___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node252.cluster Date: Thu Nov 25 05:09:59 2021 Arch: x86_64 Pid: 120230 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: 81.85 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 ORu O O O O Ti Ru O O O O TiO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192223 -0.000273 20.171778 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.192193 3.108995 20.171937 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 1.998374 4.682946 24.614540 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.204165 6.217448 20.182013 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 41 O 0.003138 6.216907 25.814199 ( 0.0000, 0.0000, 0.0000) 42 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 43 O 1.999031 7.751599 24.617311 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.242969 0.018029 24.760681 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030854 1.555053 24.737207 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.028857 4.672997 24.677563 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 69 O 3.253471 6.209818 26.530273 ( 0.0000, 0.0000, 0.0000) 70 O 2.897494 2.823451 26.394774 ( 0.0000, 0.0000, 0.0000) 71 O 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 3.242174 3.092076 24.760342 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:11:58 +0.45 +inf -685.968304 3 1 iter: 2 05:12:56 +1.81 -1.02 -1906.190223 36 1 iter: 3 05:13:55 +0.19 -0.64 -576.035654 39 1 iter: 4 05:14:53 +1.22 -1.12 -711.667071 34 1 iter: 5 05:15:52 +1.06 -1.02 -630.065310 4 1 iter: 6 05:16:50 +0.31 -1.12 -558.716305 39 1 iter: 7 05:17:49 -0.18 -1.29 -565.540739 37 1 iter: 8 05:18:47 -0.92 -1.26 -560.432512 36 1 iter: 9 05:19:46 -0.49 -1.31 -551.978699 3 1 iter: 10 05:20:45 -0.87 -1.34 -535.202620 36 1 iter: 11 05:21:43 -1.15 -1.48 -535.147205 4 1 iter: 12 05:22:42 -1.46 -1.48 -534.569628 36 1 iter: 13 05:23:40 -1.33 -1.51 -532.371648 3 1 iter: 14 05:24:39 -1.30 -1.58 -531.546355 4 1 iter: 15 05:25:38 -1.36 -1.65 -531.752147 4 1 iter: 16 05:26:37 -1.73 -1.72 -557.271903 4 1 iter: 17 05:27:35 -1.63 -1.38 -532.139612 4 1 iter: 18 05:28:34 -1.90 -1.75 -533.201215 37 1 iter: 19 05:29:32 -2.14 -1.78 -531.646045 4 1 iter: 20 05:30:31 -2.59 -2.02 -531.214633 3 1 iter: 21 05:31:29 -2.58 -2.17 -531.300643 4 1 iter: 22 05:32:28 -2.61 -2.26 -532.055216 3 1 iter: 23 05:33:26 -2.85 -2.02 -531.113187 3 1 iter: 24 05:34:25 -3.06 -2.49 -531.184210 3 1 iter: 25 05:35:23 -3.45 -2.39 -531.042204 3 1 iter: 26 05:36:22 -3.54 -2.61 -531.084618 3 1 iter: 27 05:37:18 -3.61 -2.54 -531.035814 3 1 iter: 28 05:38:08 -3.80 -2.67 -531.041083 3 1 iter: 29 05:38:59 -3.91 -2.67 -530.996343 3 1 iter: 30 05:39:49 -4.05 -2.96 -531.032706 3 1 iter: 31 05:40:40 -3.98 -2.78 -530.997034 3 1 iter: 32 05:41:30 -4.07 -3.17 -531.015512 3 1 iter: 33 05:42:20 -4.49 -2.92 -531.000871 3 1 iter: 34 05:43:11 -4.89 -3.22 -530.999052 3 1 iter: 35 05:44:01 -5.00 -3.36 -530.998279 2 1 iter: 36 05:44:52 -5.16 -3.39 -531.006537 3 1 iter: 37 05:45:42 -5.26 -3.19 -530.997870 3 1 iter: 38 05:46:33 -5.28 -3.48 -530.999768 3 1 iter: 39 05:47:23 -5.43 -3.43 -530.998554 3 1 iter: 40 05:48:13 -5.30 -3.51 -530.997365 2 1 iter: 41 05:49:04 -5.31 -3.49 -530.996538 3 1 iter: 42 05:49:54 -5.70 -3.79 -530.997324 2 1 iter: 43 05:50:44 -6.17 -3.91 -530.996190 2 1 iter: 44 05:51:44 -6.12 -3.78 -530.996399 2 1 iter: 45 05:52:44 -6.06 -4.07 -530.996410 2 1 iter: 46 05:53:45 -6.61 -3.96 -530.996236 2 1 iter: 47 05:54:45 -6.71 -4.21 -530.996574 2 1 iter: 48 05:55:44 -6.69 -4.15 -530.996422 2 1 iter: 49 05:56:43 -6.99 -4.42 -530.995880 2 1 iter: 50 05:57:42 -7.22 -4.43 -530.996313 2 1 iter: 51 05:58:41 -7.49 -4.41 -530.996075 2 1 Converged after 51 iterations. Dipole moment: (-79.817460, -51.573929, -0.608011) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.617099 Potential: -588.477550 External: +0.000000 XC: -393.548151 Entropy (-ST): -1.880157 Local: +24.352606 -------------------------- Free energy: -531.936153 Extrapolated: -530.996075 Dipole-layer corrected work functions: 5.682194, 7.526848 eV Fermi level: -6.60452 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.70140 0.48326 0 337 -6.66657 0.43356 0 338 -6.61505 0.35086 0 339 -6.57413 0.28307 1 336 -6.66526 0.43156 1 337 -6.61249 0.34660 1 338 -6.60292 0.33066 1 339 -6.54094 0.23079 No gap Forces in eV/Ang: 0 O -0.00068 -0.00284 -0.31706 1 O -0.00024 0.00616 0.46070 2 O -0.45463 0.00077 -0.66044 3 O 0.45775 0.00070 -0.65835 4 O 0.00501 -0.07511 -0.29850 5 O -0.05927 -0.02860 0.39901 6 O -0.03284 -0.00380 -0.02728 7 O 0.02598 -0.00268 -0.04738 8 O -0.28562 -0.20972 -0.29348 9 O 0.07030 -0.48655 0.12437 10 O -0.06993 0.00703 -0.03793 11 O -0.00868 -0.00362 -0.07606 12 O -0.41430 -0.26674 0.11273 13 O 1.37440 -1.05195 0.76258 14 O -0.00228 0.00470 -0.32460 15 O -0.00053 0.01245 0.42832 16 O -0.45563 -0.00010 -0.65854 17 O 0.45647 -0.00122 -0.65832 18 O 0.00010 -0.09308 -0.04434 19 O -0.06031 0.02791 0.37543 20 O -0.04040 -0.00429 -0.00766 21 O 0.03874 0.00550 -0.01176 22 O -0.29481 0.16997 -0.22024 23 O -0.11643 0.19333 -2.29493 24 O -0.04957 0.00232 -0.03583 25 O 0.03970 0.02328 -0.09763 26 O -0.52280 0.30139 0.03614 27 O 1.73641 0.04468 0.20415 28 O -1.71069 -0.09113 -0.15170 29 O -0.00163 -0.00224 -0.32823 30 O -0.00720 -0.01446 0.47580 31 O -0.45540 -0.00091 -0.65887 32 O 0.45592 0.00070 -0.65843 33 O -0.06223 0.11834 0.01038 34 O -0.07120 0.00029 0.34369 35 O -0.03180 0.00752 -0.02981 36 O 0.03334 -0.00256 -0.03076 37 O -0.08128 0.01540 -0.08602 38 O 0.04382 -0.03310 -1.98546 39 O -0.04857 -0.01157 -0.01185 40 O 0.04190 -0.02465 -0.06124 41 O 0.10294 -0.11053 -0.23852 42 O 1.18139 1.00127 0.65250 43 O -1.01583 1.30873 0.54576 44 O -0.00253 0.00006 1.42955 45 O -0.00319 0.00196 1.41715 46 O 0.00039 -0.00071 1.41274 47 Ru -0.00208 0.00062 1.63610 48 Ru 0.00003 0.01024 -2.38062 49 Ru 0.00008 -0.01500 0.35353 50 Ru 0.01978 -0.01414 -0.36154 51 Ru -0.01370 0.01477 0.10651 52 Ru 0.21760 0.49040 0.89304 53 Ru -0.75965 -0.21767 -3.62172 54 Ru 0.71377 0.15262 -0.45876 55 Ru -0.00221 -0.00248 1.63104 56 Ru 0.00191 0.00001 -2.35989 57 Ru 0.00373 -0.04691 0.27349 58 Ru 0.01381 -0.02655 -0.35591 59 Ru -0.00141 -0.00055 0.12273 60 Ru 0.13692 -0.18800 0.65768 61 Ru 0.25585 0.00429 0.43088 62 Ru -0.00158 0.00218 1.63044 63 Ru 0.00135 -0.01288 -2.38809 64 Ru 0.02626 0.05417 0.30234 65 Ru 0.01046 0.04201 -0.36416 66 Ru 0.08209 -0.01266 0.06735 67 Ru 0.10700 -0.15189 0.75530 68 Ru 0.11943 0.02532 0.36755 69 O 0.01019 0.16566 -0.24034 70 O 0.20349 0.14018 1.01754 71 O -1.24750 -1.96882 0.30439 72 Ti 0.29046 -0.78203 1.80714 73 Ti -0.00198 1.57226 1.20932 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O TiO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192277 -0.001083 20.168557 ( 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 0.065163 0.031698 23.374573 ( 0.0000, 0.0000, 0.0000) 9 O 3.183313 0.026772 22.719583 ( 0.0000, 0.0000, 0.0000) 10 O 1.243525 1.554392 21.387765 ( 0.0000, 0.0000, 0.0000) 11 O 5.148277 1.554305 21.420969 ( 0.0000, 0.0000, 0.0000) 12 O 0.128852 0.006329 25.783857 ( 0.0000, 0.0000, 0.0000) 13 O 4.476266 1.543679 24.600634 ( 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 3.192194 3.107990 20.171458 ( 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 0.065281 3.076176 23.375306 ( 0.0000, 0.0000, 0.0000) 23 O 3.181016 3.078649 22.692543 ( 0.0000, 0.0000, 0.0000) 24 O 1.235588 4.663096 21.408626 ( 0.0000, 0.0000, 0.0000) 25 O 5.144938 4.650907 21.431137 ( 0.0000, 0.0000, 0.0000) 26 O 0.129135 3.102476 25.785985 ( 0.0000, 0.0000, 0.0000) 27 O 4.469718 4.641199 24.594347 ( 0.0000, 0.0000, 0.0000) 28 O 1.979915 4.681963 24.612903 ( 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 3.203493 6.218725 20.182125 ( 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 0.011421 6.218152 23.364072 ( 0.0000, 0.0000, 0.0000) 38 O 3.193098 6.216671 22.689144 ( 0.0000, 0.0000, 0.0000) 39 O 1.235677 7.771959 21.408866 ( 0.0000, 0.0000, 0.0000) 40 O 5.144868 7.784168 21.431507 ( 0.0000, 0.0000, 0.0000) 41 O 0.004249 6.215714 25.811625 ( 0.0000, 0.0000, 0.0000) 42 O 4.462925 7.804501 24.600990 ( 0.0000, 0.0000, 0.0000) 43 O 1.988069 7.765721 24.623200 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000325 0.005128 21.424853 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184698 1.559530 21.442241 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.234772 0.015680 24.721600 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.038556 1.556700 24.732257 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000114 3.103803 21.424916 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186017 4.666026 21.456082 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.031618 4.673044 24.682213 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.010778 6.217426 21.416443 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185661 7.765379 21.457214 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.030182 7.761231 24.681157 ( 0.0000, 0.0000, 0.0000) 69 O 3.253581 6.211606 26.527680 ( 0.0000, 0.0000, 0.0000) 70 O 2.899690 2.824964 26.405754 ( 0.0000, 0.0000, 0.0000) 71 O 1.984913 1.561701 24.617824 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.209254 6.209400 24.849248 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.242153 3.109042 24.773392 ( 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 06:01:04 -1.62 +inf -533.457126 2 1 iter: 2 06:02:02 -1.18 -1.97 -660.076861 29 1 iter: 3 06:03:02 -1.51 -1.14 -533.365494 36 1 iter: 4 06:04:01 -1.99 -1.97 -531.653008 4 1 iter: 5 06:05:00 -2.63 -2.66 -531.581644 3 1 iter: 6 06:05:58 -3.06 -2.84 -531.592667 3 1 iter: 7 06:06:57 -3.69 -2.84 -531.564424 3 1 iter: 8 06:07:56 -3.76 -3.01 -531.554305 3 1 iter: 9 06:08:55 -4.01 -3.11 -531.598941 2 1 iter: 10 06:09:54 -4.02 -2.76 -531.566779 3 1 iter: 11 06:10:53 -4.29 -2.86 -531.554174 3 1 iter: 12 06:11:52 -4.39 -3.04 -531.560193 3 1 iter: 13 06:12:51 -4.62 -3.00 -531.552771 3 1 iter: 14 06:13:49 -4.64 -3.06 -531.549541 3 1 iter: 15 06:14:48 -4.70 -3.41 -531.549872 2 1 iter: 16 06:15:47 -5.17 -3.76 -531.549880 2 1 iter: 17 06:16:46 -5.36 -3.83 -531.550047 2 1 iter: 18 06:17:45 -5.55 -3.91 -531.550423 2 1 iter: 19 06:18:43 -5.92 -3.84 -531.550551 3 1 iter: 20 06:19:42 -6.11 -3.94 -531.548764 3 1 iter: 21 06:20:41 -6.02 -3.50 -531.550389 2 1 iter: 22 06:21:40 -6.27 -4.14 -531.550402 2 1 iter: 23 06:22:39 -6.41 -4.17 -531.550139 2 1 iter: 24 06:23:37 -6.65 -4.41 -531.550086 2 1 iter: 25 06:24:37 -7.12 -4.41 -531.550038 2 1 iter: 26 06:25:35 -7.05 -4.37 -531.550200 2 1 iter: 27 06:26:35 -7.06 -4.56 -531.549511 2 1 iter: 28 06:27:33 -7.34 -4.19 -531.549881 2 1 iter: 29 06:28:32 -7.42 -4.55 -531.549863 2 1 Converged after 29 iterations. Dipole moment: (-79.981766, -50.593296, -0.604851) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.357683 Potential: -589.202782 External: +0.000000 XC: -394.181585 Entropy (-ST): -1.867011 Local: +24.410327 -------------------------- Free energy: -532.483369 Extrapolated: -531.549863 Dipole-layer corrected work functions: 5.682400, 7.517466 eV Fermi level: -6.59993 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.70060 0.48825 0 337 -6.65997 0.43049 0 338 -6.61088 0.35156 0 339 -6.56412 0.27427 1 336 -6.65646 0.42512 1 337 -6.60824 0.34717 1 338 -6.59688 0.32825 1 339 -6.53821 0.23361 No gap Forces in eV/Ang: 0 O -0.00077 -0.00256 -0.32201 1 O 0.00032 0.00560 0.46660 2 O -0.45566 0.00025 -0.65986 3 O 0.45844 0.00019 -0.65797 4 O 0.01765 -0.03837 -0.20306 5 O -0.05670 -0.02535 0.41135 6 O -0.02773 -0.00448 -0.03852 7 O 0.02193 -0.00314 -0.05921 8 O -0.25371 -0.19549 -0.25564 9 O 0.04902 -0.39263 0.15164 10 O -0.04546 -0.00101 0.00288 11 O 0.00389 -0.00656 -0.03836 12 O -0.40018 -0.19940 0.10608 13 O 0.87421 -0.82665 0.65746 14 O -0.00205 0.00649 -0.32714 15 O 0.00030 0.01400 0.44793 16 O -0.45649 -0.00020 -0.65694 17 O 0.45727 -0.00111 -0.65696 18 O 0.00602 -0.07014 0.01579 19 O -0.05776 0.02459 0.38523 20 O -0.04180 -0.00287 -0.00863 21 O 0.04105 0.00625 -0.01314 22 O -0.25031 0.15560 -0.18667 23 O -0.08920 0.18411 -1.62334 24 O -0.05153 0.00247 -0.02149 25 O 0.06575 0.02055 -0.08144 26 O -0.47385 0.26516 0.06585 27 O 1.17309 0.01759 0.21015 28 O -1.17264 -0.09953 -0.14916 29 O -0.00148 -0.00448 -0.33063 30 O -0.00595 -0.01579 0.48856 31 O -0.45649 -0.00023 -0.65837 32 O 0.45685 0.00113 -0.65808 33 O -0.05414 0.09286 0.06626 34 O -0.06681 0.00183 0.35275 35 O -0.02848 0.00635 -0.04168 36 O 0.03036 -0.00339 -0.04350 37 O -0.06276 0.02471 -0.07548 38 O 0.05190 -0.02686 -1.58137 39 O -0.04234 -0.00413 0.00986 40 O 0.05577 -0.01908 -0.04007 41 O 0.10241 -0.08785 -0.14171 42 O 0.83176 0.81212 0.55535 43 O -0.68202 1.05518 0.45082 44 O -0.00201 -0.00008 1.43235 45 O -0.00259 0.00126 1.41575 46 O 0.00092 0.00063 1.41131 47 Ru -0.00198 0.00052 1.64035 48 Ru -0.00044 0.01531 -2.39086 49 Ru -0.00277 -0.01747 0.39842 50 Ru 0.01980 -0.01675 -0.35763 51 Ru -0.01618 -0.00402 0.01784 52 Ru 0.16153 0.21793 0.41896 53 Ru -0.51892 -0.17781 -3.11062 54 Ru 0.52342 0.02009 -0.32555 55 Ru -0.00212 -0.00308 1.63366 56 Ru 0.00085 0.00047 -2.36753 57 Ru 0.00040 -0.06580 0.28609 58 Ru 0.01278 -0.02573 -0.35575 59 Ru -0.00460 0.01302 0.03905 60 Ru 0.10468 -0.11431 0.28143 61 Ru 0.20675 -0.00362 0.32462 62 Ru -0.00159 0.00287 1.63331 63 Ru 0.00038 -0.01814 -2.39502 64 Ru 0.02194 0.07012 0.32765 65 Ru 0.01078 0.04366 -0.36175 66 Ru 0.06442 -0.01450 0.02653 67 Ru 0.09120 -0.07394 0.36186 68 Ru 0.07013 0.08464 0.34024 69 O -0.00610 0.15376 0.06962 70 O 0.30544 0.20224 0.59285 71 O -0.75419 -1.54731 0.20477 72 Ti 0.24708 -0.45177 1.33742 73 Ti -0.10024 0.95865 1.21023 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O TiO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192530 -0.001513 20.166098 ( 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 0.061929 0.029186 23.371324 ( 0.0000, 0.0000, 0.0000) 9 O 3.183910 0.021848 22.721602 ( 0.0000, 0.0000, 0.0000) 10 O 1.242980 1.554364 21.387879 ( 0.0000, 0.0000, 0.0000) 11 O 5.148351 1.554214 21.420541 ( 0.0000, 0.0000, 0.0000) 12 O 0.123682 0.003865 25.785222 ( 0.0000, 