300 -0.02470 13 O 0.03029 -0.01096 -0.02510 14 O 0.00038 0.00318 -0.32076 15 O -0.00167 0.00168 0.51230 16 O -0.45224 -0.00029 -0.64609 17 O 0.45204 -0.00012 -0.64663 18 O -0.00646 0.00351 0.00618 19 O 0.01759 -0.03876 0.42428 20 O -0.05577 -0.00070 -0.04252 21 O 0.05804 -0.00065 -0.03579 22 O -0.00234 0.00915 0.02246 23 O -0.00808 -0.00663 0.00488 24 O -0.01405 -0.01057 -0.02395 25 O 0.02769 -0.00268 -0.03728 26 O -0.00045 0.01398 -0.00856 27 O 0.03735 -0.03746 -0.01958 28 O -0.02051 0.00317 -0.01460 29 O 0.00075 -0.00400 -0.31950 30 O -0.00051 -0.00177 0.51047 31 O -0.45329 0.00531 -0.66080 32 O 0.45282 0.00512 -0.66126 33 O -0.00530 -0.00496 0.01799 34 O 0.01190 0.03912 0.44485 35 O 0.00540 -0.02912 -0.08820 36 O -0.00362 -0.02945 -0.08099 37 O -0.00443 -0.00995 0.02450 38 O -0.03437 0.01077 0.02518 39 O -0.00897 0.00675 -0.01007 40 O -0.01317 -0.00232 -0.02870 41 O -0.00777 0.02980 0.04174 42 O 0.04304 0.03104 -0.00359 43 O -0.05290 -0.00159 0.05067 44 O -0.00018 0.00111 1.48268 45 O -0.00052 -0.01352 1.41640 46 O 0.00059 0.01254 1.41527 47 Ru 0.00035 -0.00031 1.63422 48 Ru 0.00171 0.07279 -2.42257 49 Ru 0.00223 0.00423 -0.00799 50 Ru -0.00568 0.09233 -0.35582 51 Ru -0.01275 0.01156 -0.02390 52 Ru 0.00343 -0.01754 -0.02984 53 Ru 0.02216 0.00236 -0.00085 54 Ru -0.00486 0.03442 -0.00857 55 Ru 0.00024 -0.00543 1.63007 56 Ru 0.00113 0.00270 -2.38461 57 Ru 0.00586 -0.10900 0.25904 58 Ru -0.00603 0.01007 -0.27215 59 Ru -0.00867 0.00208 0.04052 60 Ru 0.00200 -0.00102 0.00257 61 Ru -0.04594 0.02441 0.02909 62 Ru 0.00019 0.00561 1.62916 63 Ru 0.00030 -0.07581 -2.42324 64 Ru 0.00181 0.10792 0.24594 65 Ru -0.00625 -0.10190 -0.35101 66 Ru 0.00132 0.00757 -0.01163 67 Ru -0.01096 0.01822 -0.01594 68 Ru -0.00555 -0.01800 -0.01968 69 O 0.03006 -0.01298 0.00817 70 O 0.01547 -0.01768 0.05889 71 O 0.00980 -0.00087 0.00398 72 O -0.08273 -0.00336 0.00593 73 Ti 0.01105 0.00093 -0.02307 74 Ti 0.00139 -0.03089 0.02604 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200386 0.000194 20.130120 ( 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 -0.003272 -0.001344 23.363126 ( 0.0000, 0.0000, 0.0000) 9 O 3.205091 0.000200 22.763788 ( 0.0000, 0.0000, 0.0000) 10 O 1.245702 1.548434 21.417476 ( 0.0000, 0.0000, 0.0000) 11 O 5.158991 1.549867 21.413354 ( 0.0000, 0.0000, 0.0000) 12 O 0.009643 0.001266 25.981160 ( 0.0000, 0.0000, 0.0000) 13 O 4.442659 1.507037 24.703623 ( 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 3.200426 3.110491 20.163927 ( 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 0.000600 3.128235 23.403828 ( 0.0000, 0.0000, 0.0000) 23 O 3.202568 3.104473 22.556338 ( 0.0000, 0.0000, 0.0000) 24 O 1.232929 4.665184 21.416070 ( 0.0000, 0.0000, 0.0000) 25 O 5.173768 4.662996 21.418233 ( 0.0000, 0.0000, 0.0000) 26 O 0.007570 3.073563 25.781735 ( 0.0000, 0.0000, 0.0000) 27 O 4.462299 4.671871 24.770453 ( 0.0000, 0.0000, 0.0000) 28 O 1.937477 4.672217 24.753166 ( 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 3.200907 6.216604 20.162088 ( 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 0.001194 6.202673 23.403703 ( 0.0000, 0.0000, 0.0000) 38 O 3.212707 6.227241 22.541758 ( 0.0000, 0.0000, 0.0000) 39 O 1.245441 7.775619 21.418235 ( 0.0000, 0.0000, 0.0000) 40 O 5.160070 7.776450 21.415304 ( 0.0000, 0.0000, 0.0000) 41 O 0.007495 6.254021 25.779169 ( 0.0000, 0.0000, 0.0000) 42 O 4.441051 7.822159 24.709508 ( 0.0000, 0.0000, 0.0000) 43 O 1.961237 7.819602 24.677241 ( 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 0.004443 -0.000554 21.408062 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202138 1.510799 21.464065 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198112 0.002055 24.971050 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006344 1.466214 24.746193 ( 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 0.004714 3.104587 21.440364 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203664 4.663396 21.433135 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003539 4.663004 24.735140 ( 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 0.004601 6.221567 21.444609 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204015 7.819130 21.462033 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004943 7.861299 24.747435 ( 0.0000, 0.0000, 0.0000) 69 O 3.179633 6.328621 26.778045 ( 0.0000, 0.0000, 0.0000) 70 O 3.181401 3.014135 26.750075 ( 0.0000, 0.0000, 0.0000) 71 O 3.167357 0.013272 26.642313 ( 0.0000, 0.0000, 0.0000) 72 O 1.961455 1.511941 24.669659 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197239 6.214793 25.138771 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.198227 3.122651 25.108482 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:32:05 -3.07 +inf -538.873621 3 1 iter: 2 16:33:05 -2.39 -2.53 -551.207039 3 1 iter: 3 16:34:04 -2.57 -1.57 -538.816826 4 1 iter: 4 16:35:04 -3.36 -2.78 -538.773350 3 1 iter: 5 16:36:03 -3.86 -3.26 -538.768192 3 1 iter: 6 16:37:02 -4.37 -3.56 -538.766418 3 1 iter: 7 16:38:01 -4.98 -3.66 -538.766657 2 1 iter: 8 16:39:01 -5.22 -3.79 -538.766187 3 1 iter: 9 16:40:00 -5.55 -3.85 -538.765670 2 1 iter: 10 16:41:00 -5.77 -4.04 -538.765643 2 1 iter: 11 16:41:59 -5.85 -4.07 -538.765105 2 1 iter: 12 16:42:59 -6.27 -4.12 -538.765649 2 1 iter: 13 16:43:58 -6.34 -4.09 -538.765144 2 1 iter: 14 16:44:58 -6.75 -4.27 -538.765272 2 1 iter: 15 16:45:57 -7.04 -4.59 -538.765190 2 1 iter: 16 16:46:56 -6.93 -4.39 -538.765399 2 1 iter: 17 16:47:54 -7.42 -4.60 -538.765302 2 1 Converged after 17 iterations. Dipole moment: (-62.669842, -49.668537, -0.741460) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +416.383604 Potential: -583.697239 External: +0.000000 XC: -395.515606 Entropy (-ST): -1.684935 Local: +24.906407 -------------------------- Free energy: -539.607769 Extrapolated: -538.765302 Dipole-layer corrected work functions: 5.686129, 7.935656 eV Fermi level: -6.81089 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.90901 0.48490 0 340 -6.88438 0.45059 0 341 -6.78595 0.29197 0 342 -6.77505 0.27423 1 339 -6.89859 0.47080 1 340 -6.84599 0.39123 1 341 -6.81672 0.34305 1 342 -6.79052 0.29949 No gap Forces in eV/Ang: 0 O 0.00039 -0.00010 -0.32250 1 O -0.00080 0.00003 0.46838 2 O -0.45380 -0.00503 -0.66146 3 O 0.45320 -0.00494 -0.66173 4 O -0.00487 0.00417 0.03515 5 O 0.01834 -0.00218 0.36668 6 O 0.00602 0.03128 -0.08717 7 O -0.00484 0.03104 -0.07891 8 O 0.01250 