___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node438.cluster Date: Wed Nov 24 23:28:17 2021 Arch: x86_64 Pid: 20732 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: -2860173.913566 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: 81.88 MiB Calculator: 226.92 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 3.99 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: 219.50 MiB Arrays psit_nG: 144.14 MiB Eigensolver: 74.30 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 410 Bands to converge: occupied states only Number of valence electrons: 676 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set O Ru O O O O Ti Ti O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192223 -0.000273 20.171778 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.192193 3.108995 20.171937 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 1.998374 4.682946 24.614540 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.204165 6.217448 20.182013 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 41 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 42 O 1.999031 7.751599 24.617311 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242969 0.018029 24.760681 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.030854 1.555053 24.737207 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.242174 3.092076 24.760342 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 68 O 3.253471 6.209818 26.530273 ( 0.0000, 0.0000, 0.0000) 69 O 2.897494 2.823451 26.394774 ( 0.0000, 0.0000, 0.0000) 70 O 2.897006 0.285831 26.395060 ( 0.0000, 0.0000, 0.0000) 71 O 1.998374 1.582946 24.614540 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.206120 6.217839 24.829748 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.028857 4.672997 24.677563 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:30:17 +0.44 +inf -685.116200 2 1 iter: 2 23:31:18 +1.77 -1.02 -1917.559133 37 1 iter: 3 23:32:19 +0.13 -0.64 -578.422472 38 1 iter: 4 23:33:21 +1.13 -1.12 -667.146768 37 1 iter: 5 23:34:22 +1.03 -1.06 -616.884550 4 1 iter: 6 23:35:24 +0.21 -1.15 -558.287777 37 1 iter: 7 23:36:25 -0.07 -1.31 -568.325074 36 1 iter: 8 23:37:26 -0.87 -1.27 -551.943530 36 1 iter: 9 23:38:28 -0.40 -1.31 -538.963001 32 1 iter: 10 23:39:29 -0.79 -1.43 -535.725206 3 1 iter: 11 23:40:30 -0.97 -1.47 -534.003088 4 1 iter: 12 23:41:32 -1.21 -1.51 -534.891704 3 1 iter: 13 23:42:33 -1.22 -1.51 -533.570650 3 1 iter: 14 23:43:35 -1.26 -1.56 -533.655139 3 1 iter: 15 23:44:36 -1.57 -1.63 -531.393335 4 1 iter: 16 23:45:37 -1.86 -1.74 -532.180498 4 1 iter: 17 23:46:39 -2.03 -1.75 -537.722969 4 1 iter: 18 23:47:40 -2.25 -1.58 -531.282389 4 1 iter: 19 23:48:42 -2.46 -1.89 -532.338328 4 1 iter: 20 23:49:43 -2.43 -1.85 -532.459388 3 1 iter: 21 23:50:44 -2.52 -1.90 -530.998904 4 1 iter: 22 23:51:46 -2.95 -2.25 -530.943963 3 1 iter: 23 23:52:47 -3.08 -2.27 -530.773039 3 1 iter: 24 23:53:48 -3.46 -2.59 -530.754045 3 1 iter: 25 23:54:49 -3.77 -2.64 -530.746749 3 1 iter: 26 23:55:51 -3.88 -2.69 -530.752247 3 1 iter: 27 23:56:53 -3.85 -2.74 -530.730749 3 1 iter: 28 23:57:54 -3.78 -2.84 -530.747246 3 1 iter: 29 23:58:55 -3.99 -2.95 -530.739837 3 1 iter: 30 23:59:57 -4.26 -2.93 -530.745689 3 1 iter: 31 00:00:58 -4.61 -3.06 -530.745676 3 1 iter: 32 00:01:59 -4.76 -3.10 -530.740624 3 1 iter: 33 00:03:01 -5.00 -3.30 -530.734927 3 1 iter: 34 00:04:02 -5.44 -3.41 -530.739245 3 1 iter: 35 00:05:03 -5.06 -3.37 -530.735043 3 1 iter: 36 00:06:05 -5.46 -3.28 -530.734170 2 1 iter: 37 00:07:06 -5.40 -3.61 -530.734519 3 1 iter: 38 00:08:08 -5.33 -3.78 -530.733704 2 1 iter: 39 00:09:09 -5.83 -3.61 -530.733776 2 1 iter: 40 00:10:10 -6.14 -3.87 -530.735195 2 1 iter: 41 00:11:12 -6.61 -3.86 -530.734284 2 1 iter: 42 00:12:13 -6.35 -3.95 -530.735162 2 1 iter: 43 00:13:15 -6.39 -3.94 -530.735226 2 1 iter: 44 00:14:16 -6.86 -3.96 -530.734303 2 1 iter: 45 00:15:17 -6.65 -4.03 -530.735177 2 1 iter: 46 00:16:19 -6.82 -4.02 -530.734979 2 1 iter: 47 00:17:20 -6.94 -4.16 -530.734619 2 1 iter: 48 00:18:22 -7.06 -4.24 -530.734644 2 1 iter: 49 00:19:23 -7.27 -4.31 -530.734767 2 1 iter: 50 00:20:25 -7.13 -4.43 -530.734347 2 1 iter: 51 00:21:26 -7.49 -4.33 -530.734846 2 1 Converged after 51 iterations. Dipole moment: (-76.166600, -61.130000, -0.424668) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.671863 Potential: -588.293562 External: +0.000000 XC: -393.484673 Entropy (-ST): -1.734279 Local: +24.238665 -------------------------- Free energy: -531.601986 Extrapolated: -530.734846 Dipole-layer corrected work functions: 5.684743, 6.973148 eV Fermi level: -6.32895 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.40547 0.45499 0 337 -6.39008 0.43217 0 338 -6.29103 0.27089 0 339 -6.27002 0.23787 1 336 -6.41169 0.46388 1 337 -6.34524 0.36044 1 338 -6.32299 0.32341 1 339 -6.28117 0.25519 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00034 0.00110 -0.30809 1 O 0.00106 -0.00572 0.47723 2 O -0.44998 -0.00005 -0.66185 3 O 0.45351 0.00064 -0.66451 4 O 0.02549 -0.05068 -0.12724 5 O -0.04644 0.18677 0.38994 6 O -0.01933 -0.00377 -0.02604 7 O 0.01196 -0.00379 -0.05246 8 O -0.37285 -0.48871 -0.20758 9 O 0.13069 -0.14846 -0.44934 10 O 0.02947 0.10108 -0.00124 11 O -0.06035 0.07350 0.04008 12 O -0.65834 -0.69491 -0.31146 13 O 0.79397 -0.07748 0.23253 14 O -0.00462 0.01317 -0.35719 15 O 0.00446 -0.00212 0.45237 16 O -0.44992 -0.00528 -0.66358 17 O 0.45008 -0.00815 -0.66330 18 O 0.02342 0.02915 -0.09030 19 O -0.04407 -0.00039 0.38532 20 O -0.03791 -0.01511 -0.02604 21 O 0.03696 -0.00140 -0.02523 22 O -0.36960 0.72035 -0.07191 23 O 0.12984 0.15483 -0.26329 24 O -0.06388 0.01165 -0.01970 25 O 0.05769 0.01333 -0.03913 26 O -0.60173 0.64436 0.53874 27 O 1.59951 -0.42808 0.38129 28 O -1.59194 -0.35431 0.05321 29 O 0.00118 0.04551 -0.35680 30 O -0.00862 0.00191 0.51945 31 O -0.45396 0.00426 -0.65944 32 O 0.45420 0.00648 -0.66011 33 O -0.01636 0.00435 0.07243 34 O -0.06244 0.07646 0.26067 35 O -0.03351 0.01431 -0.02811 36 O 0.03740 0.00045 -0.02130 37 O -0.09361 -0.12232 0.70933 38 O 0.08875 0.01809 -1.99887 39 O -0.03328 -0.07160 -0.04142 40 O 0.00305 -0.08959 -0.05877 41 O 1.06482 0.57233 0.55652 42 O -0.88925 0.39238 0.17576 43 O 0.00563 0.00376 1.41503 44 O 0.00414 0.00190 1.41002 45 O 0.00067 -0.00230 1.40713 46 Ru -0.00153 -0.00153 1.60478 47 Ru -0.01321 0.00599 -2.36944 48 Ru 0.00312 0.01467 0.32834 49 Ru 0.01935 0.01364 -0.33127 50 Ru 0.00492 -0.47704 0.18346 51 Ru -0.03256 -0.00898 0.20592 52 Ru -0.95337 -1.22893 0.20381 53 Ru 1.02857 0.47403 -0.59153 54 Ru -0.00206 -0.00090 1.61709 55 Ru -0.00396 0.00974 -2.36749 56 Ru -0.00086 0.00055 0.31562 57 Ru 0.01497 -0.04605 -0.27897 58 Ru -0.04206 -0.00344 -0.26951 59 Ru -0.00091 0.19110 0.35845 60 Ru -0.89362 1.41892 0.51966 61 Ru -0.00087 -0.00097 1.62747 62 Ru -0.00271 -0.01770 -2.37162 63 Ru 0.02875 -0.00055 0.31861 64 Ru 0.00113 -0.09097 -0.32025 65 Ru 0.05788 0.02735 -0.22312 66 Ru -0.00378 -0.11244 0.32028 67 Ru 0.37876 2.25320 -0.28523 68 O 0.06309 0.04253 -0.25582 69 O 0.86567 0.81383 0.58068 70 O 0.69562 -0.69595 0.75319 71 O -1.00467 -0.53404 -1.91920 72 Ti 0.15483 -0.26068 2.02432 73 Ti 0.35568 -2.31332 -0.79771 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192587 -0.000997 20.169961 ( 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 0.062919 0.026979 23.374774 ( 0.0000, 0.0000, 0.0000) 9 O 3.184421 0.029901 22.711821 ( 0.0000, 0.0000, 0.0000) 10 O 1.244700 1.555760 21.388157 ( 0.0000, 0.0000, 0.0000) 11 O 5.147509 1.555394 21.422362 ( 0.0000, 0.0000, 0.0000) 12 O 0.123917 -0.000720 25.778191 ( 0.0000, 0.0000, 0.0000) 13 O 4.472778 1.553923 24.595727 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.192527 3.109411 20.170647 ( 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 0.063182 3.084633 23.376655 ( 0.0000, 0.0000, 0.0000) 23 O 3.184127 3.078775 22.713546 ( 0.0000, 0.0000, 0.0000) 24 O 1.235211 4.663237 21.408731 ( 0.0000, 0.0000, 0.0000) 25 O 5.145334 4.650846 21.431631 ( 0.0000, 0.0000, 0.0000) 26 O 0.126180 3.108429 25.793292 ( 0.0000, 0.0000, 0.0000) 27 O 4.473832 4.634602 24.597591 ( 0.0000, 0.0000, 0.0000) 28 O 1.975632 4.677885 24.615300 ( 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 3.203931 6.217510 20.183048 ( 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 0.010961 6.216238 23.375133 ( 0.0000, 0.0000, 0.0000) 38 O 3.193893 6.217287 22.682013 ( 0.0000, 0.0000, 0.0000) 39 O 1.235726 7.771061 21.408402 ( 0.0000, 0.0000, 0.0000) 40 O 5.144460 7.783154 21.431328 ( 0.0000, 0.0000, 0.0000) 41 O 4.465389 7.801873 24.601899 ( 0.0000, 0.0000, 0.0000) 42 O 1.986327 7.757204 24.619822 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000107 -0.001846 21.426325 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.181885 1.554111 21.435546 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229350 0.000473 24.763592 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.045548 1.561825 24.728756 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000700 3.103760 21.419741 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184527 4.670784 21.454106 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.229408 3.112346 24.767766 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.010837 6.217954 21.412528 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.184452 7.765412 21.453639 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.034304 7.793146 24.673116 ( 0.0000, 0.0000, 0.0000) 68 O 3.254372 6.210426 26.526619 ( 0.0000, 0.0000, 0.0000) 69 O 2.909861 2.835078 26.403069 ( 0.0000, 0.0000, 0.0000) 70 O 2.906943 0.275889 26.405820 ( 0.0000, 0.0000, 0.0000) 71 O 1.984021 1.575317 24.587122 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.208332 6.214115 24.858666 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.033938 4.639950 24.666168 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:23:44 -1.41 +inf -531.862486 3 1 iter: 2 00:24:46 -1.77 -2.26 -559.630413 3 1 iter: 3 00:25:47 -2.13 -1.42 -531.413488 4 1 iter: 4 00:26:49 -2.67 -2.61 -531.451511 3 1 iter: 5 00:27:50 -3.37 -2.57 -531.377677 3 1 iter: 6 00:28:52 -3.57 -2.70 -531.359796 3 1 iter: 7 00:29:53 -3.77 -2.91 -531.342778 3 1 iter: 8 00:30:55 -3.79 -2.92 -531.369053 3 1 iter: 9 00:31:56 -4.18 -2.69 -531.356324 3 1 iter: 10 00:32:57 -4.21 -2.90 -531.333348 3 1 iter: 11 00:33:59 -4.10 -3.04 -531.338859 3 1 iter: 12 00:35:00 -4.19 -3.12 -531.333686 2 1 iter: 13 00:36:02 -4.75 -3.45 -531.331549 3 1 iter: 14 00:37:03 -4.89 -3.33 -531.330698 3 1 iter: 15 00:38:05 -5.10 -3.54 -531.331814 2 1 iter: 16 00:39:06 -5.32 -3.68 -531.329552 2 1 iter: 17 00:40:08 -5.77 -3.57 -531.333436 2 1 iter: 18 00:41:09 -5.87 -3.58 -531.330932 2 1 iter: 19 00:42:10 -5.95 -3.78 -531.331229 2 1 iter: 20 00:43:12 -5.82 -3.72 -531.332771 3 1 iter: 21 00:44:13 -5.80 -3.74 -531.330449 2 1 iter: 22 00:45:15 -6.00 -4.11 -531.331137 2 1 iter: 23 00:46:17 -6.31 -4.06 -531.330854 2 1 iter: 24 00:47:18 -6.41 -4.33 -531.330242 2 1 iter: 25 00:48:19 -6.73 -4.16 -531.330339 2 1 iter: 26 00:49:21 -7.22 -4.43 -531.330696 2 1 iter: 27 00:50:22 -7.30 -4.56 -531.330330 2 1 iter: 28 00:51:24 -7.17 -4.52 -531.330679 2 1 iter: 29 00:52:26 -7.04 -4.55 -531.330259 2 1 iter: 30 00:53:27 -7.22 -4.42 -531.330524 2 1 iter: 31 00:54:28 -7.47 -4.85 -531.330412 2 1 Converged after 31 iterations. Dipole moment: (-76.453715, -58.283778, -0.408402) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +429.496883 Potential: -589.992095 External: +0.000000 XC: -394.238312 Entropy (-ST): -1.723366 Local: +24.264796 -------------------------- Free energy: -532.192095 Extrapolated: -531.330412 Dipole-layer corrected work functions: 5.684412, 6.923470 eV Fermi level: -6.30394 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.37869 0.45243 0 337 -6.36409 0.43067 0 338 -6.25805 0.25817 0 339 -6.24507 0.23795 1 336 -6.38391 0.45994 1 337 -6.32217 0.36364 1 338 -6.30039 0.32742 1 339 -6.26379 0.26730 No gap Forces in eV/Ang: 0 O -0.00095 0.00193 -0.30602 1 O 0.00038 -0.00814 0.47913 2 O -0.45115 0.00003 -0.65827 3 O 0.45440 0.00057 -0.66046 4 O 0.02090 -0.03288 -0.09994 5 O -0.04267 0.17215 0.40449 6 O -0.01930 -0.00300 -0.03264 7 O 0.01177 -0.00324 -0.05743 8 O -0.28594 -0.33367 -0.02899 9 O 0.09354 -0.16927 -0.29540 10 O -0.04142 0.05648 0.03518 11 O -0.00024 0.03979 0.04502 12 O -0.58026 -0.27857 -0.25522 13 O 0.30928 -0.00758 0.25401 14 O -0.00390 0.01467 -0.35636 15 O 0.00363 -0.00136 0.45284 16 O -0.45044 -0.00556 -0.65931 17 O 0.45118 -0.00823 -0.65935 18 O 0.01850 0.01634 -0.05940 19 O -0.04438 -0.00507 0.37495 20 O -0.04243 -0.01522 -0.02851 21 O 0.04087 -0.00231 -0.02799 22 O -0.28250 0.61791 -0.02214 23 O 0.08893 0.17421 -0.10476 24 O -0.06827 0.00444 -0.02937 25 O 0.07388 0.01308 -0.05595 26 O -0.48155 0.48629 0.61140 27 O 0.93225 -0.23219 0.40873 28 O -1.01437 -0.07753 0.07754 29 O 0.00068 0.04236 -0.35353 30 O -0.00882 0.00273 0.52266 31 O -0.45536 0.00464 -0.65482 32 O 0.45547 0.00649 -0.65562 33 O -0.02470 0.00483 0.05046 34 O -0.06020 0.09975 0.24075 35 O -0.03633 0.01407 -0.03003 36 O 0.03991 0.00042 -0.02430 37 O -0.05057 0.05214 0.57407 38 O 0.07233 0.01527 -1.46883 39 O -0.01824 -0.09188 -0.03115 40 O 0.01115 -0.10744 -0.05640 41 O 0.63172 0.34998 0.52492 42 O -0.57855 0.19211 0.14833 43 O 0.00488 0.00351 1.42019 44 O 0.00362 0.00284 1.41508 45 O 0.00081 -0.00275 1.41195 46 Ru -0.00180 -0.00098 1.61684 47 Ru -0.01175 0.00669 -2.37638 48 Ru 0.00549 0.01603 0.33960 49 Ru 0.02000 0.00725 -0.32719 50 Ru -0.03420 -0.29955 -0.01674 51 Ru 0.02014 0.01431 0.10809 52 Ru -0.54462 -0.56905 0.29503 53 Ru 0.48283 0.34588 -0.54844 54 Ru -0.00217 0.00026 1.62970 55 Ru -0.00421 0.01190 -2.37275 56 Ru 0.00140 -0.00010 0.33254 57 Ru 0.01579 -0.05199 -0.28204 58 Ru -0.05475 -0.00212 -0.38179 59 Ru 0.02165 0.03702 0.14004 60 Ru -0.43348 0.60465 0.26052 61 Ru -0.00123 -0.00274 1.63856 62 Ru -0.00223 -0.02039 -2.37589 63 Ru 0.02897 -0.00097 0.32998 64 Ru 0.00448 -0.07902 -0.31422 65 Ru 0.03207 -0.06493 -0.02069 66 Ru 0.02076 0.01795 0.08700 67 Ru 0.18177 1.62687 -0.45256 68 O 0.03323 0.02318 0.36971 69 O 0.72109 0.67673 0.44734 70 O 0.65373 -0.61496 0.44396 71 O -0.48397 -0.29040 -1.48889 72 Ti 0.19719 -0.22233 1.10226 73 Ti 0.22553 -2.16268 -0.87971 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192950 -0.001589 20.168213 ( 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 0.057903 0.021022 23.373936 ( 0.0000, 0.0000, 0.0000) 9 O 3.186079 0.027072 22.706515 ( 0.0000, 0.0000, 0.0000) 10 O 1.244136 1.556804 21.388683 ( 0.0000, 0.0000, 0.0000) 11 O 5.147388 1.556133 21.423116 ( 0.0000, 0.0000, 0.0000) 12 O 0.113929 -0.006250 25.773755 ( 0.0000, 0.0000, 0.0000) 13 O 4.478961 1.553659 24.599991 ( 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 3.192851 3.109713 20.169580 ( 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 0.058224 3.095306 23.376183 ( 0.0000, 0.0000, 0.0000) 23 O 3.185714 3.081690 22.711462 ( 0.0000, 0.0000, 0.0000) 24 O 1.234062 4.663326 21.408252 ( 0.0000, 0.0000, 0.0000) 25 O 5.146555 4.651068 21.430715 ( 0.0000, 0.0000, 0.0000) 26 O 0.117784 3.116979 25.803516 ( 0.0000, 0.0000, 0.0000) 27 O 4.490930 4.630285 24.604467 ( 0.0000, 0.0000, 0.0000) 28 O 1.957315 4.676033 24.616567 ( 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 3.203528 6.217591 20.183946 ( 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 0.010020 6.216784 23.385127 ( 0.0000, 0.0000, 0.0000) 38 O 3.195151 6.217551 22.656084 ( 0.0000, 0.0000, 0.0000) 39 O 1.235387 7.769543 21.407854 ( 0.0000, 0.0000, 0.0000) 40 O 5.144633 7.781367 21.430367 ( 0.0000, 0.0000, 0.0000) 41 O 4.476938 7.808237 24.610859 ( 0.0000, 0.0000, 0.0000) 42 O 1.975916 7.760849 24.622389 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000611 -0.007268 21.426429 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182124 1.554308 21.437568 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219324 -0.010454 24.768417 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.054792 1.567937 24.719375 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001603 3.103721 21.413487 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184850 4.671711 21.456904 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.221167 3.124176 24.772685 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.010243 6.217032 21.411785 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.184756 7.765463 21.455567 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.037768 7.821941 24.665769 ( 0.0000, 0.0000, 0.0000) 68 O 3.254993 6.210857 26.531673 ( 0.0000, 0.0000, 0.0000) 69 O 2.922366 2.846816 26.410912 ( 0.0000, 0.0000, 0.0000) 70 O 2.918107 0.265307 26.413946 ( 0.0000, 0.0000, 0.0000) 71 O 1.974807 1.569921 24.561047 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.211592 6.210271 24.879141 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.038014 4.602995 24.651413 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:56:46 -1.57 +inf -532.677609 3 1 iter: 2 00:57:47 -1.52 -2.13 -595.725747 32 1 iter: 3 00:58:49 -1.81 -1.28 -531.853402 36 1 iter: 4 00:59:50 -2.58 -2.53 -531.761695 3 1 iter: 5 01:00:52 -3.04 -2.76 -531.766805 3 1 iter: 6 01:01:53 -3.61 -2.82 -531.732168 3 1 iter: 7 01:02:55 -3.93 -2.88 -531.722101 3 1 iter: 8 01:03:56 -3.78 -2.99 -531.712934 3 1 iter: 9 01:04:58 -3.86 -3.10 -531.717940 2 1 iter: 10 01:05:59 -4.17 -2.90 -531.710515 2 1 iter: 11 01:07:01 -4.33 -3.29 -531.713686 3 1 iter: 12 01:08:02 -4.64 -3.29 -531.706379 3 1 iter: 13 01:09:03 -4.65 -3.33 -531.711554 3 1 iter: 14 01:10:05 -4.85 -3.55 -531.714981 3 1 iter: 15 01:11:06 -5.33 -3.30 -531.708866 2 1 iter: 16 01:12:08 -5.59 -3.65 -531.709246 2 1 iter: 17 01:13:09 -5.78 -3.78 -531.710044 2 1 iter: 18 01:14:11 -5.74 -3.74 -531.707608 3 1 iter: 19 01:15:12 -6.17 -3.90 -531.708326 2 1 iter: 20 01:16:14 -6.39 -3.89 -531.708992 2 1 iter: 21 01:17:15 -6.39 -3.94 -531.709050 2 1 iter: 22 01:18:17 -6.20 -4.03 -531.707827 2 1 iter: 23 01:19:18 -6.16 -4.02 -531.708811 2 1 iter: 24 01:20:20 -6.51 -4.25 -531.708565 2 1 iter: 25 01:21:21 -6.87 -4.24 -531.708463 2 1 iter: 26 01:22:23 -7.04 -4.37 -531.708477 2 1 iter: 27 01:23:24 -6.79 -4.45 -531.708682 2 1 iter: 28 01:24:26 -6.96 -4.37 -531.708131 2 1 iter: 29 01:25:27 -7.51 -4.56 -531.708310 2 1 Converged after 29 iterations. Dipole moment: (-76.312394, -56.276674, -0.401421) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +433.146462 Potential: -593.191202 External: +0.000000 XC: -395.061248 Entropy (-ST): -1.718042 Local: +24.256700 -------------------------- Free energy: -532.567331 Extrapolated: -531.708310 Dipole-layer corrected work functions: 5.684401, 6.902279 eV Fermi level: -6.29334 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.36616 0.44960 0 337 -6.35251 0.42917 0 338 -6.24399 0.25272 0 339 -6.23101 0.23268 1 336 -6.37066 0.45614 1 337 -6.31325 0.36641 1 338 -6.29237 0.33171 1 339 -6.26061 0.27927 No gap Forces in eV/Ang: 0 O -0.00140 0.00290 -0.30723 1 O 0.00010 -0.01029 0.48400 2 O -0.45158 0.00001 -0.65919 3 O 0.45452 0.00052 -0.66103 4 O 0.02057 -0.01540 -0.08000 5 O -0.04088 0.15399 0.40739 6 O -0.01723 -0.00220 -0.03739 7 O 0.00987 -0.00263 -0.06079 8 O -0.22245 -0.15817 0.06446 9 O 0.07406 -0.16596 -0.13967 10 O -0.07849 0.02132 0.05460 11 O 0.02957 0.01264 0.03674 12 O -0.46670 0.16435 -0.12225 13 O 0.07967 0.04040 0.22054 14 O -0.00320 0.01400 -0.35787 15 O 0.00307 -0.00095 0.45705 16 O -0.45036 -0.00586 -0.65931 17 O 0.45148 -0.00829 -0.65963 18 O 0.01710 0.00881 -0.04689 19 O -0.04661 -0.01267 0.34373 20 O -0.04459 -0.01471 -0.03022 21 O 0.04267 -0.00259 -0.03008 22 O -0.22968 0.51084 -0.07142 23 O 0.06236 0.17198 0.01852 24 O -0.05898 -0.00719 -0.03264 25 O 0.07302 0.01039 -0.06610 26 O -0.39673 0.29205 0.64165 27 O 0.37229 -0.03829 0.37971 28 O -0.49152 0.12890 0.09324 29 O 0.00034 0.03809 -0.35126 30 O -0.00868 0.00362 0.52821 31 O -0.45575 0.00513 -0.65464 32 O 0.45581 0.00655 -0.65558 33 O -0.02816 0.00309 0.02418 34 O -0.05828 0.11458 0.23655 35 O -0.03681 0.01330 -0.03128 36 O 0.04002 0.00025 -0.02664 37 O -0.06841 0.21015 0.44720 38 O 0.06629 0.01551 -0.95148 39 O -0.01560 -0.10223 -0.01963 40 O 0.02362 -0.11663 -0.05212 41 O 0.30783 0.18536 0.47388 42 O -0.28877 -0.00228 0.12844 43 O 0.00428 0.00365 1.42254 44 O 0.00333 0.00307 1.41738 45 O 0.00112 -0.00299 1.41279 46 Ru -0.00197 -0.00015 1.61617 47 Ru -0.01059 0.00698 -2.38366 48 Ru 0.00663 0.01883 0.33734 49 Ru 0.02080 0.00263 -0.32946 50 Ru -0.04577 -0.16308 -0.15347 51 Ru 0.04049 0.01881 0.04732 52 Ru -0.21441 -0.15929 0.23365 53 Ru 0.06732 0.26579 -0.40913 54 Ru -0.00231 0.00115 1.62973 55 Ru -0.00449 0.01479 -2.37717 56 Ru 0.00260 -0.00231 0.33675 57 Ru 0.01648 -0.04453 -0.28658 58 Ru -0.04688 -0.00171 -0.45905 59 Ru 0.03092 -0.08869 -0.03553 60 Ru -0.11656 0.13354 0.12316 61 Ru -0.00155 -0.00429 1.63632 62 Ru -0.00206 -0.02319 -2.37971 63 Ru 0.02820 -0.00147 0.33329 64 Ru 0.00660 -0.07528 -0.30879 65 Ru 0.01734 -0.11020 0.13928 66 Ru 0.03173 0.12093 -0.09390 67 Ru 0.02686 0.98870 -0.56817 68 O 0.04173 0.01364 0.64884 69 O 0.57642 0.58964 0.37041 70 O 0.56493 -0.56612 0.40712 71 O -0.16226 -0.14950 -1.09925 72 Ti 0.21013 -0.21241 0.54124 73 Ti 0.09540 -2.00161 -0.85634 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193333 -0.001984 20.166624 ( 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 0.053421 0.017060 23.374211 ( 0.0000, 0.0000, 0.0000) 9 O 3.187589 0.024147 22.702964 ( 0.0000, 0.0000, 0.0000) 10 O 1.243079 1.557452 21.389480 ( 0.0000, 0.0000, 0.0000) 11 O 5.147628 1.556563 21.423791 ( 0.0000, 0.0000, 0.0000) 12 O 0.104904 -0.006228 25.770888 ( 0.0000, 0.0000, 0.0000) 13 O 4.482684 1.553994 24.604008 ( 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 3.193177 3.109937 20.168602 ( 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 0.053653 3.105168 23.374950 ( 0.0000, 0.0000, 0.0000) 23 O 3.187053 3.084723 22.710857 ( 0.0000, 0.0000, 0.0000) 24 O 1.232982 4.663264 21.407708 ( 0.0000, 0.0000, 0.0000) 25 O 5.147819 4.651266 21.429620 ( 0.0000, 0.0000, 0.0000) 26 O 0.110000 3.123420 25.814681 ( 0.0000, 0.0000, 0.0000) 27 O 4.501702 4.628281 24.611300 ( 0.0000, 0.0000, 0.0000) 28 O 1.944812 4.676740 24.618106 ( 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 3.203062 6.217652 20.184544 ( 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 0.008739 6.219430 23.394021 ( 0.0000, 0.0000, 0.0000) 38 O 3.196409 6.217836 22.635501 ( 0.0000, 0.0000, 0.0000) 39 O 1.235054 7.767811 21.407428 ( 0.0000, 0.0000, 0.0000) 40 O 5.144984 7.779366 21.429410 ( 0.0000, 0.0000, 0.0000) 41 O 4.484963 7.812840 24.619636 ( 0.0000, 0.0000, 0.0000) 42 O 1.968721 7.762142 24.624847 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001272 -0.011233 21.424791 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182617 1.554560 21.438935 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.213019 -0.016809 24.772574 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.059190 1.573380 24.711384 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002436 3.103685 21.405889 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185303 4.671056 21.457581 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.216516 3.130756 24.776176 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.009801 6.215501 21.413073 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.185211 7.766852 21.455262 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.039420 7.843937 24.656525 ( 0.0000, 0.0000, 0.0000) 68 O 3.255795 6.211194 26.540397 ( 0.0000, 0.0000, 0.0000) 69 O 2.933670 2.858112 26.418231 ( 0.0000, 0.0000, 0.0000) 70 O 2.928691 0.254742 26.422280 ( 0.0000, 0.0000, 0.0000) 71 O 1.969143 1.565991 24.538601 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.215183 6.206317 24.893684 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.040604 4.566082 24.636223 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:27:44 -1.75 +inf -532.203172 3 1 iter: 2 01:28:46 -2.12 -2.43 -546.250020 3 1 iter: 3 01:29:47 -2.46 -1.52 -532.048671 4 1 iter: 4 01:30:49 -3.05 -2.63 -531.999451 4 1 iter: 5 01:31:50 -3.60 -2.69 -531.991980 3 1 iter: 6 01:32:52 -4.07 -2.86 -531.963939 3 1 iter: 7 01:33:53 -4.36 -3.07 -531.959583 3 1 iter: 8 01:34:55 -4.19 -3.15 -531.953289 3 1 iter: 9 01:35:56 -4.56 -3.06 -531.966846 3 1 iter: 10 01:36:58 -4.47 -3.06 -531.954234 2 1 iter: 11 01:37:59 -4.63 -3.11 -531.951944 3 1 iter: 12 01:39:01 -4.74 -3.38 -531.959288 3 1 iter: 13 01:40:02 -5.00 -3.31 -531.950873 3 1 iter: 14 01:41:03 -5.15 -3.60 -531.953460 2 1 iter: 15 01:42:05 -5.44 -3.64 -531.951763 2 1 iter: 16 01:43:06 -5.72 -3.88 -531.951766 2 1 iter: 17 01:44:07 -6.22 -3.89 -531.952399 2 1 iter: 18 01:45:09 -6.24 -3.83 -531.952565 3 1 iter: 19 01:46:11 -6.40 -4.07 -531.951380 2 1 iter: 20 01:47:12 -6.19 -4.04 -531.952904 2 1 iter: 21 01:48:13 -6.28 -4.00 -531.951550 2 1 iter: 22 01:49:15 -6.49 -4.15 -531.952126 2 1 iter: 23 01:50:16 -6.74 -4.51 -531.951688 2 1 iter: 24 01:51:18 -7.08 -4.54 -531.951846 2 1 iter: 25 01:52:19 -7.27 -4.46 -531.951882 2 1 iter: 26 01:53:20 -7.70 -4.80 -531.951883 2 1 Converged after 26 iterations. Dipole moment: (-75.820371, -55.254802, -0.403944) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +436.313866 Potential: -595.964523 External: +0.000000 XC: -395.693949 Entropy (-ST): -1.717576 Local: +24.251512 -------------------------- Free energy: -532.810671 Extrapolated: -531.951883 Dipole-layer corrected work functions: 5.684373, 6.909903 eV Fermi level: -6.29714 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.36773 0.44634 0 337 -6.35547 0.42789 0 338 -6.24724 0.25186 0 339 -6.23192 0.22833 1 336 -6.37181 0.45232 1 337 -6.31810 0.36815 1 338 -6.29848 0.33558 1 339 -6.27165 0.29108 No gap Forces in eV/Ang: 0 O -0.00177 0.00383 -0.30749 1 O -0.00005 -0.01192 0.48798 2 O -0.45223 0.00011 -0.65948 3 O 0.45478 0.00060 -0.66105 4 O 0.02135 -0.00163 -0.07074 5 O -0.03985 0.13564 0.40308 6 O -0.01563 -0.00135 -0.04025 7 O 0.00859 -0.00202 -0.06222 8 O -0.19469 -0.03011 0.09360 9 O 0.07405 -0.16879 -0.04550 10 O -0.08828 0.00293 0.06244 11 O 0.03732 -0.00153 0.02315 12 O -0.34653 0.43295 -0.03342 13 O -0.04945 0.08239 0.19008 14 O -0.00272 0.01193 -0.35654 15 O 0.00266 -0.00070 0.46107 16 O -0.45060 -0.00625 -0.65884 17 O 0.45189 -0.00846 -0.65938 18 O 0.01698 0.00277 -0.04684 19 O -0.04856 -0.02289 0.30321 20 O -0.04658 -0.01396 -0.03040 21 O 0.04447 -0.00258 -0.03065 22 O -0.20508 0.34806 -0.18791 23 O 0.05045 0.16951 0.08545 24 O -0.04392 -0.01841 -0.03570 25 O 0.06321 0.00680 -0.07576 26 O -0.30359 0.07841 0.70728 27 O 0.04104 0.08551 0.36386 28 O -0.08574 0.27095 0.10865 29 O 0.00004 0.03277 -0.34759 30 O -0.00836 0.00440 0.53218 31 O -0.45606 0.00559 -0.65398 32 O 0.45612 0.00666 -0.65507 33 O -0.02914 0.00069 -0.01274 34 O -0.05604 0.11797 0.24742 35 O -0.03730 0.01224 -0.03106 36 O 0.04020 0.00001 -0.02726 37 O -0.05662 0.32439 0.39046 38 O 0.05091 0.01775 -0.70174 39 O -0.01991 -0.09944 -0.01123 40 O 0.03821 -0.11607 -0.05187 41 O 0.08296 0.06811 0.41401 42 O -0.13363 -0.07404 0.10084 43 O 0.00386 0.00401 1.42483 44 O 0.00311 0.00290 1.41954 45 O 0.00146 -0.00327 1.41318 46 Ru -0.00206 0.00074 1.61700 47 Ru -0.00957 0.00730 -2.38841 48 Ru 0.00713 0.02246 0.32590 49 Ru 0.02147 -0.00114 -0.33577 50 Ru -0.04332 -0.05637 -0.21689 51 Ru 0.04184 0.01814 0.02331 52 Ru -0.01910 0.09223 0.21978 53 Ru -0.19098 0.18406 -0.27367 54 Ru -0.00236 0.00170 1.63092 55 Ru -0.00466 0.01743 -2.37866 56 Ru 0.00325 -0.00520 0.33102 57 Ru 0.01679 -0.02686 -0.29302 58 Ru -0.03343 -0.00675 -0.48793 59 Ru 0.03339 -0.15906 -0.14002 60 Ru 0.05139 -0.13287 0.06772 61 Ru -0.00171 -0.00541 1.63508 62 Ru -0.00203 -0.02575 -2.38068 63 Ru 0.02680 -0.00209 0.33291 64 Ru 0.00774 -0.07781 -0.30649 65 Ru 0.00689 -0.11379 0.24164 66 Ru 0.03562 0.16657 -0.19867 67 Ru -0.06876 0.43330 -0.61003 68 O 0.03713 0.01451 0.69306 69 O 0.51834 0.52867 0.26182 70 O 0.49008 -0.50118 0.31431 71 O 0.00515 -0.06633 -0.86308 72 Ti 0.20869 -0.22028 0.32483 73 Ti -0.03136 -1.70521 -0.84284 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193768 -0.002229 20.164994 ( 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 0.048841 0.014465 23.374854 ( 0.0000, 0.0000, 0.0000) 9 O 3.189270 0.020887 22.700332 ( 0.0000, 0.0000, 0.0000) 10 O 1.241806 1.557921 21.390455 ( 0.0000, 0.0000, 0.0000) 11 O 5.147977 1.556848 21.424338 ( 0.0000, 0.0000, 0.0000) 12 O 0.096661 -0.002546 25.768967 ( 0.0000, 0.0000, 0.0000) 13 O 4.485114 1.554942 24.607993 ( 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 3.193536 3.110102 20.167511 ( 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 0.048933 3.113709 23.371883 ( 0.0000, 0.0000, 0.0000) 23 O 3.188374 3.088023 22.711081 ( 0.0000, 0.0000, 0.0000) 24 O 1.232012 4.663036 21.407068 ( 0.0000, 0.0000, 0.0000) 25 O 5.149063 4.651431 21.428279 ( 0.0000, 0.0000, 0.0000) 26 O 0.102728 3.127496 25.827914 ( 0.0000, 0.0000, 0.0000) 27 O 4.509107 4.627761 24.618600 ( 0.0000, 0.0000, 0.0000) 28 O 1.936636 4.679448 24.620014 ( 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 3.202537 6.217684 20.184677 ( 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 0.007496 6.223914 23.403073 ( 0.0000, 0.0000, 0.0000) 38 O 3.197576 6.218184 22.616145 ( 0.0000, 0.0000, 0.0000) 39 O 1.234618 7.765953 21.407075 ( 0.0000, 0.0000, 0.0000) 40 O 5.145579 7.777178 21.428357 ( 0.0000, 0.0000, 0.0000) 41 O 4.490746 7.816314 24.628454 ( 0.0000, 0.0000, 0.0000) 42 O 1.962873 7.762644 24.627163 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001949 -0.014135 21.422163 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183158 1.554819 21.440139 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208700 -0.020458 24.776949 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.060554 1.578241 24.704504 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003156 3.103571 21.397157 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185827 4.669393 21.456921 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.213609 3.134501 24.779332 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.009454 6.213806 21.415877 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.185758 7.768976 21.453523 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.039951 7.860430 24.645819 ( 0.0000, 0.0000, 0.0000) 68 O 3.256615 6.211588 26.550374 ( 0.0000, 0.0000, 0.0000) 69 O 2.945367 2.869734 26.424766 ( 0.0000, 0.0000, 0.0000) 70 O 2.939297 0.244017 26.430196 ( 0.0000, 0.0000, 0.0000) 71 O 1.965093 1.562760 24.517071 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.219101 6.201830 24.907004 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.041681 4.529670 24.619700 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:55:36 -1.81 +inf -532.279911 3 1 iter: 2 01:56:38 -2.37 -2.54 -537.363552 2 1 iter: 3 01:57:39 -2.72 -1.71 -532.260444 3 1 iter: 4 01:58:41 -3.31 -2.68 -532.158984 4 1 iter: 5 01:59:42 -3.83 -2.83 -532.164880 3 1 iter: 6 02:00:44 -4.21 -2.91 -532.143679 3 1 iter: 7 02:01:45 -4.29 -3.14 -532.136299 3 1 iter: 8 02:02:46 -4.58 -3.22 -532.136211 3 1 iter: 9 02:03:48 -4.63 -3.31 -532.136035 2 1 iter: 10 02:04:49 -4.77 -3.39 -532.141816 3 1 iter: 11 02:05:50 -4.94 -3.24 -532.134366 2 1 iter: 12 02:06:52 -4.98 -3.36 -532.142152 3 1 iter: 13 02:07:54 -5.29 -3.41 -532.134690 3 1 iter: 14 02:08:55 -5.46 -3.71 -532.138324 3 1 iter: 15 02:09:57 -5.74 -3.65 -532.136168 2 1 iter: 16 02:10:58 -6.11 -4.01 -532.137049 2 1 iter: 17 02:12:00 -6.27 -3.81 -532.136330 2 1 iter: 18 02:13:01 -6.17 -4.09 -532.135959 2 1 iter: 19 02:14:03 -6.05 -4.13 -532.135775 2 1 iter: 20 02:15:05 -6.61 -4.36 -532.136784 2 1 iter: 21 02:16:06 -6.60 -4.20 -532.135703 2 1 iter: 22 02:17:07 -7.02 -4.27 -532.136020 2 1 iter: 23 02:18:09 -7.04 -4.40 -532.135932 2 1 iter: 24 02:19:10 -7.21 -4.63 -532.135644 2 1 iter: 25 02:20:12 -7.42 -4.36 -532.135864 2 1 Converged after 25 iterations. Dipole moment: (-75.072387, -54.860701, -0.411282) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +439.071126 Potential: -598.366849 External: +0.000000 XC: -396.223884 Entropy (-ST): -1.720080 Local: +24.243784 -------------------------- Free energy: -532.995904 Extrapolated: -532.135864 Dipole-layer corrected work functions: 5.684476, 6.932269 eV Fermi level: -6.30837 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.37619 0.44222 0 337 -6.36587 0.42661 0 338 -6.25854 0.25196 0 339 -6.24491 0.23098 1 336 -6.37987 0.44766 1 337 -6.33013 0.36945 1 338 -6.31257 0.34034 1 339 -6.29047 0.30357 No gap Forces in eV/Ang: 0 O -0.00202 0.00409 -0.30816 1 O -0.00015 -0.01353 0.49140 2 O -0.45242 0.00020 -0.66009 3 O 0.45454 0.00067 -0.66144 4 O 0.02209 0.00882 -0.06183 5 O -0.03929 0.11943 0.39313 6 O -0.01361 -0.00066 -0.04242 7 O 0.00703 -0.00159 -0.06279 8 O -0.18224 0.09410 0.06394 9 O 0.07725 -0.16926 0.01850 10 O -0.07997 -0.01188 0.05879 11 O 0.03255 -0.01272 0.00124 12 O -0.29266 0.58034 -0.00846 13 O -0.14615 0.11539 0.17023 14 O -0.00238 0.00911 -0.35501 15 O 0.00235 -0.00033 0.46518 16 O -0.45039 -0.00653 -0.65859 17 O 0.45174 -0.00852 -0.65929 18 O 0.01755 -0.00203 -0.04961 19 O -0.04983 -0.03458 0.24547 20 O -0.04785 -0.01286 -0.03011 21 O 0.04559 -0.00226 -0.03076 22 O -0.16845 0.09508 -0.33128 23 O 0.04735 0.16661 0.12657 24 O -0.03003 -0.02679 -0.03518 25 O 0.05198 0.00589 -0.08035 26 O -0.25117 -0.07878 0.76292 27 O -0.20423 0.17324 0.35854 28 O 0.17238 0.33189 0.12266 29 O -0.00017 0.02753 -0.34414 30 O -0.00793 0.00527 0.53498 31 O -0.45569 0.00595 -0.65354 32 O 0.45581 0.00672 -0.65477 33 O -0.02795 -0.00221 -0.04636 34 O -0.05362 0.11231 0.26619 35 O -0.03732 0.01107 -0.03035 36 O 0.03990 -0.00022 -0.02731 37 O -0.03305 0.38915 0.36807 38 O 0.04672 0.01869 -0.42409 39 O -0.02424 -0.08678 -0.00378 40 O 0.05296 -0.11395 -0.05347 41 O -0.05618 -0.00349 0.35606 42 O -0.00815 -0.11252 0.07157 43 O 0.00348 0.00410 1.42573 44 O 0.00290 0.00265 1.42036 45 O 0.00176 -0.00333 1.41180 46 Ru -0.00209 0.00101 1.61681 47 Ru -0.00859 0.00732 -2.39312 48 Ru 0.00757 0.02705 0.30844 49 Ru 0.02179 -0.00631 -0.34562 50 Ru -0.03627 0.02114 -0.23853 51 Ru 0.03717 0.01547 0.01517 52 Ru 0.10294 0.21951 0.19521 53 Ru -0.34414 0.09644 -0.15131 54 Ru -0.00238 0.00233 1.63086 55 Ru -0.00476 0.02098 -2.38025 56 Ru 0.00383 -0.00882 0.31863 57 Ru 0.01678 0.00013 -0.30038 58 Ru -0.02086 -0.01011 -0.48830 59 Ru 0.03365 -0.19173 -0.20303 60 Ru 0.14867 -0.26869 0.01899 61 Ru -0.00176 -0.00594 1.63272 62 Ru -0.00207 -0.02890 -2.38207 63 Ru 0.02504 -0.00290 0.32750 64 Ru 0.00830 -0.08476 -0.30495 65 Ru 0.00011 -0.09502 0.30177 66 Ru 0.03736 0.17740 -0.25828 67 Ru -0.11744 0.01859 -0.56399 68 O 0.00651 0.02432 0.68689 69 O 0.44333 0.42917 0.18391 70 O 0.45242 -0.41397 0.23641 71 O 0.15952 0.04594 -0.58825 72 Ti 0.18413 -0.20094 0.21979 73 Ti -0.06202 -1.34981 -0.83361 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194267 -0.002347 20.163298 ( 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 0.043885 0.013422 23.375111 ( 0.0000, 0.0000, 0.0000) 9 O 3.191205 0.017222 22.698331 ( 0.0000, 0.0000, 0.0000) 10 O 1.240507 1.558225 21.391492 ( 0.0000, 0.0000, 0.0000) 11 O 5.148294 1.556999 21.424618 ( 0.0000, 0.0000, 0.0000) 12 O 0.088191 0.003759 25.767159 ( 0.0000, 0.0000, 0.0000) 13 O 4.486385 1.556500 24.612174 ( 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 3.193948 3.110215 20.166246 ( 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 0.044195 3.119453 23.366279 ( 0.0000, 0.0000, 0.0000) 23 O 3.189813 3.091685 22.711944 ( 0.0000, 0.0000, 0.0000) 24 O 1.231130 4.662656 21.406358 ( 0.0000, 0.0000, 0.0000) 25 O 5.150291 4.651605 21.426707 ( 0.0000, 0.0000, 0.0000) 26 O 0.095339 3.129731 25.843600 ( 0.0000, 0.0000, 0.0000) 27 O 4.513749 4.628486 24.626718 ( 0.0000, 0.0000, 0.0000) 28 O 1.931288 4.683375 24.622367 ( 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 3.201966 6.217676 20.184322 ( 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 0.006461 6.229903 23.412907 ( 0.0000, 0.0000, 0.0000) 38 O 3.198828 6.218587 22.598621 ( 0.0000, 0.0000, 0.0000) 39 O 1.234065 7.764062 21.406790 ( 0.0000, 0.0000, 0.0000) 40 O 5.146468 7.774753 21.427151 ( 0.0000, 0.0000, 0.0000) 41 O 4.495171 7.819150 24.637482 ( 0.0000, 0.0000, 0.0000) 42 O 1.958193 7.762637 24.629322 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002603 -0.016235 21.418901 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183694 1.555070 21.441372 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205667 -0.022675 24.781489 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.059813 1.582375 24.698615 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003776 3.103393 21.387358 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.186420 4.667047 21.455245 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.211792 3.136694 24.782137 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.009166 6.212191 21.419916 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.186398 7.771512 21.450687 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.039830 7.872757 24.634527 ( 0.0000, 0.0000, 0.0000) 68 O 3.257063 6.212180 26.561480 ( 0.0000, 0.0000, 0.0000) 69 O 2.957356 2.881261 26.430940 ( 0.0000, 0.0000, 0.0000) 70 O 2.950651 0.233301 26.437908 ( 0.0000, 0.0000, 0.0000) 71 O 1.962879 1.560841 24.497066 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.223120 6.197098 24.920392 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.042470 4.494168 24.601288 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:22:28 -1.84 +inf -532.361725 3 1 iter: 2 02:23:29 -2.55 -2.67 -533.745728 3 1 iter: 3 02:24:31 -2.90 -1.99 -532.584010 3 1 iter: 4 02:25:33 -3.50 -2.44 -532.302538 3 1 iter: 5 02:26:34 -4.12 -2.88 -532.300473 3 1 iter: 6 02:27:36 -4.39 -3.04 -532.286699 3 1 iter: 7 02:28:37 -4.41 -3.17 -532.283522 2 1 iter: 8 02:29:38 -4.71 -3.13 -532.300197 2 1 iter: 9 02:30:40 -4.52 -2.99 -532.283013 2 1 iter: 10 02:31:42 -4.69 -3.25 -532.284339 3 1 iter: 11 02:32:43 -4.82 -3.54 -532.284230 2 1 iter: 12 02:33:44 -5.06 -3.69 -532.281939 3 1 iter: 13 02:34:46 -5.50 -3.78 -532.284056 3 1 iter: 14 02:35:47 -6.09 -3.88 -532.284099 2 1 iter: 15 02:36:49 -6.28 -3.81 -532.282635 2 1 iter: 16 02:37:50 -6.45 -3.79 -532.282949 2 1 iter: 17 02:38:52 -6.41 -4.04 -532.283571 2 1 iter: 18 02:39:53 -6.51 -4.12 -532.283127 2 1 iter: 19 02:40:54 -6.67 -4.28 -532.283317 2 1 iter: 20 02:41:56 -6.73 -4.21 -532.283858 2 1 iter: 21 02:42:57 -6.79 -4.06 -532.283421 2 1 iter: 22 02:43:59 -6.76 -4.38 -532.283073 2 1 iter: 23 02:45:00 -6.97 -4.53 -532.283373 2 1 iter: 24 02:46:02 -7.28 -4.52 -532.283200 2 1 iter: 25 02:47:03 -7.53 -4.65 -532.283088 2 1 Converged after 25 iterations. Dipole moment: (-74.133895, -54.900798, -0.422423) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +441.281202 Potential: -600.296010 External: +0.000000 XC: -396.641661 Entropy (-ST): -1.723618 Local: +24.235190 -------------------------- Free energy: -533.144897 Extrapolated: -532.283088 Dipole-layer corrected work functions: 5.684843, 6.966439 eV Fermi level: -6.32564 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.39019 0.43733 0 337 -6.38174 0.42445 0 338 -6.27617 0.25252 0 339 -6.26926 0.24178 1 336 -6.39346 0.44223 1 337 -6.34775 0.37003 1 338 -6.33388 0.34706 1 339 -6.31436 0.31455 No gap Forces in eV/Ang: 0 O -0.00219 0.00309 -0.30962 1 O -0.00029 -0.01467 0.49426 2 O -0.45304 0.00043 -0.66092 3 O 0.45470 0.00087 -0.66208 4 O 0.02143 0.02255 -0.04776 5 O -0.03870 0.10641 0.37221 6 O -0.01132 0.00011 -0.04492 7 O 0.00531 -0.00113 -0.06353 8 O -0.16133 0.23630 -0.01089 9 O 0.07695 -0.15940 0.07293 10 O -0.05764 -0.02767 0.04564 11 O 0.02096 -0.02389 -0.02645 12 O -0.20070 0.61052 -0.00787 13 O -0.23388 0.13017 0.14500 14 O -0.00217 0.00650 -0.35365 15 O 0.00201 -0.00014 0.46914 16 O -0.45069 -0.00704 -0.65861 17 O 0.45203 -0.00881 -0.65944 18 O 0.01765 -0.01070 -0.04929 19 O -0.05050 -0.04537 0.15484 20 O -0.04872 -0.01196 -0.03026 21 O 0.04634 -0.00225 -0.03139 22 O -0.14497 -0.19777 -0.55093 23 O 0.04808 0.15702 0.15278 24 O -0.01476 -0.03252 -0.02863 25 O 0.03861 0.00648 -0.07745 26 O -0.19551 -0.20489 0.62127 27 O -0.37913 0.22927 0.32059 28 O 0.31961 0.33365 0.12463 29 O -0.00035 0.02325 -0.34178 30 O -0.00745 0.00603 0.53612 31 O -0.45573 0.00640 -0.65342 32 O 0.45595 0.00692 -0.65478 33 O -0.02451 -0.00593 -0.07761 34 O -0.05112 0.09983 0.29164 35 O -0.03736 0.01002 -0.03010 36 O 0.03963 -0.00015 -0.02782 37 O -0.01760 0.35919 0.25921 38 O 0.03788 0.02329 -0.21665 39 O -0.02393 -0.06454 0.00542 40 O 0.06306 -0.11022 -0.05337 41 O -0.17106 -0.05411 0.31391 42 O 0.11084 -0.13925 0.03323 43 O 0.00308 0.00454 1.42642 44 O 0.00268 0.00202 1.42103 45 O 0.00203 -0.00345 1.40987 46 Ru -0.00209 0.00148 1.61721 47 Ru -0.00755 0.00730 -2.39941 48 Ru 0.00809 0.03352 0.28421 49 Ru 0.02175 -0.01255 -0.36083 50 Ru -0.02766 0.08368 -0.23311 51 Ru 0.03023 0.01363 0.01703 52 Ru 0.17846 0.28695 0.17449 53 Ru -0.41244 0.03965 -0.01481 54 Ru -0.00238 0.00251 1.63137 55 Ru -0.00475 0.02424 -2.38332 56 Ru 0.00452 -0.01347 0.29894 57 Ru 0.01658 0.03156 -0.31008 58 Ru -0.00908 -0.02632 -0.46209 59 Ru 0.03312 -0.19849 -0.23885 60 Ru 0.19756 -0.33046 -0.00061 61 Ru -0.00175 -0.00622 1.63095 62 Ru -0.00207 -0.03176 -2.38485 63 Ru 0.02319 -0.00434 0.31669 64 Ru 0.00857 -0.09316 -0.30521 65 Ru -0.00269 -0.06701 0.33605 66 Ru 0.03812 0.16413 -0.28839 67 Ru -0.13220 -0.26642 -0.44054 68 O -0.01193 0.05293 0.64735 69 O 0.35633 0.35468 0.12853 70 O 0.38880 -0.31423 0.18585 71 O 0.28022 0.09535 -0.34203 72 Ti 0.15996 -0.16757 0.16806 73 Ti -0.11674 -0.94484 -0.64419 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194852 -0.002233 20.161533 ( 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 0.038375 0.014815 23.374229 ( 0.0000, 0.0000, 0.0000) 9 O 3.193496 0.012993 22.697027 ( 0.0000, 0.0000, 0.0000) 10 O 1.239293 1.558277 21.392529 ( 0.0000, 0.0000, 0.0000) 11 O 5.148511 1.556958 21.424468 ( 0.0000, 0.0000, 0.0000) 12 O 0.079740 0.012247 25.765094 ( 0.0000, 0.0000, 0.0000) 13 O 4.486061 1.558681 24.616734 ( 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 3.194441 3.110189 20.164752 ( 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 0.038986 3.121111 23.355704 ( 0.0000, 0.0000, 0.0000) 23 O 3.191521 3.095913 22.713564 ( 0.0000, 0.0000, 0.0000) 24 O 1.230345 4.662090 21.405616 ( 0.0000, 0.0000, 0.0000) 25 O 5.151535 4.651821 21.424861 ( 0.0000, 0.0000, 0.0000) 26 O 0.087550 3.130029 25.859980 ( 0.0000, 0.0000, 0.0000) 27 O 4.515695 4.630516 24.635784 ( 0.0000, 0.0000, 0.0000) 28 O 1.927967 4.688337 24.625241 ( 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 3.201337 6.217601 20.183326 ( 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 0.005501 6.236715 23.422674 ( 0.0000, 0.0000, 0.0000) 38 O 3.200163 6.219151 22.581717 ( 0.0000, 0.0000, 0.0000) 39 O 1.233413 7.762171 21.406620 ( 0.0000, 0.0000, 0.0000) 40 O 5.147721 7.771901 21.425709 ( 0.0000, 0.0000, 0.0000) 41 O 4.498119 7.821488 24.647525 ( 0.0000, 0.0000, 0.0000) 42 O 1.954936 7.761983 24.631217 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003257 -0.017513 21.414934 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.184246 1.555350 21.442812 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203688 -0.023672 24.786576 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.057291 1.586241 24.694037 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.004314 3.102897 21.375986 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187135 4.663988 21.452429 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210816 3.137671 24.784983 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.008887 6.210687 21.425524 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.187194 7.774425 21.446573 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.039266 7.881947 24.623022 ( 0.0000, 0.0000, 0.0000) 68 O 3.257268 6.213379 26.574489 ( 0.0000, 0.0000, 0.0000) 69 O 2.970078 2.893676 26.437273 ( 0.0000, 0.0000, 0.0000) 70 O 2.963086 0.222260 26.446118 ( 0.0000, 0.0000, 0.0000) 71 O 1.962710 1.559578 24.477765 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.227539 6.192028 24.934886 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.042332 4.458853 24.582505 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:49:20 -1.82 +inf -532.597033 3 1 iter: 2 02:50:22 -2.25 -2.46 -542.407545 3 1 iter: 3 02:51:23 -2.55 -1.59 -532.630827 3 1 iter: 4 02:52:25 -3.12 -2.49 -532.434189 4 1 iter: 5 02:53:26 -3.64 -2.86 -532.431229 3 1 iter: 6 02:54:28 -4.22 -2.92 -532.419282 3 1 iter: 7 02:55:29 -4.42 -3.12 -532.409242 3 1 iter: 8 02:56:31 -4.50 -3.13 -532.405473 2 1 iter: 9 02:57:32 -4.96 -3.15 -532.405890 2 1 iter: 10 02:58:33 -4.94 -3.39 -532.403758 2 1 iter: 11 02:59:35 -4.76 -3.46 -532.405265 2 1 iter: 12 03:00:36 -4.98 -3.52 -532.406247 3 1 iter: 13 03:01:38 -5.28 -3.52 -532.406812 3 1 iter: 14 03:02:39 -5.63 -3.62 -532.403193 3 1 iter: 15 03:03:41 -5.78 -3.45 -532.404569 2 1 iter: 16 03:04:42 -5.87 -4.01 -532.404931 2 1 iter: 17 03:05:44 -6.32 -4.00 -532.404533 2 1 iter: 18 03:06:45 -6.65 -4.03 -532.404728 2 1 iter: 19 03:07:47 -6.73 -4.06 -532.405096 2 1 iter: 20 03:08:48 -6.54 -4.13 -532.404322 2 1 iter: 21 03:09:50 -6.50 -4.24 -532.404692 2 1 iter: 22 03:10:52 -6.57 -4.41 -532.405032 2 1 iter: 23 03:11:56 -6.71 -4.32 -532.404608 2 1 iter: 24 03:12:59 -7.11 -4.52 -532.404614 2 1 iter: 25 03:14:00 -7.47 -4.62 -532.404763 2 1 Converged after 25 iterations. Dipole moment: (-72.970711, -55.379852, -0.436254) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +442.852432 Potential: -601.687114 External: +0.000000 XC: -396.937168 Entropy (-ST): -1.726280 Local: +24.230227 -------------------------- Free energy: -533.267903 Extrapolated: -532.404763 Dipole-layer corrected work functions: 5.684355, 7.007913 eV Fermi level: -6.34613 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.40748 0.43249 0 337 -6.40092 0.42243 0 338 -6.30181 0.26065 0 339 -6.29531 0.25040 1 336 -6.41023 0.43664 1 337 -6.36846 0.37039 1 338 -6.35984 0.35614 1 339 -6.33935 0.32203 No gap Forces in eV/Ang: 0 O -0.00224 0.00041 -0.31041 1 O -0.00050 -0.01570 0.49536 2 O -0.45310 0.00073 -0.66149 3 O 0.45430 0.00116 -0.66251 4 O 0.01961 0.03072 -0.03302 5 O -0.03784 0.09534 0.34893 6 O -0.00875 0.00070 -0.04647 7 O 0.00344 -0.00080 -0.06297 8 O -0.13679 0.32544 -0.06943 9 O 0.07999 -0.15554 0.09072 10 O -0.02493 -0.04042 0.02169 11 O -0.00189 -0.03190 -0.06157 12 O -0.12589 0.58329 -0.00783 13 O -0.28105 0.13693 0.12186 14 O -0.00196 0.00468 -0.35196 15 O 0.00164 0.00014 0.47196 16 O -0.45050 -0.00769 -0.65839 17 O 0.45179 -0.00925 -0.65934 18 O 0.01751 -0.01717 -0.04701 19 O -0.05006 -0.05458 0.04827 20 O -0.04912 -0.01086 -0.02915 21 O 0.04666 -0.00218 -0.03079 22 O -0.11003 -0.44194 -0.71330 23 O 0.05938 0.15329 0.15594 24 O -0.00359 -0.03324 -0.02286 25 O 0.02866 0.00932 -0.07564 26 O -0.14970 -0.26932 0.51690 27 O -0.44174 0.24896 0.27983 28 O 0.35460 0.30299 0.11636 29 O -0.00051 0.02017 -0.33847 30 O -0.00696 0.00663 0.53507 31 O -0.45529 0.00687 -0.65303 32 O 0.45561 0.00719 -0.65453 33 O -0.02053 -0.00998 -0.10726 34 O -0.04804 0.08366 0.32037 35 O -0.03723 0.00893 -0.02852 36 O 0.03927 0.00001 -0.02698 37 O -0.01442 0.31844 0.18763 38 O 0.03467 0.01287 -0.02514 39 O -0.02487 -0.03681 0.01347 40 O 0.06797 -0.10365 -0.05132 41 O -0.23551 -0.08017 0.28509 42 O 0.17671 -0.13368 0.01213 43 O 0.00272 0.00505 1.43120 44 O 0.00247 0.00127 1.42580 45 O 0.00222 -0.00361 1.41194 46 Ru -0.00205 0.00189 1.61687 47 Ru -0.00643 0.00722 -2.40108 48 Ru 0.00871 0.04262 0.25846 49 Ru 0.02131 -0.02137 -0.37953 50 Ru -0.01738 0.13044 -0.20288 51 Ru 0.02211 0.01144 0.03041 52 Ru 0.22076 0.30982 0.15539 53 Ru -0.42059 -0.03004 0.07916 54 Ru -0.00237 0.00248 1.63097 55 Ru -0.00471 0.02754 -2.38144 56 Ru 0.00531 -0.01936 0.27661 57 Ru 0.01618 0.06824 -0.31858 58 Ru -0.00073 -0.04613 -0.39206 59 Ru 0.03071 -0.17151 -0.23422 60 Ru 0.20962 -0.34821 -0.00758 61 Ru -0.00166 -0.00629 1.62883 62 Ru -0.00205 -0.03465 -2.38250 63 Ru 0.02101 -0.00655 0.30359 64 Ru 0.00859 -0.10581 -0.30281 65 Ru -0.00221 -0.03316 0.33475 66 Ru 0.03724 0.12234 -0.27541 67 Ru -0.12209 -0.44619 -0.26535 68 O -0.01748 0.04249 0.61329 69 O 0.29066 0.32006 0.05520 70 O 0.31161 -0.25200 0.14087 71 O 0.27209 0.10711 -0.18290 72 Ti 0.13570 -0.12905 0.15860 73 Ti -0.07294 -0.44898 -0.27937 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.195590 -0.001860 20.159544 ( 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 0.031706 0.019016 23.372036 ( 0.0000, 0.0000, 0.0000) 9 O 3.196562 0.007437 22.696052 ( 0.0000, 0.0000, 0.0000) 10 O 1.238269 1.557990 21.393461 ( 0.0000, 0.0000, 0.0000) 11 O 5.148402 1.556667 21.423509 ( 0.0000, 0.0000, 0.0000) 12 O 0.070356 0.023997 25.762587 ( 0.0000, 0.0000, 0.0000) 13 O 4.483890 1.561875 24.622268 ( 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 3.195089 3.109994 20.162845 ( 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 0.032933 3.117720 23.338010 ( 0.0000, 0.0000, 0.0000) 23 O 3.193959 3.101465 22.716106 ( 0.0000, 0.0000, 0.0000) 24 O 1.229561 4.661290 21.404739 ( 0.0000, 0.0000, 0.0000) 25 O 5.152976 4.652162 21.422412 ( 0.0000, 0.0000, 0.0000) 26 O 0.078417 3.128495 25.879708 ( 0.0000, 0.0000, 0.0000) 27 O 4.515504 4.634117 24.646972 ( 0.0000, 0.0000, 0.0000) 28 O 1.925703 4.694846 24.628950 ( 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 6.217411 20.181291 ( 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 0.004337 6.245319 23.433868 ( 0.0000, 0.0000, 0.0000) 38 O 3.201837 6.219693 22.564463 ( 0.0000, 0.0000, 0.0000) 39 O 1.232536 7.760218 21.406592 ( 0.0000, 0.0000, 0.0000) 40 O 5.149531 7.768221 21.423837 ( 0.0000, 0.0000, 0.0000) 41 O 4.499796 7.823595 24.660129 ( 0.0000, 0.0000, 0.0000) 42 O 1.952704 7.760806 24.633208 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003946 -0.017845 21.409940 