0.0000, 0.0000) 13 O 4.486688 1.533364 24.608975 ( 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 3.192283 3.107122 20.171775 ( 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 0.062113 3.078170 23.372944 ( 0.0000, 0.0000, 0.0000) 23 O 3.179908 3.081022 22.672713 ( 0.0000, 0.0000, 0.0000) 24 O 1.234916 4.663128 21.408373 ( 0.0000, 0.0000, 0.0000) 25 O 5.145840 4.651169 21.430110 ( 0.0000, 0.0000, 0.0000) 26 O 0.123074 3.105851 25.786896 ( 0.0000, 0.0000, 0.0000) 27 O 4.483904 4.641377 24.597086 ( 0.0000, 0.0000, 0.0000) 28 O 1.965688 4.680655 24.610971 ( 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 3.202805 6.219883 20.183089 ( 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 0.010641 6.218490 23.363111 ( 0.0000, 0.0000, 0.0000) 38 O 3.193786 6.216334 22.669361 ( 0.0000, 0.0000, 0.0000) 39 O 1.235139 7.771919 21.409034 ( 0.0000, 0.0000, 0.0000) 40 O 5.145618 7.783931 21.431026 ( 0.0000, 0.0000, 0.0000) 41 O 0.005577 6.214616 25.809965 ( 0.0000, 0.0000, 0.0000) 42 O 4.473076 7.814694 24.608020 ( 0.0000, 0.0000, 0.0000) 43 O 1.979833 7.778950 24.628877 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000540 0.005041 21.424920 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186691 1.561855 21.446801 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.228481 0.013445 24.682161 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.044999 1.556714 24.728277 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000180 3.103997 21.425267 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187317 4.664678 21.459038 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.034211 4.672982 24.686231 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009975 6.217235 21.416711 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186816 7.764564 21.461182 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.031001 7.762440 24.685524 ( 0.0000, 0.0000, 0.0000) 69 O 3.253471 6.213580 26.529159 ( 0.0000, 0.0000, 0.0000) 70 O 2.903845 2.827705 26.412663 ( 0.0000, 0.0000, 0.0000) 71 O 1.976036 1.542394 24.620298 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.212382 6.204147 24.865741 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.240669 3.120350 24.789107 ( 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 06:30:54 -1.73 +inf -535.235554 3 1 iter: 2 06:31:53 -0.91 -1.86 -738.604913 37 1 iter: 3 06:32:52 -1.36 -1.02 -539.908947 36 1 iter: 4 06:33:50 -1.68 -1.65 -532.275137 4 1 iter: 5 06:34:47 -2.32 -2.34 -532.035553 4 1 iter: 6 06:35:37 -2.97 -2.64 -531.974252 3 1 iter: 7 06:36:27 -3.41 -2.71 -531.933903 3 1 iter: 8 06:37:18 -3.70 -3.05 -531.926794 3 1 iter: 9 06:38:08 -3.96 -3.08 -531.921228 3 1 iter: 10 06:38:59 -4.39 -3.07 -531.921222 2 1 iter: 11 06:39:49 -4.44 -3.29 -531.918406 2 1 iter: 12 06:40:40 -4.43 -3.22 -531.918773 3 1 iter: 13 06:41:30 -4.36 -3.07 -531.920257 3 1 iter: 14 06:42:20 -4.74 -3.55 -531.922754 3 1 iter: 15 06:43:11 -5.25 -3.37 -531.919056 2 1 iter: 16 06:44:01 -5.50 -3.70 -531.920477 2 1 iter: 17 06:44:52 -5.41 -3.51 -531.918215 2 1 iter: 18 06:45:42 -5.34 -3.81 -531.915911 2 1 iter: 19 06:46:32 -6.03 -3.71 -531.917315 2 1 iter: 20 06:47:23 -5.98 -4.00 -531.916307 2 1 iter: 21 06:48:13 -6.20 -3.90 -531.916361 2 1 iter: 22 06:49:04 -6.35 -3.88 -531.917134 2 1 iter: 23 06:49:54 -6.66 -4.29 -531.916829 2 1 iter: 24 06:50:44 -7.01 -4.15 -531.916846 2 1 iter: 25 06:51:35 -6.92 -4.30 -531.917119 2 1 iter: 26 06:52:25 -7.66 -4.87 -531.917118 2 1 Converged after 26 iterations. Dipole moment: (-80.030933, -49.665382, -0.601234) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.764630 Potential: -591.203473 External: +0.000000 XC: -394.947538 Entropy (-ST): -1.858577 Local: +24.398553 -------------------------- Free energy: -532.846406 Extrapolated: -531.917118 Dipole-layer corrected work functions: 5.682392, 7.506483 eV Fermi level: -6.59444 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.69736 0.49117 0 337 -6.65172 0.42627 0 338 -6.60657 0.35353 0 339 -6.55451 0.26765 1 336 -6.64697 0.41893 1 337 -6.60248 0.34673 1 338 -6.59054 0.32684 1 339 -6.53453 0.23637 No gap Forces in eV/Ang: 0 O -0.00082 -0.00228 -0.32289 1 O 0.00063 0.00543 0.46922 2 O -0.45554 -0.00000 -0.66044 3 O 0.45796 -0.00005 -0.65876 4 O 0.02762 -0.01868 -0.14959 5 O -0.05447 -0.02258 0.41675 6 O -0.02482 -0.00449 -0.04443 7 O 0.02002 -0.00312 -0.06535 8 O -0.21340 -0.16735 -0.20856 9 O 0.03364 -0.30706 0.02017 10 O -0.03110 -0.00928 0.02425 11 O 0.01637 -0.01072 -0.02048 12 O -0.39337 -0.14502 0.11760 13 O 0.52416 -0.65568 0.51254 14 O -0.00190 0.00768 -0.32580 15 O 0.00081 0.01625 0.46102 16 O -0.45621 -0.00026 -0.65650 17 O 0.45692 -0.00101 -0.65671 18 O 0.00945 -0.05166 0.03605 