0.00479 0.03214 9 O 0.01910 -0.00182 0.01165 10 O -0.01398 0.01076 0.00598 11 O -0.00948 0.01069 0.00893 12 O -0.01215 0.00156 -0.01831 13 O 0.02592 -0.01651 -0.02765 14 O 0.00048 0.00383 -0.32001 15 O -0.00150 0.00161 0.51306 16 O -0.45257 -0.00025 -0.64603 17 O 0.45234 -0.00012 -0.64652 18 O -0.00456 0.00427 0.01630 19 O 0.01559 -0.04098 0.43482 20 O -0.05611 -0.00040 -0.04256 21 O 0.05815 -0.00017 -0.03619 22 O -0.00180 0.00163 0.00839 23 O -0.00659 -0.00698 0.00258 24 O -0.01439 -0.00947 -0.01589 25 O 0.01644 -0.00288 -0.02873 26 O -0.00764 -0.01134 0.00906 27 O 0.01869 -0.02267 -0.01616 28 O -0.00083 -0.00371 -0.02135 29 O 0.00068 -0.00442 -0.31845 30 O -0.00043 -0.00200 0.51164 31 O -0.45354 0.00527 -0.66083 32 O 0.45311 0.00507 -0.66126 33 O -0.00202 -0.00108 0.01389 34 O 0.01144 0.04035 0.44672 35 O 0.00476 -0.02946 -0.08703 36 O -0.00304 -0.02967 -0.07980 37 O -0.01038 0.00147 0.01132 38 O -0.03407 0.01123 0.03113 39 O -0.01866 0.01339 -0.00234 40 O -0.00152 0.00470 -0.01802 41 O -0.01209 0.01796 0.04376 42 O 0.01215 0.01363 -0.00028 43 O -0.02253 -0.00053 0.05698 44 O -0.00013 0.00100 1.48001 45 O -0.00048 -0.01334 1.41352 46 O 0.00045 0.01247 1.41244 47 Ru 0.00036 -0.00028 1.63518 48 Ru 0.00163 0.07330 -2.42524 49 Ru 0.00298 0.00352 -0.00034 50 Ru -0.00576 0.09576 -0.35296 51 Ru -0.01538 0.01329 -0.00628 52 Ru 0.00022 -0.00976 -0.03718 53 Ru 0.02251 0.02274 -0.00208 54 Ru -0.03084 0.02596 -0.01868 55 Ru 0.00022 -0.00512 1.63096 56 Ru 0.00116 0.00258 -2.38742 57 Ru 0.00528 -0.10811 0.26419 58 Ru -0.00488 0.00927 -0.26776 59 Ru 0.00260 0.00366 0.02978 60 Ru 0.00052 0.00471 -0.01104 61 Ru -0.02542 0.01793 0.00967 62 Ru 0.00014 0.00526 1.63007 63 Ru 0.00040 -0.07607 -2.42559 64 Ru 0.00126 0.10773 0.25563 65 Ru -0.00606 -0.10453 -0.34915 66 Ru 0.00587 0.00551 -0.01264 67 Ru -0.01596 0.00123 -0.02624 68 Ru -0.00871 -0.00883 -0.02639 69 O 0.02882 -0.01066 -0.00518 70 O 0.04371 -0.02627 0.06734 71 O -0.00920 0.00761 0.00187 72 O -0.05000 -0.01406 0.02419 73 Ti 0.01766 -0.01919 -0.00761 74 Ti 0.00720 -0.01577 0.05380 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201548 0.000268 20.132053 ( 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 -0.005196 -0.001478 23.367840 ( 0.0000, 0.0000, 0.0000) 9 O 3.201624 0.005222 22.773604 ( 0.0000, 0.0000, 0.0000) 10 O 1.245413 1.551296 21.423958 ( 0.0000, 0.0000, 0.0000) 11 O 5.156444 1.550994 21.417481 ( 0.0000, 0.0000, 0.0000) 12 O -0.002308 0.001063 25.987737 ( 0.0000, 0.0000, 0.0000) 13 O 4.439661 1.508929 24.721665 ( 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 3.200250 3.111297 20.164566 ( 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 0.000355 3.133306 23.414219 ( 0.0000, 0.0000, 0.0000) 23 O 3.201241 3.104016 22.559166 ( 0.0000, 0.0000, 0.0000) 24 O 1.232035 4.664565 21.415715 ( 0.0000, 0.0000, 0.0000) 25 O 5.176104 4.665526 21.424576 ( 0.0000, 0.0000, 0.0000) 26 O 0.003417 3.080596 25.789156 ( 0.0000, 0.0000, 0.0000) 27 O 4.457848 4.664639 24.779175 ( 0.0000, 0.0000, 0.0000) 28 O 1.933414 4.671505 24.779741 ( 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 3.200272 6.215994 20.164502 ( 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 0.006558 6.195889 23.413924 ( 0.0000, 0.0000, 0.0000) 38 O 3.205010 6.230406 22.545041 ( 0.0000, 0.0000, 0.0000) 39 O 1.246341 7.774993 21.418542 ( 0.0000, 0.0000, 0.0000) 40 O 5.158293 7.774026 21.417558 ( 0.0000, 0.0000, 0.0000) 41 O 0.002774 6.258109 25.790531 ( 0.0000, 0.0000, 0.0000) 42 O 4.443701 7.824183 24.713099 ( 0.0000, 0.0000, 0.0000) 43 O 1.954596 7.820570 24.706780 ( 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 0.003891 -0.000387 21.407665 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201257 1.509612 21.470033 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197903 0.000669 24.988690 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002427 1.468525 24.754055 ( 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 0.002675 3.105277 21.447468 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203140 4.664242 21.437557 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003521 4.666064 24.751155 ( 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 0.005457 6.221494 21.449506 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203998 7.824506 21.467296 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001826 7.861635 24.753063 ( 0.0000, 0.0000, 0.0000) 69 O 3.179566 6.335891 26.787369 ( 0.0000, 0.0000, 0.0000) 70 O 3.206150 3.018331 26.776824 ( 0.0000, 0.0000, 0.0000) 71 O 3.187585 0.001053 26.660844 ( 0.0000, 0.0000, 0.0000) 72 O 1.952821 1.511071 24.708706 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.192514 6.218530 25.147584 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.193300 3.118547 25.132844 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:50:06 -1.68 +inf -539.176660 3 1 iter: 2 16:51:05 -1.70 -2.24 -582.442954 35 1 iter: 3 16:52:04 -2.20 -1.28 -544.153780 4 1 iter: 4 16:53:04 -2.18 -1.76 -538.812252 4 1 iter: 5 16:54:03 -3.08 -2.73 -538.783406 3 1 iter: 6 16:55:03 -3.60 -3.01 -538.781285 3 1 iter: 7 16:56:02 -4.00 -2.98 -538.783844 3 1 iter: 8 16:57:02 -4.17 -3.01 -538.786275 3 1 iter: 9 16:58:01 -4.48 -2.97 -538.770924 3 1 iter: 10 16:59:01 -4.24 -3.22 -538.778415 3 1 iter: 11 17:00:00 -4.35 -3.07 -538.784628 2 1 iter: 12 17:01:00 -4.56 -2.96 -538.770587 2 1 iter: 13 17:01:59 -4.62 -3.26 -538.765921 3 1 iter: 14 17:02:58 -4.88 -3.53 -538.766783 3 1 iter: 15 17:03:58 -4.76 -3.51 -538.767158 3 1 iter: 16 17:04:57 -5.00 -3.25 -538.765152 3 1 iter: 17 17:05:56 -5.33 -3.54 -538.766686 2 1 iter: 18 17:06:56 -5.59 -3.68 -538.765027 2 1 iter: 19 17:07:55 -5.87 -3.77 -538.765217 2 1 iter: 20 17:08:55 -5.72 -4.11 -538.765742 2 1 iter: 21 17:09:54 -6.32 -4.07 -538.765295 2 1 iter: 22 17:10:54 -6.26 -4.09 -538.765495 2 1 iter: 23 17:11:53 -6.53 -4.36 -538.765661 2 1 iter: 24 17:12:52 -6.87 -4.22 -538.765474 2 1 iter: 25 17:13:52 -6.98 -4.43 -538.765399 2 1 iter: 26 17:14:51 -7.12 -4.62 -538.765529 2 1 iter: 27 17:15:51 -7.07 -4.62 -538.765422 2 1 iter: 28 17:16:50 -7.57 -4.80 -538.765447 2 1 Converged after 28 iterations. Dipole moment: (-61.062466, -48.974744, -0.741868) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.034963 Potential: -581.786664 External: +0.000000 XC: -395.078737 Entropy (-ST): -1.684031 Local: +24.907006 -------------------------- Free