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.184867 1.555697 21.444851 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202781 -0.023370 24.792931 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.052667 1.589656 24.690274 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.004837 3.101818 21.362117 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188065 4.660163 21.448317 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210606 3.137261 24.788228 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.008553 6.209290 21.433387 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.188267 7.777674 21.440892 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.038327 7.888653 24.611124 ( 0.0000, 0.0000, 0.0000) 68 O 3.257381 6.214767 26.591833 ( 0.0000, 0.0000, 0.0000) 69 O 2.985285 2.909158 26.443884 ( 0.0000, 0.0000, 0.0000) 70 O 2.977835 0.209104 26.455720 ( 0.0000, 0.0000, 0.0000) 71 O 1.963300 1.558603 24.456491 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.232938 6.186131 24.952525 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.042674 4.422876 24.565025 ( 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 03:16:17 -1.71 +inf -533.076753 3 1 iter: 2 03:17:18 -1.66 -2.23 -577.116808 3 1 iter: 3 03:18:20 -2.06 -1.31 -535.491488 4 1 iter: 4 03:19:21 -2.12 -1.93 -532.730733 3 1 iter: 5 03:20:23 -3.01 -2.40 -532.566524 3 1 iter: 6 03:21:24 -3.70 -2.73 -532.532441 3 1 iter: 7 03:22:26 -3.81 -3.02 -532.512137 3 1 iter: 8 03:23:27 -4.37 -3.09 -532.518085 3 1 iter: 9 03:24:28 -4.28 -3.12 -532.510050 3 1 iter: 10 03:25:30 -4.44 -3.33 -532.512080 2 1 iter: 11 03:26:32 -4.52 -3.30 -532.507916 3 1 iter: 12 03:27:33 -4.70 -3.34 -532.509659 3 1 iter: 13 03:28:35 -4.98 -3.63 -532.507669 3 1 iter: 14 03:29:36 -5.48 -3.75 -532.507621 2 1 iter: 15 03:30:37 -5.68 -3.69 -532.507784 2 1 iter: 16 03:31:39 -5.90 -3.86 -532.508754 2 1 iter: 17 03:32:40 -6.20 -3.90 -532.507843 2 1 iter: 18 03:33:42 -6.34 -3.96 -532.508838 2 1 iter: 19 03:34:43 -6.46 -4.11 -532.508232 2 1 iter: 20 03:35:44 -6.52 -4.15 -532.507969 2 1 iter: 21 03:36:46 -6.47 -4.13 -532.508599 2 1 iter: 22 03:37:47 -6.78 -4.28 -532.508209 2 1 iter: 23 03:38:48 -6.99 -4.51 -532.508529 2 1 iter: 24 03:39:50 -7.16 -4.40 -532.508443 2 1 iter: 25 03:40:52 -7.23 -4.64 -532.508335 2 1 iter: 26 03:41:53 -7.46 -4.69 -532.508220 2 1 Converged after 26 iterations. Dipole moment: (-71.483108, -56.345851, -0.451088) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +443.798998 Potential: -602.593123 External: +0.000000 XC: -397.074842 Entropy (-ST): -1.728805 Local: +24.225149 -------------------------- Free energy: -533.372622 Extrapolated: -532.508220 Dipole-layer corrected work functions: 5.685008, 7.053570 eV Fermi level: -6.36929 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.42778 0.42814 0 337 -6.42302 0.42079 0 338 -6.33882 0.28295 0 339 -6.31890 0.25109 1 336 -6.42860 0.42938 1 337 -6.39354 0.37356 1 338 -6.38845 0.36517 1 339 -6.36504 0.32624 No gap Forces in eV/Ang: 0 O -0.00215 -0.00475 -0.31044 1 O -0.00077 -0.01739 0.49725 2 O -0.45326 0.00111 -0.66290 3 O 0.45396 0.00153 -0.66378 4 O 0.01559 0.03543 -0.01346 5 O -0.03647 0.08573 0.31698 6 O -0.00595 0.00132 -0.04920 7 O 0.00148 -0.00045 -0.06279 8 O -0.11693 0.35438 -0.11310 9 O 0.08165 -0.13588 0.08880 10 O 0.01898 -0.05429 -0.01677 11 O -0.03231 -0.04110 -0.10565 12 O -0.09336 0.51901 -0.03373 13 O -0.32500 0.14251 0.10223 14 O -0.00175 0.00385 -0.34969 15 O 0.00121 0.00120 0.47617 16 O -0.45071 -0.00822 -0.65874 17 O 0.45193 -0.00955 -0.65982 18 O 0.01540 -0.02405 -0.03782 19 O -0.04835 -0.06207 -0.09400 20 O -0.04922 -0.00996 -0.02959 21 O 0.04661 -0.00262 -0.03162 22 O -0.09743 -0.65869 -0.74237 23 O 0.07745 0.14270 0.15056 24 O 0.00964 -0.02888 -0.01502 25 O 0.01872 0.01644 -0.07406 26 O -0.11427 -0.30593 0.27686 27 O -0.36692 0.21761 0.24227 28 O 0.31315 0.24762 0.09991 29 O -0.00066 0.01909 -0.33554 30 O -0.00638 0.00729 0.53227 31 O -0.45547 0.00709 -0.65317 32 O 0.45592 0.00725 -0.65481 33 O -0.01601 -0.01354 -0.14244 34 O -0.04339 0.06584 0.35100 35 O -0.03737 0.00802 -0.02793 36 O 0.03918 0.00066 -0.02685 37 O -0.04529 0.21910 0.08179 38 O 0.03699 0.00593 0.08308 39 O -0.02305 -0.00211 0.02241 40 O 0.06159 -0.08435 -0.04300 41 O -0.28587 -0.12204 0.18605 42 O 0.21694 -0.10529 0.00968 43 O 0.00229 0.00480 1.43102 44 O 0.00220 0.00102 1.42583 45 O 0.00235 -0.00359 1.40836 46 Ru -0.00197 0.00093 1.61691 47 Ru -0.00517 0.00669 -2.40816 48 Ru 0.00934 0.05511 0.22617 49 Ru 0.02043 -0.03247 -0.41061 50 Ru -0.00500 0.16149 -0.14870 51 Ru 0.01214 0.01121 0.04303 52 Ru 0.21679 0.28453 0.11719 53 Ru -0.37121 -0.08142 0.09112 54 Ru -0.00230 0.00321 1.63101 55 Ru -0.00463 0.03263 -2.38598 56 Ru 0.00624 -0.02714 0.24689 57 Ru 0.01569 0.11020 -0.33259 58 Ru 0.00582 -0.06650 -0.27220 59 Ru 0.02587 -0.11692 -0.20194 60 Ru 0.18337 -0.32016 -0.05406 61 Ru -0.00149 -0.00582 1.62722 62 Ru -0.00197 -0.03894 -2.38679 63 Ru 0.01832 -0.00991 0.28082 64 Ru 0.00834 -0.12313 -0.30193 65 Ru 0.00134 -0.00115 0.29575 66 Ru 0.03384 0.05406 -0.22951 67 Ru -0.09199 -0.48701 -0.07070 68 O 0.00519 0.02422 0.54165 69 O 0.24102 0.24937 0.08938 70 O 0.26196 -0.20318 0.11278 71 O 0.26312 0.15788 0.08258 72 Ti 0.08923 -0.05217 0.14494 73 Ti -0.11688 0.02945 0.19958 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196576 -0.001048 20.157241 ( 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 0.022679 0.027398 23.367790 ( 0.0000, 0.0000, 0.0000) 9 O 3.201093 -0.000330 22.695431 ( 0.0000, 0.0000, 0.0000) 10 O 1.237814 1.556979 21.393885 ( 0.0000, 0.0000, 0.0000) 11 O 5.147531 1.555828 21.420768 ( 0.0000, 0.0000, 0.0000) 12 O 0.058165 0.041845 25.758706 ( 0.0000, 0.0000, 0.0000) 13 O 4.477874 1.567108 24.629785 ( 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 3.195992 3.109451 20.160303 ( 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 0.024687 3.105071 23.309711 ( 0.0000, 0.0000, 0.0000) 23 O 3.197944 3.109441 22.720405 ( 0.0000, 0.0000, 0.0000) 24 O 1.228842 4.660136 21.403636 ( 0.0000, 0.0000, 0.0000) 25 O 5.154805 4.652843 21.418756 ( 0.0000, 0.0000, 0.0000) 26 O 0.066493 3.123740 25.902843 ( 0.0000, 0.0000, 0.0000) 27 O 4.513831 4.639779 24.662444 ( 0.0000, 0.0000, 0.0000) 28 O 1.924418 4.704118 24.634143 ( 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 3.199552 6.217012 20.177056 ( 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 0.001948 6.256261 23.446948 ( 0.0000, 0.0000, 0.0000) 38 O 3.204296 6.220309 22.544849 ( 0.0000, 0.0000, 0.0000) 39 O 1.231284 7.758278 21.406872 ( 0.0000, 0.0000, 0.0000) 40 O 5.152173 7.763223 21.421276 ( 0.0000, 0.0000, 0.0000) 41 O 4.498918 7.824625 24.675903 ( 0.0000, 0.0000, 0.0000) 42 O 1.952151 7.758956 24.635820 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004674 -0.016551 21.403324 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185605 1.556230 21.447952 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203211 -0.021174 24.801284 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.044769 1.592573 24.686188 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.005367 3.099611 21.344406 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189368 4.655314 21.442094 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.211343 3.134651 24.791081 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.008058 6.207980 21.444969 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189838 7.781100 21.432687 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.036919 7.893081 24.598580 ( 0.0000, 0.0000, 0.0000) 68 O 3.257990 6.216369 26.617025 ( 0.0000, 0.0000, 0.0000) 69 O 3.005669 2.929585 26.453670 ( 0.0000, 0.0000, 0.0000) 70 O 2.997809 0.191547 26.468335 ( 0.0000, 0.0000, 0.0000) 71 O 1.965915 1.559437 24.434465 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.239727 6.179539 24.975585 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.041431 4.384967 24.552321 ( 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 03:44:06 -1.55 +inf -533.059064 3 1 iter: 2 03:45:08 -1.77 -2.27 -559.445195 4 1 iter: 3 03:46:09 -2.00 -1.42 -533.015236 2 1 iter: 4 03:47:11 -2.57 -2.29 -533.087254 4 1 iter: 5 03:48:12 -3.22 -2.28 -532.644133 3 1 iter: 6 03:49:14 -3.72 -2.84 -532.629016 3 1 iter: 7 03:50:17 -3.79 -2.92 -532.604873 3 1 iter: 8 03:51:18 -3.97 -3.05 -532.661519 3 1 iter: 9 03:52:20 -4.18 -2.73 -532.603304 3 1 iter: 10 03:53:21 -4.28 -3.18 -532.602346 3 1 iter: 11 03:54:23 -4.65 -3.22 -532.604929 3 1 iter: 12 03:55:25 -4.76 -3.15 -532.597873 3 1 iter: 13 03:56:26 -4.58 -3.33 -532.597868 3 1 iter: 14 03:57:28 -4.98 -3.58 -532.597633 2 1 iter: 15 03:58:29 -4.99 -3.64 -532.597348 2 1 iter: 16 03:59:31 -5.42 -3.70 -532.600602 3 1 iter: 17 04:00:32 -5.64 -3.61 -532.599930 3 1 iter: 18 04:01:33 -5.82 -3.57 -532.597396 2 1 iter: 19 04:02:35 -6.03 -3.71 -532.598535 2 1 iter: 20 04:03:36 -5.87 -3.96 -532.597773 2 1 iter: 21 04:04:38 -6.03 -4.09 -532.598451 2 1 iter: 22 04:05:40 -6.35 -4.12 -532.598270 2 1 iter: 23 04:06:41 -6.60 -4.34 -532.598061 2 1 iter: 24 04:07:43 -6.82 -4.31 -532.597797 2 1 iter: 25 04:08:45 -7.18 -4.33 -532.598140 2 1 iter: 26 04:09:46 -7.30 -4.52 -532.597876 2 1 iter: 27 04:10:48 -7.46 -4.53 -532.598213 2 1 Converged after 27 iterations. Dipole moment: (-69.221781, -58.022389, -0.470848) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +443.169619 Potential: -602.204827 External: +0.000000 XC: -396.926835 Entropy (-ST): -1.727560 Local: +24.227609 -------------------------- Free energy: -533.461994 Extrapolated: -532.598213 Dipole-layer corrected work functions: 5.683961, 7.112473 eV Fermi level: -6.39822 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.45853 0.43092 0 337 -6.44761 0.41402 0 338 -6.38009 0.30320 0 339 -6.34803 0.25141 1 336 -6.45283 0.42216 1 337 -6.42779 0.38227 1 338 -6.41683 0.36426 1 339 -6.39575 0.32923 No gap Forces in eV/Ang: 0 O -0.00185 -0.01474 -0.30994 1 O -0.00121 -0.01876 0.49745 2 O -0.45282 0.00159 -0.66278 3 O 0.45295 0.00199 -0.66356 4 O 0.00617 0.03846 0.01248 5 O -0.03431 0.07870 0.26790 6 O -0.00164 0.00172 -0.05081 7 O -0.00160 -0.00026 -0.06069 8 O -0.10339 0.27191 -0.10637 9 O 0.06091 -0.07231 0.09655 10 O 0.07869 -0.06749 -0.07477 11 O -0.06848 -0.05197 -0.15487 12 O -0.01900 0.23378 -0.05251 13 O -0.31832 0.12354 0.05032 14 O -0.00138 0.00491 -0.34869 15 O 0.00053 0.00187 0.47933 16 O -0.45025 -0.00944 -0.65760 17 O 0.45145 -0.01048 -0.65885 18 O 0.00932 -0.03386 -0.01875 19 O -0.04433 -0.06795 -0.30992 20 O -0.04837 -0.00932 -0.02784 21 O 0.04566 -0.00370 -0.03045 22 O -0.09072 -0.70656 -0.48253 23 O 0.08154 0.07067 0.11401 24 O 0.02277 -0.01929 -0.00358 25 O 0.01431 0.02399 -0.07112 26 O -0.01980 -0.29030 -0.05037 27 O -0.17634 0.13415 0.16642 28 O 0.18671 0.13595 0.08634 29 O -0.00083 0.02216 -0.33060 30 O -0.00562 0.00797 0.52551 31 O -0.45531 0.00787 -0.65176 32 O 0.45594 0.00793 -0.65356 33 O -0.01070 -0.01893 -0.16388 34 O -0.03638 0.04831 0.39639 35 O -0.03774 0.00744 -0.02484 36 O 0.03940 0.00197 -0.02446 37 O -0.06271 0.01596 -0.05378 38 O 0.00973 -0.00324 0.22982 39 O -0.02059 0.04162 0.03392 40 O 0.05162 -0.02715 -0.02797 41 O -0.27689 -0.14438 0.12026 42 O 0.22042 -0.04555 0.02010 43 O 0.00177 0.00556 1.43714 44 O 0.00191 -0.00049 1.43257 45 O 0.00242 -0.00346 1.41098 46 Ru -0.00185 0.00064 1.61783 47 Ru -0.00351 0.00549 -2.40673 48 Ru 0.01060 0.07565 0.19001 49 Ru 0.01832 -0.04635 -0.45492 50 Ru 0.00653 0.15583 -0.06580 51 Ru 0.00504 0.01228 0.05527 52 Ru 0.16610 0.19803 0.09660 53 Ru -0.26558 -0.06997 0.01976 54 Ru -0.00219 0.00274 1.63192 55 Ru -0.00454 0.03812 -2.38048 56 Ru 0.00805 -0.03951 0.21173 57 Ru 0.01442 0.16103 -0.34688 58 Ru 0.00575 -0.08036 -0.08364 59 Ru 0.02075 -0.03551 -0.13618 60 Ru 0.09023 -0.23710 0.01284 61 Ru -0.00123 -0.00493 1.62660 62 Ru -0.00183 -0.04300 -2.38085 63 Ru 0.01528 -0.01564 0.24539 64 Ru 0.00725 -0.14862 -0.29513 65 Ru 0.01029 0.01613 0.20955 66 Ru 0.03014 -0.03090 -0.14293 67 Ru -0.05298 -0.35938 0.14641 68 O -0.05871 0.02024 0.36567 69 O 0.13562 0.17108 -0.00042 70 O 0.17149 -0.09759 0.04046 71 O 0.20689 0.18803 0.30164 72 Ti 0.00840 0.07246 0.14685 73 Ti -0.04787 0.32391 0.56472 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197232 0.000032 20.156098 ( 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 0.015399 0.035803 23.363778 ( 0.0000, 0.0000, 0.0000) 9 O 3.204724 -0.005919 22.696422 ( 0.0000, 0.0000, 0.0000) 10 O 1.239033 1.555278 21.392683 ( 0.0000, 0.0000, 0.0000) 11 O 5.145757 1.554470 21.416464 ( 0.0000, 0.0000, 0.0000) 12 O 0.050396 0.054523 25.755305 ( 0.0000, 0.0000, 0.0000) 13 O 4.469558 1.572097 24.635035 ( 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 3.196663 3.108551 20.158539 ( 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 0.018018 3.087113 23.287013 ( 0.0000, 0.0000, 0.0000) 23 O 3.201703 3.115067 22.724528 ( 0.0000, 0.0000, 0.0000) 24 O 1.228767 4.659193 21.402942 ( 0.0000, 0.0000, 0.0000) 25 O 5.156202 4.653684 21.415377 ( 0.0000, 0.0000, 0.0000) 26 O 0.059113 3.116870 25.914848 ( 0.0000, 0.0000, 0.0000) 27 O 4.511904 4.644655 24.674366 ( 0.0000, 0.0000, 0.0000) 28 O 1.925080 4.711275 24.638661 ( 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 3.198765 6.216448 20.171875 ( 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 -0.000651 6.262074 23.453779 ( 0.0000, 0.0000, 0.0000) 38 O 3.205817 6.220596 22.536165 ( 0.0000, 0.0000, 0.0000) 39 O 1.230201 7.757889 21.407612 ( 0.0000, 0.0000, 0.0000) 40 O 5.154534 7.760027 21.419328 ( 0.0000, 0.0000, 0.0000) 41 O 4.494628 7.823130 24.687513 ( 0.0000, 0.0000, 0.0000) 42 O 1.954801 7.757548 24.637961 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004998 -0.013648 21.398649 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186136 1.556771 21.450817 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205389 -0.017599 24.808015 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.036676 1.593744 24.682954 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.005663 3.096961 21.333037 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.190482 4.652240 21.436620 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212373 3.130176 24.793706 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.007518 6.207385 21.454810 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191268 7.782318 21.425970 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.035523 7.892398 24.593820 ( 0.0000, 0.0000, 0.0000) 68 O 3.257029 6.217658 26.637471 ( 0.0000, 0.0000, 0.0000) 69 O 3.020166 2.944852 26.459386 ( 0.0000, 0.0000, 0.0000) 70 O 3.012679 0.179389 26.476626 ( 0.0000, 0.0000, 0.0000) 71 O 1.970064 1.562821 24.425660 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.243697 6.177196 24.992590 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.040546 4.366001 24.554263 ( 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 04:13:02 -1.83 +inf -535.034188 3 1 iter: 2 04:14:04 -0.90 -1.88 -732.538327 35 1 iter: 3 04:15:05 -1.39 -1.03 -549.169473 32 1 iter: 4 04:16:07 -1.45 -1.54 -532.987809 29 1 iter: 5 04:17:08 -2.30 -2.36 -533.043634 3 1 iter: 6 04:18:10 -2.70 -2.35 -532.844123 3 1 iter: 7 04:19:11 -2.61 -2.54 -532.824627 4 1 iter: 8 04:20:13 -3.24 -2.50 -532.684492 4 1 iter: 9 04:21:15 -3.58 -2.82 -532.681893 3 1 iter: 10 04:22:16 -3.68 -2.90 -532.656639 3 1 iter: 11 04:23:18 -4.05 -3.21 -532.656184 2 1 iter: 12 04:24:19 -4.10 -3.28 -532.661690 3 1 iter: 13 04:25:21 -4.41 -3.15 -532.655503 3 1 iter: 14 04:26:23 -4.57 -3.33 -532.653442 3 1 iter: 15 04:27:24 -4.86 -3.45 -532.657598 3 1 iter: 16 04:28:26 -4.74 -3.27 -532.652657 3 1 iter: 17 04:29:27 -4.71 -3.63 -532.650553 3 1 iter: 18 04:30:29 -5.22 -3.46 -532.651126 3 1 iter: 19 04:31:30 -5.54 -3.85 -532.650718 2 1 iter: 20 04:32:32 -5.73 -3.82 -532.650822 3 1 iter: 21 04:33:33 -6.16 -3.88 -532.651130 3 1 iter: 22 04:34:35 -6.04 -3.96 -532.651051 3 1 iter: 23 04:35:36 -6.15 -4.11 -532.650661 2 1 iter: 24 04:36:37 -6.12 -3.87 -532.651393 2 1 iter: 25 04:37:39 -6.32 -4.36 -532.651516 2 1 iter: 26 04:38:40 -6.69 -4.41 -532.651309 2 1 iter: 27 04:39:42 -6.91 -4.41 -532.651563 2 1 iter: 28 04:40:43 -7.18 -4.44 -532.651658 2 1 iter: 29 04:41:45 -7.21 -4.49 -532.651505 2 1 iter: 30 04:42:46 -7.22 -4.71 -532.651570 2 1 iter: 31 04:43:48 -7.31 -4.74 -532.651684 2 1 iter: 32 04:44:49 -7.38 -4.55 -532.651453 2 1 iter: 33 04:45:50 -7.48 -4.73 -532.651486 2 1 Converged after 33 iterations. Dipole moment: (-67.385509, -59.500927, -0.478598) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +441.659529 Potential: -601.054745 External: +0.000000 XC: -396.630791 Entropy (-ST): -1.723261 Local: +24.236152 -------------------------- Free energy: -533.513117 Extrapolated: -532.651486 Dipole-layer corrected work functions: 5.684841, 7.136868 eV Fermi level: -6.41085 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47680 0.43942 0 337 -6.45715 0.40915 0 338 -6.39481 0.30665 0 339 -6.36001 0.25038 1 336 -6.46345 0.41903 1 337 -6.44146 0.38395 1 338 -6.42698 0.36014 1 339 -6.40820 0.32892 No gap Forces in eV/Ang: 0 O -0.00153 -0.02237 -0.31126 1 O -0.00146 -0.01974 0.49757 2 O -0.45270 0.00196 -0.66448 3 O 0.45244 0.00233 -0.66517 4 O -0.00105 0.02859 0.02378 5 O -0.03192 0.07814 0.23275 6 O 0.00069 0.00168 -0.05548 7 O -0.00312 -0.00027 -0.06230 8 O -0.09833 0.10688 -0.04279 9 O 0.05412 -0.03313 0.08325 10 O 0.10665 -0.06948 -0.11861 11 O -0.08928 -0.05819 -0.17622 12 O 0.01921 0.08828 -0.05086 13 O -0.23728 0.05487 0.01403 14 O -0.00095 0.00634 -0.35131 15 O 0.00005 0.00259 0.48147 16 O -0.44998 -0.01062 -0.65870 17 O 0.45123 -0.01150 -0.65999 18 O 0.00268 -0.03324 -0.00468 19 O -0.03940 -0.07040 -0.45419 20 O -0.04662 -0.01076 -0.03132 21 O 0.04366 -0.00630 -0.03389 22 O -0.07634 -0.42095 -0.00845 23 O 0.08073 0.04138 0.06760 24 O 0.02588 -0.01495 0.00541 25 O 0.01718 0.02222 -0.06755 26 O -0.02441 -0.14466 -0.17381 27 O 0.00397 0.09280 0.10856 28 O 0.01950 0.03640 0.10091 29 O -0.00089 0.02710 -0.33132 30 O -0.00511 0.00821 0.51732 31 O -0.45571 0.00867 -0.65264 32 O 0.45645 0.00881 -0.65444 33 O -0.01496 -0.01758 -0.16820 34 O -0.02885 0.04270 0.42290 35 O -0.03749 0.00882 -0.02632 36 O 0.03891 0.00450 -0.02601 37 O -0.06819 -0.02688 -0.09512 38 O 0.02013 -0.01796 0.16803 39 O -0.01256 0.06002 0.03879 40 O 0.03909 0.02359 -0.01753 41 O -0.19867 -0.11836 0.04768 42 O 0.16608 0.02399 0.04317 43 O 0.00150 0.00686 1.43577 44 O 0.00174 -0.00222 1.43183 45 O 0.00229 -0.00341 1.40748 46 Ru -0.00172 0.00050 1.61836 47 Ru -0.00247 0.00453 -2.41411 48 Ru 0.01109 0.09391 0.16928 49 Ru 0.01621 -0.05481 -0.49325 50 Ru 0.01367 0.09887 -0.00227 51 Ru 0.00448 0.00568 0.04885 52 Ru 0.07823 0.06697 0.02980 53 Ru -0.14277 -0.07192 -0.14110 54 Ru -0.00203 0.00224 1.63263 55 Ru -0.00446 0.04159 -2.38503 56 Ru 0.00934 -0.05136 0.18717 57 Ru 0.01320 0.19438 -0.35920 58 Ru 0.00798 -0.06161 0.05435 59 Ru 0.01649 0.03209 -0.05114 60 Ru 0.00719 -0.10477 -0.01880 61 Ru -0.00098 -0.00413 1.62698 62 Ru -0.00166 -0.04535 -2.38479 63 Ru 0.01296 -0.02045 0.20234 64 Ru 0.00605 -0.17117 -0.29186 65 Ru 0.01709 0.01238 0.09981 66 Ru 0.02294 -0.08281 -0.04183 67 Ru -0.01210 -0.18199 0.20702 68 O 0.03839 0.02471 0.23374 69 O 0.10170 0.18668 0.03215 70 O 0.10699 -0.03299 0.04401 71 O 0.11079 0.17226 0.45015 72 Ti -0.05033 0.13549 0.21304 73 Ti -0.00115 0.19234 0.46282 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197689 0.001364 20.155704 ( 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 0.007825 0.043434 23.360354 ( 0.0000, 0.0000, 0.0000) 9 O 3.208572 -0.010752 22.698779 ( 0.0000, 0.0000, 0.0000) 10 O 1.242115 1.552599 21.389257 ( 0.0000, 0.0000, 0.0000) 11 O 5.142584 1.552245 21.409631 ( 0.0000, 0.0000, 0.0000) 12 O 0.044871 0.065702 25.751764 ( 0.0000, 0.0000, 0.0000) 13 O 4.458896 1.576648 24.639238 ( 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 3.197201 3.107218 20.157146 ( 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 0.011412 3.067081 23.272104 ( 0.0000, 0.0000, 0.0000) 23 O 3.206166 3.120151 22.728854 ( 0.0000, 0.0000, 0.0000) 24 O 1.229205 4.658179 21.402541 ( 0.0000, 0.0000, 0.0000) 25 O 5.157666 4.654747 21.411436 ( 0.0000, 0.0000, 0.0000) 26 O 0.052760 3.109608 25.920617 ( 0.0000, 0.0000, 0.0000) 27 O 4.511209 4.650169 24.685526 ( 0.0000, 0.0000, 0.0000) 28 O 1.925258 4.717193 24.644284 ( 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 3.197819 6.215683 20.164579 ( 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 -0.004004 6.266169 23.457190 ( 0.0000, 0.0000, 0.0000) 38 O 3.207481 6.220391 22.532152 ( 0.0000, 0.0000, 0.0000) 39 O 1.229162 7.758786 21.408959 ( 0.0000, 0.0000, 0.0000) 40 O 5.157073 7.758248 21.417515 ( 0.0000, 0.0000, 0.0000) 41 O 4.487829 7.819814 24.697172 ( 0.0000, 0.0000, 0.0000) 42 O 1.959795 7.757210 24.640620 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004974 -0.009806 21.395165 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186667 1.557268 21.453904 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208224 -0.014045 24.813479 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.028043 1.593270 24.676679 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.005734 3.093854 21.325781 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191661 4.650716 21.431735 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.213034 3.125148 24.795097 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.006738 6.207050 21.463907 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192798 7.781520 21.420364 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.034322 7.889211 24.594021 ( 0.0000, 0.0000, 0.0000) 68 O 3.257695 6.219183 26.657532 ( 0.0000, 0.0000, 0.0000) 69 O 3.033359 2.960619 26.464716 ( 0.0000, 0.0000, 0.0000) 70 O 3.026075 0.169524 26.484022 ( 0.0000, 0.0000, 0.0000) 71 O 1.975038 1.568706 24.428162 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.245570 6.178225 25.010158 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.040042 4.353251 24.563239 ( 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 04:48:04 -1.94 +inf -532.946038 3 1 iter: 2 04:49:06 -1.92 -2.36 -557.058405 3 1 iter: 3 04:50:07 -2.16 -1.44 -532.846431 4 1 iter: 4 04:51:09 -2.87 -2.59 -532.728867 3 1 iter: 5 04:52:11 -3.41 -2.86 -532.707924 3 1 iter: 6 04:53:12 -3.83 -3.07 -532.705713 3 1 iter: 7 04:54:14 -4.17 -3.04 -532.695041 3 1 iter: 8 04:55:15 -4.18 -3.28 -532.703710 3 1 iter: 9 04:56:17 -4.32 -3.10 -532.691065 3 1 iter: 10 04:57:18 -4.78 -3.27 -532.692229 3 1 iter: 11 04:58:20 -4.86 -3.50 -532.691717 3 1 iter: 12 04:59:21 -4.71 -3.63 -532.690016 2 1 iter: 13 05:00:23 -5.13 -3.59 -532.691580 2 1 iter: 14 05:01:24 -5.67 -3.84 -532.690839 2 1 iter: 15 05:02:26 -6.06 -3.97 -532.690814 2 1 iter: 16 05:03:27 -6.19 -4.00 -532.691115 3 1 iter: 17 05:04:29 -6.47 -4.12 -532.690740 2 1 iter: 18 05:05:30 -6.31 -4.19 -532.690576 2 1 iter: 19 05:06:32 -6.54 -4.16 -532.692001 2 1 iter: 20 05:07:33 -6.42 -3.89 -532.690765 2 1 iter: 21 05:08:35 -6.61 -4.37 -532.690896 2 1 iter: 22 05:09:36 -7.03 -4.60 -532.691023 2 1 iter: 23 05:10:38 -7.29 -4.62 -532.690940 2 1 iter: 24 05:11:39 -7.46 -4.75 -532.690969 2 1 Converged after 24 iterations. Dipole moment: (-65.602116, -60.834884, -0.484511) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +439.979975 Potential: -599.738164 External: +0.000000 XC: -396.323338 Entropy (-ST): -1.716143 Local: +24.248629 -------------------------- Free energy: -533.549040 Extrapolated: -532.690969 Dipole-layer corrected work functions: 5.684855, 7.154819 eV Fermi level: -6.41984 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48891 0.44408 0 337 -6.46488 0.40716 0 338 -6.39954 0.29962 0 339 -6.36856 0.24970 1 336 -6.47227 0.41877 1 337 -6.44834 0.38052 1 338 -6.43357 0.35619 1 339 -6.41620 0.32727 No gap Forces in eV/Ang: 0 O -0.00116 -0.02767 -0.31066 1 O -0.00166 -0.02155 0.49482 2 O -0.45306 0.00224 -0.66465 3 O 0.45251 0.00251 -0.66529 4 O -0.00645 0.00826 0.02965 5 O -0.02835 0.08092 0.19821 6 O 0.00285 0.00123 -0.05862 7 O -0.00448 -0.00057 -0.06309 8 O -0.05731 -0.09374 0.01694 9 O 0.05223 -0.00154 0.07155 10 O 0.10724 -0.05428 -0.13356 11 O -0.09729 -0.05007 -0.15648 12 O 0.02999 -0.11908 -0.04874 13 O -0.08113 0.00075 -0.01196 14 O -0.00049 0.00737 -0.35358 15 O -0.00046 0.00433 0.47967 16 O -0.44969 -0.01109 -0.65858 17 O 0.45111 -0.01178 -0.65990 18 O -0.00318 -0.02536 0.00581 19 O -0.03363 -0.07354 -0.55546 20 O -0.04395 -0.01372 -0.03373 21 O 0.04073 -0.01032 -0.03675 22 O -0.06472 -0.10791 0.35178 23 O 0.07941 0.04659 0.02306 24 O 0.02019 -0.01633 0.01843 25 O 0.02777 0.01071 -0.05090 26 O -0.00655 -0.10436 -0.20133 27 O 0.12933 0.07705 0.08688 28 O -0.12445 -0.04865 0.08739 29 O -0.00095 0.03192 -0.33116 30 O -0.00446 0.00841 0.50541 31 O -0.45612 0.00883 -0.65239 32 O 0.45696 0.00913 -0.65412 33 O -0.01819 -0.00738 -0.06398 34 O -0.02042 0.04282 0.45068 35 O -0.03667 0.01134 -0.02706 36 O 0.03772 0.00809 -0.02746 37 O -0.05978 -0.03654 -0.12420 38 O 0.01696 -0.02509 0.10516 39 O -0.00043 0.05493 0.03970 40 O 0.03101 0.05961 -0.01098 41 O -0.07689 -0.08271 0.02581 42 O 0.05475 0.07898 0.05557 43 O 0.00130 0.00744 1.43722 44 O 0.00155 -0.00307 1.43395 45 O 0.00212 -0.00334 1.40724 46 Ru -0.00156 -0.00062 1.61914 47 Ru -0.00158 0.00391 -2.41526 48 Ru 0.01150 0.11187 0.16569 49 Ru 0.01325 -0.05955 -0.52006 50 Ru 0.01134 0.00450 0.03722 51 Ru 0.01317 -0.01026 0.02226 52 Ru -0.03034 -0.05708 0.02471 53 Ru -0.02828 -0.05997 -0.21800 54 Ru -0.00180 0.00281 1.63447 55 Ru -0.00447 0.04569 -2.38632 56 Ru 0.01097 -0.06374 0.17534 57 Ru 0.01124 0.22247 -0.36304 58 Ru 0.01041 -0.02428 0.14821 59 Ru 0.01875 0.05955 0.02275 60 Ru -0.07125 0.07616 0.02830 61 Ru -0.00068 -0.00349 1.62806 62 Ru -0.00155 -0.04885 -2.38526 63 Ru 0.01108 -0.02491 0.14564 64 Ru 0.00429 -0.19505 -0.28528 65 Ru 0.02130 0.01078 -0.00750 66 Ru 0.01485 -0.08096 0.05378 67 Ru 0.01044 0.01001 0.19063 68 O -0.02704 0.01658 0.15505 69 O 0.06741 0.13840 0.03299 70 O 0.11710 -0.03698 0.07584 71 O -0.00325 0.09655 0.47628 72 Ti -0.07131 0.11199 0.30138 73 Ti -0.01497 0.00816 0.27152 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197872 0.002497 20.156103 ( 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 0.001504 0.047164 23.358366 ( 0.0000, 0.0000, 0.0000) 9 O 3.212374 -0.014189 22.702278 ( 0.0000, 0.0000, 0.0000) 10 O 1.246485 1.549521 21.384077 ( 0.0000, 0.0000, 0.0000) 11 O 5.138334 1.549591 21.401527 ( 0.0000, 0.0000, 0.0000) 12 O 0.041885 0.071534 25.748421 ( 0.0000, 0.0000, 0.0000) 13 O 4.449282 1.580033 24.641882 ( 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 3.197510 3.105731 20.156305 ( 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 0.005518 3.050046 23.268461 ( 0.0000, 0.0000, 0.0000) 23 O 3.210959 3.124785 22.732622 ( 0.0000, 0.0000, 0.0000) 24 O 1.229962 4.657078 21.402663 ( 0.0000, 0.0000, 0.0000) 25 O 5.159287 4.655697 21.407592 ( 0.0000, 0.0000, 0.0000) 26 O 0.048510 3.101431 25.920554 ( 0.0000, 0.0000, 0.0000) 27 O 4.512223 4.656121 24.695244 ( 0.0000, 0.0000, 0.0000) 28 O 1.923909 4.720714 24.650056 ( 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 3.196770 6.215001 20.158260 ( 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 -0.007566 6.268557 23.456650 ( 0.0000, 0.0000, 0.0000) 38 O 3.208933 6.219730 22.532733 ( 0.0000, 0.0000, 0.0000) 39 O 1.228434 7.760557 21.410776 ( 0.0000, 0.0000, 0.0000) 40 O 5.159568 7.758234 21.416003 ( 0.0000, 0.0000, 0.0000) 41 O 4.480779 7.815360 24.704470 ( 0.0000, 0.0000, 0.0000) 42 O 1.964930 7.758335 24.643555 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004746 -0.006754 21.393250 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187368 1.557383 21.456406 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210176 -0.011898 24.817973 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.020542 1.591415 24.668237 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.005535 3.091170 21.323699 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192922 4.650618 21.428429 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212584 3.122401 24.796635 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005774 6.207028 21.470455 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194209 7.779486 21.417231 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.033372 7.885661 24.598090 ( 0.0000, 0.0000, 0.0000) 68 O 3.257073 6.220571 26.675474 ( 0.0000, 0.0000, 0.0000) 69 O 3.043726 2.974180 26.468744 ( 0.0000, 0.0000, 0.0000) 70 O 3.037943 0.161891 26.490561 ( 0.0000, 0.0000, 0.0000) 71 O 1.979112 1.575113 24.440779 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.245433 6.181205 25.027980 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.038962 4.345513 24.575533 ( 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 05:13:53 -2.06 +inf -532.859021 3 1 iter: 2 05:14:54 -2.15 -2.46 -547.118518 3 1 iter: 3 05:15:56 -2.40 -1.55 -532.788598 4 1 iter: 4 05:16:58 -3.22 -2.70 -532.746224 3 1 iter: 5 05:17:59 -3.65 -2.99 -532.737933 3 1 iter: 6 05:19:00 -4.07 -3.01 -532.726998 3 1 iter: 7 05:20:02 -4.48 -3.28 -532.725805 2 1 iter: 8 05:21:03 -4.39 -3.30 -532.721374 2 1 iter: 9 05:22:05 -4.76 -3.49 -532.721694 2 1 iter: 10 05:23:06 -4.88 -3.58 -532.720732 2 1 iter: 11 05:24:07 -4.89 -3.64 -532.722249 3 1 iter: 12 05:25:09 -5.31 -3.71 -532.721276 3 1 iter: 13 05:26:11 -5.80 -3.80 -532.722863 2 1 iter: 14 05:27:12 -6.05 -3.75 -532.720433 2 1 iter: 15 05:28:14 -6.41 -3.81 -532.721239 2 1 iter: 16 05:29:15 -6.36 -4.11 -532.721344 2 1 iter: 17 05:30:17 -6.67 -4.20 -532.721073 2 1 iter: 18 05:31:18 -6.74 -4.18 -532.721160 2 1 iter: 19 05:32:20 -6.80 -4.16 -532.722052 2 1 iter: 20 05:33:22 -6.83 -4.01 -532.721265 2 1 iter: 21 05:34:23 -6.76 -4.45 -532.721311 2 1 iter: 22 05:35:25 -6.95 -4.61 -532.721558 2 1 iter: 23 05:36:26 -7.19 -4.49 -532.721246 2 1 iter: 24 05:37:28 -7.56 -4.70 -532.721393 2 1 Converged after 24 iterations. Dipole moment: (-64.126328, -61.510429, -0.486210) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +438.880027 Potential: -598.871382 External: +0.000000 XC: -396.134108 Entropy (-ST): -1.709682 Local: +24.258911 -------------------------- Free energy: -533.576234 Extrapolated: -532.721393 Dipole-layer corrected work functions: 5.684859, 7.159978 eV Fermi level: -6.42242 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.49104 0.44342 0 337 -6.46741 0.40708 0 338 -6.39553 0.28878 0 339 -6.37093 0.24937 1 336 -6.47550 0.41977 1 337 -6.44800 0.37573 1 338 -6.43438 0.35324 1 339 -6.41685 0.32405 No gap Forces in eV/Ang: 0 O -0.00086 -0.02891 -0.31068 1 O -0.00174 -0.02242 0.49345 2 O -0.45340 0.00226 -0.66474 3 O 0.45264 0.00243 -0.66527 4 O -0.00935 -0.02297 0.02831 5 O -0.02436 0.08276 0.17142 6 O 0.00391 0.00038 -0.06250 7 O -0.00511 -0.00103 -0.06503 8 O -0.03247 -0.22350 0.06417 9 O 0.04632 0.02061 0.05092 10 O 0.06489 -0.00618 -0.08119 11 O -0.07188 -0.02709 -0.12637 12 O 0.02848 -0.23712 -0.05721 13 O 0.06641 -0.01967 -0.02916 14 O -0.00007 0.00706 -0.35622 15 O -0.00080 0.00528 0.47785 16 O -0.44918 -0.01164 -0.65838 17 O 0.45079 -0.01218 -0.65963 18 O -0.00724 -0.00873 0.01664 19 O -0.02734 -0.07668 -0.58467 20 O -0.04126 -0.01751 -0.03712 21 O 0.03752 -0.01517 -0.04049 22 O -0.03965 0.13713 0.43250 23 O 0.05295 0.04975 -0.02781 24 O 0.00646 -0.02046 0.03826 25 O 0.02868 -0.00557 -0.01094 26 O 0.01363 -0.07833 -0.15127 27 O 0.18312 0.04802 0.08365 28 O -0.19433 -0.05315 0.08283 29 O -0.00107 0.03490 -0.33279 30 O -0.00374 0.00858 0.49715 31 O -0.45629 0.00932 -0.65207 32 O 0.45715 0.00981 -0.65361 33 O -0.00887 0.00325 0.08936 34 O -0.01108 0.04756 0.47127 35 O -0.03530 0.01458 -0.02869 36 O 0.03566 0.01229 -0.02985 37 O -0.03515 -0.01881 -0.10750 38 O 0.01242 -0.02728 0.01165 39 O 0.01781 0.02948 0.03130 40 O 0.01399 0.06241 -0.01075 41 O 0.07137 -0.03489 0.04020 42 O -0.09029 0.09696 0.06069 43 O 0.00114 0.00893 1.43701 44 O 0.00130 -0.00483 1.43423 45 O 0.00190 -0.00309 1.40610 46 Ru -0.00135 -0.00074 1.62011 47 Ru -0.00087 0.00377 -2.41798 48 Ru 0.01124 0.12560 0.17412 49 Ru 0.01084 -0.05859 -0.52950 50 Ru 0.00649 -0.07435 0.04161 51 Ru 0.02490 -0.02647 -0.01053 52 Ru -0.10829 -0.13835 0.05881 53 Ru 0.05501 -0.08283 -0.17242 54 Ru -0.00155 0.00249 1.63681 55 Ru -0.00439 0.04766 -2.38812 56 Ru 0.01166 -0.07530 0.17308 57 Ru 0.00932 0.23689 -0.35986 58 Ru 0.01240 0.00641 0.18765 59 Ru 0.02190 0.05752 0.08089 60 Ru -0.11013 0.22556 0.06093 61 Ru -0.00036 -0.00302 1.62947 62 Ru -0.00144 -0.05088 -2.38670 63 Ru 0.00895 -0.02653 0.09430 64 Ru 0.00287 -0.21236 -0.27924 65 Ru 0.02332 0.01107 -0.07665 66 Ru 0.00887 -0.04375 0.12796 67 Ru 0.01028 0.10551 0.11300 68 O -0.03261 0.01628 0.11635 69 O 0.03816 0.11753 0.08648 70 O 0.06680 -0.01016 0.05916 71 O -0.13685 -0.00853 0.38742 72 Ti -0.06552 0.03836 0.33406 73 Ti -0.03421 -0.11178 0.05510 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197795 0.002911 20.157124 ( 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 -0.003627 0.046158 23.358229 ( 0.0000, 0.0000, 0.0000) 9 O 3.216065 -0.016188 22.706424 ( 0.0000, 0.0000, 0.0000) 10 O 1.251065 1.547049 21.378624 ( 0.0000, 0.0000, 0.0000) 11 O 5.133732 1.546983 21.392689 ( 0.0000, 0.0000, 0.0000) 12 O 0.040959 0.071758 25.744967 ( 0.0000, 0.0000, 0.0000) 13 O 4.442569 1.582398 24.643005 ( 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 3.197575 3.104409 20.156109 ( 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 0.000652 3.038577 23.273664 ( 0.0000, 0.0000, 0.0000) 23 O 3.215496 3.129089 22.735110 ( 0.0000, 0.0000, 0.0000) 24 O 1.230738 4.655805 21.403602 ( 0.0000, 0.0000, 0.0000) 25 O 5.160993 4.656283 21.404572 ( 0.0000, 0.0000, 0.0000) 26 O 0.046321 3.092760 25.916708 ( 0.0000, 0.0000, 0.0000) 27 O 4.515090 4.661941 24.703924 ( 0.0000, 0.0000, 0.0000) 28 O 1.920677 4.722775 24.656090 ( 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 3.195862 6.214538 20.155352 ( 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 -0.010866 6.269945 23.453295 ( 0.0000, 0.0000, 0.0000) 38 O 3.210159 6.218659 22.535584 ( 0.0000, 0.0000, 0.0000) 39 O 1.228295 7.762584 21.412829 ( 0.0000, 0.0000, 0.0000) 40 O 5.161719 7.759546 21.414686 ( 0.0000, 0.0000, 0.0000) 41 O 4.475892 7.810685 24.710297 ( 0.0000, 0.0000, 0.0000) 42 O 1.967786 7.760752 24.646812 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004420 -0.005402 21.392484 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188425 1.556927 21.457905 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210436 -0.011885 24.822478 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.014978 1.587674 24.659382 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.005071 3.089209 21.326309 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194322 4.651541 21.427243 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210857 3.123626 24.798624 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004617 6.207297 21.474118 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195464 7.777145 21.417195 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.032465 7.882450 24.603972 ( 0.0000, 0.0000, 0.0000) 68 O 3.255935 6.221942 26.691506 ( 0.0000, 0.0000, 0.0000) 69 O 3.051393 2.986025 26.473023 ( 0.0000, 0.0000, 0.0000) 70 O 3.047301 0.156837 26.495761 ( 0.0000, 0.0000, 0.0000) 71 O 1.980234 1.580270 24.460203 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.243807 6.184480 25.046358 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.037102 4.340716 24.587427 ( 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 05:39:42 -2.14 +inf -532.761723 3 1 iter: 2 05:40:44 -2.96 -2.91 -533.280376 3 1 iter: 3 05:41:46 -3.44 -2.25 -532.754779 3 1 iter: 4 05:42:48 -4.04 -3.06 -532.757135 3 1 iter: 5 05:43:49 -4.49 -3.22 -532.751518 3 1 iter: 6 05:44:51 -4.63 -3.30 -532.754504 3 1 iter: 7 05:45:53 -4.65 -3.28 -532.750421 2 1 iter: 8 05:46:55 -4.95 -3.50 -532.750333 2 1 iter: 9 05:47:56 -4.97 -3.56 -532.747734 2 1 iter: 10 05:48:58 -5.28 -3.58 -532.750278 2 1 iter: 11 05:50:00 -5.35 -3.77 -532.748846 2 1 iter: 12 05:51:02 -5.91 -3.93 -532.748599 2 1 iter: 13 05:52:04 -6.33 -4.00 -532.749030 2 1 iter: 14 05:53:06 -6.41 -4.05 -532.750327 2 1 iter: 15 05:54:07 -6.66 -3.89 -532.749082 2 1 iter: 16 05:55:09 -6.93 -4.26 -532.749369 2 1 iter: 17 05:56:11 -6.96 -4.29 -532.749223 2 1 iter: 18 05:57:13 -6.81 -4.39 -532.748995 2 1 iter: 19 05:58:15 -7.06 -4.37 -532.749139 2 1 iter: 20 05:59:17 -7.13 -4.39 -532.749729 2 1 iter: 21 06:00:19 -7.22 -4.21 -532.749098 2 1 iter: 22 06:01:21 -7.37 -4.57 -532.749210 2 1 iter: 23 06:02:22 -7.44 -4.66 -532.749176 2 1 Converged after 23 iterations. Dipole moment: (-63.015875, -61.411566, -0.483823) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +438.406859 Potential: -598.495187 External: +0.000000 XC: -396.071719 Entropy (-ST): -1.705931 Local: +24.263835 -------------------------- Free energy: -533.602142 Extrapolated: -532.749176 Dipole-layer corrected work functions: 5.684710, 7.152588 eV Fermi level: -6.41865 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48422 0.43887 0 337 -6.46411 0.40782 0 338 -6.38549 0.27857 0 339 -6.36706 0.24921 1 336 -6.47248 0.42095 1 337 -6.44203 0.37213 1 338 -6.42978 0.35186 1 339 -6.41091 0.32045 No gap Forces in eV/Ang: 0 O -0.00061 -0.02674 -0.30996 1 O -0.00168 -0.02343 0.49416 2 O -0.45416 0.00218 -0.66467 3 O 0.45329 0.00223 -0.66505 4 O -0.00984 -0.05629 0.01682 5 O -0.01940 0.08165 0.15303 6 O 0.00355 -0.00082 -0.06665 7 O -0.00456 -0.00166 -0.06781 8 O -0.01505 -0.27141 0.06287 9 O 0.01908 0.04509 0.01681 10 O -0.00344 0.04764 0.01041 11 O 0.04612 0.00834 -0.04394 12 O 0.01915 -0.25561 -0.03445 13 O 0.15386 -0.04757 -0.03333 14 O 0.00020 0.00553 -0.35786 15 O -0.00089 0.00673 0.47660 16 O -0.44905 -0.01133 -0.65803 17 O 0.45084 -0.01178 -0.65915 18 O -0.00827 0.01662 0.02379 19 O -0.02074 -0.07868 -0.54760 20 O -0.04022 -0.01975 -0.04003 21 O 0.03595 -0.01835 -0.04372 22 O -0.03159 0.34199 0.29026 23 O 0.00194 0.01541 -0.04747 24 O -0.00773 -0.02201 0.05712 25 O 0.01811 -0.01985 0.03701 26 O 0.02636 -0.03114 -0.04083 27 O 0.15066 0.05728 0.04138 28 O -0.18793 -0.02204 0.08475 29 O -0.00121 0.03568 -0.33472 30 O -0.00300 0.00838 0.49393 31 O -0.45663 0.00910 -0.65177 32 O 0.45746 0.00971 -0.65305 33 O 0.00190 0.01289 0.16441 34 O -0.00152 0.05488 0.48152 35 O -0.03459 0.01630 -0.03014 36 O 0.03422 0.01472 -0.03199 37 O -0.00636 0.01223 -0.05977 38 O 0.01166 -0.02383 -0.06822 39 O 0.03415 -0.00518 0.01682 40 O -0.00671 0.03192 -0.01602 41 O 0.16516 0.01444 0.05355 42 O -0.16480 0.06641 0.07678 43 O 0.00096 0.00897 1.43734 44 O 0.00102 -0.00474 1.43441 45 O 0.00167 -0.00301 1.40504 46 Ru -0.00110 -0.00148 1.62178 47 Ru -0.00035 0.00445 -2.41629 48 Ru 0.01047 0.13130 0.19028 49 Ru 0.00874 -0.05081 -0.52378 50 Ru 0.00203 -0.10671 0.02092 51 Ru 0.02976 -0.03474 -0.03907 52 Ru -0.13502 -0.14919 0.05480 53 Ru 0.09806 -0.12282 -0.03943 54 Ru -0.00129 0.00330 1.63994 55 Ru -0.00428 0.04918 -2.38739 56 Ru 0.01128 -0.08286 0.17875 57 Ru 0.00740 0.23864 -0.35040 58 Ru 0.01033 0.02049 0.15209 59 Ru 0.02112 0.03239 0.11360 60 Ru -0.10813 0.27001 0.09215 61 Ru -0.00010 -0.00309 1.63130 62 Ru -0.00134 -0.05334 -2.38576 63 Ru 0.00692 -0.02481 0.06836 64 Ru 0.00164 -0.22366 -0.27382 65 Ru 0.02068 0.00840 -0.11608 66 Ru 0.00534 0.01261 0.16945 67 Ru -0.00586 0.09750 0.00003 68 O 0.00684 0.04310 0.19656 69 O 0.09147 0.11992 0.13105 70 O 0.04395 -0.00047 0.10039 71 O -0.19750 -0.06773 0.34673 72 Ti -0.04981 -0.04514 0.23448 73 Ti -0.05321 -0.13796 -0.08512 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197473 0.002166 20.158824 ( 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 -0.010381 0.039629 23.359214 ( 0.0000, 0.0000, 0.0000) 9 O 3.221003 -0.017599 22.712294 ( 0.0000, 0.0000, 0.0000) 10 O 1.256647 1.544992 21.372201 ( 0.0000, 0.0000, 0.0000) 11 O 5.129542 1.543892 21.380676 ( 0.0000, 0.0000, 0.0000) 12 O 0.040609 0.067261 25.740134 ( 0.0000, 0.0000, 0.0000) 13 O 4.436666 1.584388 24.643598 ( 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 3.197477 3.103141 20.156428 ( 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 -0.006161 3.030720 23.285090 ( 0.0000, 0.0000, 0.0000) 23 O 3.221083 3.134575 22.737537 ( 0.0000, 0.0000, 0.0000) 24 O 1.231594 4.653680 21.406128 ( 0.0000, 0.0000, 0.0000) 25 O 5.163454 4.656579 21.401663 ( 0.0000, 0.0000, 0.0000) 26 O 0.044504 3.080591 25.910908 ( 0.0000, 0.0000, 0.0000) 27 O 4.520639 4.671154 24.715476 ( 0.0000, 0.0000, 0.0000) 28 O 1.913812 4.725398 24.665754 ( 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 3.194786 6.214226 20.154883 ( 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 -0.015121 6.272105 23.447427 ( 0.0000, 0.0000, 0.0000) 38 O 3.211942 6.216778 22.539019 ( 0.0000, 0.0000, 0.0000) 39 O 1.228905 7.765044 21.415817 ( 0.0000, 0.0000, 0.0000) 40 O 5.164285 7.761772 21.412630 ( 0.0000, 0.0000, 0.0000) 41 O 4.472456 7.804711 24.718639 ( 0.0000, 0.0000, 0.0000) 42 O 1.968628 7.764808 24.652667 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003943 -0.005487 21.391725 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190417 1.555601 21.458851 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208601 -0.014110 24.829157 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.009241 1.579629 24.648314 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.004232 3.087043 21.332813 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196564 4.653197 21.427944 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206956 3.129908 24.803011 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002728 6.207845 21.476500 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197207 7.774623 21.420623 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.030836 7.878317 24.611517 ( 0.0000, 0.0000, 0.0000) 68 O 3.254900 6.224849 26.717235 ( 0.0000, 0.0000, 0.0000) 69 O 3.063247 3.003546 26.481059 ( 0.0000, 0.0000, 0.0000) 70 O 3.059892 0.150793 26.504527 ( 0.0000, 0.0000, 0.0000) 71 O 1.978161 1.585903 24.494369 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.240550 6.187705 25.073233 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.033311 4.333873 24.601839 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:04:36 -1.83 +inf -532.823089 3 1 iter: 2 06:05:38 -2.67 -2.86 -532.945553 3 1 iter: 3 06:06:40 -3.04 -2.47 -533.505463 3 1 iter: 4 06:07:41 -3.47 -2.19 -532.805669 3 1 iter: 5 06:08:43 -4.09 -2.87 -532.791390 3 1 iter: 6 06:09:45 -4.50 -3.15 -532.793783 3 1 iter: 7 06:10:46 -4.52 -3.10 -532.782791 3 1 iter: 8 06:11:48 -4.54 -3.31 -532.782490 3 1 iter: 9 06:12:49 -4.61 -3.42 -532.781378 2 1 iter: 10 06:13:51 -4.76 -3.58 -532.779640 2 1 iter: 11 06:14:52 -5.00 -3.27 -532.782466 3 1 iter: 12 06:15:54 -5.11 -3.51 -532.788437 3 1 iter: 13 06:16:56 -5.20 -3.40 -532.780894 3 1 iter: 14 06:17:57 -5.51 -3.86 -532.780887 2 1 iter: 15 06:18:59 -5.99 -3.87 -532.781751 2 1 iter: 16 06:20:00 -6.31 -4.05 -532.780984 2 1 iter: 17 06:21:02 -6.21 -3.93 -532.781645 2 1 iter: 18 06:22:03 -5.75 -4.15 -532.782477 2 1 iter: 19 06:23:05 -6.18 -4.10 -532.781753 2 1 iter: 20 06:24:06 -6.29 -4.18 -532.781616 2 1 iter: 21 06:25:08 -6.51 -4.56 -532.782029 2 1 iter: 22 06:26:09 -6.84 -4.31 -532.781709 2 1 iter: 23 06:27:11 -7.26 -4.62 -532.781661 2 1 iter: 24 06:28:12 -7.49 -4.71 -532.781749 2 1 Converged after 24 iterations. Dipole moment: (-61.624284, -60.434773, -0.482339) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +437.753392 Potential: -597.963844 External: +0.000000 XC: -395.977645 Entropy (-ST): -1.704301 Local: +24.258498 -------------------------- Free energy: -533.633899 Extrapolated: -532.781749 Dipole-layer corrected work functions: 5.684420, 7.147796 eV Fermi level: -6.41611 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47431 0.42769 0 337 -6.46166 0.40797 0 338 -6.37645 0.26809 0 339 -6.36517 0.25022 1 336 -6.47039 0.42164 1 337 -6.43796 0.36961 1 338 -6.42683 0.35118 1 339 -6.40559 0.31582 No gap Forces in eV/Ang: 0 O -0.00016 -0.02222 -0.31056 1 O -0.00152 -0.02287 0.49739 2 O -0.45475 0.00184 -0.66475 3 O 0.45378 0.00169 -0.66493 4 O -0.00815 -0.07649 0.00012 5 O -0.01063 0.07831 0.13401 6 O 0.00257 -0.00244 -0.06927 7 O -0.00335 -0.00249 -0.06921 8 O 0.03518 -0.22788 0.03538 9 O -0.04142 0.07558 -0.01146 10 O -0.08155 0.06472 0.10923 11 O 0.14080 0.06580 0.05865 12 O -0.00360 -0.23494 0.03227 13 O 0.18697 -0.06081 -0.03109 14 O 0.00053 0.00207 -0.36008 15 O -0.00084 0.00687 0.47556 16 O -0.44856 -0.01130 -0.65785 17 O 0.45053 -0.01160 -0.65876 18 O -0.00569 0.04137 0.02888 19 O -0.01137 -0.08043 -0.46657 20 O -0.03936 -0.02081 -0.04100 21 O 0.03461 -0.02052 -0.04540 22 O -0.02271 0.32899 0.02383 23 O -0.06638 -0.04917 -0.01770 24 O -0.01771 -0.01677 0.07067 25 O -0.00238 -0.03028 0.08340 26 O 0.01654 0.00661 0.10772 27 O 0.03968 0.13641 0.04131 28 O -0.10925 0.03292 0.10603 29 O -0.00125 0.03561 -0.33564 30 O -0.00190 0.00803 0.49487 31 O -0.45654 0.00946 -0.65182 32 O 0.45727 0.01017 -0.65270 33 O 0.01396 0.02640 0.19567 34 O 0.01149 0.06385 0.48304 35 O -0.03345 0.01643 -0.03082 36 O 0.03219 0.01544 -0.03384 37 O 0.03360 0.05079 -0.03752 38 O 0.01565 -0.01160 -0.11372 39 O 0.04950 -0.04376 0.00593 40 O -0.03381 -0.01438 -0.01760 41 O 0.17124 0.02697 0.07064 42 O -0.15491 0.00311 0.12235 43 O 0.00069 0.01003 1.43818 44 O 0.00059 -0.00586 1.43464 45 O 0.00143 -0.00240 1.40491 46 Ru -0.00068 -0.00081 1.62223 47 Ru 0.00037 0.00563 -2.41476 48 Ru 0.00884 0.13198 0.21469 49 Ru 0.00576 -0.03389 -0.50452 50 Ru 0.00220 -0.10840 -0.02035 51 Ru 0.04171 -0.02969 -0.07333 52 Ru -0.11165 -0.07469 0.10163 53 Ru 0.10996 -0.10041 0.20302 54 Ru -0.00090 0.00243 1.64208 55 Ru -0.00400 0.04886 -2.38455 56 Ru 0.00984 -0.09053 0.19293 57 Ru 0.00414 0.23002 -0.33262 58 Ru 0.00754 0.04387 0.01970 59 Ru 0.01489 -0.01861 0.12065 60 Ru -0.06353 0.18547 0.14276 61 Ru 0.00019 -0.00312 1.63112 62 Ru -0.00120 -0.05466 -2.38416 63 Ru 0.00375 -0.01955 0.06508 64 Ru -0.00018 -0.23338 -0.26821 65 Ru 0.00792 -0.00199 -0.13077 66 Ru 0.00317 0.08455 0.17462 67 Ru -0.04191 0.00441 -0.14421 68 O -0.10379 0.06885 0.23510 69 O 0.09801 0.14163 0.11089 70 O 0.06032 -0.00374 0.11315 71 O -0.22122 -0.11486 0.19043 72 Ti -0.02840 -0.11673 0.03391 73 Ti -0.06764 -0.07985 -0.12135 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197106 0.000294 20.160114 ( 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 -0.015409 0.030892 23.360395 ( 0.0000, 0.0000, 0.0000) 9 O 3.224262 -0.017603 22.716900 ( 0.0000, 0.0000, 0.0000) 10 O 1.259727 1.544200 21.368892 ( 0.0000, 0.0000, 0.0000) 11 O 5.128454 1.542624 21.371904 ( 0.0000, 0.0000, 0.0000) 12 O 0.039787 0.060081 25.736884 ( 0.0000, 0.0000, 0.0000) 13 O 4.434700 1.585132 24.643799 ( 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 3.197343 3.102816 20.157111 ( 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 -0.012436 3.028710 23.293624 ( 0.0000, 0.0000, 0.0000) 23 O 3.224514 3.138250 22.739616 ( 0.0000, 0.0000, 0.0000) 24 O 1.231986 4.651645 21.409388 ( 0.0000, 0.0000, 0.0000) 25 O 5.165437 4.656330 21.400624 ( 0.0000, 0.0000, 0.0000) 26 O 0.042770 3.070638 25.909008 ( 0.0000, 0.0000, 0.0000) 27 O 4.525537 4.681708 24.726392 ( 0.0000, 0.0000, 0.0000) 28 O 1.906483 4.728489 24.675860 ( 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 3.194116 6.214451 20.157536 ( 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 -0.018028 6.275151 23.442231 ( 0.0000, 0.0000, 0.0000) 38 O 3.213795 6.215094 22.539285 ( 0.0000, 0.0000, 0.0000) 39 O 1.230238 7.766207 21.418406 ( 0.0000, 0.0000, 0.0000) 40 O 5.165835 7.763122 21.410575 ( 0.0000, 0.0000, 0.0000) 41 O 4.472201 7.800142 24.727239 ( 0.0000, 0.0000, 0.0000) 42 O 1.967011 7.767993 24.659926 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003506 -0.007309 21.390449 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192853 1.554079 21.458395 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205337 -0.016803 24.836951 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.006146 1.571742 24.643195 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003433 3.086043 21.337418 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198675 4.653960 21.430365 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202816 3.137616 24.809376 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001076 6.208160 21.476576 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198748 7.774227 21.426121 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.028627 7.874842 24.614556 ( 0.0000, 0.0000, 0.0000) 68 O 3.251383 6.228523 26.743016 ( 0.0000, 0.0000, 0.0000) 69 O 3.075138 3.021235 26.489549 ( 0.0000, 0.0000, 0.0000) 70 O 3.072197 0.145128 26.514028 ( 0.0000, 0.0000, 0.0000) 71 O 1.972793 1.588588 24.524461 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.237589 6.188174 25.096124 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.029034 4.325840 24.611504 ( 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 06:30:26 -1.92 +inf -533.135680 3 1 iter: 2 06:31:28 -1.75 -2.27 -570.354937 3 1 iter: 3 06:32:29 -2.05 -1.34 -533.771946 4 1 iter: 4 06:33:31 -2.50 -2.18 -532.856652 3 1 iter: 5 06:34:32 -3.15 -2.75 -532.848929 3 1 iter: 6 06:35:33 -3.73 -2.82 -532.819803 3 1 iter: 7 06:36:35 -3.93 -3.15 -532.807537 3 1 iter: 8 06:37:36 -4.12 -3.05 -532.945587 3 1 iter: 9 06:38:37 -4.24 -2.57 -532.817818 3 1 iter: 10 06:39:38 -4.29 -3.18 -532.811722 3 1 iter: 11 06:40:40 -4.73 -3.28 -532.809450 3 1 iter: 12 06:41:42 -4.95 -3.36 -532.807165 3 1 iter: 13 06:42:43 -5.05 -3.49 -532.805640 3 1 iter: 14 06:43:45 -5.25 -3.62 -532.814406 3 1 iter: 15 06:44:46 -4.94 -3.28 -532.803189 3 1 iter: 16 06:45:48 -5.50 -3.60 -532.804462 2 1 iter: 17 06:46:49 -5.75 -3.93 -532.803950 2 1 iter: 18 06:47:51 -5.77 -3.88 -532.805454 2 1 iter: 19 06:48:53 -6.16 -4.17 -532.805552 2 1 iter: 20 06:49:54 -6.24 -3.96 -532.805127 2 1 iter: 21 06:50:56 -6.45 -4.35 -532.804921 2 1 iter: 22 06:51:57 -6.57 -4.50 -532.805150 2 1 iter: 23 06:52:59 -6.77 -4.51 -532.804668 2 1 iter: 24 06:54:00 -7.19 -4.52 -532.805337 2 1 iter: 25 06:55:03 -7.45 -4.44 -532.805169 2 1 Converged after 25 iterations. Dipole moment: (-60.454468, -58.996074, -0.483044) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +436.974564 Potential: -597.329602 External: +0.000000 XC: -395.837920 Entropy (-ST): -1.706530 Local: +24.241053 -------------------------- Free energy: -533.658434 Extrapolated: -532.805169 Dipole-layer corrected work functions: 5.684261, 7.149774 eV Fermi level: -6.41702 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.46891 0.41792 0 337 -6.46111 0.40565 0 338 -6.37550 0.26511 0 339 -6.36695 0.25159 1 336 -6.47056 0.42049 1 337 -6.43949 0.37064 1 338 -6.42766 0.35106 1 339 -6.40531 0.31384 No gap Forces in eV/Ang: 0 O 0.00026 -0.01905 -0.30921 1 O -0.00117 -0.02144 0.50255 2 O -0.45502 0.00167 -0.66612 3 O 0.45404 0.00134 -0.66612 4 O -0.00604 -0.07127 -0.01441 5 O -0.00151 0.07166 0.11696 6 O 0.00158 -0.00355 -0.06986 7 O -0.00233 -0.00300 -0.06876 8 O 0.07954 -0.10985 0.00215 9 O -0.07531 0.09070 0.00986 10 O -0.13101 0.05436 0.17578 11 O 0.17940 0.06924 0.12163 12 O -0.02247 -0.20369 0.09335 13 O 0.13115 -0.05185 -0.01334 14 O 0.00065 -0.00063 -0.36003 15 O -0.00059 0.00650 0.47662 16 O -0.44825 -0.01117 -0.65892 17 O 0.45026 -0.01133 -0.65964 18 O -0.00293 0.05510 0.02665 19 O -0.00195 -0.07684 -0.41426 20 O -0.04032 -0.01945 -0.03916 21 O 0.03523 -0.02005 -0.04373 22 O 0.00005 0.26691 -0.15855 23 O -0.09528 -0.07258 0.04072 24 O -0.01481 -0.00316 0.06578 25 O -0.01507 -0.03406 0.10430 26 O -0.00088 -0.01288 0.18627 27 O -0.04007 0.12744 0.11039 28 O -0.03105 0.05264 0.12228 29 O -0.00118 0.03514 -0.33428 30 O -0.00083 0.00743 0.50131 31 O -0.45638 0.00958 -0.65324 32 O 0.45699 0.01025 -0.65376 33 O 0.01979 0.03431 0.16593 34 O 0.02234 0.06832 0.48060 35 O -0.03349 0.01415 -0.03020 36 O 0.03144 0.01361 -0.03370 37 O 0.07616 0.05565 -0.04558 38 O 0.01362 0.00311 -0.08568 39 O 0.05476 -0.06619 0.00346 40 O -0.05298 -0.04561 -0.00906 41 O 0.10068 0.00705 0.06766 42 O -0.10515 -0.05372 0.14661 43 O 0.00041 0.01038 1.43844 44 O 0.00025 -0.00599 1.43391 45 O 0.00128 -0.00204 1.40402 46 Ru -0.00032 -0.00018 1.62191 47 Ru 0.00089 0.00684 -2.41261 48 Ru 0.00633 0.12403 0.22890 49 Ru 0.00369 -0.02069 -0.49243 50 Ru 0.01141 -0.06138 -0.03226 51 Ru 0.03523 -0.00772 -0.05962 52 Ru -0.04480 0.02124 0.12011 53 Ru 0.07406 -0.05344 0.31259 54 Ru -0.00054 0.00183 1.64281 55 Ru -0.00378 0.04845 -2.38198 56 Ru 0.00759 -0.09130 0.20307 57 Ru 0.00156 0.22064 -0.32290 58 Ru 0.01018 0.04581 -0.07604 59 Ru 0.00170 -0.06018 0.10313 60 Ru -0.00417 0.05583 0.10562 61 Ru 0.00041 -0.00341 1.62986 62 Ru -0.00110 -0.05589 -2.38324 63 Ru 0.00053 -0.01364 0.09052 64 Ru -0.00130 -0.23745 -0.26792 65 Ru -0.00179 -0.01666 -0.12034 66 Ru -0.00043 0.11095 0.13428 67 Ru -0.06398 -0.11343 -0.21257 68 O -0.06647 0.05567 0.06120 69 O 0.06784 0.15019 0.14017 70 O 0.06970 0.02893 0.10517 71 O -0.11979 -0.14987 0.05790 72 Ti -0.06934 -0.08119 0.08303 73 Ti -0.07919 0.02111 -0.07902 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196617 -0.003108 20.161113 ( 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 -0.019694 0.019474 23.361587 ( 0.0000, 0.0000, 0.0000) 9 O 3.226567 -0.016085 22.722425 ( 0.0000, 0.0000, 0.0000) 10 O 1.260486 1.544176 21.368765 ( 0.0000, 0.0000, 0.0000) 11 O 5.130565 1.542390 21.364459 ( 0.0000, 0.0000, 0.0000) 12 O 0.037652 0.048276 25.735116 ( 0.0000, 0.0000, 0.0000) 13 O 4.434659 1.585160 24.644228 ( 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 3.197178 3.103549 20.158276 ( 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 -0.019766 3.031493 23.299497 ( 0.0000, 0.0000, 0.0000) 23 O 3.226697 3.141351 22.743209 ( 0.0000, 0.0000, 0.0000) 24 O 1.232139 4.649346 21.414240 ( 0.0000, 0.0000, 0.0000) 25 O 5.167466 4.655402 21.401362 ( 0.0000, 0.0000, 0.0000) 26 O 0.040011 3.059040 25.911675 ( 0.0000, 0.0000, 0.0000) 27 O 4.530647 4.695908 24.742254 ( 0.0000, 0.0000, 0.0000) 28 O 1.897173 4.733115 24.689994 ( 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 3.193697 6.215405 20.163453 ( 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 -0.019699 6.279986 23.435936 ( 0.0000, 0.0000, 0.0000) 38 O 3.216257 6.213349 22.536802 ( 0.0000, 0.0000, 0.0000) 39 O 1.232779 7.766062 21.421430 ( 0.0000, 0.0000, 0.0000) 40 O 5.166558 7.763521 21.408057 ( 0.0000, 0.0000, 0.0000) 41 O 4.473693 7.795120 24.738954 ( 0.0000, 0.0000, 0.0000) 42 O 1.963078 7.770420 24.671292 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002747 -0.010445 21.388253 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196269 1.552384 21.457048 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200824 -0.019283 24.848588 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003915 1.562498 24.643024 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002337 3.085764 21.340120 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201060 4.653373 21.434937 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198080 3.147077 24.818459 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000754 6.207999 21.474635 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200510 7.776042 21.434533 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.024884 7.869331 24.613043 ( 0.0000, 0.0000, 0.0000) 68 O 3.246575 6.233610 26.772497 ( 0.0000, 0.0000, 0.0000) 69 O 3.090505 3.045205 26.502724 ( 0.0000, 0.0000, 0.0000) 70 O 3.088533 0.138682 26.527369 ( 0.0000, 0.0000, 0.0000) 71 O 1.964944 1.588313 24.557491 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.232728 6.187355 25.126233 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.022685 4.314939 24.620101 ( 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 06:57:17 -1.72 +inf -533.903602 3 1 iter: 2 06:58:18 -1.27 -2.05 -635.629918 36 1 iter: 3 06:59:20 -1.71 -1.15 -541.006419 35 1 iter: 4 07:00:21 -1.68 -1.69 -533.572807 3 1 iter: 5 07:01:23 -2.62 -2.14 -533.062032 3 1 iter: 6 07:02:24 -3.13 -2.46 -532.963336 3 1 iter: 7 07:03:26 -3.13 -2.67 -532.846726 3 1 iter: 8 07:04:27 -3.73 -2.95 -532.842677 3 1 iter: 9 07:05:29 -3.88 -3.11 -532.875157 3 1 iter: 10 07:06:31 -3.89 -2.82 -532.832615 3 1 iter: 11 07:07:32 -4.28 -3.32 -532.840151 2 1 iter: 12 07:08:33 -4.50 -3.19 -532.838171 3 1 iter: 13 07:09:35 -4.75 -3.28 -532.836448 3 1 iter: 14 07:10:36 -4.58 -3.29 -532.829465 2 1 iter: 15 07:11:38 -4.91 -3.20 -532.837292 3 1 iter: 16 07:12:39 -4.86 -3.37 -532.831643 2 1 iter: 17 07:13:41 -5.09 -3.84 -532.829501 2 1 iter: 18 07:14:42 -5.41 -3.62 -532.830913 3 1 iter: 19 07:15:44 -5.82 -3.79 -532.830415 3 1 iter: 20 07:16:45 -5.99 -3.94 -532.830409 2 1 iter: 21 07:17:47 -5.40 -3.96 -532.832477 2 1 iter: 22 07:18:48 -5.81 -4.02 -532.831737 2 1 iter: 23 07:19:50 -6.18 -4.23 -532.830804 2 1 iter: 24 07:20:52 -6.27 -4.22 -532.831780 2 1 iter: 25 07:21:54 -6.64 -4.29 -532.831355 2 1 iter: 26 07:22:56 -7.01 -4.45 -532.831481 2 1 iter: 27 07:23:57 -7.04 -4.60 -532.831262 2 1 iter: 28 07:24:58 -7.00 -4.85 -532.831320 2 1 iter: 29 07:26:00 -7.16 -4.99 -532.831153 2 1 iter: 30 07:27:02 -7.96 -4.85 -532.831360 2 1 Converged after 30 iterations. Dipole moment: (-59.156486, -56.925174, -0.485113) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +435.858179 Potential: -596.418904 External: +0.000000 XC: -395.633329 Entropy (-ST): -1.712024 Local: +24.218706 -------------------------- Free energy: -533.687372 Extrapolated: -532.831360 Dipole-layer corrected work functions: 5.684472, 7.156263 eV Fermi level: -6.42037 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.46557 0.40741 0 337 -6.46062 0.39952 0 338 -6.37969 0.26645 0 339 -6.37184 0.25401 1 336 -6.47177 0.41716 1 337 -6.44451 0.37337 1 338 -6.43068 0.35051 1 339 -6.40890 0.31424 No gap Forces in eV/Ang: 0 O 0.00066 -0.01741 -0.31037 1 O -0.00061 -0.01904 0.51083 2 O -0.45535 0.00156 -0.66516 3 O 0.45444 0.00102 -0.66497 4 O -0.00158 -0.03079 -0.02388 5 O 0.00935 0.06326 0.09726 6 O -0.00014 -0.00422 -0.06717 7 O -0.00071 -0.00296 -0.06538 8 O 0.10244 0.01192 -0.04639 9 O -0.08981 0.08696 0.06025 10 O -0.13402 0.04036 0.21450 11 O 0.19715 0.05206 0.16380 12 O -0.03286 -0.10917 0.15077 13 O 0.01908 -0.02569 0.02680 14 O 0.00067 -0.00257 -0.36170 15 O -0.00019 0.00566 0.48059 16 O -0.44839 -0.01084 -0.65735 17 O 0.45033 -0.01078 -0.65791 18 O 0.00095 0.05076 0.01371 19 O 0.00978 -0.06893 -0.38347 20 O -0.04263 -0.01535 -0.03603 21 O 0.03760 -0.01688 -0.04049 22 O 0.03947 0.11875 -0.25635 23 O -0.11072 -0.08390 0.11743 24 O 0.00269 0.01098 0.04601 25 O -0.02364 -0.03058 0.09956 26 O -0.02079 0.00432 0.22707 27 O -0.12880 0.10164 0.08969 28 O 0.02783 0.07948 0.13024 29 O -0.00094 0.03489 -0.33499 30 O 0.00035 0.00674 0.51352 31 O -0.45664 0.00944 -0.65207 32 O 0.45708 0.00996 -0.65221 33 O 0.01249 0.02854 0.05571 34 O 0.03230 0.06904 0.46994 35 O -0.03405 0.00895 -0.03074 36 O 0.03142 0.00873 -0.03443 37 O 0.11433 0.03474 -0.06356 38 O 0.00792 0.02045 -0.00228 39 O 0.04720 -0.07227 0.00310 40 O -0.05500 -0.05858 0.00953 41 O -0.04551 -0.03323 0.03711 42 O -0.03775 -0.11464 0.11075 43 O 0.00009 0.00978 1.43823 44 O -0.00005 -0.00516 1.43228 45 O 0.00124 -0.00162 1.40210 46 Ru 0.00009 -0.00007 1.62385 47 Ru 0.00129 0.00786 -2.41213 48 Ru 0.00300 0.10820 0.23319 49 Ru 0.00127 -0.01002 -0.48767 50 Ru 0.02183 -0.00274 -0.01308 51 Ru 0.01487 0.01963 -0.00405 52 Ru 0.05181 0.10610 0.12119 53 Ru 0.00594 0.01673 0.31127 54 Ru -0.00012 0.00150 1.64525 55 Ru -0.00354 0.04855 -2.38207 56 Ru 0.00457 -0.08705 0.20822 57 Ru -0.00128 0.21103 -0.32304 58 Ru 0.01170 0.03586 -0.12910 59 Ru -0.01408 -0.06492 0.06992 60 Ru 0.05423 -0.09929 0.10934 61 Ru 0.00059 -0.00354 1.63052 62 Ru -0.00103 -0.05765 -2.38589 63 Ru -0.00308 -0.00586 0.14016 64 Ru -0.00248 -0.23852 -0.27472 65 Ru -0.01096 -0.02776 -0.08948 66 Ru -0.00191 0.08136 0.05932 67 Ru -0.07782 -0.22112 -0.19872 68 O -0.09690 0.01161 0.04841 69 O 0.09008 0.07360 0.02164 70 O 0.04956 0.02235 0.10779 71 O -0.02963 -0.10269 -0.02309 72 Ti -0.08734 -0.02179 0.13662 73 Ti -0.07989 0.13828 0.04346 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.196185 -0.006727 20.161708 ( 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 -0.024431 0.008416 23.361506 ( 0.0000, 0.0000, 0.0000) 9 O 3.228682 -0.014303 22.729873 ( 0.0000, 0.0000, 0.0000) 10 O 1.260156 1.544251 21.371045 ( 0.0000, 0.0000, 0.0000) 11 O 5.134926 1.542291 21.357538 ( 0.0000, 0.0000, 0.0000) 12 O 0.033429 0.036076 25.734694 ( 0.0000, 0.0000, 0.0000) 13 O 4.432892 1.585754 24.646256 ( 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 3.197131 3.104741 20.159340 ( 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 -0.028297 3.032903 23.300480 ( 0.0000, 0.0000, 0.0000) 23 O 3.228438 3.144757 22.749768 ( 0.0000, 0.0000, 0.0000) 24 O 1.232497 4.646866 21.419932 ( 0.0000, 0.0000, 0.0000) 25 O 5.169692 4.654176 21.402687 ( 0.0000, 0.0000, 0.0000) 26 O 0.035110 3.045743 25.919356 ( 0.0000, 0.0000, 0.0000) 27 O 4.534788 4.713320 24.762657 ( 0.0000, 0.0000, 0.0000) 28 O 1.886582 4.740265 24.708224 ( 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 3.193119 6.216645 20.168909 ( 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 -0.020394 6.286420 23.429121 ( 0.0000, 0.0000, 0.0000) 38 O 3.219357 6.211786 22.532660 ( 0.0000, 0.0000, 0.0000) 39 O 1.235933 7.764999 21.424993 ( 0.0000, 0.0000, 0.0000) 40 O 5.167115 7.762849 21.405222 ( 0.0000, 0.0000, 0.0000) 41 O 4.473288 7.788684 24.754101 ( 0.0000, 0.0000, 0.0000) 42 O 1.958750 7.771380 24.685340 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001595 -0.013375 21.385337 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200167 1.551010 21.456555 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197049 -0.020301 24.864064 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000115 1.553285 24.644838 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001013 3.085403 21.339833 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203619 4.651747 21.440028 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193569 3.155287 24.830555 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002735 6.207284 21.472929 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202673 7.778678 21.443250 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.019658 7.860870 24.608602 ( 0.0000, 0.0000, 0.0000) 68 O 3.239698 6.239200 26.809509 ( 0.0000, 0.0000, 0.0000) 69 O 3.111647 3.074837 26.517614 ( 0.0000, 0.0000, 0.0000) 70 O 3.109706 0.129485 26.545245 ( 0.0000, 0.0000, 0.0000) 71 O 1.956615 1.587729 24.592224 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.226692 6.186433 25.165764 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.014665 4.300855 24.631040 ( 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 07:29:15 -1.55 +inf -533.865619 3 1 iter: 2 07:30:17 -1.31 -2.07 -626.511483 37 1 iter: 3 07:31:19 -1.74 -1.18 -539.642365 36 1 iter: 4 07:32:20 -1.69 -1.73 -534.404900 3 1 iter: 5 07:33:22 -2.62 -1.99 -533.111122 4 1 iter: 6 07:34:23 -3.29 -2.42 -532.980786 3 1 iter: 7 07:35:25 -3.27 -2.70 -532.881672 3 1 iter: 8 07:36:26 -3.90 -2.86 -532.871934 3 1 iter: 9 07:37:27 -3.91 -3.03 -532.889439 3 1 iter: 10 07:38:28 -3.84 -2.85 -532.851534 3 1 iter: 11 07:39:30 -4.37 -3.26 -532.865390 2 1 iter: 12 07:40:31 -4.49 -3.10 -532.858606 3 1 iter: 13 07:41:33 -4.79 -3.29 -532.857018 3 1 iter: 14 07:42:34 -4.50 -3.29 -532.849859 3 1 iter: 15 07:43:36 -4.81 -3.25 -532.863833 3 1 iter: 16 07:44:37 -4.72 -3.21 -532.851032 3 1 iter: 17 07:45:39 -5.15 -3.66 -532.851100 2 1 iter: 18 07:46:40 -5.49 -3.72 -532.852001 3 1 iter: 19 07:47:42 -5.94 -3.77 -532.851962 3 1 iter: 20 07:48:43 -6.01 -3.95 -532.851360 2 1 iter: 21 07:49:44 -5.73 -3.89 -532.853499 2 1 iter: 22 07:50:46 -6.01 -3.99 -532.852290 2 1 iter: 23 07:51:47 -6.09 -4.20 -532.851754 2 1 iter: 24 07:52:49 -6.19 -4.14 -532.852571 2 1 iter: 25 07:53:50 -6.25 -4.32 -532.852787 2 1 iter: 26 07:54:52 -6.50 -4.10 -532.852118 2 1 iter: 27 07:55:53 -6.89 -4.39 -532.852449 2 1 iter: 28 07:56:55 -6.98 -4.60 -532.852598 2 1 iter: 29 07:57:56 -7.16 -4.55 -532.852119 2 1 iter: 30 07:58:58 -7.43 -4.58 -532.852461 2 1 Converged after 30 iterations. Dipole moment: (-57.455686, -54.779150, -0.488427) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +434.025023 Potential: -594.937337 External: +0.000000 XC: -395.289372 Entropy (-ST): -1.716890 Local: +24.207669 -------------------------- Free energy: -533.710905 Extrapolated: -532.852461 Dipole-layer corrected work functions: 5.684783, 7.166629 eV Fermi level: -6.42571 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.46441 0.39704 0 337 -6.46103 0.39160 0 338 -6.38615 0.26826 0 339 -6.37918 0.25716 1 336 -6.47526 0.41428 1 337 -6.45046 0.37438 1 338 -6.43540 0.34947 1 339 -6.41460 0.31485 No gap Forces in eV/Ang: 0 O 0.00104 -0.01761 -0.30992 1 O -0.00001 -0.01572 0.51909 2 O -0.45495 0.00160 -0.66676 3 O 0.45414 0.00082 -0.66641 4 O 0.00360 0.01361 -0.01539 5 O 0.02168 0.05601 0.07425 6 O -0.00081 -0.00455 -0.06268 7 O 0.00004 -0.00250 -0.06020 8 O 0.12852 0.08891 -0.07213 9 O -0.10173 0.08919 0.10183 10 O -0.10274 0.02702 0.22281 11 O 0.15310 0.01874 0.19305 12 O -0.03285 -0.05557 0.17470 13 O -0.06455 -0.01086 0.06860 14 O 0.00072 -0.00349 -0.36191 15 O 0.00008 0.00434 0.48543 16 O -0.44788 -0.01083 -0.65823 17 O 0.44968 -0.01048 -0.65862 18 O 0.00444 0.03500 0.00347 19 O 0.02335 -0.06032 -0.38481 20 O -0.04403 -0.01089 -0.03255 21 O 0.03925 -0.01367 -0.03709 22 O 0.09015 -0.00576 -0.23772 23 O -0.11973 -0.08876 0.16268 24 O 0.02213 0.02481 0.03691 25 O -0.03222 -0.02352 0.07900 26 O -0.04173 0.00124 0.24237 27 O -0.15773 0.05175 0.02461 28 O 0.02979 0.06915 0.06050 29 O -0.00058 0.03556 -0.33377 30 O 0.00181 0.00599 0.52573 31 O -0.45639 0.00946 -0.65332 32 O 0.45664 0.00977 -0.65310 33 O 0.00344 0.01462 -0.02350 34 O 0.04168 0.06780 0.45835 35 O -0.03403 0.00328 -0.03115 36 O 0.03093 0.00357 -0.03553 37 O 0.11294 -0.01209 -0.07794 38 O -0.01496 0.03430 0.09782 39 O 0.02227 -0.06398 -0.00531 40 O -0.04629 -0.05443 0.03074 41 O -0.14959 -0.05099 0.02541 42 O 0.02168 -0.15774 0.09678 43 O -0.00017 0.00955 1.43916 44 O -0.00034 -0.00476 1.43183 45 O 0.00121 -0.00129 1.40125 46 Ru 0.00058 0.00014 1.62230 47 Ru 0.00169 0.00865 -2.41265 48 Ru -0.00012 0.09212 0.23483 49 Ru -0.00253 -0.00427 -0.49178 50 Ru 0.03127 0.02670 0.02878 51 Ru -0.00324 0.04029 0.06763 52 Ru 0.10028 0.13328 0.12289 53 Ru -0.04903 0.07402 0.25805 54 Ru 0.00037 0.00093 1.64402 55 Ru -0.00322 0.04912 -2.38359 56 Ru 0.00226 -0.08175 0.21080 57 Ru -0.00462 0.20715 -0.33056 58 Ru 0.01487 0.02550 -0.11372 59 Ru -0.02644 -0.04755 0.04943 60 Ru 0.08183 -0.18858 0.04851 61 Ru 0.00080 -0.00355 1.62785 62 Ru -0.00101 -0.05983 -2.38980 63 Ru -0.00738 0.00201 0.18796 64 Ru -0.00413 -0.24064 -0.28279 65 Ru -0.01507 -0.03210 -0.06473 66 Ru -0.00534 0.03216 -0.00958 67 Ru -0.07990 -0.22784 -0.12985 68 O -0.08053 -0.00904 0.06068 69 O 0.11343 0.01712 0.07716 70 O 0.05729 0.05396 0.07239 71 O 0.09472 -0.06839 -0.15547 72 Ti -0.06421 -0.01301 -0.02804 73 Ti -0.04892 0.22512 0.15114 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.196052 -0.008385 20.161474 ( 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 -0.022991 0.004148 23.360436 ( 0.0000, 0.0000, 0.0000) 9 O 3.226896 -0.011241 22.733931 ( 0.0000, 0.0000, 0.0000) 10 O 1.257022 1.545507 21.377465 ( 0.0000, 0.0000, 0.0000) 11 O 5.140726 1.543314 21.360042 ( 0.0000, 0.0000, 0.0000) 12 O 0.030964 0.028284 25.738359 ( 0.0000, 0.0000, 0.0000) 13 O 4.433441 1.585018 24.648113 ( 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 3.197156 3.106291 20.159991 ( 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 -0.029444 3.037618 23.296727 ( 0.0000, 0.0000, 0.0000) 23 O 3.225932 3.143675 22.754824 ( 0.0000, 0.0000, 0.0000) 24 O 1.232823 4.646472 21.423115 ( 0.0000, 0.0000, 0.0000) 25 O 5.169758 4.652994 21.405563 ( 0.0000, 0.0000, 0.0000) 26 O 0.032494 3.042157 25.928251 ( 0.0000, 0.0000, 0.0000) 27 O 4.534194 4.720732 24.770419 ( 0.0000, 0.0000, 0.0000) 28 O 1.881873 4.743944 24.716221 ( 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 3.193142 6.217635 20.172307 ( 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 -0.017902 6.288726 23.425446 ( 0.0000, 0.0000, 0.0000) 38 O 3.220229 6.211911 22.530923 ( 0.0000, 0.0000, 0.0000) 39 O 1.237877 7.762811 21.426022 ( 0.0000, 0.0000, 0.0000) 40 O 5.165952 7.761345 21.404793 ( 0.0000, 0.0000, 0.0000) 41 O 4.472516 7.786262 24.760296 ( 0.0000, 0.0000, 0.0000) 42 O 1.955665 7.768705 24.693022 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000581 -0.015157 21.384900 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201721 1.551134 21.457115 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196265 -0.019269 24.872528 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000351 1.551375 24.652191 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000245 3.086337 21.337371 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204001 4.650103 21.444048 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192788 3.156573 24.836778 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003137 6.206312 21.469545 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203242 7.781037 21.447680 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.016193 7.855119 24.602625 ( 0.0000, 0.0000, 0.0000) 68 O 3.235162 6.241353 26.823624 ( 0.0000, 0.0000, 0.0000) 69 O 3.121696 3.086212 26.525436 ( 0.0000, 0.0000, 0.0000) 70 O 3.118420 0.127389 26.553718 ( 0.0000, 0.0000, 0.0000) 71 O 1.953330 1.584439 24.600158 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.223171 6.184673 25.179408 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010646 4.298265 24.635026 ( 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 08:01:11 -2.17 +inf -533.796200 3 1 iter: 2 08:02:13 -1.41 -2.09 -619.712279 37 1 iter: 3 08:03:14 -1.85 -1.19 -540.866558 36 1 iter: 4 08:04:16 -1.75 -1.69 -533.702915 3 1 iter: 5 08:05:18 -2.68 -2.12 -533.072622 4 1 iter: 6 08:06:20 -3.30 -2.50 -532.962043 3 1 iter: 7 08:07:21 -3.25 -2.81 -532.879536 3 1 iter: 8 08:08:23 -3.89 -2.98 -532.878118 3 1 iter: 9 08:09:25 -4.09 -3.21 -532.901483 3 1 iter: 10 08:10:27 -4.21 -2.93 -532.871603 2 1 iter: 11 08:11:28 -4.58 -3.40 -532.880173 2 1 iter: 12 08:12:30 -4.78 -3.21 -532.877003 3 1 iter: 13 08:13:32 -5.12 -3.32 -532.876238 3 1 iter: 14 08:14:33 -4.96 -3.31 -532.866461 2 1 iter: 15 08:15:35 -5.31 -3.47 -532.874342 3 1 iter: 16 08:16:36 -5.07 -3.43 -532.867343 2 1 iter: 17 08:17:38 -5.49 -3.88 -532.867091 2 1 iter: 18 08:18:39 -5.68 -3.82 -532.867514 2 1 iter: 19 08:19:41 -6.16 -3.89 -532.867598 2 1 iter: 20 08:20:43 -6.45 -4.07 -532.867541 2 1 iter: 21 08:21:44 -5.84 -4.07 -532.871304 2 1 iter: 22 08:22:46 -6.30 -3.74 -532.868435 2 1 iter: 23 08:23:47 -6.54 -4.44 -532.868057 2 1 iter: 24 08:24:49 -6.72 -4.43 -532.868620 2 1 iter: 25 08:25:51 -6.91 -4.50 -532.868451 2 1 iter: 26 08:26:52 -7.18 -4.61 -532.868416 2 1 iter: 27 08:27:54 -7.39 -4.76 -532.868559 2 1 iter: 28 08:28:55 -7.77 -4.76 -532.868533 2 1 Converged after 28 iterations. Dipole moment: (-57.175685, -53.947714, -0.492650) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +432.213855 Potential: -593.487747 External: +0.000000 XC: -394.933103 Entropy (-ST): -1.719390 Local: +24.198157 -------------------------- Free energy: -533.728228 Extrapolated: -532.868533 Dipole-layer corrected work functions: 5.684608, 7.179265 eV Fermi level: -6.43194 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.46847 0.39355 0 337 -6.46485 0.38770 0 338 -6.39319 0.26954 0 339 -6.38641 0.25874 1 336 -6.48096 0.41344 1 337 -6.45704 0.37495 1 338 -6.44134 0.34899 1 339 -6.42244 0.31752 No gap Forces in eV/Ang: 0 O 0.00115 -0.01947 -0.30921 1 O 0.00033 -0.01375 0.52199 2 O -0.45506 0.00169 -0.66600 3 O 0.45436 0.00089 -0.66563 4 O 0.00620 0.04590 0.00952 5 O 0.02747 0.05458 0.07802 6 O -0.00126 -0.00388 -0.05952 7 O 0.00016 -0.00170 -0.05662 8 O 0.12639 0.14080 -0.02917 9 O -0.07811 0.05163 0.09265 10 O -0.03301 0.01193 0.18281 11 O 0.05095 0.00782 0.16318 12 O -0.03450 -0.04758 0.12380 13 O -0.10500 0.00207 0.09589 14 O 0.00067 -0.00235 -0.36152 15 O 0.00029 0.00275 0.48842 16 O -0.44847 -0.01096 -0.65728 17 O 0.45006 -0.01049 -0.65758 18 O 0.00473 0.00926 0.00170 19 O 0.02921 -0.05416 -0.40720 20 O -0.04520 -0.00758 -0.03051 21 O 0.04067 -0.01068 -0.03451 22 O 0.09418 -0.03956 -0.06272 23 O -0.10345 -0.06199 0.15645 24 O 0.03007 0.02626 0.00662 25 O -0.03296 -0.01063 0.03274 26 O -0.07029 0.01243 0.16719 27 O -0.13654 0.05022 0.03872 28 O 0.03613 0.03364 0.08494 29 O -0.00023 0.03617 -0.33319 30 O 0.00233 0.00579 0.53258 31 O -0.45701 0.00949 -0.65245 32 O 0.45720 0.00962 -0.65210 33 O -0.00276 -0.00249 -0.05774 34 O 0.04155 0.06338 0.44387 35 O -0.03492 -0.00027 -0.03185 36 O 0.03170 0.00016 -0.03594 37 O 0.06564 -0.05793 -0.09154 38 O -0.02638 0.03297 0.14946 39 O -0.00368 -0.03761 -0.02140 40 O -0.01742 -0.02521 0.02509 41 O -0.15385 -0.06648 0.01000 42 O 0.07343 -0.13533 0.11419 43 O -0.00017 0.00905 1.44071 44 O -0.00029 -0.00440 1.43303 45 O 0.00129 -0.00132 1.40254 46 Ru 0.00067 0.00012 1.62193 47 Ru 0.00152 0.00841 -2.41101 48 Ru -0.00164 0.08287 0.23168 49 Ru -0.00408 -0.01039 -0.50234 50 Ru 0.03353 0.03270 0.06538 51 Ru -0.01656 0.04562 0.12639 52 Ru 0.07897 0.08188 0.06937 53 Ru -0.06416 0.06402 0.11214 54 Ru 0.00047 0.00068 1.64352 55 Ru -0.00318 0.04922 -2.38316 56 Ru 0.00124 -0.07315 0.21222 57 Ru -0.00513 0.20573 -0.34591 58 Ru 0.01894 0.01050 -0.02465 59 Ru -0.03132 -0.01725 0.03794 60 Ru 0.05291 -0.21645 0.00887 61 Ru 0.00076 -0.00348 1.62783 62 Ru -0.00118 -0.05988 -2.39001 63 Ru -0.00909 0.00459 0.22192 64 Ru -0.00438 -0.23439 -0.29197 65 Ru -0.01012 -0.02903 -0.02868 66 Ru -0.01066 -0.01028 -0.04219 67 Ru -0.04562 -0.13378 -0.01509 68 O -0.09540 -0.01014 0.01505 69 O 0.07404 -0.00594 0.05062 70 O 0.06363 0.05810 0.07997 71 O 0.15331 -0.03008 -0.08220 72 Ti -0.08469 0.03100 -0.05644 73 Ti -0.00882 0.16541 0.17163 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.195892 -0.009944 20.161906 ( 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 -0.018207 -0.000407 23.359224 ( 0.0000, 0.0000, 0.0000) 9 O 3.222963 -0.005527 22.742040 ( 0.0000, 0.0000, 0.0000) 10 O 1.252754 1.547540 21.389953 ( 0.0000, 0.0000, 0.0000) 11 O 5.149266 1.544932 21.366017 ( 0.0000, 0.0000, 0.0000) 12 O 0.027350 0.013580 25.745536 ( 0.0000, 0.0000, 0.0000) 13 O 4.432273 1.583749 24.652523 ( 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 3.197205 3.108544 20.161263 ( 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 -0.029353 3.044544 23.294483 ( 0.0000, 0.0000, 0.0000) 23 O 3.220341 3.140940 22.765145 ( 0.0000, 0.0000, 0.0000) 24 O 1.234036 4.646271 21.428088 ( 0.0000, 0.0000, 0.0000) 25 O 5.169242 4.651068 21.410209 ( 0.0000, 0.0000, 0.0000) 26 O 0.027545 3.036538 25.942139 ( 0.0000, 