19 O -0.05505 0.02092 0.38721 20 O -0.04475 -0.00148 -0.00633 21 O 0.04476 0.00697 -0.01118 22 O -0.20096 0.12373 -0.15325 23 O -0.06201 0.20450 -1.12873 24 O -0.05041 0.00300 -0.02083 25 O 0.08432 0.01859 -0.07732 26 O -0.45107 0.20759 0.06699 27 O 0.78014 -0.00047 0.21077 28 O -0.70227 -0.08897 -0.14507 29 O -0.00138 -0.00622 -0.32925 30 O -0.00481 -0.01760 0.49645 31 O -0.45627 0.00008 -0.65897 32 O 0.45656 0.00123 -0.65883 33 O -0.04840 0.06876 0.06580 34 O -0.06264 0.00299 0.35635 35 O -0.02669 0.00471 -0.04776 36 O 0.02897 -0.00448 -0.05039 37 O -0.04798 0.03449 -0.05505 38 O 0.01265 -0.02209 -1.13165 39 O -0.03208 0.00101 0.01526 40 O 0.06178 -0.01652 -0.03270 41 O 0.10020 -0.05934 -0.06679 42 O 0.54005 0.61638 0.45038 43 O -0.42062 0.83039 0.34485 44 O -0.00159 -0.00038 1.43695 45 O -0.00219 0.00084 1.41613 46 O 0.00132 0.00147 1.41178 47 Ru -0.00190 0.00045 1.64083 48 Ru -0.00059 0.02008 -2.39422 49 Ru -0.00466 -0.01867 0.41654 50 Ru 0.01967 -0.01750 -0.35714 51 Ru -0.01340 -0.01245 -0.03782 52 Ru 0.11677 0.06526 0.11187 53 Ru -0.31148 -0.11890 -2.50108 54 Ru 0.33667 -0.03034 -0.21306 55 Ru -0.00200 -0.00325 1.63261 56 Ru 0.00019 0.00086 -2.36873 57 Ru -0.00188 -0.08251 0.28836 58 Ru 0.01207 -0.02427 -0.35773 59 Ru -0.00503 0.01369 -0.00029 60 Ru 0.07816 -0.08117 0.03500 61 Ru 0.13104 -0.01754 0.25460 62 Ru -0.00161 0.00313 1.63243 63 Ru -0.00037 -0.02333 -2.39668 64 Ru 0.01795 0.08474 0.33839 65 Ru 0.01089 0.04314 -0.36190 66 Ru 0.05139 -0.00786 0.01349 67 Ru 0.07673 -0.02060 0.07911 68 Ru 0.03713 0.10917 0.31745 69 O -0.00608 0.13931 0.29357 70 O 0.34992 0.23846 0.52873 71 O -0.44049 -1.24043 0.08420 72 Ti 0.21802 -0.23577 0.91927 73 Ti -0.13248 0.56317 1.00703 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O TiO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192992 -0.001773 20.163792 ( 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 0.058527 0.026508 23.368009 ( 0.0000, 0.0000, 0.0000) 9 O 3.184427 0.017010 22.721897 ( 0.0000, 0.0000, 0.0000) 10 O 1.242506 1.554203 21.388317 ( 0.0000, 0.0000, 0.0000) 11 O 5.148632 1.554036 21.420252 ( 0.0000, 0.0000, 0.0000) 12 O 0.117343 0.001608 25.787121 ( 0.0000, 0.0000, 0.0000) 13 O 4.494546 1.523051 24.617097 ( 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 3.192443 3.106317 20.172421 ( 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 0.058929 3.080142 23.370514 ( 0.0000, 0.0000, 0.0000) 23 O 3.178943 3.084327 22.655307 ( 0.0000, 0.0000, 0.0000) 24 O 1.234100 4.663177 21.408050 ( 0.0000, 0.0000, 0.0000) 25 O 5.147234 4.651466 21.428877 ( 0.0000, 0.0000, 0.0000) 26 O 0.115841 3.109147 25.788006 ( 0.0000, 0.0000, 0.0000) 27 O 4.495821 4.641337 24.600498 ( 0.0000, 0.0000, 0.0000) 28 O 1.955038 4.679214 24.608631 ( 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 3.202033 6.220961 20.184203 ( 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 0.009889 6.219060 23.362240 ( 0.0000, 0.0000, 0.0000) 38 O 3.193981 6.215985 22.651643 ( 0.0000, 0.0000, 0.0000) 39 O 1.234631 7.771945 21.409303 ( 0.0000, 0.0000, 0.0000) 40 O 5.146631 7.783670 21.430520 ( 0.0000, 0.0000, 0.0000) 41 O 0.007195 6.213690 25.809007 ( 0.0000, 0.0000, 0.0000) 42 O 4.481354 7.824395 24.615162 ( 0.0000, 0.0000, 0.0000) 43 O 1.973457 7.792037 24.634316 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000757 0.004819 21.424204 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188507 1.562592 21.448040 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223759 0.011586 24.642484 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050183 1.556081 24.725005 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000264 3.104231 21.425169 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188538 4.663449 21.459151 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.036251 4.672685 24.690216 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009166 6.217109 21.416886 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188035 7.764325 21.461977 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.031542 7.764269 24.690618 ( 0.0000, 0.0000, 0.0000) 69 O 3.253358 6.215814 26.534283 ( 0.0000, 0.0000, 0.0000) 70 O 2.909611 2.831630 26.420787 ( 0.0000, 0.0000, 0.0000) 71 O 1.969508 1.522872 24.621515 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.215852 6.200735 24.879981 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.238424 3.128714 24.805291 ( 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 06:54:36 -1.79 +inf -533.650885 3 1 iter: 2 06:55:37 -1.32 -2.03 -634.928710 36 1 iter: 3 06:56:39 -1.64 -1.20 -532.947315 36 1 iter: 4 06:57:40 -2.21 -2.15 -532.255587 4 1 iter: 5 06:58:41 -2.86 -2.64 -532.188552 3 1 iter: 6 06:59:39 -3.27 -2.92 -532.191107 3 1 iter: 7 07:00:38 -3.90 -3.03 -532.177529 3 1 iter: 8 07:01:36 -4.02 -3.21 -532.172096 2 1 iter: 9 07:02:35 -4.25 -3.26 -532.171817 3 1 iter: 10 07:03:33 -4.46 -3.31 -532.173035 2 1 iter: 11 07:04:32 -4.97 -3.09 -532.170655 3 1 iter: 12 07:05:31 -4.52 -3.38 -532.213094 3 1 iter: 13 07:06:30 -4.67 -2.88 -532.170215 3 1 iter: 14 07:07:29 -5.04 -3.56 -532.171674 2 1 iter: 15 07:08:27 -5.30 -3.87 -532.172039 2 1 iter: 16 07:09:26 -5.80 -3.89 -532.171333 2 1 iter: 17 07:10:24 -5.93 -3.86 -532.173189 2 1 iter: 18 07:11:23 -6.12 -3.66 -532.172411 3 1 iter: 19 07:12:22 -5.97 -3.95 -532.169246 3 1 iter: 20 07:13:20 -6.04 -3.57 -532.171767 3 1 iter: 21 07:14:19 -6.32 -4.13 -532.171133 2 1 iter: 22 07:15:17 -6.34 -4.25 -532.171327 2 1 iter: 23 07:16:16 -6.65 -4.58 -532.171471 2 1 iter: 24 07:17:15 -6.73 -4.35 -532.171144 2 1 iter: 25 07:18:13 -7.25 -4.36 -532.171143 2 1 iter: 26 07:19:12 -7.37 -4.59 -532.171791 2 1 iter: 27 07:20:11 -7.51 -4.49 -532.171195 2 1 Converged after 27 iterations. Dipole moment: (-79.937109, -48.765428, -0.598508) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +433.607198 Potential: -593.544498 External: +0.000000 XC: -395.689775 Entropy (-ST): -1.853883 Local: +24.382822 -------------------------- Free energy: -533.098136 Extrapolated: -532.171195 Dipole-layer corrected work functions: 5.682727, 7.498549 eV Fermi level: -6.59064 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.69475 0.49272 0 337 -6.64410 0.42037 0 338 -6.60451 0.35641 0 339 -6.55040 0.26716 1 336 -6.63916 0.41265 1 337 -6.59793 0.34548 1 338 -6.58577 0.32522 1 339 -6.53290 0.23970 No gap Forces in eV/Ang: 0 O -0.00090 -0.00201 -0.32462 1 O 0.00078 0.00539 0.46991 2 O -0.45672 -0.00029 -0.66022 3 O 0.45878 -0.00030 -0.65876 4 O 0.03473 -0.00950 -0.11810 5 O -0.05226 -0.02002 0.41686 6 O -0.02279 -0.00413 -0.04867 7 O 0.01899 -0.00292 -0.06926 8 O -0.18392 -0.14890 -0.16294 9 O 0.03031 -0.24241 -0.21312 10 O -0.02254 -0.01690 0.03321 11 O 0.02413 -0.01532 -0.01468 12 O -0.40111 -0.10220 0.13298 13 O 0.28980 -0.52240 0.39188 14 O -0.00177 0.00834 -0.32509 15 O 0.00120 0.01825 0.47048 16 O -0.45740 -0.00031 -0.65551 17 O 0.45802 -0.00089 -0.65588 18 O 0.01209 -0.03765 0.02566 19 O -0.05225 0.01696 0.38563 20 O -0.04811 -0.00017 -0.00282 21 O 0.04874 0.00759 -0.00792 22 O -0.15603 0.09119 -0.11657 23 O -0.04066 0.18066 -0.74192 24 O -0.04522 0.00376 -0.02599 25 O 0.09070 0.01836 -0.07732 26 O -0.44069 0.14646 0.04712 27 O 0.40958 0.00443 0.18306 28 O -0.31115 -0.04172 -0.11228 29 O -0.00127 -0.00733 -0.32845 30 O -0.00373 -0.01918 0.50112 31 O -0.45730 0.00042 -0.65878 32 O 0.45758 0.00140 -0.65879 33 O -0.04200 0.04531 0.02765 34 O -0.05841 0.00410 0.35803 35 O -0.02534 0.00285 -0.05188 36 O 0.02804 -0.00549 -0.05512 37 O -0.03392 0.04345 -0.02630 38 O 0.04204 -0.02477 -0.75040 39 O -0.01979 0.00542 0.00967 40 O 0.06024 -0.01521 -0.03483 41 O 0.09888 -0.03350 -0.02167 42 O 0.27400 0.43156 0.34638 43 O -0.20261 0.57672 0.22040 44 O -0.00117 -0.00052 1.43809 45 O -0.00188 0.00017 1.41388 46 O 0.00154 0.00236 1.40973 47 Ru -0.00179 0.00053 1.64321 48 Ru -0.00061 0.02401 -2.39835 49 Ru -0.00604 -0.01891 0.41328 50 Ru 0.01937 -0.01697 -0.36146 51 Ru -0.00727 -0.01663 -0.06843 52 Ru 0.07815 -0.00590 -0.10129 53 Ru -0.12696 -0.08941 -1.75302 54 Ru 0.15826 -0.05997 -0.12833 55 Ru -0.00189 -0.00380 1.63350 56 Ru -0.00024 0.00113 -2.36989 57 Ru -0.00363 -0.09636 0.28171 58 Ru 0.01160 -0.02236 -0.36247 59 Ru -0.00240 0.00993 -0.01957 60 Ru 0.05442 -0.05028 -0.12841 61 Ru 0.06422 -0.02536 0.18377 62 Ru -0.00157 0.00360 1.63348 63 Ru -0.00097 -0.02755 -2.39950 64 Ru 0.01392 0.09757 0.33812 65 Ru 0.01075 0.04088 -0.36626 66 Ru 0.04192 0.00017 0.01491 67 Ru 0.06211 -0.00629 -0.12793 68 Ru 0.01743 0.12296 0.27800 69 O 0.00426 0.12856 0.39492 70 O 0.37990 0.29240 0.59253 71 O -0.19912 -0.88212 -0.02031 72 Ti 0.18763 -0.10178 0.65103 73 Ti -0.16023 0.27289 0.83860 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ti Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193718 -0.001999 20.161175 ( 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 0.054489 0.023252 23.364376 ( 0.0000, 0.0000, 0.0000) 9 O 3.185087 0.011618 22.718024 ( 0.0000, 0.0000, 0.0000) 10 O 1.242000 1.553862 21.389009 ( 0.0000, 0.0000, 0.0000) 11 O 5.149128 1.553720 21.419925 ( 0.0000, 0.0000, 0.0000) 12 O 0.108749 -0.000708 25.789928 ( 0.0000, 0.0000, 0.0000) 13 O 4.501409 1.511460 24.625874 ( 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 3.192695 3.105469 20.173011 ( 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 0.055446 3.082199 23.367905 ( 0.0000, 0.0000, 0.0000) 23 O 3.178008 3.088264 22.638303 ( 0.0000, 0.0000, 0.0000) 