energy: -539.607463 Extrapolated: -538.765447 Dipole-layer corrected work functions: 5.686362, 7.937124 eV Fermi level: -6.81174 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.90250 0.47501 0 340 -6.88664 0.45264 0 341 -6.78848 0.29473 0 342 -6.77374 0.27075 1 339 -6.89922 0.47049 1 340 -6.84924 0.39511 1 341 -6.81777 0.34337 1 342 -6.79110 0.29905 No gap Forces in eV/Ang: 0 O 0.00030 -0.00103 -0.32564 1 O -0.00174 -0.00067 0.47831 2 O -0.45296 -0.00524 -0.66263 3 O 0.45244 -0.00496 -0.66307 4 O -0.01503 0.01740 0.02504 5 O 0.01858 0.00129 0.38334 6 O 0.00717 0.03273 -0.08779 7 O -0.00485 0.03110 -0.07781 8 O 0.02189 0.03408 0.04484 9 O 0.02044 -0.02889 0.04327 10 O -0.03942 -0.01475 -0.02542 11 O 0.01190 0.00251 0.01726 12 O 0.04349 0.01360 -0.03491 13 O 0.03218 -0.03682 -0.07621 14 O 0.00095 0.00622 -0.31960 15 O -0.00089 0.00062 0.51936 16 O -0.45222 -0.00015 -0.64735 17 O 0.45188 -0.00017 -0.64766 18 O 0.00370 0.00568 0.04672 19 O 0.00692 -0.04595 0.47979 20 O -0.05584 0.00038 -0.04355 21 O 0.05797 0.00098 -0.03873 22 O -0.00183 -0.04629 -0.05402 23 O -0.00118 -0.00656 -0.01366 24 O -0.01176 -0.01162 0.01104 25 O -0.02690 -0.01039 -0.00324 26 O -0.02149 -0.09980 0.09068 27 O -0.01271 0.05416 -0.03028 28 O 0.03232 -0.00861 -0.03194 29 O 0.00042 -0.00549 -0.31901 30 O -0.00028 -0.00204 0.51864 31 O -0.45292 0.00546 -0.66233 32 O 0.45263 0.00522 -0.66263 33 O 0.01036 0.01447 0.00111 34 O 0.00809 0.04410 0.47453 35 O 0.00437 -0.03120 -0.08566 36 O -0.00247 -0.03035 -0.07816 37 O -0.01550 0.06581 -0.04983 38 O -0.02826 0.01170 0.07254 39 O -0.05053 0.04129 0.02109 40 O 0.03216 0.02849 0.01015 41 O -0.03103 -0.03257 0.05875 42 O -0.07899 -0.02335 -0.00045 43 O 0.04546 0.02250 -0.03035 44 O -0.00003 0.00052 1.48229 45 O -0.00026 -0.01356 1.41596 46 O -0.00017 0.01300 1.41477 47 Ru 0.00048 -0.00031 1.63207 48 Ru 0.00140 0.07448 -2.42590 49 Ru 0.00583 0.00382 0.01473 50 Ru -0.00701 0.10999 -0.34051 51 Ru -0.02385 0.02160 0.04040 52 Ru -0.00356 0.01675 -0.06023 53 Ru 0.01404 0.06770 -0.00212 54 Ru -0.08757 0.01300 -0.02431 55 Ru 0.00019 -0.00464 1.62700 56 Ru 0.00134 0.00212 -2.38779 57 Ru 0.00299 -0.10516 0.28373 58 Ru -0.00194 0.00466 -0.24484 59 Ru 0.03821 0.00964 0.00304 60 Ru -0.00358 0.01235 -0.05085 61 Ru 0.04243 -0.00627 -0.09873 62 Ru -0.00000 0.00482 1.62653 63 Ru 0.00095 -0.07618 -2.42529 64 Ru -0.00016 0.10720 0.28705 65 Ru -0.00602 -0.11441 -0.33704 66 Ru 0.01479 -0.00192 -0.03810 67 Ru -0.03283 -0.05008 -0.05653 68 Ru -0.01357 0.00613 -0.01638 69 O 0.01684 0.01881 -0.00393 70 O -0.03744 -0.05766 -0.08191 71 O -0.01065 -0.00986 0.01949 72 O 0.05767 -0.07410 -0.02075 73 Ti 0.03230 -0.07316 0.05617 74 Ti 0.04113 0.05915 0.14823 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200804 0.000312 20.131610 ( 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 -0.003608 -0.000938 23.366188 ( 0.0000, 0.0000, 0.0000) 9 O 3.203375 0.002422 22.768550 ( 0.0000, 0.0000, 0.0000) 10 O 1.245273 1.549705 21.420034 ( 0.0000, 0.0000, 0.0000) 11 O 5.157710 1.550409 21.415493 ( 0.0000, 0.0000, 0.0000) 12 O 0.003962 0.000930 25.983666 ( 0.0000, 0.0000, 0.0000) 13 O 4.442141 1.507354 24.711409 ( 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 3.200408 3.111003 20.164649 ( 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 0.000677 3.129896 23.408584 ( 0.0000, 0.0000, 0.0000) 23 O 3.201476 3.104223 22.557469 ( 0.0000, 0.0000, 0.0000) 24 O 1.232244 4.664711 21.415885 ( 0.0000, 0.0000, 0.0000) 25 O 5.174898 4.663865 21.421094 ( 0.0000, 0.0000, 0.0000) 26 O 0.005232 3.076011 25.786068 ( 0.0000, 0.0000, 0.0000) 27 O 4.460981 4.669117 24.773704 ( 0.0000, 0.0000, 0.0000) 28 O 1.935502 4.671820 24.764966 ( 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 3.200786 6.216484 20.163437 ( 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 0.003543 6.200047 23.408545 ( 0.0000, 0.0000, 0.0000) 38 O 3.208683 6.228852 22.543709 ( 0.0000, 0.0000, 0.0000) 39 O 1.245288 7.775629 21.418702 ( 0.0000, 0.0000, 0.0000) 40 O 5.159462 7.775667 21.416775 ( 0.0000, 0.0000, 0.0000) 41 O 0.004699 6.255851 25.785417 ( 0.0000, 0.0000, 0.0000) 42 O 4.441979 7.823467 24.710590 ( 0.0000, 0.0000, 0.0000) 43 O 1.957824 7.820464 24.690975 ( 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 0.003917 -0.000190 21.408178 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201720 1.510198 21.465967 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198302 0.002103 24.979305 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004324 1.467607 24.749767 ( 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 0.003972 3.104876 21.444165 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203390 4.663850 21.434870 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000377 4.664399 24.742374 ( 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 0.005064 6.221533 21.446776 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203648 7.821505 21.463958 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003284 7.861108 24.749815 ( 0.0000, 0.0000, 0.0000) 69 O 3.180097 6.331668 26.782038 ( 0.0000, 0.0000, 0.0000) 70 O 3.192238 3.014842 26.762106 ( 0.0000, 0.0000, 0.0000) 71 O 3.176488 0.007934 26.651166 ( 0.0000, 0.0000, 0.0000) 72 O 1.957291 1.511211 24.686533 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.195516 6.216064 25.142774 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.196777 3.121229 25.120618 ( 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 17:19:02 -2.20 +inf -539.298760 3 1 iter: 2 17:20:02 -1.74 -2.23 -588.611410 35 1 iter: 3 17:21:02 -1.99 -1.35 -539.014926 35 1 iter: 4 17:22:01 -2.57 -2.44 -538.786692 4 1 iter: 5 17:23:01 -3.30 -2.94 -538.776826 3 1 iter: 6 17:24:01 -3.64 -3.16 -538.776928 3 1 iter: 7 17:25:00 -4.41 -3.19 -538.771111 3 1 iter: 8 17:26:00 -4.67 -3.38 -538.769671 3 1 iter: 9 17:27:00 -4.79 -3.32 -538.770055 3 1 iter: 10 17:28:00 -5.08 -3.53 -538.767799 2 1 iter: 11 17:29:00 -5.09 -3.68 -538.769630 2 1 iter: 12 17:29:59 -5.25 -3.54 -538.768386 3 1 iter: 13 17:30:59 -5.70 -3.83 -538.767709 3 1 iter: 14 17:31:59 -6.03 -4.14 -538.767519 2 1 iter: 15 17:32:59 -6.31 -4.05 -538.768226 2 1 iter: 16 17:33:58 -6.47 -3.94 -538.767771 2 1 iter: 17 17:34:58 -6.40 -4.39 -538.767745 2 1 iter: 18 17:35:58 -6.54 -4.44 -538.767876 2 1 iter: 19 17:36:58 -6.74 -4.49 -538.767716 2 1 iter: 20 17:37:58 -6.98 -4.52 -538.767691 2 1 iter: 