0.0000, 0.0000) 27 O 4.531545 4.733554 24.783076 ( 0.0000, 0.0000, 0.0000) 28 O 1.874945 4.749312 24.730930 ( 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 3.193101 6.218942 20.176731 ( 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 -0.013578 6.290073 23.416587 ( 0.0000, 0.0000, 0.0000) 38 O 3.220923 6.212495 22.533029 ( 0.0000, 0.0000, 0.0000) 39 O 1.240674 7.759327 21.427153 ( 0.0000, 0.0000, 0.0000) 40 O 5.164147 7.759393 21.404495 ( 0.0000, 0.0000, 0.0000) 41 O 4.468741 7.780735 24.769330 ( 0.0000, 0.0000, 0.0000) 42 O 1.952794 7.762831 24.707638 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001712 -0.017495 21.386274 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203778 1.552038 21.460764 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195812 -0.017352 24.886049 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001980 1.548415 24.663790 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001452 3.087848 21.336031 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204028 4.648057 21.451491 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191727 3.155191 24.846270 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003738 6.204495 21.463415 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203848 7.783709 21.454448 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.010443 7.844397 24.595851 ( 0.0000, 0.0000, 0.0000) 68 O 3.226008 6.244719 26.845110 ( 0.0000, 0.0000, 0.0000) 69 O 3.137385 3.103288 26.538142 ( 0.0000, 0.0000, 0.0000) 70 O 3.132542 0.126170 26.568236 ( 0.0000, 0.0000, 0.0000) 71 O 1.951102 1.579364 24.616091 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.215149 6.183551 25.199143 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004532 4.298957 24.646330 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:31:10 -1.75 +inf -535.965590 4 1 iter: 2 08:32:12 -0.58 -1.84 -787.980634 37 1 iter: 3 08:33:14 -1.21 -0.96 -547.679740 36 1 iter: 4 08:34:15 -1.26 -1.56 -535.161200 3 1 iter: 5 08:35:17 -1.98 -1.91 -533.330433 4 1 iter: 6 08:36:19 -2.50 -2.30 -533.120951 4 1 iter: 7 08:37:20 -2.54 -2.55 -532.948259 3 1 iter: 8 08:38:22 -3.09 -2.72 -532.918831 3 1 iter: 9 08:39:23 -3.31 -2.86 -532.975695 3 1 iter: 10 08:40:25 -3.46 -2.68 -532.904490 3 1 iter: 11 08:41:26 -3.65 -3.04 -532.916517 3 1 iter: 12 08:42:28 -3.91 -2.93 -532.911375 2 1 iter: 13 08:43:29 -4.23 -2.99 -532.909168 3 1 iter: 14 08:44:31 -4.33 -2.98 -532.885220 2 1 iter: 15 08:45:32 -4.62 -3.20 -532.898623 2 1 iter: 16 08:46:34 -4.67 -3.18 -532.889459 3 1 iter: 17 08:47:35 -4.67 -3.48 -532.883617 3 1 iter: 18 08:48:37 -4.85 -3.52 -532.884054 2 1 iter: 19 08:49:38 -5.25 -3.64 -532.884233 2 1 iter: 20 08:50:40 -5.69 -3.80 -532.884405 2 1 iter: 21 08:51:41 -5.60 -3.87 -532.885309 2 1 iter: 22 08:52:43 -6.09 -4.14 -532.884503 2 1 iter: 23 08:53:45 -5.69 -3.98 -532.886749 2 1 iter: 24 08:54:46 -5.89 -4.01 -532.885371 2 1 iter: 25 08:55:47 -6.37 -4.36 -532.886321 2 1 iter: 26 08:56:49 -6.59 -4.21 -532.886174 1 1 iter: 27 08:57:50 -6.76 -4.33 -532.886164 2 1 iter: 28 08:58:52 -6.70 -4.31 -532.885930 2 1 iter: 29 08:59:54 -7.23 -4.54 -532.885634 2 1 iter: 30 09:00:55 -7.53 -4.89 -532.885664 2 1 Converged after 30 iterations. Dipole moment: (-56.991942, -52.820571, -0.500826) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.282514 Potential: -590.296578 External: +0.000000 XC: -394.192219 Entropy (-ST): -1.722201 Local: +24.181720 -------------------------- Free energy: -533.746765 Extrapolated: -532.885664 Dipole-layer corrected work functions: 5.684893, 7.204357 eV Fermi level: -6.44463 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47853 0.38931 0 337 -6.47514 0.38380 0 338 -6.40483 0.26787 0 339 -6.40014 0.26039 1 336 -6.49359 0.41336 1 337 -6.46933 0.37430 1 338 -6.45328 0.34775 1 339 -6.43687 0.32042 No gap Forces in eV/Ang: 0 O 0.00132 -0.02104 -0.30703 1 O 0.00068 -0.01139 0.52794 2 O -0.45500 0.00171 -0.66618 3 O 0.45451 0.00095 -0.66583 4 O 0.00933 0.08661 0.04783 5 O 0.03545 0.05827 0.10253 6 O -0.00163 -0.00305 -0.05535 7 O 0.00000 -0.00074 -0.05239 8 O 0.10456 0.17539 0.06779 9 O -0.03190 -0.01811 0.01913 10 O 0.07358 -0.05376 0.05409 11 O -0.06089 0.00315 0.11359 12 O -0.00900 0.07924 -0.03405 13 O -0.10725 0.01718 0.11868 14 O 0.00067 -0.00109 -0.36022 15 O 0.00044 0.00005 0.49545 16 O -0.44893 -0.01114 -0.65750 17 O 0.45017 -0.01051 -0.65767 18 O 0.00474 -0.03177 0.00539 19 O 0.03817 -0.04918 -0.40369 20 O -0.04555 -0.00357 -0.02949 21 O 0.04161 -0.00723 -0.03273 22 O 0.09277 -0.04034 0.21580 23 O -0.08112 -0.00600 0.12523 24 O 0.02911 0.02973 -0.04739 25 O -0.02800 0.00484 -0.04169 26 O -0.05192 0.07384 0.03143 27 O -0.05214 -0.08441 -0.00145 28 O 0.02665 -0.04124 0.15674 29 O 0.00037 0.03724 -0.33171 30 O 0.00301 0.00559 0.54359 31 O -0.45756 0.00958 -0.65268 32 O 0.45763 0.00944 -0.65216 33 O 0.00386 -0.02624 -0.06323 34 O 0.03924 0.05848 0.41660 35 O -0.03577 -0.00405 -0.03308 36 O 0.03260 -0.00329 -0.03693 37 O 0.00047 -0.09956 -0.08493 38 O -0.02832 0.03323 0.15501 39 O -0.03718 0.00904 -0.05079 40 O 0.03111 0.01876 0.01899 41 O -0.11238 -0.04398 -0.04258 42 O 0.03970 -0.06102 0.12034 43 O -0.00009 0.00842 1.43867 44 O -0.00017 -0.00434 1.43106 45 O 0.00141 -0.00137 1.40079 46 Ru 0.00086 0.00017 1.62325 47 Ru 0.00109 0.00769 -2.41144 48 Ru -0.00303 0.07306 0.24017 49 Ru -0.00741 -0.01981 -0.50983 50 Ru 0.01987 0.03149 0.08758 51 Ru -0.02619 0.04360 0.17317 52 Ru 0.03114 -0.04293 0.05539 53 Ru -0.05148 0.02327 -0.03656 54 Ru 0.00067 0.00015 1.64497 55 Ru -0.00309 0.04909 -2.38548 56 Ru 0.00079 -0.05984 0.22475 57 Ru -0.00624 0.19858 -0.36761 58 Ru 0.01054 -0.00649 0.09227 59 Ru -0.02509 0.02425 0.01356 60 Ru 0.00817 -0.17851 0.03434 61 Ru 0.00073 -0.00340 1.62976 62 Ru -0.00144 -0.05905 -2.39250 63 Ru -0.01106 0.00749 0.26746 64 Ru -0.00515 -0.22139 -0.30454 65 Ru -0.00685 -0.01903 0.02791 66 Ru -0.01196 -0.05656 -0.07627 67 Ru 0.00848 0.01840 0.11466 68 O -0.07009 0.01327 -0.03370 69 O 0.04341 -0.05797 -0.03886 70 O 0.04687 0.03963 0.03750 71 O 0.20187 0.05025 -0.02418 72 Ti -0.08666 0.08969 0.01241 73 Ti 0.02893 -0.00726 0.14616 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.195998 -0.008806 20.162758 ( 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 -0.014060 0.001901 23.359887 ( 0.0000, 0.0000, 0.0000) 9 O 3.220660 -0.003757 22.744177 ( 0.0000, 0.0000, 0.0000) 10 O 1.252314 1.547408 21.394867 ( 0.0000, 0.0000, 0.0000) 11 O 5.151105 1.545653 21.370855 ( 0.0000, 0.0000, 0.0000) 12 O 0.026960 0.010936 25.747652 ( 0.0000, 0.0000, 0.0000) 13 O 4.430680 1.583340 24.655316 ( 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 3.197274 3.108758 20.161757 ( 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 -0.026586 3.046369 23.296974 ( 0.0000, 0.0000, 0.0000) 23 O 3.216738 3.139174 22.769739 ( 0.0000, 0.0000, 0.0000) 24 O 1.234854 4.646997 21.428458 ( 0.0000, 0.0000, 0.0000) 25 O 5.168278 4.650573 21.411233 ( 0.0000, 0.0000, 0.0000) 26 O 0.026196 3.037445 25.945837 ( 0.0000, 0.0000, 0.0000) 27 O 4.529163 4.734271 24.784350 ( 0.0000, 0.0000, 0.0000) 28 O 1.874512 4.749471 24.736144 ( 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 3.193305 6.218885 20.176863 ( 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 -0.011804 6.287996 23.412639 ( 0.0000, 0.0000, 0.0000) 38 O 3.220315 6.213394 22.537268 ( 0.0000, 0.0000, 0.0000) 39 O 1.240786 7.758413 21.426326 ( 0.0000, 0.0000, 0.0000) 40 O 5.163804 7.759149 21.405111 ( 0.0000, 0.0000, 0.0000) 41 O 4.465758 7.778940 24.769386 ( 0.0000, 0.0000, 0.0000) 42 O 1.952821 7.759747 24.712716 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002676 -0.017421 21.388523 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203615 1.553154 21.464499 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196710 -0.017144 24.889592 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002626 1.548628 24.667827 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002040 3.088390 21.337367 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203318 4.647972 21.453827 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192152 3.151041 24.848708 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003560 6.203734 21.461563 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203576 7.783467 21.454858 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.009179 7.841295 24.596009 ( 0.0000, 0.0000, 0.0000) 68 O 3.222698 6.245426 26.846810 ( 0.0000, 0.0000, 0.0000) 69 O 3.140329 3.104021 26.539717 ( 0.0000, 0.0000, 0.0000) 70 O 3.134808 0.128067 26.571167 ( 0.0000, 0.0000, 0.0000) 71 O 1.954308 1.578432 24.617749 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.211585 6.184798 25.200745 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003715 4.302603 24.651811 ( 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 09:03:09 -2.78 +inf -533.023706 3 1 iter: 2 09:04:11 -2.22 -2.48 -548.393955 3 1 iter: 3 09:05:13 -2.38 -1.54 -532.930392 3 1 iter: 4 09:06:15 -3.23 -2.92 -532.911098 2 1 iter: 5 09:07:16 -3.71 -3.18 -532.897898 2 1 iter: 6 09:08:18 -4.18 -3.52 -532.896760 3 1 iter: 7 09:09:19 -4.68 -3.52 -532.895841 3 1 iter: 8 09:10:21 -5.09 -3.61 -532.907227 2 1 iter: 9 09:11:22 -5.17 -3.26 -532.896591 2 1 iter: 10 09:12:24 -5.47 -3.80 -532.896402 2 1 iter: 11 09:13:25 -5.66 -3.85 -532.895788 2 1 iter: 12 09:14:26 -5.70 -4.02 -532.895177 2 1 iter: 13 09:15:28 -6.08 -4.24 -532.895305 2 1 iter: 14 09:16:29 -6.51 -4.35 -532.895266 2 1 iter: 15 09:17:31 -6.70 -4.35 -532.894991 2 1 iter: 16 09:18:32 -6.89 -4.37 -532.896288 2 1 iter: 17 09:19:34 -6.99 -4.15 -532.895325 2 1 iter: 18 09:20:35 -7.23 -4.56 -532.895268 2 1 iter: 19 09:21:37 -7.37 -4.61 -532.895443 2 1 iter: 20 09:22:38 -7.65 -4.65 -532.895221 2 1 Converged after 20 iterations. Dipole moment: (-57.375094, -53.116766, -0.500786) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.095076 Potential: -589.324345 External: +0.000000 XC: -393.979138 Entropy (-ST): -1.721610 Local: +24.173990 -------------------------- Free energy: -533.756026 Extrapolated: -532.895221 Dipole-layer corrected work functions: 5.685168, 7.204509 eV Fermi level: -6.44484 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47994 0.39123 0 337 -6.47617 0.38513 0 338 -6.40352 0.26544 0 339 -6.39974 0.25942 1 336 -6.49398 0.41362 1 337 -6.46911 0.37359 1 338 -6.45322 0.34729 1 339 -6.43701 0.32029 No gap Forces in eV/Ang: 0 O 0.00139 -0.02018 -0.30722 1 O 0.00065 -0.01227 0.52762 2 O -0.45576 0.00180 -0.66545 3 O 0.45535 0.00111 -0.66511 4 O 0.00897 0.08428 0.05319 5 O 0.03524 0.06349 0.12886 6 O -0.00177 -0.00292 -0.05701 7 O -0.00014 -0.00080 -0.05404 8 O 0.06926 0.11267 0.10386 9 O -0.02159 -0.04378 0.00093 10 O 0.08919 -0.05471 0.01911 11 O -0.09190 0.00523 0.09790 12 O -0.01706 0.08882 -0.07729 13 O -0.04635 0.00092 0.10483 14 O 0.00069 -0.00148 -0.36120 15 O 0.00039 -0.00020 0.49671 16 O -0.44982 -0.01107 -0.65710 17 O 0.45093 -0.01046 -0.65722 18 O 0.00291 -0.03861 0.01244 19 O 0.03948 -0.05234 -0.37458 20 O -0.04529 -0.00362 -0.03155 21 O 0.04151 -0.00709 -0.03415 22 O 0.08283 -0.01740 0.27529 23 O -0.05690 0.03938 0.08382 24 O 0.01964 0.01591 -0.05856 25 O -0.02260 0.00246 -0.05230 26 O -0.04555 0.07533 0.00296 27 O -0.00979 -0.09233 -0.00684 28 O -0.00381 -0.06418 0.11934 29 O 0.00057 0.03723 -0.33249 30 O 0.00293 0.00581 0.54334 31 O -0.45841 0.00935 -0.65210 32 O 0.45847 0.00920 -0.65156 33 O 0.00555 -0.03085 -0.03484 34 O 0.03612 0.05684 0.40814 35 O -0.03700 -0.00321 -0.03354 36 O 0.03408 -0.00243 -0.03686 37 O -0.00779 -0.06598 -0.03884 38 O -0.01818 0.02636 0.07163 39 O -0.03496 0.02105 -0.05139 40 O 0.03848 0.03128 0.01514 41 O -0.06016 -0.01718 -0.04796 42 O -0.00613 0.00479 0.09834 43 O -0.00000 0.00811 1.43620 44 O -0.00007 -0.00421 1.42948 45 O 0.00143 -0.00180 1.39896 46 Ru 0.00083 -0.00002 1.62403 47 Ru 0.00082 0.00704 -2.41400 48 Ru -0.00290 0.07775 0.25358 49 Ru -0.00800 -0.02341 -0.50547 50 Ru 0.00676 0.02090 0.06608 51 Ru -0.01829 0.03658 0.14009 52 Ru -0.00242 -0.10602 0.02047 53 Ru -0.00482 0.01997 -0.05730 54 Ru 0.00064 0.00040 1.64613 55 Ru -0.00311 0.04941 -2.38877 56 Ru 0.00140 -0.05681 0.23653 57 Ru -0.00613 0.19562 -0.37128 58 Ru 0.00584 -0.00490 0.11312 59 Ru -0.01362 0.02735 0.01821 60 Ru -0.00717 -0.09075 0.01054 61 Ru 0.00071 -0.00364 1.63084 62 Ru -0.00150 -0.05834 -2.39433 63 Ru -0.01080 0.00463 0.26999 64 Ru -0.00542 -0.21656 -0.30659 65 Ru -0.00744 -0.00904 0.03674 66 Ru -0.00816 -0.05087 -0.05428 67 Ru 0.01596 0.07605 0.09634 68 O -0.05962 0.02075 -0.02003 69 O 0.03520 -0.05886 0.00835 70 O 0.04168 0.02049 0.06379 71 O 0.11440 0.04398 -0.00841 72 Ti -0.05720 0.05196 0.02650 73 Ti 0.02609 -0.07507 0.08988 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.196344 -0.005364 20.165236 ( 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 -0.007533 0.007100 23.363184 ( 0.0000, 0.0000, 0.0000) 9 O 3.217257 -0.002568 22.747760 ( 0.0000, 0.0000, 0.0000) 10 O 1.254016 1.545826 21.401775 ( 0.0000, 0.0000, 0.0000) 11 O 5.151367 1.546565 21.379054 ( 0.0000, 0.0000, 0.0000) 12 O 0.025747 0.009482 25.748453 ( 0.0000, 0.0000, 0.0000) 13 O 4.427138 1.582889 24.661662 ( 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 3.197438 3.108094 20.162789 ( 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 -0.021437 3.047105 23.306236 ( 0.0000, 0.0000, 0.0000) 23 O 3.210951 3.138411 22.778280 ( 0.0000, 0.0000, 0.0000) 24 O 1.236449 4.648070 21.427822 ( 0.0000, 0.0000, 0.0000) 25 O 5.166609 4.649895 21.411291 ( 0.0000, 0.0000, 0.0000) 26 O 0.023066 3.039087 25.951181 ( 0.0000, 0.0000, 0.0000) 27 O 4.525739 4.734152 24.787061 ( 0.0000, 0.0000, 0.0000) 28 O 1.873418 4.748661 24.746505 ( 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 3.193654 6.218066 20.176248 ( 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 -0.009655 6.284377 23.406318 ( 0.0000, 0.0000, 0.0000) 38 O 3.219321 6.215109 22.544366 ( 0.0000, 0.0000, 0.0000) 39 O 1.240274 7.757778 21.424284 ( 0.0000, 0.0000, 0.0000) 40 O 5.164390 7.759551 21.406144 ( 0.0000, 0.0000, 0.0000) 41 O 4.459844 7.775676 24.769258 ( 0.0000, 0.0000, 0.0000) 42 O 1.952596 7.756123 24.722368 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004124 -0.016655 21.392674 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203230 1.555466 21.472670 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197940 -0.019390 24.895540 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004044 1.548895 24.672076 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003027 3.088857 21.341740 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202295 4.648347 21.457453 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192552 3.143887 24.852482 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003236 6.202568 21.460286 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203231 7.782022 21.454436 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.007408 7.837749 24.598283 ( 0.0000, 0.0000, 0.0000) 68 O 3.216641 6.247212 26.851513 ( 0.0000, 0.0000, 0.0000) 69 O 3.146591 3.105414 26.543584 ( 0.0000, 0.0000, 0.0000) 70 O 3.140202 0.130430 26.577892 ( 0.0000, 0.0000, 0.0000) 71 O 1.960661 1.578490 24.622147 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.205435 6.187390 25.205777 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002626 4.305621 24.662738 ( 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 09:24:53 -2.32 +inf -532.919197 3 1 iter: 2 09:25:55 -3.00 -2.97 -533.344493 3 1 iter: 3 09:26:56 -3.45 -2.34 -533.003486 3 1 iter: 4 09:27:58 -3.96 -2.53 -532.911390 3 1 iter: 5 09:29:00 -4.70 -3.16 -532.909239 3 1 iter: 6 09:30:01 -4.74 -3.18 -532.913956 2 1 iter: 7 09:31:03 -4.82 -3.38 -532.914158 2 1 iter: 8 09:32:05 -5.05 -3.41 -532.913703 2 1 iter: 9 09:33:07 -5.25 -3.48 -532.908441 2 1 iter: 10 09:34:08 -5.40 -3.76 -532.910400 2 1 iter: 11 09:35:10 -5.52 -3.90 -532.908461 3 1 iter: 12 09:36:12 -5.91 -3.94 -532.909442 3 1 iter: 13 09:37:13 -6.26 -4.01 -532.909277 2 1 iter: 14 09:38:15 -6.56 -4.17 -532.910856 2 1 iter: 15 09:39:16 -6.75 -3.95 -532.909331 2 1 iter: 16 09:40:18 -6.85 -4.23 -532.909478 2 1 iter: 17 09:41:19 -6.81 -4.34 -532.909462 2 1 iter: 18 09:42:21 -7.05 -4.47 -532.909677 2 1 iter: 19 09:43:23 -7.19 -4.44 -532.909251 2 1 iter: 20 09:44:24 -7.13 -4.41 -532.910452 2 1 iter: 21 09:45:26 -7.41 -4.20 -532.909788 2 1 Converged after 21 iterations. Dipole moment: (-57.895211, -53.783307, -0.501967) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +425.383492 Potential: -587.917776 External: +0.000000 XC: -393.678568 Entropy (-ST): -1.718580 Local: +24.162354 -------------------------- Free energy: -533.769078 Extrapolated: -532.909788 Dipole-layer corrected work functions: 5.684537, 7.207462 eV Fermi level: -6.44600 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48278 0.39395 0 337 -6.47930 0.38832 0 338 -6.40309 0.26289 0 339 -6.39775 0.25444 1 336 -6.49592 0.41484 1 337 -6.46880 0.37116 1 338 -6.45473 0.34788 1 339 -6.43630 0.31718 No gap Forces in eV/Ang: 0 O 0.00148 -0.01735 -0.30647 1 O 0.00055 -0.01507 0.52937 2 O -0.45508 0.00168 -0.66498 3 O 0.45476 0.00110 -0.66467 4 O 0.00663 0.05078 0.04551 5 O 0.03305 0.07217 0.17358 6 O -0.00107 -0.00331 -0.06139 7 O -0.00093 -0.00163 -0.05858 8 O -0.01215 0.00026 0.07069 9 O -0.02716 -0.06158 0.00166 10 O 0.05972 -0.02222 -0.00067 11 O -0.08020 -0.00049 0.09113 12 O -0.03135 0.05904 -0.07873 13 O 0.05551 -0.04064 0.06252 14 O 0.00069 -0.00316 -0.36156 15 O 0.00026 -0.00030 0.50125 16 O -0.44909 -0.01078 -0.65712 17 O 0.44997 -0.01024 -0.65716 18 O -0.00097 -0.02752 0.02240 19 O 0.04013 -0.06203 -0.29797 20 O -0.04350 -0.00508 -0.03402 21 O 0.03993 -0.00813 -0.03562 22 O 0.05650 -0.01328 0.20503 23 O -0.02336 0.08694 0.00816 24 O -0.00380 -0.00924 -0.05701 25 O -0.00366 -0.00336 -0.03861 26 O -0.04210 0.02782 0.02328 27 O 0.02596 -0.07797 -0.01226 28 O -0.03631 -0.08727 0.05181 29 O 0.00080 0.03647 -0.33331 30 O 0.00282 0.00682 0.54400 31 O -0.45751 0.00910 -0.65168 32 O 0.45753 0.00896 -0.65114 33 O 0.00642 -0.02764 0.01764 34 O 0.03173 0.05605 0.40371 35 O -0.03891 -0.00024 -0.03119 36 O 0.03650 0.00069 -0.03355 37 O -0.00408 0.02243 0.07734 38 O -0.02630 0.00751 -0.04024 39 O -0.02250 0.02730 -0.03782 40 O 0.02631 0.03334 0.01234 41 O 0.03663 0.01371 -0.05356 42 O -0.07111 0.08671 0.03211 43 O 0.00011 0.00775 1.43820 44 O 0.00005 -0.00452 1.43365 45 O 0.00139 -0.00224 1.40194 46 Ru 0.00077 -0.00047 1.62325 47 Ru 0.00055 0.00555 -2.40974 48 Ru -0.00258 0.09302 0.28763 49 Ru -0.00875 -0.02588 -0.48962 50 Ru -0.00604 0.01757 0.03206 51 Ru -0.01234 0.01658 0.07064 52 Ru -0.04681 -0.12721 0.04716 53 Ru 0.06751 0.02761 -0.02017 54 Ru 0.00060 0.00071 1.64638 55 Ru -0.00303 0.05037 -2.38528 56 Ru 0.00263 -0.05595 0.26449 57 Ru -0.00604 0.19047 -0.36528 58 Ru 0.00052 -0.01005 0.11223 59 Ru -0.00089 0.01109 0.01794 60 Ru -0.01884 0.04238 0.06807 61 Ru 0.00071 -0.00386 1.63019 62 Ru -0.00146 -0.05701 -2.38769 63 Ru -0.01066 -0.00245 0.27087 64 Ru -0.00570 -0.21098 -0.30210 65 Ru -0.00263 0.00692 0.02737 66 Ru -0.00308 -0.00964 -0.00661 67 Ru 0.01273 0.10669 0.04941 68 O -0.05192 0.02738 0.02742 69 O 0.04154 -0.05255 0.02611 70 O 0.04514 -0.00383 0.02551 71 O -0.02991 -0.00081 -0.01379 72 Ti -0.00355 -0.03482 0.02917 73 Ti 0.01816 -0.08276 0.01918 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.196654 -0.002805 20.167506 ( 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 -0.004948 0.009366 23.365866 ( 0.0000, 0.0000, 0.0000) 9 O 3.215159 -0.002988 22.751188 ( 0.0000, 0.0000, 0.0000) 10 O 1.256038 1.544461 21.406171 ( 0.0000, 0.0000, 0.0000) 11 O 5.150603 1.546863 21.384481 ( 0.0000, 0.0000, 0.0000) 12 O 0.023522 0.008903 25.747572 ( 0.0000, 0.0000, 0.0000) 13 O 4.425089 1.582230 24.667116 ( 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 3.197552 3.107336 20.163811 ( 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 -0.018771 3.046164 23.314006 ( 0.0000, 0.0000, 0.0000) 23 O 3.207532 3.140215 22.784661 ( 0.0000, 0.0000, 0.0000) 24 O 1.237394 4.648180 21.427151 ( 0.0000, 0.0000, 0.0000) 25 O 5.165948 4.649334 21.410636 ( 0.0000, 0.0000, 0.0000) 26 O 0.019333 3.038238 25.956691 ( 0.0000, 0.0000, 0.0000) 27 O 4.524338 4.735237 24.791652 ( 0.0000, 0.0000, 0.0000) 28 O 1.870957 4.747986 24.756030 ( 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 3.193817 6.217213 20.176406 ( 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 -0.008645 6.283881 23.403552 ( 0.0000, 0.0000, 0.0000) 38 O 3.218621 6.216071 22.547212 ( 0.0000, 0.0000, 0.0000) 39 O 1.239881 7.757722 21.422939 ( 0.0000, 0.0000, 0.0000) 40 O 5.165372 7.760099 21.406559 ( 0.0000, 0.0000, 0.0000) 41 O 4.456419 7.772940 24.770787 ( 0.0000, 0.0000, 0.0000) 42 O 1.951022 7.755403 24.730450 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005053 -0.015957 21.395149 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203251 1.557004 21.478981 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197671 -0.022539 24.902510 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004869 1.548572 24.674254 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003797 3.088707 21.345616 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202024 4.648341 21.460156 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192087 3.140901 24.857742 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003294 6.201849 21.460373 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203322 7.781393 21.454656 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.005755 7.836064 24.599767 ( 0.0000, 0.0000, 0.0000) 68 O 3.211281 6.249487 26.860816 ( 0.0000, 0.0000, 0.0000) 69 O 3.154680 3.109902 26.548508 ( 0.0000, 0.0000, 0.0000) 70 O 3.147826 0.130005 26.584758 ( 0.0000, 0.0000, 0.0000) 71 O 1.963422 1.578645 24.628302 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.201212 6.188038 25.214969 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001256 4.303418 24.671190 ( 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 09:47:40 -2.43 +inf -533.341508 3 1 iter: 2 09:48:42 -1.70 -2.22 -580.311539 33 1 iter: 3 09:49:43 -2.12 -1.30 -536.632492 4 1 iter: 4 09:50:45 -2.20 -1.87 -532.975258 4 1 iter: 5 09:51:49 -3.01 -2.92 -532.964036 3 1 iter: 6 09:52:53 -3.55 -2.87 -532.934619 3 1 iter: 7 09:53:55 -3.70 -3.24 -532.917598 3 1 iter: 8 09:54:56 -4.49 -3.01 -532.940591 3 1 iter: 9 09:55:58 -4.57 -3.09 -532.929291 3 1 iter: 10 09:56:59 -4.62 -3.27 -532.925548 2 1 iter: 11 09:58:01 -4.96 -3.36 -532.922111 3 1 iter: 12 09:59:02 -5.23 -3.47 -532.919388 3 1 iter: 13 10:00:04 -5.54 -3.71 -532.919596 3 1 iter: 14 10:01:06 -5.52 -3.71 -532.918266 2 1 iter: 15 10:02:07 -5.58 -3.91 -532.917897 2 1 iter: 16 10:03:09 -5.70 -4.06 -532.917791 2 1 iter: 17 10:04:11 -5.86 -4.23 -532.915903 2 1 iter: 18 10:05:13 -6.32 -3.90 -532.918210 2 1 iter: 19 10:06:14 -6.46 -4.04 -532.916848 2 1 iter: 20 10:07:16 -6.71 -4.20 -532.916813 2 1 iter: 21 10:08:18 -6.54 -4.32 -532.916862 2 1 iter: 22 10:09:19 -6.62 -4.37 -532.917198 2 1 iter: 23 10:10:21 -6.83 -4.65 -532.917216 2 1 iter: 24 10:11:23 -7.33 -4.72 -532.917416 2 1 iter: 25 10:12:24 -7.45 -4.81 -532.917586 2 1 Converged after 25 iterations. Dipole moment: (-57.886080, -53.945317, -0.501493) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.397468 Potential: -587.121714 External: +0.000000 XC: -393.490278 Entropy (-ST): -1.717504 Local: +24.155690 -------------------------- Free energy: -533.776338 Extrapolated: -532.917586 Dipole-layer corrected work functions: 5.684584, 7.206070 eV Fermi level: -6.44533 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48244 0.39449 0 337 -6.47912 0.38913 0 338 -6.40255 0.26311 0 339 -6.39553 0.25202 1 336 -6.49559 0.41538 1 337 -6.46724 0.36970 1 338 -6.45404 0.34784 1 339 -6.43401 0.31449 No gap Forces in eV/Ang: 0 O 0.00148 -0.01582 -0.30669 1 O 0.00052 -0.01649 0.53315 2 O -0.45535 0.00175 -0.66501 3 O 0.45505 0.00119 -0.66473 4 O 0.00841 0.02880 0.03799 5 O 0.03133 0.08196 0.19422 6 O -0.00074 -0.00389 -0.06177 7 O -0.00113 -0.00220 -0.05918 8 O -0.02763 -0.02022 0.04587 9 O -0.04827 -0.05325 0.03030 10 O 0.03259 0.00353 0.00157 11 O -0.05527 -0.00664 0.09417 12 O -0.04020 0.03487 -0.05013 13 O 0.08321 -0.04900 0.05432 14 O 0.00074 -0.00366 -0.36253 15 O 0.00014 -0.00036 0.50627 16 O -0.44917 -0.01080 -0.65739 17 O 0.44990 -0.01027 -0.65742 18 O -0.00155 -0.02051 0.02868 19 O 0.04120 -0.07280 -0.24440 20 O -0.04275 -0.00595 -0.03474 21 O 0.03938 -0.00907 -0.03592 22 O 0.03762 -0.01452 0.11586 23 O -0.01378 0.09282 0.00689 24 O -0.01424 -0.01626 -0.04350 25 O 0.00873 -0.00698 -0.00873 26 O -0.03740 -0.00458 0.05298 27 O 0.02736 -0.05649 -0.01649 28 O -0.03775 -0.09001 0.06188 29 O 0.00095 0.03549 -0.33316 30 O 0.00291 0.00718 0.54564 31 O -0.45755 0.00902 -0.65178 32 O 0.45753 0.00888 -0.65124 33 O 0.01043 -0.01585 0.03788 34 O 0.02942 0.05489 0.40442 35 O -0.04067 0.00154 -0.02706 36 O 0.03879 0.00273 -0.02935 37 O -0.00544 0.05094 0.10752 38 O -0.03788 