24 O 1.233113 4.663256 21.407510 ( 0.0000, 0.0000, 0.0000) 25 O 5.149166 4.651861 21.427219 ( 0.0000, 0.0000, 0.0000) 26 O 0.106351 3.112474 25.789081 ( 0.0000, 0.0000, 0.0000) 27 O 4.505635 4.641417 24.604509 ( 0.0000, 0.0000, 0.0000) 28 O 1.947248 4.678180 24.606127 ( 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 3.201113 6.222001 20.184919 ( 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 0.009121 6.219967 23.361591 ( 0.0000, 0.0000, 0.0000) 38 O 3.194819 6.215460 22.634413 ( 0.0000, 0.0000, 0.0000) 39 O 1.234170 7.772049 21.409530 ( 0.0000, 0.0000, 0.0000) 40 O 5.147932 7.783340 21.429781 ( 0.0000, 0.0000, 0.0000) 41 O 0.009323 6.212894 25.808416 ( 0.0000, 0.0000, 0.0000) 42 O 4.487988 7.834197 24.622903 ( 0.0000, 0.0000, 0.0000) 43 O 1.968497 7.805142 24.639408 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000932 0.004471 21.422814 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190294 1.562642 21.446435 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220511 0.009574 24.602667 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.054093 1.554856 24.722010 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000323 3.104459 21.424793 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189774 4.662292 21.456831 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.037830 4.672165 24.694356 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.008239 6.217087 21.417196 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189410 7.764153 21.459796 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.031969 7.766879 24.696700 ( 0.0000, 0.0000, 0.0000) 69 O 3.253416 6.218607 26.542491 ( 0.0000, 0.0000, 0.0000) 70 O 2.917702 2.837766 26.433241 ( 0.0000, 0.0000, 0.0000) 71 O 1.964584 1.502933 24.621385 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.219965 6.198190 24.894732 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.235043 3.135354 24.823847 ( 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 07:22:33 -1.77 +inf -534.483799 3 1 iter: 2 07:23:32 -1.18 -1.96 -668.398324 36 1 iter: 3 07:24:31 -1.52 -1.12 -534.723798 32 1 iter: 4 07:25:29 -1.99 -1.90 -532.461012 3 1 iter: 5 07:26:27 -2.63 -2.66 -532.412684 3 1 iter: 6 07:27:26 -3.29 -2.79 -532.373892 3 1 iter: 7 07:28:25 -3.67 -3.00 -532.372923 3 1 iter: 8 07:29:23 -4.06 -3.08 -532.356483 3 1 iter: 9 07:30:20 -4.33 -3.10 -532.371213 2 1 iter: 10 07:31:11 -4.44 -3.07 -532.360622 2 1 iter: 11 07:32:01 -4.78 -2.98 -532.355108 2 1 iter: 12 07:32:52 -4.75 -3.29 -532.354878 2 1 iter: 13 07:33:42 -4.59 -3.26 -532.358427 3 1 iter: 14 07:34:33 -5.17 -3.64 -532.355708 2 1 iter: 15 07:35:23 -5.56 -3.86 -532.356471 3 1 iter: 16 07:36:13 -5.80 -3.83 -532.356654 3 1 iter: 17 07:37:04 -6.01 -3.81 -532.356656 2 1 iter: 18 07:37:54 -6.06 -3.93 -532.354688 2 1 iter: 19 07:38:44 -6.34 -3.85 -532.355701 2 1 iter: 20 07:39:35 -6.39 -4.20 -532.355181 2 1 iter: 21 07:40:25 -6.42 -4.12 -532.355069 2 1 iter: 22 07:41:16 -6.79 -3.91 -532.355234 2 1 iter: 23 07:42:06 -6.99 -4.21 -532.355272 2 1 iter: 24 07:42:56 -6.95 -4.17 -532.355190 2 1 iter: 25 07:43:47 -6.64 -4.20 -532.357287 2 1 iter: 26 07:44:38 -6.76 -4.01 -532.355488 2 1 iter: 27 07:45:38 -7.45 -4.46 -532.355578 2 1 Converged after 27 iterations. Dipole moment: (-79.636268, -47.748566, -0.597153) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +436.656553 Potential: -596.037021 External: +0.000000 XC: -396.404132 Entropy (-ST): -1.850896 Local: +24.354469 -------------------------- Free energy: -533.281026 Extrapolated: -532.355578 Dipole-layer corrected work functions: 5.683026, 7.494738 eV Fermi level: -6.58888 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.69384 0.49380 0 337 -6.63829 0.41405 0 338 -6.60497 0.36009 0 339 -6.54939 0.26836 1 336 -6.63293 0.40558 1 337 -6.59413 0.34208 1 338 -6.58306 0.32364 1 339 -6.53398 0.24406 No gap Forces in eV/Ang: 0 O -0.00093 -0.00181 -0.32563 1 O 0.00076 0.00520 0.46949 2 O -0.45727 -0.00041 -0.66063 3 O 0.45895 -0.00038 -0.65940 4 O 0.03840 -0.00352 -0.09525 5 O -0.04956 -0.01740 0.41363 6 O -0.02077 -0.00338 -0.05142 7 O 0.01787 -0.00259 -0.07106 8 O -0.17019 -0.14176 -0.11696 9 O 0.03928 -0.17813 -0.50326 10 O -0.01596 -0.02389 0.03431 11 O 0.02802 -0.01916 -0.01700 12 O -0.36458 -0.05690 0.16297 13 O 0.09654 -0.33189 0.26865 14 O -0.00164 0.00899 -0.32383 15 O 0.00142 0.02029 0.47855 16 O -0.45799 -0.00035 -0.65521 17 O 0.45848 -0.00076 -0.65569 18 O 0.01495 -0.02349 -0.00969 19 O -0.04897 0.01219 0.38163 20 O -0.05088 0.00113 0.00185 21 O 0.05198 0.00798 -0.00352 22 O -0.12940 0.07085 -0.08049 23 O -0.01945 0.16102 -0.48004 24 O -0.03497 0.00483 -0.03290 25 O 0.08615 0.02030 -0.07827 26 O -0.36759 0.06569 0.03644 27 O 