21 17:38:59 -7.43 -4.49 -538.767774 2 1 Converged after 21 iterations. Dipole moment: (-61.889026, -49.457497, -0.741328) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +415.329251 Potential: -582.827378 External: +0.000000 XC: -395.320872 Entropy (-ST): -1.685564 Local: +24.894007 -------------------------- Free energy: -539.610556 Extrapolated: -538.767774 Dipole-layer corrected work functions: 5.686043, 7.935169 eV Fermi level: -6.81061 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.90553 0.48065 0 340 -6.88475 0.45154 0 341 -6.78577 0.29215 0 342 -6.77396 0.27293 1 339 -6.89837 0.47089 1 340 -6.84675 0.39293 1 341 -6.81654 0.34322 1 342 -6.79036 0.29970 No gap Forces in eV/Ang: 0 O 0.00043 -0.00058 -0.32376 1 O -0.00115 -0.00029 0.47299 2 O -0.45340 -0.00499 -0.66205 3 O 0.45283 -0.00485 -0.66239 4 O -0.00969 0.00800 0.00980 5 O 0.01699 0.00009 0.37624 6 O 0.00582 0.03159 -0.08565 7 O -0.00416 0.03085 -0.07681 8 O 0.01084 0.01244 0.01287 9 O 0.03062 -0.01808 -0.00218 10 O -0.01765 -0.00315 -0.00998 11 O -0.00033 0.00705 0.01082 12 O 0.01013 0.00802 -0.02240 13 O 0.01320 -0.01692 -0.04182 14 O 0.00061 0.00505 -0.32011 15 O -0.00124 0.00164 0.51616 16 O -0.45235 -0.00014 -0.64664 17 O 0.45208 -0.00007 -0.64704 18 O -0.00020 0.00165 0.01550 19 O 0.01147 -0.04319 0.45626 20 O -0.05593 0.00004 -0.04198 21 O 0.05823 0.00043 -0.03631 22 O -0.00209 -0.01782 -0.02849 23 O -0.00058 -0.00608 -0.01436 24 O -0.00680 -0.00750 -0.00321 25 O -0.00208 -0.00397 -0.01702 26 O -0.01502 -0.03649 0.02712 27 O -0.00953 0.00592 -0.01386 28 O 0.02209 -0.03047 -0.03578 29 O 0.00052 -0.00476 -0.31906 30 O -0.00049 -0.00246 0.51497 31 O -0.45323 0.00515 -0.66155 32 O 0.45283 0.00496 -0.66194 33 O 0.00283 0.00501 0.00004 34 O 0.00995 0.04219 0.45992 35 O 0.00422 -0.02971 -0.08533 36 O -0.00229 -0.02953 -0.07782 37 O -0.01714 0.03003 -0.02431 38 O -0.03506 0.00695 0.04059 39 O -0.02484 0.02556 0.00455 40 O 0.00559 0.01517 -0.00781 41 O -0.01715 -0.01038 0.02908 42 O -0.02754 -0.00773 -0.00046 43 O 0.02987 0.00179 0.00322 44 O -0.00008 0.00072 1.48334 45 O -0.00043 -0.01319 1.41682 46 O 0.00017 0.01241 1.41568 47 Ru 0.00042 -0.00037 1.63349 48 Ru 0.00154 0.07397 -2.42282 49 Ru 0.00399 0.00345 0.00718 50 Ru -0.00609 0.10281 -0.34447 51 Ru -0.01459 0.01215 0.01589 52 Ru -0.00592 0.00646 -0.01694 53 Ru 0.00963 0.01978 0.00459 54 Ru -0.03874 0.00992 -0.01388 55 Ru 0.00021 -0.00446 1.62893 56 Ru 0.00130 0.00249 -2.38539 57 Ru 0.00444 -0.10615 0.27414 58 Ru -0.00412 0.00583 -0.25577 59 Ru 0.01197 0.00336 0.01219 60 Ru -0.00319 0.00794 -0.01253 61 Ru 0.00807 0.00728 -0.01378 62 Ru 0.00008 0.00472 1.62832 63 Ru 0.00066 -0.07640 -2.42285 64 Ru 0.00131 0.10740 0.26880 65 Ru -0.00608 -0.10860 -0.34143 66 Ru 0.00316 0.00277 -0.01969 67 Ru -0.01941 -0.01774 -0.01459 68 Ru -0.00926 0.00198 -0.01217 69 O 0.02263 -0.00049 -0.00189 70 O -0.02668 -0.04539 -0.00049 71 O 0.01326 -0.00545 0.03832 72 O 0.02545 -0.02742 0.01471 73 Ti 0.01943 -0.03349 0.00759 74 Ti 0.01841 0.00554 0.06502 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200509 0.000384 20.131498 ( 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 -0.003109 -0.000857 23.365934 ( 0.0000, 0.0000, 0.0000) 9 O 3.204265 0.001530 22.767077 ( 0.0000, 0.0000, 0.0000) 10 O 1.245038 1.549373 21.418944 ( 0.0000, 0.0000, 0.0000) 11 O 5.157865 1.550401 21.415164 ( 0.0000, 0.0000, 0.0000) 12 O 0.005324 0.001038 25.981857 ( 0.0000, 0.0000, 0.0000) 13 O 4.442960 1.506754 24.708304 ( 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 3.200429 3.110958 20.164620 ( 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 0.000628 3.128950 23.406952 ( 0.0000, 0.0000, 0.0000) 23 O 3.201439 3.104211 22.556468 ( 0.0000, 0.0000, 0.0000) 24 O 1.232108 4.664625 21.415693 ( 0.0000, 0.0000, 0.0000) 25 O 5.174757 4.663433 21.419859 ( 0.0000, 0.0000, 0.0000) 26 O 0.005328 3.074788 25.785633 ( 0.0000, 0.0000, 0.0000) 27 O 4.461786 4.669959 24.771931 ( 0.0000, 0.0000, 0.0000) 28 O 1.936334 4.671402 24.760573 ( 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 3.200908 6.216650 20.163073 ( 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 0.002558 6.201497 23.407090 ( 0.0000, 0.0000, 0.0000) 38 O 3.208843 6.228623 22.543649 ( 0.0000, 0.0000, 0.0000) 39 O 1.244719 7.776133 21.418645 ( 0.0000, 0.0000, 0.0000) 40 O 5.159655 7.776234 21.416319 ( 0.0000, 0.0000, 0.0000) 41 O 0.004949 6.255273 25.784709 ( 0.0000, 0.0000, 0.0000) 42 O 4.441502 7.823534 24.709939 ( 0.0000, 0.0000, 0.0000) 43 O 1.958863 7.820352 24.687362 ( 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 0.003679 0.000019 21.408354 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201685 1.510326 21.464703 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198569 0.002620 24.977000 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004517 1.467821 24.748399 ( 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 0.004291 3.104803 21.443728 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203375 4.663874 21.433975 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001361 4.664193 24.740594 ( 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 6.221630 21.445909 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203265 7.820758 21.462955 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003595 7.860834 24.748842 ( 0.0000, 0.0000, 0.0000) 69 O 3.180844 6.330306 26.780560 ( 0.0000, 0.0000, 0.0000) 70 O 3.188208 3.013133 26.758716 ( 0.0000, 0.0000, 0.0000) 71 O 3.174101 0.009439 26.649354 ( 0.0000, 0.0000, 0.0000) 72 O 1.958462 1.511004 24.680696 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196713 6.215219 25.141344 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197780 3.121505 25.118254 ( 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 17:41:12 -3.37 +inf -538.805598 3 1 iter: 2 17:42:12 -2.94 -2.82 -542.380812 3 1 iter: 3 17:43:12 -3.11 -1.78 -538.776361 3 1 iter: 4 17:44:12 -3.73 -3.23 -538.769660 3 1 iter: 5 17:45:12 -4.45 -3.56 -538.769362 3 1 iter: 6 17:46:12 -4.98 -3.68 -538.769032 2 1 iter: 7 17:47:12 -5.53 -3.74 -538.767903 2 1 iter: 8 17:48:12 -5.83 -4.08 -538.767604 2 1 iter: 9 17:49:12 -6.07 -4.16 -538.767768 2 1 iter: 10 17:50:12 -6.30 -4.15 -538.767322 2 1 iter: 11 17:51:12 -6.43 -4.18 -538.767340 2 1 iter: 12 17:52:12 -6.59 -4.38 -538.767521 2 1 iter: 13 17:53:12 -6.97 -4.29 -538.767297 2 1 iter: 14 17:54:12 -7.21 -4.60 -538.767332 2 1 iter: 15 17:55:12 -7.51 -4.75 -538.767346 2 1 Converged after 15 iterations. Dipole moment: (-62.011191, -49.573497, -0.741528) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +415.632054 Potential: -583.081088 External: +0.000000 XC: -395.375482 Entropy (-ST): -1.686609 Local: +24.900475 -------------------------- Free energy: -539.610650 Extrapolated: -538.767346 Dipole-layer corrected work functions: 5.685825, 7.935557 eV Fermi level: -6.81069 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.90675 0.48216 0 340 -6.88421 0.45063 0 341 -6.78549 0.29155 0 342 -6.77437 0.27345 1 339 -6.89846 0.47090 1 340 -6.84650 0.39239 1 341 -6.81669 0.34333 1 342 -6.79054 0.29987 No gap Forces in eV/Ang: 0 O 0.00046 -0.00023 -0.32334 1 O -0.00095 0.00007 0.47130 2 O -0.45368 -0.00520 -0.66154 3 O 0.45310 -0.00510 -0.66185 4 O -0.00631 0.00273 0.00436 5 O 0.01518 0.00050 0.37491 6 O 0.00563 0.03105 -0.08535 7 O -0.00417 0.03115 -0.07725 8 O 0.00417 0.00750 0.00261 9 O 0.02338 -0.00544 -0.01141 10 O -0.00995 0.00188 -0.00005 11 O -0.00444 0.00818 0.00966 12 O 0.00269 0.00742 -0.00477 13 O -0.00646 -0.00115 -0.02001 14 O 0.00054 0.00428 -0.31914 15 O -0.00129 0.00119 0.51498 16 O -0.45256 -0.00030 -0.64628 17 O 0.45232 -0.00023 -0.64668 18 O -0.00266 0.00225 0.00427 19 O 0.01324 -0.04300 0.44959 20 O -0.05629 -0.00013 -0.04160 21 O 0.05824 0.00025 -0.03479 22 O -0.00340 0.00125 0.00187 23 O 0.00022 -0.00703 -0.01079 24 O -0.00379 -0.00268 -0.00626 25 O 0.00167 0.00271 -0.01250 26 O -0.01046 -0.00613 0.00628 27 O -0.00597 -0.01624 -0.00294 28 O 0.01131 -0.02110 -0.00539 29 O 0.00053 -0.00414 -0.31767 30 O -0.00061 -0.00218 0.51378 31 O -0.45350 0.00551 -0.66107 32 O 0.45306 0.00535 -0.66148 33 O -0.00254 0.00025 0.00413 34 O 0.01137 0.04259 0.45326 35 O 0.00424 -0.02865 -0.08509 36 O -0.00237 -0.02930 -0.07746 37 O -0.01047 0.00612 -0.00093 38 O -0.03666 0.00466 0.02597 39 O -0.01087 0.01780 -0.00303 40 O -0.00589 0.00732 -0.01196 41 O -0.00863 -0.00241 0.02028 42 O -0.00756 -0.00486 0.00675 43 O 0.01124 -0.00465 0.04574 44 O -0.00007 0.00107 1.48410 45 O -0.00046 -0.01402 1.41774 46 O 0.00024 0.01282 1.41676 47 Ru 0.00039 0.00001 1.63464 48 Ru 0.00155 0.07330 -2.42279 49 Ru 0.00390 0.00295 0.00497 50 Ru -0.00570 0.10210 -0.34587 51 Ru -0.01296 0.00975 0.00880 52 Ru -0.00517 0.00282 -0.00518 53 Ru 0.00244 0.00264 0.03150 54 Ru -0.01318 0.00905 -0.00289 55 Ru 0.00020 -0.00543 1.63003 56 Ru 0.00128 0.00216 -2.38420 57 Ru 0.00429 -0.10613 0.27213 58 Ru -0.00415 0.00470 -0.25810 59 Ru 0.00355 0.00314 0.00269 60 Ru -0.00275 0.00885 -0.00402 61 Ru 0.01061 0.00252 0.00053 62 Ru 0.00010 0.00532 1.62931 63 Ru 0.00066 -0.07545 -2.42247 64 Ru 0.00145 0.10744 0.26381 65 Ru -0.00591 -0.10704 -0.34284 66 Ru -0.00173 0.00100 -0.01577 67 Ru -0.01282 -0.01343 -0.00708 68 Ru -0.00098 -0.00274 0.00008 69 O 0.02424 -0.00503 -0.00072 70 O 0.01324 -0.02661 0.06266 71 O 0.00771 -0.00079 -0.00226 72 O 0.00025 -0.00566 0.05967 73 Ti 0.00065 -0.01932 -0.00273 74 Ti 0.00920 -0.00524 0.01665 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200468 0.000530 20.132020 ( 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 -0.002986 -0.000460 23.367069 ( 0.0000, 0.0000, 0.0000) 9 O 3.204197 0.001890 22.768273 ( 0.0000, 0.0000, 0.0000) 10 O 1.244678 1.549639 21.419398 ( 0.0000, 0.0000, 0.0000) 11 O 5.157460 1.550642 21.415969 ( 0.0000, 0.0000, 0.0000) 12 O 0.003799 0.001012 25.982345 ( 0.0000, 0.0000, 0.0000) 13 O 4.442960 1.506618 24.709927 ( 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 3.200452 3.111134 20.164979 ( 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 0.000641 3.129042 23.408015 ( 0.0000, 0.0000, 0.0000) 23 O 3.201031 3.104036 22.556455 ( 0.0000, 0.0000, 0.0000) 24 O 1.231822 4.664385 21.415614 ( 0.0000, 0.0000, 0.0000) 25 O 5.175053 4.663577 21.420437 ( 0.0000, 0.0000, 0.0000) 26 O 0.004272 3.074846 25.787319 ( 0.0000, 0.0000, 0.0000) 27 O 4.461391 4.669454 24.772604 ( 0.0000, 0.0000, 0.0000) 28 O 1.936054 4.670735 24.763494 ( 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 3.200948 6.216744 20.163434 ( 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 0.002949 6.201259 23.408245 ( 0.0000, 0.0000, 0.0000) 38 O 3.207063 6.229183 22.544775 ( 0.0000, 0.0000, 0.0000) 39 O 1.244292 7.776576 21.418900 ( 0.0000, 0.0000, 0.0000) 40 O 5.159520 7.776312 21.416743 ( 0.0000, 0.0000, 0.0000) 41 O 0.003779 6.255598 25.786926 ( 0.0000, 0.0000, 0.0000) 42 O 4.441308 7.823815 24.710134 ( 0.0000, 0.0000, 0.0000) 43 O 1.958264 7.820722 24.691303 ( 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 0.003283 0.000333 21.408695 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201467 1.510231 21.465024 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198703 0.002842 24.979887 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003606 1.468304 24.749407 ( 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 0.004242 3.104901 21.445005 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203239 4.664146 21.434292 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000716 4.664576 24.742509 ( 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 0.005047 6.221643 21.446265 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202853 7.821185 21.463326 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002971 7.860735 24.749537 ( 0.0000, 0.0000, 0.0000) 69 O 3.181365 6.331140 26.781860 ( 0.0000, 0.0000, 0.0000) 70 O 3.190586 3.012490 26.762346 ( 0.0000, 0.0000, 0.0000) 71 O 3.177157 0.007737 26.652565 ( 0.0000, 0.0000, 0.0000) 72 O 1.957799 1.510485 24.685582 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196469 6.215121 25.142587 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197856 3.121255 25.122484 ( 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 17:57:24 -3.39 +inf -538.806487 3 1 iter: 2 17:58:24 -2.79 -2.74 -543.844501 3 1 iter: 3 17:59:24 -2.95 -1.76 -538.780402 3 1 iter: 4 18:00:24 -3.81 -3.12 -538.770731 3 1 iter: 5 18:01:24 -4.43 -3.53 -538.769244 3 1 iter: 6 18:02:24 -4.91 -3.78 -538.768411 3 1 iter: 7 18:03:24 -5.37 -3.96 -538.768233 2 1 iter: 8 18:04:24 -5.67 -4.09 -538.767870 2 1 iter: 9 18:05:23 -6.04 -4.21 -538.767909 2 1 iter: 10 18:06:22 -6.17 -4.26 -538.767958 2 1 iter: 11 18:07:22 -6.31 -4.18 -538.767523 2 1 iter: 12 18:08:22 -6.61 -4.17 -538.767593 2 1 iter: 13 18:09:21 -6.84 -4.30 -538.767755 