0.00236 -0.04942 39 O -0.01619 0.02842 -0.02793 40 O 0.01181 0.02909 0.02003 41 O 0.05759 0.02220 -0.05642 42 O -0.06763 0.09216 0.02231 43 O 0.00012 0.00809 1.43763 44 O 0.00004 -0.00500 1.43428 45 O 0.00130 -0.00276 1.40162 46 Ru 0.00077 -0.00017 1.62284 47 Ru 0.00052 0.00487 -2.41002 48 Ru -0.00216 0.10503 0.31191 49 Ru -0.00957 -0.02464 -0.47622 50 Ru -0.01593 0.01093 0.00451 51 Ru -0.00690 -0.00261 0.00819 52 Ru -0.04954 -0.09549 0.01775 53 Ru 0.08360 0.02650 0.01230 54 Ru 0.00065 0.00061 1.64661 55 Ru -0.00282 0.05078 -2.38550 56 Ru 0.00293 -0.05829 0.28517 57 Ru -0.00645 0.18594 -0.35784 58 Ru -0.00815 -0.01169 0.07334 59 Ru 0.00641 -0.00243 0.00016 60 Ru -0.01267 0.08507 0.05423 61 Ru 0.00073 -0.00428 1.62925 62 Ru -0.00132 -0.05630 -2.38558 63 Ru -0.01073 -0.00668 0.27545 64 Ru -0.00621 -0.20872 -0.29746 65 Ru 0.00007 0.01935 0.01909 66 Ru 0.00165 0.01595 0.01414 67 Ru 0.00180 0.10906 0.02469 68 O -0.05588 0.01550 0.02179 69 O 0.04072 -0.03561 0.05103 70 O 0.05284 -0.00472 0.01786 71 O -0.05227 -0.01946 0.01418 72 Ti 0.02924 -0.06275 0.04253 73 Ti 0.00326 -0.03929 0.01324 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.197431 0.002364 20.173516 ( 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 -0.000148 0.011435 23.372161 ( 0.0000, 0.0000, 0.0000) 9 O 3.209529 -0.003497 22.763463 ( 0.0000, 0.0000, 0.0000) 10 O 1.260581 1.541704 21.418575 ( 0.0000, 0.0000, 0.0000) 11 O 5.150326 1.547313 21.397099 ( 0.0000, 0.0000, 0.0000) 12 O 0.015857 0.003165 25.745954 ( 0.0000, 0.0000, 0.0000) 13 O 4.420041 1.580323 24.682136 ( 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 3.197830 3.105826 20.167019 ( 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 -0.014717 3.043892 23.332463 ( 0.0000, 0.0000, 0.0000) 23 O 3.199327 3.146443 22.803450 ( 0.0000, 0.0000, 0.0000) 24 O 1.239674 4.647496 21.427354 ( 0.0000, 0.0000, 0.0000) 25 O 5.165275 4.647392 21.410083 ( 0.0000, 0.0000, 0.0000) 26 O 0.007816 3.031066 25.974863 ( 0.0000, 0.0000, 0.0000) 27 O 4.522030 4.743788 24.809660 ( 0.0000, 0.0000, 0.0000) 28 O 1.861001 4.748069 24.786708 ( 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 3.194157 6.215606 20.178947 ( 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 -0.006287 6.285473 23.395605 ( 0.0000, 0.0000, 0.0000) 38 O 3.217196 6.218013 22.552977 ( 0.0000, 0.0000, 0.0000) 39 O 1.239854 7.757340 21.420671 ( 0.0000, 0.0000, 0.0000) 40 O 5.167752 7.761266 21.407108 ( 0.0000, 0.0000, 0.0000) 41 O 4.447937 7.764121 24.779291 ( 0.0000, 0.0000, 0.0000) 42 O 1.945618 7.754087 24.755642 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.007539 -0.015157 21.400091 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204566 1.560123 21.493866 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195634 -0.030401 24.924781 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007618 1.545283 24.681136 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005957 3.088099 21.354701 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202271 4.647452 21.468217 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189665 3.136816 24.874831 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004130 6.200104 21.459991 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204345 7.781239 21.458277 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000468 7.829804 24.601678 ( 0.0000, 0.0000, 0.0000) 68 O 3.194876 6.256780 26.896561 ( 0.0000, 0.0000, 0.0000) 69 O 3.182623 3.131052 26.567091 ( 0.0000, 0.0000, 0.0000) 70 O 3.174843 0.125998 26.607978 ( 0.0000, 0.0000, 0.0000) 71 O 1.967632 1.578247 24.654927 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.189497 6.188337 25.251008 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005027 4.294068 24.696373 ( 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 10:14:38 -1.44 +inf -535.178470 4 1 iter: 2 10:15:40 -0.87 -1.88 -738.526714 35 1 iter: 3 10:16:42 -1.33 -1.01 -545.405052 32 1 iter: 4 10:17:43 -1.37 -1.60 -534.603885 3 1 iter: 5 10:18:45 -2.15 -1.96 -533.232545 4 1 iter: 6 10:19:46 -2.69 -2.37 -533.090974 3 1 iter: 7 10:20:48 -2.75 -2.62 -532.965265 3 1 iter: 8 10:21:50 -3.33 -2.78 -532.952176 3 1 iter: 9 10:22:51 -3.37 -2.91 -533.038799 3 1 iter: 10 10:23:53 -3.41 -2.61 -532.935658 3 1 iter: 11 10:24:54 -3.78 -3.10 -532.953207 3 1 iter: 12 10:25:56 -4.12 -2.94 -532.943886 3 1 iter: 13 10:26:57 -4.17 -3.05 -532.922083 3 1 iter: 14 10:27:59 -4.60 -3.34 -532.926348 3 1 iter: 15 10:29:00 -4.63 -3.48 -532.936582 3 1 iter: 16 10:30:02 -4.55 -3.16 -532.922073 3 1 iter: 17 10:31:03 -5.04 -3.63 -532.923758 2 1 iter: 18 10:32:05 -5.37 -3.78 -532.924354 2 1 iter: 19 10:33:06 -5.58 -3.89 -532.921018 2 1 iter: 20 10:34:08 -5.52 -3.52 -532.923139 2 1 iter: 21 10:35:09 -5.63 -3.92 -532.923761 2 1 iter: 22 10:36:10 -5.74 -3.98 -532.923551 2 1 iter: 23 10:37:12 -5.92 -4.16 -532.923934 2 1 iter: 24 10:38:13 -5.94 -4.27 -532.925503 2 1 iter: 25 10:39:15 -6.44 -4.01 -532.923757 2 1 iter: 26 10:40:16 -6.62 -4.37 -532.924902 2 1 iter: 27 10:41:18 -6.58 -4.27 -532.924337 2 1 iter: 28 10:42:19 -6.89 -4.60 -532.924608 2 1 iter: 29 10:43:20 -6.69 -4.54 -532.924176 2 1 iter: 30 10:44:22 -7.36 -4.90 -532.924470 2 1 iter: 31 10:45:23 -7.41 -4.65 -532.924141 2 1 Converged after 31 iterations. Dipole moment: (-57.178669, -53.549569, -0.503213) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.673759 Potential: -584.094174 External: +0.000000 XC: -392.802443 Entropy (-ST): -1.717165 Local: +24.157299 -------------------------- Free energy: -533.782724 Extrapolated: -532.924141 Dipole-layer corrected work functions: 5.685047, 7.211752 eV Fermi level: -6.44840 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48418 0.39234 0 337 -6.48176 0.38842 0 338 -6.40687 0.26509 0 339 -6.39570 0.24747 1 336 -6.49914 0.41614 1 337 -6.46852 0.36676 1 338 -6.45658 0.34697 1 339 -6.43323 0.30809 No gap Forces in eV/Ang: 0 O 0.00163 -0.01216 -0.30824 1 O 0.00059 -0.01947 0.54384 2 O -0.45589 0.00156 -0.66489 3 O 0.45565 0.00102 -0.66464 4 O 0.01277 -0.00561 0.04947 5 O 0.03268 0.10119 0.24696 6 O 0.00007 -0.00511 -0.06631 7 O -0.00144 -0.00378 -0.06346 8 O -0.05228 -0.07965 0.00781 9 O -0.02096 -0.04652 -0.00187 10 O -0.06781 0.05625 -0.03959 11 O -0.00347 -0.02394 0.08228 12 O -0.08463 -0.00728 0.04455 13 O 0.15641 -0.07299 -0.00288 14 O 0.00084 -0.00537 -0.36521 15 O 0.00016 -0.00055 0.51914 16 O -0.44958 -0.01040 -0.65767 17 O 0.44983 -0.00987 -0.65758 18 O -0.00171 -0.01326 0.03654 19 O 0.04682 -0.09353 -0.11392 20 O -0.04151 -0.00647 -0.03712 21 O 0.03899 -0.00961 -0.03686 22 O 0.02083 0.00532 -0.06701 23 O 0.04734 0.05005 -0.02557 24 O -0.04457 -0.02529 -0.02189 25 O 0.03519 -0.00554 0.04313 26 O -0.03387 -0.10889 0.06583 27 O 0.03832 -0.04401 -0.05257 28 O 0.00583 -0.09109 0.07317 29 O 0.00144 0.03379 -0.33412 30 O 0.00349 0.00809 0.55196 31 O -0.45783 0.00874 -0.65173 32 O 0.45762 0.00854 -0.65106 33 O 0.02601 0.00298 0.06052 34 O 0.02726 0.05243 0.39895 35 O -0.04562 0.00383 -0.02057 36 O 0.04479 0.00574 -0.02197 37 O -0.01406 0.09554 0.19366 38 O -0.07616 -0.01348 -0.07156 39 O -0.00532 0.03772 -0.00921 40 O -0.01708 0.02109 0.03039 41 O 0.11950 0.03316 -0.05549 42 O -0.08052 0.08465 -0.02937 43 O 0.00009 0.00798 1.43404 44 O 0.00003 -0.00583 1.43342 45 O 0.00095 -0.00324 1.39835 46 Ru 0.00090 -0.00040 1.62467 47 Ru 0.00051 0.00304 -2.41251 48 Ru -0.00261 0.12784 0.36506 49 Ru -0.01231 -0.02091 -0.45001 50 Ru -0.03148 0.00527 -0.03615 51 Ru -0.00244 -0.03422 -0.07589 52 Ru -0.03217 -0.01212 0.02248 53 Ru 0.09847 0.04283 0.06911 54 Ru 0.00091 0.00072 1.64972 55 Ru -0.00212 0.05311 -2.38846 56 Ru 0.00229 -0.06118 0.33003 57 Ru -0.00852 0.17530 -0.34319 58 Ru -0.02115 -0.02080 0.00966 59 Ru 0.01534 -0.00629 -0.02717 60 Ru 0.01371 0.13548 0.10190 61 Ru 0.00085 -0.00472 1.62939 62 Ru -0.00089 -0.05598 -2.38493 63 Ru -0.01279 -0.01465 0.29890 64 Ru -0.00753 -0.20478 -0.29016 65 Ru 0.00403 0.03999 -0.00242 66 Ru 0.00133 0.04369 0.04555 67 Ru -0.01322 0.08928 -0.00939 68 O -0.04723 -0.03740 -0.00746 69 O 0.00870 -0.04342 0.01268 70 O 0.01775 -0.03107 -0.04159 71 O -0.17624 -0.01694 0.04797 72 Ti 0.11498 -0.12122 0.01156 73 Ti -0.00634 0.08018 -0.00407 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.197524 0.002012 20.173655 ( 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 -0.000915 0.010314 23.372166 ( 0.0000, 0.0000, 0.0000) 9 O 3.209515 -0.004202 22.761748 ( 0.0000, 0.0000, 0.0000) 10 O 1.259436 1.542650 21.416834 ( 0.0000, 0.0000, 0.0000) 11 O 5.149949 1.547121 21.397671 ( 0.0000, 0.0000, 0.0000) 12 O 0.015892 0.004091 25.746368 ( 0.0000, 0.0000, 0.0000) 13 O 4.423229 1.579258 24.680550 ( 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 3.197752 3.105727 20.167249 ( 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 -0.014146 3.045176 23.331369 ( 0.0000, 0.0000, 0.0000) 23 O 3.200383 3.146511 22.800749 ( 0.0000, 0.0000, 0.0000) 24 O 1.238821 4.647336 21.426594 ( 0.0000, 0.0000, 0.0000) 25 O 5.165630 4.647511 21.410571 ( 0.0000, 0.0000, 0.0000) 26 O 0.008865 3.031500 25.973447 ( 0.0000, 0.0000, 0.0000) 27 O 4.522651 4.741223 24.806033 ( 0.0000, 0.0000, 0.0000) 28 O 1.862444 4.746141 24.783864 ( 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 3.194524 6.215682 20.179692 ( 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 -0.006577 6.286311 23.399292 ( 0.0000, 0.0000, 0.0000) 38 O 3.216172 6.217733 22.551491 ( 0.0000, 0.0000, 0.0000) 39 O 1.239634 7.757932 21.420435 ( 0.0000, 0.0000, 0.0000) 40 O 5.167307 7.761636 21.407605 ( 0.0000, 0.0000, 0.0000) 41 O 4.450835 7.765890 24.776569 ( 0.0000, 0.0000, 0.0000) 42 O 1.944811 7.755650 24.752207 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.006807 -0.015171 21.399426 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204206 1.559469 21.491518 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195235 -0.030370 24.922182 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005394 1.546541 24.681320 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005424 3.088027 21.354602 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202302 4.647560 21.467092 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190159 3.138927 24.874146 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003978 6.200801 21.459876 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204108 7.781798 21.458320 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000310 7.832475 24.601541 ( 0.0000, 0.0000, 0.0000) 68 O 3.196020 6.255494 26.890743 ( 0.0000, 0.0000, 0.0000) 69 O 3.178650 3.126466 26.564503 ( 0.0000, 0.0000, 0.0000) 70 O 3.171150 0.126693 26.604186 ( 0.0000, 0.0000, 0.0000) 71 O 1.965061 1.577841 24.651345 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192199 6.186685 25.245475 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004087 4.296089 24.692496 ( 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 10:47:36 -2.96 +inf -533.283523 3 1 iter: 2 10:48:38 -2.03 -2.38 -561.273179 4 1 iter: 3 10:49:39 -2.27 -1.43 -533.002607 4 1 iter: 4 10:50:41 -2.91 -2.74 -532.953236 3 1 iter: 5 10:51:43 -3.64 -3.09 -532.943414 3 1 iter: 6 10:52:44 -4.20 -3.22 -532.930605 2 1 iter: 7 10:53:46 -4.63 -3.52 -532.927454 2 1 iter: 8 10:54:47 -4.94 -3.47 -532.926578 2 1 iter: 9 10:55:49 -5.08 -3.55 -532.928187 2 1 iter: 10 10:56:50 -5.31 -3.87 -532.929557 2 1 iter: 11 10:57:52 -5.70 -3.80 -532.927821 2 1 iter: 12 10:58:54 -5.94 -3.77 -532.925421 3 1 iter: 13 10:59:55 -5.65 -3.56 -532.931259 2 1 iter: 14 11:00:56 -5.94 -3.69 -532.929674 2 1 iter: 15 11:01:58 -6.12 -3.91 -532.928072 2 1 iter: 16 11:02:59 -6.52 -4.44 -532.928585 2 1 iter: 17 11:04:00 -6.76 -4.27 -532.928280 2 1 iter: 18 11:05:02 -7.08 -4.43 -532.928162 2 1 iter: 19 11:06:03 -7.23 -4.52 -532.928332 2 1 iter: 20 11:07:05 -7.41 -4.55 -532.928373 2 1 Converged after 20 iterations. Dipole moment: (-57.306948, -53.446894, -0.501144) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.480466 Potential: -584.744284 External: +0.000000 XC: -392.953817 Entropy (-ST): -1.717526 Local: +24.148025 -------------------------- Free energy: -533.787136 Extrapolated: -532.928373 Dipole-layer corrected work functions: 5.684060, 7.204488 eV Fermi level: -6.44427 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47933 0.39117 0 337 -6.47752 0.38823 0 338 -6.40262 0.26489 0 339 -6.39248 0.24889 1 336 -6.49511 0.41627 1 337 -6.46476 0.36736 1 338 -6.45308 0.34801 1 339 -6.42959 0.30890 No gap Forces in eV/Ang: 0 O 0.00152 -0.01277 -0.30840 1 O 0.00055 -0.01904 0.54208 2 O -0.45626 0.00144 -0.66410 3 O 0.45601 0.00093 -0.66390 4 O 0.01172 -0.00472 0.03248 5 O 0.03013 0.10143 0.24025 6 O -0.00040 -0.00491 -0.06371 7 O -0.00064 -0.00386 -0.06141 8 O -0.04120 -0.03289 -0.00801 9 O -0.03029 -0.03367 0.00886 10 O -0.05219 0.03981 -0.03471 11 O -0.00469 -0.02377 0.07343 12 O -0.07919 0.01144 0.06879 13 O 0.09151 -0.03909 0.00750 14 O 0.00075 -0.00453 -0.36430 15 O 0.00029 -0.00053 0.51619 16 O -0.45011 -0.01031 -0.65683 17 O 0.45040 -0.00985 -0.65680 18 O 0.00081 -0.01116 0.02247 19 O 0.04178 -0.09400 -0.12006 20 O -0.04259 -0.00656 -0.03495 21 O 0.04037 -0.00919 -0.03475 22 O 0.01997 -0.00513 -0.05493 23 O 0.03997 0.03586 -0.01572 24 O -0.03539 -0.01513 -0.01479 25 O 0.02980 0.00077 0.04000 26 O -0.02934 -0.06774 0.05144 27 O 0.01913 -0.01644 -0.03193 28 O 0.01196 -0.05963 0.08066 29 O 0.00132 0.03355 -0.33343 30 O 0.00310 0.00812 0.55062 31 O -0.45831 0.00881 -0.65089 32 O 0.45809 0.00865 -0.65033 33 O 0.02549 0.00715 0.03609 34 O 0.02613 0.05383 0.40049 35 O -0.04594 0.00361 -0.01916 36 O 0.04530 0.00523 -0.02019 37 O -0.00869 0.06708 0.14080 38 O -0.07066 -0.00983 -0.04844 39 O -0.00721 0.03129 -0.00813 40 O -0.01394 0.01294 0.02636 41 O 0.05511 0.01927 -0.03927 42 O -0.04054 0.04391 -0.00371 43 O 0.00012 0.00776 1.43997 44 O 0.00007 -0.00575 1.43914 45 O 0.00088 -0.00276 1.40419 46 Ru 0.00082 -0.00052 1.62548 47 Ru 0.00044 0.00318 -2.40741 48 Ru -0.00237 0.12400 0.36108 49 Ru -0.01123 -0.01953 -0.44965 50 Ru -0.02411 0.01237 -0.02174 51 Ru -0.01006 -0.02194 -0.04398 52 Ru -0.00586 0.01021 -0.01801 53 Ru 0.05041 0.02597 0.05166 54 Ru 0.00083 0.00074 1.65009 55 Ru -0.00197 0.05291 -2.38314 56 Ru 0.00179 -0.06168 0.32697 57 Ru -0.00817 0.17464 -0.34017 58 Ru -0.02095 -0.01423 -0.00482 59 Ru 0.00742 -0.00744 -0.02040 60 Ru 0.02425 0.04029 0.00183 61 Ru 0.00078 -0.00450 1.63024 62 Ru -0.00075 -0.05609 -2.38072 63 Ru -0.01158 -0.01310 0.30434 64 Ru -0.00710 -0.20488 -0.28871 65 Ru 0.00266 0.03151 0.02343 66 Ru -0.00221 0.02649 0.03383 67 Ru -0.00821 0.05677 0.01210 68 O -0.03626 -0.02360 -0.01095 69 O 0.01930 -0.05347 0.09222 70 O 0.02771 -0.03214 0.00852 71 O -0.08945 0.00060 0.04927 72 Ti 0.08447 -0.07281 0.00724 73 Ti 0.00066 0.04212 0.02251 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.198196 0.003134 20.176346 ( 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 -0.001598 0.009244 23.373834 ( 0.0000, 0.0000, 0.0000) 9 O 3.207298 -0.006360 22.763052 ( 0.0000, 0.0000, 0.0000) 10 O 1.258054 1.543865 21.417367 ( 0.0000, 0.0000, 0.0000) 11 O 5.149098 1.546433 21.403990 ( 0.0000, 0.0000, 0.0000) 12 O 0.011309 0.004668 25.748099 ( 0.0000, 0.0000, 0.0000) 13 O 4.427686 1.576636 24.683404 ( 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 3.197795 3.104819 20.168884 ( 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 -0.011773 3.045969 23.333826 ( 0.0000, 0.0000, 0.0000) 23 O 3.200367 3.149358 22.802499 ( 0.0000, 0.0000, 0.0000) 24 O 1.237530 4.646632 21.425152 ( 0.0000, 0.0000, 0.0000) 25 O 5.166608 4.647198 21.411779 ( 0.0000, 0.0000, 0.0000) 26 O 0.005693 3.028630 25.978793 ( 0.0000, 0.0000, 0.0000) 27 O 4.523142 4.739972 24.806260 ( 0.0000, 0.0000, 0.0000) 28 O 1.861789 4.742514 24.791376 ( 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 3.195712 6.215430 20.181969 ( 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 -0.006513 6.289557 23.405458 ( 0.0000, 0.0000, 0.0000) 38 O 3.212717 6.217773 22.549505 ( 0.0000, 0.0000, 0.0000) 39 O 1.239047 7.759273 21.419159 ( 0.0000, 0.0000, 0.0000) 40 O 5.167225 7.762624 21.408970 ( 0.0000, 0.0000, 0.0000) 41 O 4.453213 7.766080 24.775018 ( 0.0000, 0.0000, 0.0000) 42 O 1.941248 7.758074 24.755243 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.006029 -0.014564 21.399514 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203793 1.559171 21.492354 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194112 -0.032354 24.925135 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002518 1.548064 24.684441 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004850 3.087383 21.356582 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202530 4.647183 21.467395 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190763 3.140621 24.878153 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004073 6.201811 21.460687 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204014 7.783054 21.459808 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000627 7.835814 24.601995 ( 0.0000, 0.0000, 0.0000) 68 O 3.191828 6.255457 26.893779 ( 0.0000, 0.0000, 0.0000) 69 O 3.182669 3.125622 26.569132 ( 0.0000, 0.0000, 0.0000) 70 O 3.175447 0.125084 26.606756 ( 0.0000, 0.0000, 0.0000) 71 O 1.961272 1.577386 24.654436 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194354 6.182949 25.249374 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004499 4.295166 24.694754 ( 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 11:09:18 -2.72 +inf -533.555518 3 1 iter: 2 11:10:20 -1.56 -2.15 -599.983102 36 1 iter: 3 11:11:22 -2.10 -1.24 -541.826944 36 1 iter: 4 11:12:24 -1.98 -1.67 -533.058692 4 1 iter: 5 11:13:26 -2.93 -2.60 -533.081464 3 1 iter: 6 11:14:27 -3.37 -2.61 -532.992148 3 1 iter: 7 11:15:29 -3.30 -2.90 -532.970841 3 1 iter: 8 11:16:30 -4.00 -2.69 -532.936271 3 1 iter: 9 11:17:32 -4.49 -3.40 -532.936411 2 1 iter: 10 11:18:33 -4.77 -3.45 -532.934697 3 1 iter: 11 11:19:35 -4.94 -3.58 -532.937127 2 1 iter: 12 11:20:37 -5.13 -3.50 -532.935307 2 1 iter: 13 11:21:38 -5.44 -3.69 -532.930330 3 1 iter: 14 11:22:40 -5.50 -3.58 -532.935156 3 1 iter: 15 11:23:42 -5.42 -3.67 -532.930940 2 1 iter: 16 11:24:43 -5.60 -3.85 -532.931184 2 1 iter: 17 11:25:45 -6.02 -3.99 -532.931496 2 1 iter: 18 11:26:46 -6.23 -4.12 -532.931069 2 1 iter: 19 11:27:48 -6.69 -3.93 -532.931668 2 1 iter: 20 11:28:50 -6.38 -4.24 -532.932883 2 1 iter: 21 11:29:51 -6.97 -4.37 -532.931823 2 1 iter: 22 11:30:53 -6.79 -4.35 -532.932728 2 1 iter: 23 11:31:55 -6.97 -4.46 -532.932249 2 1 iter: 24 11:32:56 -7.26 -4.78 -532.932390 2 1 iter: 25 11:33:58 -7.60 -4.90 -532.932441 2 1 Converged after 25 iterations. Dipole moment: (-57.008666, -53.177176, -0.498899) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.235322 Potential: -584.563738 External: +0.000000 XC: -392.898923 Entropy (-ST): -1.720168 Local: +24.154982 -------------------------- Free energy: -533.792525 Extrapolated: -532.932441 Dipole-layer corrected work functions: 5.684615, 7.198230 eV Fermi level: -6.44142 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47479 0.38844 0 337 -6.47357 0.38646 0 338 -6.39954 0.26453 0 339 -6.39219 0.25289 1 336 -6.49239 0.41648 1 337 -6.46245 0.36824 1 338 -6.45034 0.34819 1 339 -6.42766 0.31043 No gap Forces in eV/Ang: 0 O 0.00127 -0.01322 -0.30944 1 O 0.00038 -0.01850 0.54871 2 O -0.45531 0.00135 -0.66460 3 O 0.45501 0.00096 -0.66453 4 O 0.01215 -0.00405 0.01540 5 O 0.02609 0.10850 0.24560 6 O -0.00070 -0.00510 -0.06263 7 O 0.00014 -0.00463 -0.05970 8 O -0.02257 0.00999 -0.01890 9 O -0.01603 -0.01306 0.00949 10 O -0.03285 0.02261 -0.02958 11 O -0.00608 -0.01804 0.05406 12 O -0.06697 0.02144 0.10980 13 O 0.00194 0.00343 0.01299 14 O 0.00071 -0.00326 -0.36391 15 O 0.00054 -0.00062 0.52086 16 O -0.44937 -0.01036 -0.65750 17 O 0.44951 -0.01008 -0.65755 18 O 0.00470 -0.01151 0.00462 19 O 0.03453 -0.10092 -0.09783 20 O -0.04394 -0.00690 -0.03286 21 O 0.04254 -0.00874 -0.03145 22 O 0.01865 0.00919 -0.06878 23 O 0.03748 0.00695 0.00140 24 O -0.02416 0.00255 0.00406 25 O 0.02031 0.01132 0.04799 26 O -0.02634 -0.03365 0.01796 27 O 0.00249 0.00622 -0.01174 28 O 0.03075 -0.01088 0.04330 29 O 0.00122 0.03303 -0.33222 30 O 0.00229 0.00805 0.55503 31 O -0.45746 0.00894 -0.65150 32 O 0.45714 0.00884 -0.65114 33 O 0.02626 0.01558 -0.00771 34 O 0.02436 0.05508 0.40814 35 O -0.04773 0.00421 -0.01630 36 O 0.04765 0.00568 -0.01564 37 O -0.00982 -0.00134 0.03951 38 O -0.06647 -0.01140 -0.01136 39 O -0.00495 0.02159 -0.00242 40 O -0.01458 0.00048 0.02055 41 O -0.03341 -0.01209 -0.00984 42 O 0.03273 0.00328 -0.00036 43 O 0.00012 0.00836 1.43603 44 O 0.00008 -0.00626 1.43538 45 O 0.00052 -0.00266 1.40042 46 Ru 0.00069 -0.00004 1.62359 47 Ru 0.00042 0.00323 -2.40716 48 Ru -0.00195 0.12621 0.36771 49 Ru -0.00881 -0.01619 -0.44629 50 Ru -0.02201 0.00741 -0.01280 51 Ru -0.01629 -0.00656 -0.02422 52 Ru 0.02393 0.06279 -0.04788 53 Ru -0.01944 -0.00465 0.02141 54 Ru 0.00074 0.00056 1.64750 55 Ru -0.00118 0.05303 -2.38244 56 Ru -0.00047 -0.06501 0.33071 57 Ru -0.00772 0.17229 -0.33201 58 Ru -0.01722 0.00359 -0.03272 59 Ru -0.00106 -0.00535 -0.01656 60 Ru 0.02658 -0.05068 -0.01826 61 Ru 0.00068 -0.00471 1.62751 62 Ru -0.00018 -0.05641 -2.38001 63 Ru -0.00884 -0.01413 0.31503 64 Ru -0.00670 -0.20597 -0.28441 65 Ru -0.00127 0.01484 0.02998 66 Ru -0.00923 0.00159 0.01688 67 Ru -0.00431 0.01488 0.02983 68 O -0.02815 -0.03066 -0.00486 69 O 0.02100 -0.06675 0.05057 70 O 0.01078 -0.02408 0.01376 71 O 0.03742 0.02059 0.05809 72 Ti 0.02626 -0.01964 -0.02548 73 Ti 0.01348 0.01058 0.04737 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.198825 0.003976 20.177971 ( 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 -0.002224 0.009847 23.374376 ( 0.0000, 0.0000, 0.0000) 9 O 3.205853 -0.008075 22.763229 ( 0.0000, 0.0000, 0.0000) 10 O 1.256831 1.544841 21.416902 ( 0.0000, 0.0000, 0.0000) 11 O 5.148114 1.545774 21.408731 ( 0.0000, 0.0000, 0.0000) 12 O 0.007750 0.006637 25.750834 ( 0.0000, 0.0000, 0.0000) 13 O 4.430088 1.575375 24.685147 ( 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 3.197927 3.104003 20.169700 ( 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 -0.009727 3.046213 23.333298 ( 0.0000, 0.0000, 0.0000) 23 O 3.201005 3.150917 22.803014 ( 0.0000, 0.0000, 0.0000) 24 O 1.236372 4.646482 21.423982 ( 0.0000, 0.0000, 0.0000) 25 O 5.167340 4.647357 21.413076 ( 0.0000, 0.0000, 0.0000) 26 O 0.003647 3.027488 25.981683 ( 0.0000, 0.0000, 0.0000) 27 O 4.523250 4.738104 24.804973 ( 0.0000, 0.0000, 0.0000) 28 O 1.862710 4.740012 24.794746 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196840 6.215460 20.182470 ( 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 -0.006686 6.290853 23.410147 ( 0.0000, 0.0000, 0.0000) 38 O 3.209537 6.217708 22.548031 ( 0.0000, 0.0000, 0.0000) 39 O 1.238385 7.760428 21.418168 ( 0.0000, 0.0000, 0.0000) 40 O 5.166948 7.763116 21.410205 ( 0.0000, 0.0000, 0.0000) 41 O 4.453917 7.766471 24.773211 ( 0.0000, 0.0000, 0.0000) 42 O 1.940272 7.759433 24.755772 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005098 -0.013888 21.399409 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203005 1.559035 21.492460 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194165 -0.032255 24.924870 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001147 1.549545 24.686156 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004132 3.087103 21.356729 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202469 4.646948 21.466760 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191817 3.140065 24.879386 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003952 6.202623 21.461987 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203661 7.783572 21.460067 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000784 7.838752 24.602869 ( 0.0000, 0.0000, 0.0000) 68 O 3.189623 6.254467 26.892933 ( 0.0000, 0.0000, 0.0000) 69 O 3.183954 3.122164 26.571157 ( 0.0000, 0.0000, 0.0000) 70 O 3.176645 0.124127 26.607183 ( 0.0000, 0.0000, 0.0000) 71 O 1.960601 1.577582 24.653982 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196462 6.180596 25.248586 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003826 4.295027 24.695726 ( 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 11:36:11 -3.22 +inf -533.018800 3 1 iter: 2 11:37:13 -2.36 -2.54 -545.104686 3 1 iter: 3 11:38:15 -2.52 -1.58 -532.970245 3 1 iter: 4 11:39:16 -3.41 -2.90 -532.954112 3 1 iter: 5 11:40:18 -3.84 -3.19 -532.942481 3 1 iter: 6 11:41:19 -4.31 -3.31 -532.935366 3 1 iter: 7 11:42:21 -4.71 -3.71 -532.933363 2 1 iter: 8 11:43:23 -5.30 -3.77 -532.940052 2 1 iter: 9 11:44:24 -5.44 -3.48 -532.934354 2 1 iter: 10 11:45:26 -5.66 -3.97 -532.933614 2 1 iter: 11 11:46:27 -5.98 -4.06 -532.935212 2 1 iter: 12 11:47:29 -6.15 -3.89 -532.934053 2 1 iter: 13 11:48:30 -6.26 -4.17 -532.932859 2 1 iter: 14 11:49:32 -6.41 -4.13 -532.933978 2 1 iter: 15 11:50:33 -6.63 -4.46 -532.933832 2 1 iter: 16 11:51:35 -7.07 -4.58 -532.933608 2 1 iter: 17 11:52:36 -7.48 -4.62 -532.933864 2 1 Converged after 17 iterations. Dipole moment: (-56.777757, -53.316341, -0.499577) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.038404 Potential: -584.409642 External: +0.000000 XC: -392.860331 Entropy (-ST): -1.721137 Local: +24.158274 -------------------------- Free energy: -533.794432 Extrapolated: -532.933864 Dipole-layer corrected work functions: 5.683955, 7.199629 eV Fermi level: -6.44179 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47464 0.38760 0 337 -6.47339 0.38557 0 338 -6.39964 0.26411 0 339 -6.39422 0.25550 1 336 -6.49299 0.41685 1 337 -6.46319 0.36887 1 338 -6.45079 0.34832 1 339 -6.42885 0.31180 No gap Forces in eV/Ang: 0 O 0.00108 -0.01415 -0.31009 1 O 0.00013 -0.01867 0.54854 2 O -0.45657 0.00140 -0.66228 3 O 0.45624 0.00112 -0.66238 4 O 0.00966 -0.01044 -0.01060 5 O 0.01960 0.11490 0.24648 6 O -0.00067 -0.00516 -0.05944 7 O 0.00160 -0.00573 -0.05770 8 O -0.00602 0.02614 -0.01094 9 O -0.01355 0.01065 0.01116 10 O -0.01293 0.00709 -0.02710 11 O -0.01016 -0.00208 0.02435 12 O -0.03774 0.00968 0.10051 13 O -0.04935 0.03010 0.00318 14 O 0.00059 -0.00192 -0.36384 15 O 0.00057 -0.00002 0.52016 16 O -0.45086 -0.01029 -0.65511 17 O 0.45093 -0.01014 -0.65528 18 O 0.00999 -0.00689 -0.01154 19 O 0.02308 -0.10701 -0.09593 20 O -0.04541 -0.00842 -0.03054 21 O 0.04515 -0.00859 -0.02858 22 O 0.01094 0.02724 -0.02527 23 O 0.03045 -0.01452 0.00628 24 O -0.01102 0.01419 0.01632 25 O 0.00542 0.01576 0.04446 26 O -0.01176 0.00243 -0.01563 27 O 0.01214 0.01402 0.00693 28 O 0.01967 0.02408 0.02173 29 O 0.00103 0.03293 -0.33212 30 O 0.00140 0.00804 0.55367 31 O -0.45893 0.00881 -0.64908 32 O 0.45856 0.00878 -0.64893 33 O 0.02044 0.01917 -0.02869 34 O 0.02205 0.05671 0.41489 35 O -0.04965 0.00584 -0.01336 36 O 0.05049 0.00654 -0.01111 37 O -0.00766 -0.02897 -0.03176 38 O -0.05630 -0.01330 0.01011 39 O -0.00316 0.00999 0.00233 40 O -0.01550 -0.01101 0.01180 41 O -0.06867 -0.02088 0.00819 42 O 0.05790 -0.01462 0.01263 43 O 0.00017 0.00841 1.43324 44 O 0.00013 -0.00626 1.43264 45 O 0.00010 -0.00259 1.39751 46 Ru 0.00060 -0.00025 1.62805 47 Ru 0.00040 0.00333 -2.40486 48 Ru -0.00076 0.12719 0.37595 49 Ru -0.00815 -0.01606 -0.44562 50 Ru -0.01276 0.00509 -0.00329 51 Ru -0.02046 0.00362 0.00139 52 Ru 0.02534 0.06276 -0.01464 53 Ru -0.03954 -0.01668 -0.00719 54 Ru 0.00063 0.00106 1.65160 55 Ru -0.00055 0.05358 -2.38051 56 Ru -0.00025 -0.06751 0.33272 57 Ru -0.00784 0.17415 -0.32941 58 Ru -0.01857 0.01016 -0.03149 59 Ru -0.00542 -0.00259 -0.00700 60 Ru 0.02898 -0.08250 0.00382 61 Ru 0.00064 -0.00489 1.63192 62 Ru 0.00028 -0.05720 -2.37792 63 Ru -0.00630 -0.01430 0.31700 64 Ru -0.00676 -0.20789 -0.28137 65 Ru -0.00372 0.00694 0.04302 66 Ru -0.01406 -0.01684 0.00468 67 Ru 0.00535 -0.00262 0.05163 68 O -0.01189 -0.01878 -0.01506 69 O 0.01753 -0.07866 0.00731 70 O -0.00366 -0.02111 -0.01526 71 O 0.08019 0.02004 0.07050 72 Ti -0.01536 0.02383 -0.01969 73 Ti 0.01443 -0.02830 0.04699 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.199403 0.004606 20.179096 ( 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 -0.002261 0.010802 23.374902 ( 0.0000, 0.0000, 0.0000) 9 O 3.204419 -0.008851 22.764044 ( 0.0000, 0.0000, 0.0000) 10 O 1.256114 1.545427 21.416706 ( 0.0000, 0.0000, 0.0000) 11 O 5.147271 1.545388 21.412700 ( 0.0000, 0.0000, 0.0000) 12 O 0.004853 0.007586 25.754106 ( 0.0000, 0.0000, 0.0000) 13 O 4.430547 1.574940 24.686822 ( 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 3.198188 3.103301 20.170176 ( 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 -0.007873 3.046667 23.333701 ( 0.0000, 0.0000, 0.0000) 23 O 3.201458 3.151744 22.804250 ( 0.0000, 0.0000, 0.0000) 24 O 1.235619 4.646648 21.423517 ( 0.0000, 0.0000, 0.0000) 25 O 5.167761 4.647628 21.414628 ( 0.0000, 0.0000, 0.0000) 26 O 0.001899 3.026605 25.983539 ( 0.0000, 0.0000, 0.0000) 27 O 4.523425 4.737262 24.804676 ( 0.0000, 0.0000, 0.0000) 28 O 1.863254 4.738683 24.798299 ( 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 3.197903 6.215707 20.182340 ( 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 -0.006775 6.290969 23.411908 ( 0.0000, 0.0000, 0.0000) 38 O 3.206513 6.217542 22.548018 ( 0.0000, 0.0000, 0.0000) 39 O 1.237908 7.761333 21.417462 ( 0.0000, 0.0000, 0.0000) 40 O 5.166581 7.763351 21.411256 ( 0.0000, 0.0000, 0.0000) 41 O 4.452766 7.765980 24.772248 ( 0.0000, 0.0000, 0.0000) 42 O 1.940470 7.760000 24.757293 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004443 -0.013300 21.399652 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202188 1.559172 21.493239 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194571 -0.031562 24.925406 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000912 1.550090 24.687489 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003472 3.087080 21.357015 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202314 4.646836 21.466659 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192889 3.138203 24.881101 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003820 6.203209 21.463342 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203213 7.783465 21.460461 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001008 7.840132 24.604698 ( 0.0000, 0.0000, 0.0000) 68 O 3.187400 6.253783 26.893081 ( 0.0000, 0.0000, 0.0000) 69 O 3.185831 3.119105 26.572858 ( 0.0000, 0.0000, 0.0000) 70 O 3.178017 0.123381 26.607739 ( 0.0000, 0.0000, 0.0000) 71 O 1.961709 1.578029 24.656200 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196896 6.179689 25.248769 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003391 4.295092 24.698653 ( 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 11:54:49 -3.34 +inf -533.077068 3 1 iter: 2 11:55:51 -2.20 -2.45 -550.728975 3 1 iter: 3 11:56:53 -2.39 -1.51 -533.021631 4 1 iter: 4 11:57:54 -3.21 -2.70 -532.964223 3 1 iter: 5 11:58:56 -3.69 -3.08 -532.949016 3 1 iter: 6 11:59:58 -4.15 -3.21 -532.938481 3 1 iter: 7 12:00:59 -4.50 -3.69 -532.934691 2 1 iter: 8 12:02:01 -5.22 -3.79 -532.943346 2 1 iter: 9 12:03:03 -5.36 -3.42 -532.937022 2 1 iter: 10 12:04:04 -5.58 -3.90 -532.935555 2 1 iter: 11 12:05:06 -5.99 -4.10 -532.936128 2 1 iter: 12 12:06:07 -6.20 -4.07 -532.935281 2 1 iter: 13 12:07:09 -6.41 -4.19 -532.934685 2 1 iter: 14 12:08:11 -6.57 -4.23 -532.935866 2 1 iter: 15 12:09:12 -6.72 -4.31 -532.935305 2 1 iter: 16 12:10:14 -7.03 -4.63 -532.935079 2 1 iter: 17 12:11:16 -7.42 -4.63 -532.935325 2 1 Converged after 17 iterations. Dipole moment: (-56.579925, -53.509478, -0.499494) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.711428 Potential: -584.145906 External: +0.000000 XC: -392.800747 Entropy (-ST): -1.721435 Local: +24.160617 -------------------------- Free energy: -533.796042 Extrapolated: -532.935325 Dipole-layer corrected work functions: 5.683896, 7.199319 eV Fermi level: -6.44161 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47458 0.38780 0 337 -6.47301 0.38524 0 338 -6.39922 0.26372 0 339 -6.39466 0.25649 1 336 -6.49305 0.41723 1 337 -6.46322 0.36921 1 338 -6.45051 0.34816 1 339 -6.42914 0.31258 No gap Forces in eV/Ang: 0 O 0.00091 -0.01423 -0.31093 1 O -0.00014 -0.01888 0.54970 2 O -0.45674 0.00137 -0.66155 3 O 0.45635 0.00117 -0.66175 4 O 0.00620 -0.01497 -0.01709 5 O 0.01538 0.11887 0.25081 6 O -0.00051 -0.00543 -0.06046 7 O 0.00198 -0.00636 -0.05807 8 O 0.00049 0.01264 0.01016 9 O -0.00710 0.01402 0.00320 10 O -0.00724 0.00454 -0.02596 11 O -0.01143 0.00862 -0.00052 12 O -0.01162 0.00650 0.05304 13 O -0.03533 0.02470 -0.01313 14 O 0.00059 -0.00159 -0.36430 15 O 0.00051 0.00027 0.52105 16 O -0.45106 -0.01030 -0.65443 17 O 0.45104 -0.01027 -0.65465 18 O 0.01120 -0.00168 -0.01317 19 O 0.01678 -0.10905 -0.09056 20 O -0.04563 -0.00944 -0.03059 21 O 0.04595 -0.00876 -0.02750 22 O 0.00656 0.03438 -0.00373 23 O 0.02310 -0.01392 0.00588 24 O -0.00573 0.01337 0.01576 25 O -0.00401 0.01227 0.03702 26 O -0.00234 0.00562 -0.01103 27 O 0.00798 0.01392 0.01857 28 O 0.01902 0.02942 0.01307 29 O 0.00088 0.03325 -0.33206 30 O 0.00060 0.00824 0.55374 31 O -0.45912 0.00884 -0.64830 32 O 0.45873 0.00889 -0.64830 33 O 0.01453 0.01466 -0.02189 34 O 0.02067 0.05761 0.42151 35 O -0.04985 0.00719 -0.01421 36 O 0.05112 0.00744 -0.01041 37 O -0.00570 -0.01838 -0.03098 38 O -0.04390 -0.01511 0.01488 39 O -0.00389 0.00262 0.00301 40 O -0.01406 -0.01360 0.00731 41 O -0.04369 -0.00479 0.01270 42 O 0.03728 0.00067 0.00982 43 O 0.00021 0.00861 1.43193 44 O 0.00010 -0.00655 1.43152 45 O -0.00018 -0.00250 1.39622 46 Ru 0.00050 -0.00032 1.63003 47 Ru 0.00041 0.00325 -2.40532 48 Ru 0.00049 0.12931 0.37883 49 Ru -0.00666 -0.01631 -0.44646 50 Ru -0.01142 -0.00189 0.00286 51 Ru -0.01500 0.00378 0.00222 52 Ru 0.01840 0.02515 -0.01543 53 Ru -0.03098 -0.02575 -0.01638 54 Ru 0.00052 0.00117 1.65339 55 Ru 0.00003 0.05380 -2.38122 56 Ru -0.00043 -0.06975 0.33247 57 Ru -0.00737 0.17654 -0.32774 58 Ru -0.00934 0.01538 -0.01623 59 Ru -0.00650 -0.00662 0.00317 60 Ru 0.02154 -0.03072 0.00050 61 Ru 0.00058 -0.00488 1.63362 62 Ru 0.00068 -0.05744 -2.37829 63 Ru -0.00334 -0.01489 0.31342 64 Ru -0.00684 -0.21078 -0.27960 65 Ru -0.00653 0.00168 0.03047 66 Ru -0.01413 -0.01045 0.00378 67 Ru 0.00224 -0.00775 0.03369 68 O -0.00327 -0.01172 -0.01011 69 O 0.01266 -0.07416 0.01127 70 O -0.01001 -0.01559 -0.00834 71 O 0.05223 0.01191 0.06207 72 Ti -0.02791 0.01804 -0.01522 73 Ti 0.01464 -0.04118 0.01479 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.200071 0.004630 20.179854 ( 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 -0.002663 0.011276 23.375637 ( 0.0000, 0.0000, 0.0000) 9 O 3.203101 -0.009299 22.764842 ( 0.0000, 0.0000, 0.0000) 10 O 1.255166 1.546235 21.415352 ( 0.0000, 0.0000, 0.0000) 11 O 5.146143 1.545097 21.415887 ( 0.0000, 0.0000, 0.0000) 12 O 0.001976 0.008269 25.758314 ( 0.0000, 0.0000, 0.0000) 13 O 4.430652 1.574917 24.687632 ( 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 3.198673 3.102600 20.170409 ( 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 -0.006196 3.047752 23.333986 ( 0.0000, 0.0000, 0.0000) 23 O 3.202850 3.152327 22.805177 ( 0.0000, 0.0000, 0.0000) 24 O 1.234653 4.646974 21.423542 ( 0.0000, 0.0000, 0.0000) 25 O 5.168216 4.648170 21.417058 ( 0.0000, 0.0000, 0.0000) 26 O 0.000430 3.025253 25.984472 ( 0.0000, 0.0000, 0.0000) 27 O 4.524084 4.736940 24.804744 ( 0.0000, 0.0000, 0.0000) 28 O 1.864174 4.737914 24.801902 ( 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 3.199280 6.216317 20.181952 ( 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 -0.007168 6.290914 23.413159 ( 0.0000, 0.0000, 0.0000) 38 O 3.202555 6.216857 22.548372 ( 0.0000, 0.0000, 0.0000) 39 O 1.237420 7.762433 21.417022 ( 0.0000, 0.0000, 0.0000) 40 O 5.165863 7.763398 21.412421 ( 0.0000, 0.0000, 0.0000) 41 O 4.451138 7.765494 24.771545 ( 0.0000, 0.0000, 0.0000) 42 O 1.941325 7.761059 24.758621 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003444 -0.012862 21.399812 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201157 1.559168 21.493455 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195256 -0.030453 24.925239 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001191 1.549701 24.688241 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002641 3.087376 21.357203 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202122 4.646640 21.466620 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194278 3.136750 24.882656 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003589 6.203958 21.465157 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202497 7.783194 21.461319 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001203 7.841206 24.607398 ( 0.0000, 0.0000, 0.0000) 68 O 3.185339 6.252767 26.893156 ( 0.0000, 0.0000, 0.0000) 69 O 3.187675 3.114538 26.574938 ( 0.0000, 0.0000, 0.0000) 70 O 3.178912 0.122289 26.607970 ( 0.0000, 0.0000, 0.0000) 71 O 1.963108 1.578838 24.661002 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196910 6.179018 25.248786 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002693 4.294903 24.701999 ( 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 12:13:29 -3.28 +inf -532.981031 3 1 iter: 2 12:14:36 -2.59 -2.65 -540.007546 3 1 iter: 3 12:15:37 -2.72 -1.70 -532.945500 3 1 iter: 4 12:16:39 -3.63 -3.24 -532.943072 2 1 iter: 5 12:17:41 -4.08 -3.51 -532.936509 2 1 iter: 6 12:18:43 -4.59 -3.70 -532.936547 2 1 iter: 7 12:19:45 -5.09 -3.78 -532.936655 2 1 iter: 8 12:20:46 -5.51 -3.87 -532.940945 2 1 iter: 9 12:21:48 -5.70 -3.61 -532.937453 2 1 iter: 10 12:22:49 -5.98 -4.03 -532.937477 2 1 iter: 11 12:23:51 -6.06 -4.05 -532.936043 2 1 iter: 12 12:24:53 -6.39 -4.22 -532.936386 2 1 iter: 13 12:25:55 -6.60 -4.37 -532.936399 2 1 iter: 14 12:26:56 -7.03 -4.51 -532.936351 2 1 iter: 15 12:27:58 -7.30 -4.56 -532.936587 2 1 iter: 16 12:28:59 -7.60 -4.75 -532.936377 2 1 Converged after 16 iterations. Dipole moment: (-56.312220, -53.634039, -0.499672) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.321433 Potential: -583.827674 External: +0.000000 XC: -392.733307 Entropy (-ST): -1.722016 Local: +24.164178 -------------------------- Free energy: -533.797385 Extrapolated: -532.936377 Dipole-layer corrected work functions: 5.684947, 7.200909 eV Fermi level: -6.44293 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47596 0.38789 0 337 -6.47412 0.38490 0 338 -6.40018 0.26315 0 339 -6.39676 0.25772 1 336 -6.49466 0.41768 1 337 -6.46485 0.36972 1 338 -6.45166 0.34788 1 339 -6.43120 0.31380 No gap Forces in eV/Ang: 0 O 0.00080 -0.01399 -0.31294 1 O -0.00051 -0.01883 0.55103 2 O -0.45694 0.00133 -0.66336 3 O 0.45649 0.00119 -0.66365 4 O 0.00095 -0.01561 -0.01914 5 O 0.01053 0.12061 0.25335 6 O -0.00042 -0.00592 -0.06240 7 O 0.00235 -0.00685 -0.05866 8 O 0.00753 0.00278 0.02147 9 O -0.00585 0.01862 -0.00236 10 O 0.00096 -0.00027 -0.01293 11 O -0.00582 0.01310 -0.02473 12 O 0.00795 0.01148 0.00493 13 O -0.01692 0.01655 -0.02794 14 O 0.00068 -0.00150 -0.36605 15 O 0.00024 0.00053 0.52176 16 O -0.45123 -0.01025 -0.65626 17 O 0.45111 -0.01037 -0.65652 18 O 0.01087 0.00493 -0.01372 19 O 0.01008 -0.10738 -0.08750 20 O -0.04535 -0.01026 -0.03154 21 O 0.04619 -0.00895 -0.02669 22 O 0.00523 0.02534 0.01524 23 O 0.00780 -0.01692 0.00730 24 O 0.00210 0.00990 0.01139 25 O -0.01581 0.00466 0.02551 26 O 0.00304 0.00600 0.00700 27 O 0.00654 0.01299 0.02916 28 O 0.01138 0.02563 0.00490 29 O 0.00067 0.03375 -0.33350 30 O -0.00048 0.00838 0.55405 31 O -0.45929 0.00881 -0.65010 32 O 0.45889 0.00900 -0.65026 33 O 0.00592 0.00570 -0.01014 34 O 0.01951 0.05857 0.42897 35 O -0.04897 0.00831 -0.01711 36 O 0.05067 0.00794 -0.01134 37 O -0.00010 -0.00033 -0.02111 38 O -0.02122 -0.01113 0.02066 39 O -0.00539 -0.00591 0.00281 40 O -0.01210 -0.01512 0.00479 41 O -0.01198 0.00955 0.01241 42 O 0.00685 0.00625 0.00854 43 O 0.00024 0.00877 1.43158 44 O 0.00004 -0.00677 1.43118 45 O -0.00054 -0.00234 1.39590 46 Ru 0.00039 -0.00039 1.62754 47 Ru 0.00048 0.00328 -2.40908 48 Ru 0.00203 0.12947 0.38077 49 Ru -0.00471 -0.01634 -0.44819 50 Ru -0.00530 -0.00212 0.01226 51 Ru -0.00957 0.00512 0.00996 52 Ru 0.00652 -0.00878 0.00867 53 Ru -0.01227 -0.01073 -0.02233 54 Ru 0.00037 0.00122 1.65079 55 Ru 0.00080 0.05387 -2.38557 56 Ru -0.00038 -0.07227 0.33062 57 Ru -0.00673 0.17927 -0.32657 58 Ru -0.00117 0.01544 0.00002 59 Ru -0.00871 -0.00813 0.00743 60 Ru 0.01326 0.00963 0.02219 61 Ru 0.00053 -0.00482 1.63080 62 Ru 0.00117 -0.05771 -2.38248 63 Ru 0.00068 -0.01397 0.31076 64 Ru -0.00691 -0.21447 -0.27803 65 Ru -0.00949 -0.00441 0.01981 66 Ru -0.01330 -0.00646 -0.00954 67 Ru 0.00098 -0.02050 0.01078 68 O 0.00334 -0.00242 -0.00305 69 O 0.01231 -0.06175 -0.00494 70 O -0.01023 -0.00862 -0.01327 71 O 0.02549 0.00295 0.03526 72 Ti -0.03304 0.01837 -0.00996 73 Ti 0.01356 -0.04860 -0.01868 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O 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 3.200394 0.004267 20.179920 ( 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 -0.002731 0.011266 23.376371 ( 0.0000, 0.0000, 0.0000) 9 O 3.202372 -0.008990 22.765541 ( 0.0000, 0.0000, 0.0000) 10 O 1.254788 1.546592 21.414596 ( 0.0000, 0.0000, 0.0000) 11 O 5.145630 1.545175 21.416750 ( 0.0000, 0.0000, 0.0000) 12 O 0.000673 0.008255 25.760528 ( 0.0000, 0.0000, 0.0000) 13 O 4.430171 1.575256 24.687579 ( 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 3.199116 3.102386 20.170303 ( 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 -0.005456 3.048665 23.334601 ( 0.0000, 0.0000, 0.0000) 23 O 3.203660 3.152299 22.806114 ( 0.0000, 0.0000, 0.0000) 24 O 1.234291 4.647269 21.424007 ( 0.0000, 0.0000, 0.0000) 25 O 5.168165 4.648477 21.418809 ( 0.0000, 0.0000, 0.0000) 26 O -0.000352 3.024230 25.985149 ( 0.0000, 0.0000, 0.0000) 27 O 4.524648 4.737632 24.805971 ( 0.0000, 0.0000, 0.0000) 28 O 1.864449 4.738226 24.804382 ( 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 3.200046 6.216756 20.181681 ( 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 -0.007356 6.290880 23.412828 ( 0.0000, 0.0000, 0.0000) 38 O 3.200317 6.216274 22.549175 ( 0.0000, 0.0000, 0.0000) 39 O 1.237185 7.762835 21.416987 ( 0.0000, 0.0000, 0.0000) 40 O 5.165288 7.763139 21.413022 ( 0.0000, 0.0000, 0.0000) 41 O 4.449886 7.765110 24.771887 ( 0.0000, 0.0000, 0.0000) 42 O 1.941843 7.761638 24.759994 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002933 -0.012760 21.400164 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200587 1.559254 21.493846 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195647 -0.030077 24.925858 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001739 1.548968 24.688273 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002288 3.087816 21.357459 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201918 4.646404 21.466991 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195039 3.136373 24.884266 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003354 6.204208 21.466268 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201952 7.782908 21.461860 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001468 7.840831 24.609002 ( 0.0000, 0.0000, 0.0000) 68 O 3.184114 6.252401 26.894359 ( 0.0000, 0.0000, 0.0000) 69 O 3.189514 3.112053 26.576334 ( 0.0000, 0.0000, 0.0000) 70 O 3.179815 0.121461 26.608422 ( 0.0000, 0.0000, 0.0000) 71 O 1.964219 1.579324 24.665501 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.195913 6.179174 25.249838 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002355 4.293960 24.704174 ( 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 12:31:12 -3.58 +inf -533.049633 2 1 iter: 2 12:32:14 -2.61 -2.65 -542.180390 3 1 iter: 3 12:33:16 -2.80 -1.60 -532.974046 3 1 iter: 4 12:34:18 -3.45 -2.80 -532.946017 3 1 iter: 5 12:35:19 -4.07 -3.41 -532.944972 3 1 iter: 6 12:36:21 -4.69 -3.62 -532.937625 3 1 iter: 7 12:37:22 -5.12 -3.71 -532.936252 2 1 iter: 8 12:38:24 -5.19 -3.65 -532.937780 2 1 iter: 9 12:39:26 -5.68 -4.10 -532.936911 2 1 iter: 10 12:40:28 -5.81 -4.14 -532.938125 2 1 iter: 11 12:41:30 -6.20 -4.07 -532.936323 2 1 iter: 12 12:42:32 -6.26 -4.15 -532.937339 2 1 iter: 13 12:43:34 -6.63 -4.53 -532.936923 2 1 iter: 14 12:44:36 -6.83 -4.66 -532.937543 2 1 iter: 15 12:45:37 -7.19 -4.40 -532.937041 2 1 iter: 16 12:46:39 -7.45 -4.76 -532.937031 2 1 Converged after 16 iterations. Dipole moment: (-56.158781, -53.644060, -0.500283) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.049479 Potential: -583.608925 External: +0.000000 XC: -392.682952 Entropy (-ST): -1.721886 Local: +24.166309 -------------------------- Free energy: -533.797974 Extrapolated: -532.937031 Dipole-layer corrected work functions: 5.684628, 7.202443 eV Fermi level: -6.44354 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47628 0.38742 0 337 -6.47474 0.38492 0 338 -6.40071 0.26304 0 339 -6.39745 0.25785 1 336 -6.49553 0.41809 1 337 -6.46554 0.36985 1 338 -6.45235 0.34801 1 339 -6.43199 0.31412 No gap Forces in eV/Ang: 0 O 0.00077 -0.01352 -0.31313 1 O -0.00070 -0.01878 0.55143 2 O -0.45697 0.00138 -0.66378 3 O 0.45649 0.00126 -0.66410 4 O -0.00220 -0.01343 -0.01191 5 O 0.00855 0.12009 0.25750 6 O -0.00004 -0.00639 -0.06366 7 O 0.00222 -0.00706 -0.05880 8 O 0.00945 -0.00811 0.02089 9 O -0.00299 0.01538 -0.00962 10 O 0.00167 -0.00135 -0.00146 11 O 0.00154 0.01405 -0.03140 12 O 0.01343 0.01013 -0.01766 13 O 0.00454 0.00557 -0.03349 14 O 0.00071 -0.00188 -0.36630 15 O -0.00006 0.00063 0.52212 16 O -0.45120 -0.01030 -0.65665 17 O 0.45102 -0.01047 -0.65692 18 O 0.00781 0.01025 -0.00922 19 O 0.00802 -0.10427 -0.08285 20 O -0.04478 -0.01033 -0.03204 21 O 0.04591 -0.00883 -0.02615 22 O 0.00377 0.00317 0.00815 23 O -0.00398 -0.01660 0.00701 24 O 0.00572 0.00423 0.00670 25 O -0.02029 -0.00215 0.01631 26 O 0.00678 -0.00004 0.01985 27 O 0.00153 0.00756 0.02762 28 O 0.00487 0.00971 -0.00470 29 O 0.00061 0.03417 -0.33338 30 O -0.00104 0.00839 0.55443 31 O -0.45928 0.00882 -0.65045 32 O 0.45890 0.00906 -0.65067 33 O -0.00083 -0.00349 0.00323 34 O 0.01867 0.05823 0.43552 35 O -0.04793 0.00861 -0.01915 36 O 0.04979 0.00782 -0.01247 37 O 0.00403 0.01176 -0.00526 38 O -0.00292 -0.00511 0.01829 39 O -0.00719 -0.00964 0.00292 40 O -0.00789 -0.01061 0.00382 41 O 0.01366 0.01549 0.00984 42 O -0.01247 0.01205 0.00348 43 O 0.00025 0.00897 1.43561 44 O -0.00003 -0.00689 1.43532 45 O -0.00072 -0.00239 1.39995 46 Ru 0.00034 -0.00034 1.62780 47 Ru 0.00056 0.00338 -2.40776 48 Ru 0.00298 0.12902 0.38225 49 Ru -0.00404 -0.01659 -0.44634 50 Ru -0.00502 -0.00116 0.01199 51 Ru -0.00291 0.00508 0.00838 52 Ru -0.00213 -0.01979 0.00583 53 Ru 0.00650 -0.00036 -0.00709 54 Ru 0.00030 0.00118 1.65106 55 Ru 0.00122 0.05360 -2.38449 56 Ru 0.00026 -0.07288 0.33070 57 Ru -0.00647 0.18092 -0.32438 58 Ru 0.00134 0.00970 0.00571 59 Ru -0.00807 -0.00873 0.01164 60 Ru 0.00922 0.03296 0.01820 61 Ru 0.00050 -0.00486 1.63094 62 Ru 0.00138 -0.05763 -2.38100 63 Ru 0.00299 -0.01332 0.31163 64 Ru -0.00700 -0.21676 -0.27531 65 Ru -0.01075 -0.00430 0.00972 66 Ru -0.01122 -0.00181 -0.00764 67 Ru -0.00408 -0.01006 0.00134 68 O 0.00635 0.00059 0.00105 69 O 0.01074 -0.04577 0.00562 70 O -0.01224 -0.00003 -0.00259 71 O -0.01068 -0.00568 0.01320 72 Ti -0.01793 0.01277 -0.00414 73 Ti 0.00733 -0.03729 -0.02549 Writing to Ti-BC1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.603 3.603 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 454.316 454.316 0.9% | Hamiltonian: 18.210 0.004 0.0% | Atomic: 2.273 0.027 0.0% | XC Correction: 2.246 2.246 0.0% | Calculate atomic Hamiltonians: 0.263 0.263 0.0% | Communicate: 7.687 7.687 0.0% | Hartree integrate/restrict: 0.186 0.186 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.831 1.794 0.0% | Communicate bwd 0: 0.544 0.544 0.0% | Communicate bwd 1: 0.635 0.635 0.0% | Communicate fwd 0: 0.506 0.506 0.0% | Communicate fwd 1: 0.659 0.659 0.0% | fft: 0.314 0.314 0.0% | fft2: 0.379 0.379 0.0% | XC 3D grid: 2.947 2.947 0.0% | vbar: 0.018 0.018 0.0% | LCAO initialization: 50.559 4.518 0.0% | LCAO eigensolver: 22.603 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.837 6.837 0.0% | Orbital Layouts: 15.674 15.674 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.073 0.073 0.0% | LCAO to grid: 19.750 19.750 0.0% | Set positions (LCAO WFS): 3.688 2.976 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: 0.382 0.382 0.0% | mktci: 0.324 0.324 0.0% | Redistribute: 0.042 0.042 0.0% | SCF-cycle: 45970.480 1.950 0.0% | Davidson: 45247.630 7608.748 15.9% |-----| Apply hamiltonian: 1087.057 1087.057 2.3% || Subspace diag: 6703.913 0.461 0.0% | calc_h_matrix: 2690.852 1854.107 3.9% |-| Apply hamiltonian: 836.745 836.745 1.7% || diagonalize: 415.039 415.039 0.9% | rotate_psi: 3597.561 3597.561 7.5% |--| calc. matrices: 18951.026 13742.269 28.7% |----------| Apply hamiltonian: 5208.757 5208.757 10.9% |---| diagonalize: 3813.870 3813.870 8.0% |--| rotate_psi: 7083.017 7083.017 14.8% |-----| Density: 93.692 0.024 0.0% | Atomic density matrices: 12.300 12.300 0.0% | Mix: 3.987 3.987 0.0% | Multipole moments: 1.026 1.026 0.0% | Pseudo density: 76.355 76.338 0.2% | Symmetrize density: 0.017 0.017 0.0% | Hamiltonian: 448.450 0.107 0.0% | Atomic: 56.139 0.690 0.0% | XC Correction: 55.449 55.449 0.1% | Calculate atomic Hamiltonians: 6.843 6.843 0.0% | Communicate: 188.901 188.901 0.4% | Hartree integrate/restrict: 4.208 4.208 0.0% | Poisson: 118.879 43.910 0.1% | Communicate bwd 0: 13.268 13.268 0.0% | Communicate bwd 1: 15.644 15.644 0.0% | Communicate fwd 0: 12.599 12.599 0.0% | Communicate fwd 1: 16.237 16.237 0.0% | fft: 7.965 7.965 0.0% | fft2: 9.257 9.257 0.0% | XC 3D grid: 72.940 72.940 0.2% | vbar: 0.434 0.434 0.0% | Orthonormalize: 178.758 0.038 0.0% | calc_s_matrix: 31.949 31.949 0.1% | inverse-cholesky: 77.752 77.752 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 69.014 69.014 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1420.379 1420.379 3.0% || ------------------------------------------------------------------- Total: 47917.591 100.0% Memory usage: 500.50 MiB Date: Thu Nov 25 12:46:54 2021