2 1 iter: 14 18:10:21 -7.12 -4.48 -538.767639 2 1 iter: 15 18:11:21 -7.43 -4.61 -538.767614 2 1 Converged after 15 iterations. Dipole moment: (-61.733077, -49.539704, -0.740462) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +415.238876 Potential: -582.769084 External: +0.000000 XC: -395.301444 Entropy (-ST): -1.687777 Local: +24.907925 -------------------------- Free energy: -539.611503 Extrapolated: -538.767614 Dipole-layer corrected work functions: 5.686373, 7.932870 eV Fermi level: -6.80962 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.90564 0.48211 0 340 -6.88338 0.45098 0 341 -6.78431 0.29138 0 342 -6.77278 0.27261 1 339 -6.89718 0.47061 1 340 -6.84558 0.39263 1 341 -6.81537 0.34292 1 342 -6.78896 0.29901 No gap Forces in eV/Ang: 0 O 0.00050 -0.00030 -0.32512 1 O -0.00099 -0.00014 0.47120 2 O -0.45453 -0.00512 -0.66115 3 O 0.45395 -0.00504 -0.66147 4 O -0.00710 0.00521 -0.00953 5 O 0.01346 0.00235 0.37855 6 O 0.00487 0.03084 -0.08543 7 O -0.00315 0.03102 -0.07726 8 O 0.00384 0.00822 -0.00705 9 O 0.01969 -0.00947 -0.00658 10 O -0.00567 -0.00191 -0.00421 11 O -0.00198 0.00726 0.00584 12 O 0.01016 0.00785 -0.00450 13 O -0.01870 0.00126 -0.02211 14 O 0.00052 0.00469 -0.32140 15 O -0.00125 0.00137 0.51485 16 O -0.45337 -0.00021 -0.64597 17 O 0.45314 -0.00016 -0.64635 18 O -0.00102 -0.00129 -0.00165 19 O 0.01169 -0.04368 0.45944 20 O -0.05649 0.00004 -0.04236 21 O 0.05855 0.00054 -0.03627 22 O -0.00040 -0.00152 0.00097 23 O -0.00076 -0.00321 -0.00490 24 O 0.00224 -0.00066 -0.00305 25 O -0.00890 0.00359 -0.01124 26 O -0.00807 -0.00321 -0.00087 27 O -0.01636 -0.00843 -0.00037 28 O 0.01531 -0.02507 -0.01328 29 O 0.00053 -0.00420 -0.31988 30 O -0.00077 -0.00242 0.51336 31 O -0.45435 0.00535 -0.66078 32 O 0.45390 0.00523 -0.66118 33 O -0.00218 0.00395 0.00161 34 O 0.01112 0.04323 0.45773 35 O 0.00354 -0.02844 -0.08535 36 O -0.00154 -0.02924 -0.07768 37 O -0.01011 0.01322 -0.00463 38 O -0.03457 -0.00034 0.02617 39 O -0.00659 0.01842 -0.00319 40 O -0.00828 0.00706 -0.01058 41 O -0.00939 -0.01382 0.00300 42 O -0.01576 -0.01237 0.00747 43 O 0.02209 -0.00129 0.02019 44 O -0.00008 0.00088 1.47792 45 O -0.00042 -0.01391 1.41145 46 O 0.00007 0.01277 1.41050 47 Ru 0.00040 -0.00006 1.63669 48 Ru 0.00148 0.07368 -2.42746 49 Ru 0.00365 0.00368 0.00776 50 Ru -0.00567 0.10288 -0.34423 51 Ru -0.01027 0.00695 0.01436 52 Ru -0.00800 0.00703 -0.00040 53 Ru -0.01155 -0.00464 0.01971 54 Ru -0.00289 0.00166 -0.01326 55 Ru 0.00020 -0.00517 1.63201 56 Ru 0.00130 0.00216 -2.38902 57 Ru 0.00430 -0.10602 0.27350 58 Ru -0.00451 0.00318 -0.25709 59 Ru -0.00073 0.00056 -0.01128 60 Ru 0.00063 0.00890 0.00202 61 Ru 0.01954 0.00367 -0.01070 62 Ru 0.00012 0.00514 1.63135 63 Ru 0.00080 -0.07570 -2.42722 64 Ru 0.00224 0.10824 0.26535 65 Ru -0.00586 -0.10678 -0.34287 66 Ru -0.00607 0.00686 -0.01345 67 Ru -0.00957 -0.01690 0.00418 68 Ru 0.00279 -0.00274 -0.00931 69 O 0.02434 -0.00794 -0.00247 70 O -0.01344 -0.02363 0.05891 71 O 0.02716 -0.00985 0.00388 72 O 0.01804 -0.00885 0.04004 73 Ti 0.00502 -0.02112 -0.00449 74 Ti -0.00365 -0.00540 -0.00156 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200130 0.001047 20.132315 ( 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 -0.003320 -0.000341 23.368037 ( 0.0000, 0.0000, 0.0000) 9 O 3.205730 0.001667 22.769622 ( 0.0000, 0.0000, 0.0000) 10 O 1.243858 1.550061 21.420306 ( 0.0000, 0.0000, 0.0000) 11 O 5.156942 1.551342 21.416997 ( 0.0000, 0.0000, 0.0000) 12 O 0.002663 0.001945 25.982332 ( 0.0000, 0.0000, 0.0000) 13 O 4.442084 1.506633 24.710328 ( 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 3.200303 3.111154 20.165226 ( 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 0.000072 3.129871 23.408812 ( 0.0000, 0.0000, 0.0000) 23 O 3.201229 3.103662 22.555711 ( 0.0000, 0.0000, 0.0000) 24 O 1.231520 4.664039 21.415079 ( 0.0000, 0.0000, 0.0000) 25 O 5.175281 4.664180 21.419814 ( 0.0000, 0.0000, 0.0000) 26 O 0.002873 3.074778 25.788839 ( 0.0000, 0.0000, 0.0000) 27 O 4.459967 4.667786 24.773843 ( 0.0000, 0.0000, 0.0000) 28 O 1.936280 4.669056 24.765977 ( 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 3.200687 6.216922 20.163567 ( 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 0.002846 6.201616 23.408960 ( 0.0000, 0.0000, 0.0000) 38 O 3.203615 6.230010 22.547150 ( 0.0000, 0.0000, 0.0000) 39 O 1.243595 7.777977 21.418569 ( 0.0000, 0.0000, 0.0000) 40 O 5.158971 7.776484 21.415602 ( 0.0000, 0.0000, 0.0000) 41 O 0.002643 6.255767 25.789281 ( 0.0000, 0.0000, 0.0000) 42 O 4.440921 7.823456 24.711594 ( 0.0000, 0.0000, 0.0000) 43 O 1.958527 7.820745 24.696448 ( 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 0.002321 0.000918 21.409076 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201013 1.510181 21.465218 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198681 0.002732 24.983693 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001486 1.469321 24.749429 ( 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 0.004156 3.105282 21.446220 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203129 4.664821 21.434312 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000076 4.665486 24.744068 ( 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 0.005094 6.222037 21.445750 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201975 7.821122 21.463420 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002440 7.860977 24.749850 ( 0.0000, 0.0000, 0.0000) 69 O 3.182779 6.332371 26.784201 ( 0.0000, 0.0000, 0.0000) 70 O 3.193410 3.011921 26.768898 ( 0.0000, 0.0000, 0.0000) 71 O 3.182415 0.004240 26.656952 ( 0.0000, 0.0000, 0.0000) 72 O 1.957099 1.508908 24.693110 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196672 6.213967 25.144592 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197025 3.120209 25.128951 ( 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 18:13:33 -3.03 +inf -539.122034 3 1 iter: 2 18:14:32 -2.01 -2.33 -573.944622 4 1 iter: 3 18:15:32 -2.25 -1.40 -538.951995 3 1 iter: 4 18:16:31 -2.87 -2.47 -538.787276 3 1 iter: 5 18:17:31 -3.44 -2.90 -538.774047 3 1 iter: 6 18:18:31 -3.82 -3.20 -538.769701 3 1 iter: 7 18:19:31 -4.30 -3.69 -538.769353 2 1 iter: 8 18:20:31 -4.77 -3.85 -538.768362 2 1 iter: 9 18:21:31 -5.03 -3.82 -538.768924 2 1 iter: 10 18:22:30 -5.46 -3.96 -538.768427 2 1 iter: 11 18:23:30 -5.73 -4.15 -538.768373 2 1 iter: 12 18:24:30 -5.92 -4.26 -538.768420 2 1 iter: 13 18:25:29 -6.23 -4.26 -538.768066 2 1 iter: 14 18:26:29 -6.63 -4.14 -538.768078 2 1 iter: 15 18:27:29 -6.78 -4.18 -538.768435 2 1 iter: 16 18:28:28 -6.88 -4.31 -538.768090 2 1 iter: 17 18:29:28 -6.96 -4.32 -538.768142 2 1 iter: 18 18:30:27 -7.10 -4.47 -538.768196 2 1 iter: 19 18:31:26 -7.45 -4.72 -538.768189 2 1 Converged after 19 iterations. Dipole moment: (-61.301221, -49.394358, -0.741717) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.550090 Potential: -582.192432 External: +0.000000 XC: -395.185113 Entropy (-ST): -1.689066 Local: +24.903799 -------------------------- Free energy: -539.612722 Extrapolated: -538.768189 Dipole-layer corrected work functions: 5.686241, 7.936546 eV Fermi level: -6.81139 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.90610 0.48034 0 340 -6.88494 0.45066 0 341 -6.78594 0.29115 0 342 -6.77481 0.27304 1 339 -6.89913 0.47086 1 340 -6.84777 0.39330 1 341 -6.81735 0.34325 1 342 -6.79102 0.29949 No gap Forces in eV/Ang: 0 O 0.00061 -0.00005 -0.32488 1 O -0.00091 -0.00060 0.47171 2 O -0.45390 -0.00512 -0.66170 3 O 0.45336 -0.00508 -0.66198 4 O -0.00529 0.00033 -0.01442 5 O 0.01064 0.00710 0.38090 6 O 0.00516 0.03073 -0.08548 7 O -0.00346 0.03133 -0.07780 8 O 0.00240 0.01369 -0.01635 9 O -0.00143 -0.00553 -0.01515 10 O 0.00326 -0.00555 -0.00666 11 O 0.00087 0.00527 0.00167 12 O 0.01018 -0.00203 -0.00150 13 O -0.02591 0.00335 -0.01584 14 O 0.00040 0.00510 -0.32095 15 O -0.00098 0.00132 0.51597 16 O -0.45271 -0.00009 -0.64661 17 O 0.45258 -0.00012 -0.64688 18 O 0.00001 0.00083 -0.00379 19 O 0.01146 -0.04470 0.46440 20 O -0.05644 0.00008 -0.04161 21 O 0.05803 0.00052 -0.03640 22 O 0.00304 -0.00500 -0.00290 23 O -0.00920 0.00572 -0.00207 24 O 0.00629 0.00583 0.00340 25 O -0.01843 0.00486 -0.00280 26 O -0.00463 0.00915 -0.01246 27 O 0.00155 -0.00110 -0.00245 28 O 0.00079 -0.01808 -0.00551 29 O 0.00033 -0.00396 -0.31946 30 O -0.00087 -0.00244 0.51402 31 O -0.45378 0.00524 -0.66147 32 O 0.45330 0.00523 -0.66177 33 O -0.00401 0.00276 0.00610 34 O 0.01265 0.04488 0.45411 35 O 0.00377 -0.02785 -0.08499 36 O -0.00205 -0.02893 -0.07748 37 O -0.00712 0.01391 -0.00598 38 O -0.01761 -0.01542 0.01562 39 O 0.00143 0.01061 0.00323 40 O -0.00726 0.00384 0.00294 41 O -0.00395 -0.01921 -0.01975 42 O -0.00513 -0.01036 -0.00093 43 O 0.00413 0.00414 -0.00305 44 O -0.00008 0.00054 1.48247 45 O -0.00029 -0.01391 1.41564 46 O -0.00020 0.01276 1.41485 47 Ru 0.00039 -0.00008 1.63560 48 Ru 0.00130 0.07384 -2.42535 49 Ru 0.00341 0.00482 0.00974 50 Ru -0.00526 0.10403 -0.34013 51 Ru -0.00545 0.00135 0.01455 52 Ru -0.00638 -0.00062 0.01818 53 Ru -0.01067 -0.02121 0.03895 54 Ru 0.01901 -0.00664 0.00457 55 Ru 0.00018 -0.00507 1.63088 56 Ru 0.00115 0.00194 -2.38700 57 Ru 0.00350 -0.10570 0.27611 58 Ru -0.00442 -0.00047 -0.25417 59 Ru -0.00742 0.00208 -0.02139 60 Ru -0.00097 0.00135 0.02141 61 Ru 0.01642 -0.00689 -0.00429 62 Ru 0.00015 0.00512 1.63024 63 Ru 0.00108 -0.07535 -2.42507 64 Ru 0.00294 0.10878 0.26473 65 Ru -0.00532 -0.10579 -0.34102 66 Ru -0.00996 0.00836 -0.00306 67 Ru -0.00381 -0.00201 0.02580 68 Ru 0.00305 -0.00745 0.01127 69 O 0.01900 -0.00995 -0.01290 70 O -0.02086 -0.01724 0.04524 71 O 0.02363 -0.00404 -0.02294 72 O 0.01617 -0.00290 -0.00116 73 Ti 0.00074 -0.01647 0.01140 74 Ti 0.00115 -0.00142 0.00589 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199795 0.001246 20.132448 ( 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 -0.003079 0.000492 23.368559 ( 0.0000, 0.0000, 0.0000) 9 O 3.206323 0.001509 22.770275 ( 0.0000, 0.0000, 0.0000) 10 O 1.243647 1.550190 21.420527 ( 0.0000, 0.0000, 0.0000) 11 O 5.156626 1.551895 21.417639 ( 0.0000, 0.0000, 0.0000) 12 O 0.002011 0.001821 25.983305 ( 0.0000, 0.0000, 0.0000) 13 O 4.441336 1.506358 24.710254 ( 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 3.200278 3.111230 20.165426 ( 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 -0.000054 3.129605 23.409357 ( 0.0000, 0.0000, 0.0000) 23 O 3.200872 3.103450 22.555710 ( 0.0000, 0.0000, 0.0000) 24 O 1.231471 4.663846 21.414881 ( 0.0000, 0.0000, 0.0000) 25 O 5.175247 4.664243 21.419326 ( 0.0000, 0.0000, 0.0000) 26 O 0.001719 3.074458 25.789278 ( 0.0000, 0.0000, 0.0000) 27 O 4.459416 4.667538 24.774639 ( 0.0000, 0.0000, 0.0000) 28 O 1.936479 4.667700 24.767430 ( 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 3.200620 6.217079 20.163982 ( 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 0.002460 6.201986 23.409385 ( 0.0000, 0.0000, 0.0000) 38 O 3.201551 6.230132 22.549028 ( 0.0000, 0.0000, 0.0000) 39 O 1.243113 7.778979 21.418856 ( 0.0000, 0.0000, 0.0000) 40 O 5.158661 7.776831 21.415406 ( 0.0000, 0.0000, 0.0000) 41 O 0.001577 6.255736 25.790464 ( 0.0000, 0.0000, 0.0000) 42 O 4.440336 7.823284 24.712039 ( 0.0000, 0.0000, 0.0000) 43 O 1.958343 7.821216 24.698831 ( 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 0.001739 0.001433 21.409552 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200709 1.510098 21.465801 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198505 0.002414 24.987081 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000950 1.469066 24.750254 ( 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 0.004130 3.105384 21.446823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203152 4.665098 21.435077 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000013 4.665785 24.744711 ( 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 0.004948 6.222338 21.445351 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201398 7.821100 21.464297 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001849 7.861025 24.750388 ( 0.0000, 0.0000, 0.0000) 69 O 3.183627 6.333066 26.785844 ( 0.0000, 0.0000, 0.0000) 70 O 3.194673 3.011203 26.773606 ( 0.0000, 0.0000, 0.0000) 71 O 3.186004 0.002402 26.659527 ( 0.0000, 0.0000, 0.0000) 72 O 1.957265 1.508029 24.697086 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196347 6.213369 25.146496 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197237 3.119585 25.133319 ( 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 18:33:38 -3.39 +inf -538.855019 3 1 iter: 2 18:34:38 -2.63 -2.65 -547.767522 3 1 iter: 3 18:35:38 -2.82 -1.61 -538.786172 4 1 iter: 4 18:36:38 -3.64 -2.99 -538.771455 3 1 iter: 5 18:37:37 -4.10 -3.38 -538.769712 3 1 iter: 6 18:38:37 -4.57 -3.66 -538.769706 3 1 iter: 7 18:39:36 -4.97 -3.95 -538.769450 3 1 iter: 8 18:40:36 -5.30 -4.09 -538.769041 2 1 iter: 9 18:41:36 -5.70 -4.20 -538.768904 2 1 iter: 10 18:42:35 -5.88 -4.29 -538.769486 2 1 iter: 11 18:43:35 -6.33 -3.92 -538.768668 2 1 iter: 12 18:44:35 -6.29 -4.16 -538.768604 3 1 iter: 13 18:45:35 -6.65 -4.22 -538.768614 2 1 iter: 14 18:46:34 -6.84 -4.39 -538.768593 2 1 iter: 15 18:47:34 -7.15 -4.39 -538.768570 2 1 iter: 16 18:48:33 -6.71 -4.40 -538.769678 2 1 iter: 17 18:49:33 -6.78 -3.83 -538.768670 2 1 iter: 18 18:50:32 -7.19 -4.75 -538.768636 2 1 iter: 19 18:51:32 -7.28 -4.62 -538.768668 2 1 iter: 20 18:52:31 -7.59 -4.83 -538.768690 2 1 Converged after 20 iterations. Dipole moment: (-61.049540, -49.319645, -0.741836) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.205627 Potential: -581.913832 External: +0.000000 XC: -395.117348 Entropy (-ST): -1.689147 Local: +24.901437 -------------------------- Free energy: -539.613264 Extrapolated: -538.768690 Dipole-layer corrected work functions: 5.686072, 7.936740 eV Fermi level: -6.81141 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.90577 0.47989 0 340 -6.88490 0.45060 0 341 -6.78621 0.29155 0 342 -6.77488 0.27313 1 339 -6.89921 0.47095 1 340 -6.84788 0.39346 1 341 -6.81758 0.34361 1 342 -6.79116 0.29971 No gap Forces in eV/Ang: 0 O 0.00070 -0.00001 -0.32471 1 O -0.00078 -0.00078 0.47244 2 O -0.45376 -0.00508 -0.66168 3 O 0.45324 -0.00510 -0.66194 4 O -0.00259 -0.00130 -0.01040 5 O 0.00845 0.00904 0.38490 6 O 0.00528 0.03079 -0.08548 7 O -0.00359 0.03185 -0.07832 8 O -0.00169 0.00308 -0.01367 9 O -0.01038 -0.00200 -0.01192 10 O 0.00145 -0.00442 -0.00418 11 O -0.00060 0.00298 0.00001 12 O 0.00909 -0.00126 -0.01105 13 O -0.02045 0.00488 -0.00786 14 O 0.00031 0.00527 -0.32045 15 O -0.00088 0.00136 0.51656 16 O -0.45253 0.00004 -0.64665 17 O 0.45245 -0.00002 -0.64687 18 O -0.00015 0.00174 -0.00319 19 O 0.01144 -0.04506 0.46545 20 O -0.05640 0.00035 -0.04152 21 O 0.05781 0.00076 -0.03670 22 O 0.00352 -0.00406 -0.00649 23 O -0.00631 0.00768 -0.00482 24 O 0.00344 0.00968 0.00768 25 O -0.01900 0.00878 0.00410 26 O 0.00168 0.01423 -0.01286 27 O 0.00497 -0.00307 -0.00046 28 O -0.00344 -0.01215 0.00336 29 O 0.00025 -0.00364 -0.31938 30 O -0.00099 -0.00239 0.51459 31 O -0.45368 0.00508 -0.66151 32 O 0.45317 0.00515 -0.66177 33 O -0.00487 0.00044 0.00527 34 O 0.01309 0.04641 0.45343 35 O 0.00399 -0.02789 -0.08503 36 O -0.00238 -0.02938 -0.07771 37 O -0.00260 0.01152 -0.00603 38 O -0.00462 -0.02218 0.01126 39 O 0.00684 0.00258 0.00243 40 O -0.01008 -0.00007 0.00795 41 O 0.00407 -0.02240 -0.02509 42 O 0.00008 -0.01212 -0.00164 43 O -0.00032 0.00013 -0.00397 44 O -0.00006 0.00020 1.48270 45 O -0.00027 -0.01365 1.41588 46 O -0.00031 0.01271 1.41504 47 Ru 0.00039 -0.00020 1.63479 48 Ru 0.00122 0.07394 -2.42406 49 Ru 0.00286 0.00489 0.01277 50 Ru -0.00476 0.10458 -0.33855 51 Ru -0.00065 -0.00220 0.00815 52 Ru -0.00101 -0.00105 0.01689 53 Ru -0.00422 -0.02231 -0.00022 54 Ru 0.01696 -0.00652 0.01125 55 Ru 0.00017 -0.00491 1.62996 56 Ru 0.00112 0.00190 -2.38595 57 Ru 0.00308 -0.10515 0.28013 58 Ru -0.00433 -0.00281 -0.25309 59 Ru -0.00795 0.00502 -0.02505 60 Ru -0.00556 -0.00370 0.01915 61 Ru 0.00955 -0.01306 -0.00537 62 Ru 0.00016 0.00510 1.62941 63 Ru 0.00123 -0.07534 -2.42398 64 Ru 0.00331 0.10875 0.26988 65 Ru -0.00496 -0.10486 -0.33988 66 Ru -0.01031 0.00611 0.00107 67 Ru -0.00059 0.00330 0.02317 68 Ru 0.00079 -0.00409 0.01405 69 O 0.01711 -0.00513 0.00012 70 O -0.00862 -0.00785 0.02136 71 O -0.00662 0.00129 -0.01026 72 O 0.00915 0.00130 -0.00606 73 Ti 0.00101 -0.01471 0.00272 74 Ti 0.00295 0.00945 0.01530 Writing to Ti-BD-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.275 4.274 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 476.677 476.677 0.9% | Hamiltonian: 19.832 0.006 0.0% | Atomic: 2.641 0.032 0.0% | XC Correction: 2.609 2.609 0.0% | Calculate atomic Hamiltonians: 0.340 0.340 0.0% | Communicate: 8.346 8.346 0.0% | Hartree integrate/restrict: 0.149 0.149 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.975 1.965 0.0% | Communicate bwd 0: 0.536 0.536 0.0% | Communicate bwd 1: 0.587 0.587 0.0% | Communicate fwd 0: 0.516 0.516 0.0% | Communicate fwd 1: 0.628 0.628 0.0% | fft: 0.357 0.357 0.0% | fft2: 0.385 0.385 0.0% | XC 3D grid: 3.357 3.357 0.0% | vbar: 0.018 0.018 0.0% | LCAO initialization: 47.369 4.718 0.0% | LCAO eigensolver: 23.336 0.024 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.920 7.920 0.0% | Orbital Layouts: 15.333 15.333 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.058 0.058 0.0% | LCAO to grid: 15.752 15.752 0.0% | Set positions (LCAO WFS): 3.564 2.840 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.380 0.380 0.0% | mktci: 0.338 0.338 0.0% | Redistribute: 0.050 0.050 0.0% | SCF-cycle: 52178.606 2.113 0.0% | Davidson: 51348.503 8202.329 15.0% |-----| Apply hamiltonian: 1051.310 1051.310 1.9% || Subspace diag: 7957.731 0.532 0.0% | calc_h_matrix: 2920.523 2023.333 3.7% || Apply hamiltonian: 897.189 897.189 1.6% || diagonalize: 392.904 392.904 0.7% | rotate_psi: 4643.772 4643.772 8.5% |--| calc. matrices: 20540.625 14585.306 26.7% |----------| Apply hamiltonian: 5955.319 5955.319 10.9% |---| diagonalize: 4205.998 4205.998 7.7% |--| rotate_psi: 9390.511 9390.511 17.2% |------| Density: 109.846 0.029 0.0% | Atomic density matrices: 12.568 12.568 0.0% | Mix: 4.137 4.137 0.0% | Multipole moments: 0.831 0.831 0.0% | Pseudo density: 92.280 92.257 0.2% | Symmetrize density: 0.024 0.024 0.0% | Hamiltonian: 494.930 0.146 0.0% | Atomic: 65.869 0.821 0.0% | XC Correction: 65.048 65.048 0.1% | Calculate atomic Hamiltonians: 8.428 8.428 0.0% | Communicate: 206.312 206.312 0.4% | Hartree integrate/restrict: 3.724 3.724 0.0% | Poisson: 125.419 49.200 0.1% | Communicate bwd 0: 13.732 13.732 0.0% | Communicate bwd 1: 15.111 15.111 0.0% | Communicate fwd 0: 12.963 12.963 0.0% | Communicate fwd 1: 15.852 15.852 0.0% | fft: 8.888 8.888 0.0% | fft2: 9.672 9.672 0.0% | XC 3D grid: 84.601 84.601 0.2% | vbar: 0.431 0.431 0.0% | Orthonormalize: 223.214 0.034 0.0% | calc_s_matrix: 38.519 38.519 0.1% | inverse-cholesky: 93.038 93.038 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 91.616 91.616 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1811.704 1811.704 3.3% || ------------------------------------------------------------------- Total: 54538.514 100.0% Memory usage: 506.71 MiB Date: Thu Nov 25 18:52:45 2021