0.11521 0.01116 0.17854 28 O 0.00156 0.00197 -0.08508 29 O -0.00117 -0.00833 -0.32706 30 O -0.00259 -0.02081 0.50420 31 O -0.45769 0.00055 -0.65920 32 O 0.45797 0.00134 -0.65936 33 O -0.03144 0.01979 -0.03626 34 O -0.05364 0.00565 0.35941 35 O -0.02350 0.00064 -0.05441 36 O 0.02660 -0.00643 -0.05810 37 O -0.02085 0.05048 0.00370 38 O 0.02223 -0.02103 -0.52493 39 O -0.00509 0.00824 -0.00319 40 O 0.05366 -0.01581 -0.04430 41 O 0.09554 -0.01053 0.00782 42 O 0.05988 0.27556 0.27787 43 O -0.02090 0.39175 0.15880 44 O -0.00076 -0.00072 1.43939 45 O -0.00170 -0.00015 1.41218 46 O 0.00170 0.00283 1.40824 47 Ru -0.00166 0.00054 1.64377 48 Ru -0.00047 0.02750 -2.40047 49 Ru -0.00668 -0.01848 0.39343 50 Ru 0.01887 -0.01526 -0.36656 51 Ru -0.00002 -0.01912 -0.08045 52 Ru 0.04204 -0.03322 -0.25072 53 Ru 0.01746 -0.07801 -1.00455 54 Ru -0.00153 -0.07592 -0.05084 55 Ru -0.00175 -0.00419 1.63280 56 Ru -0.00049 0.00146 -2.36920 57 Ru -0.00477 -0.10824 0.26744 58 Ru 0.01118 -0.01989 -0.36634 59 Ru 0.00168 0.00340 -0.02588 60 Ru 0.03276 -0.01747 -0.22776 61 Ru 0.00650 -0.02509 0.11572 62 Ru -0.00151 0.00398 1.63292 63 Ru -0.00149 -0.03134 -2.40061 64 Ru 0.00960 0.10861 0.32793 65 Ru 0.01033 0.03684 -0.37079 66 Ru 0.03204 0.00834 0.02718 67 Ru 0.04686 -0.01877 -0.27899 68 Ru 0.00567 0.12053 0.23070 69 O -0.00120 0.12561 0.45198 70 O 0.36209 0.30501 0.56070 71 O -0.04838 -0.60789 -0.11205 72 Ti 0.15238 0.00503 0.45840 73 Ti -0.16392 0.02243 0.71986 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ti Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194764 -0.002226 20.157970 ( 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 0.049219 0.018935 23.360299 ( 0.0000, 0.0000, 0.0000) 9 O 3.186192 0.005453 22.706976 ( 0.0000, 0.0000, 0.0000) 10 O 1.241417 1.553269 21.389930 ( 0.0000, 0.0000, 0.0000) 11 O 5.149863 1.553219 21.419393 ( 0.0000, 0.0000, 0.0000) 12 O 0.097785 -0.003029 25.794351 ( 0.0000, 0.0000, 0.0000) 13 O 4.507446 1.499261 24.635505 ( 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 3.193090 3.104572 20.173043 ( 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 0.051178 3.084621 23.365036 ( 0.0000, 0.0000, 0.0000) 23 O 3.177126 3.093219 22.619622 ( 0.0000, 0.0000, 0.0000) 24 O 1.231978 4.663384 21.406626 ( 0.0000, 0.0000, 0.0000) 25 O 5.151670 4.652441 21.424930 ( 0.0000, 0.0000, 0.0000) 26 O 0.094870 3.115436 25.790310 ( 0.0000, 0.0000, 0.0000) 27 O 4.513729 4.641693 24.609874 ( 0.0000, 0.0000, 0.0000) 28 O 1.942240 4.677651 24.603262 ( 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 3.200065 6.222936 20.184566 ( 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 0.008316 6.221330 23.361290 ( 0.0000, 0.0000, 0.0000) 38 O 3.195573 6.214815 22.614903 ( 0.0000, 0.0000, 0.0000) 39 O 1.233827 7.772239 21.409561 ( 0.0000, 0.0000, 0.0000) 40 O 5.149554 7.782874 21.428564 ( 0.0000, 0.0000, 0.0000) 41 O 0.012153 6.212239 25.808086 ( 0.0000, 0.0000, 0.0000) 42 O 4.493150 7.844662 24.632199 ( 0.0000, 0.0000, 0.0000) 43 O 1.964994 7.819587 24.645244 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001024 0.003967 21.420783 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192067 1.562458 21.441788 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218686 0.006995 24.562792 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.056458 1.552996 24.719324 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000320 3.104626 21.424240 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191060 4.661304 21.452110 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.038903 4.671479 24.698741 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.007157 6.217219 21.417902 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190996 7.763574 21.454261 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.032371 7.770323 24.704057 ( 0.0000, 0.0000, 0.0000) 69 O 3.253394 6.222368 26.554436 ( 0.0000, 0.0000, 0.0000) 70 O 2.928242 2.846293 26.449868 ( 0.0000, 0.0000, 0.0000) 71 O 1.960352 1.480812 24.619514 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.224901 6.196500 24.911541 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.230463 3.140046 24.846849 ( 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 07:47:49 -1.71 +inf -534.321787 3 1 iter: 2 07:48:49 -1.25 -1.98 -651.659542 32 1 iter: 3 07:49:49 -1.54 -1.17 -533.723729 36 1 iter: 4 07:50:47 -2.09 -2.03 -532.555805 3 1 iter: 5 07:51:45 -2.72 -2.77 -532.524742 3 1 iter: 6 07:52:43 -3.21 -2.86 -532.528951 3 1 iter: 7 07:53:42 -3.85 -2.87 -532.497592 3 1 iter: 8 07:54:40 -4.04 -3.12 -532.490044 3 1 iter: 9 07:55:39 -4.32 -3.03 -532.506267 3 1 iter: 10 07:56:37 -4.36 -3.03 -532.493427 3 1 iter: 11 07:57:36 -4.81 -2.98 -532.487514 3 1 iter: 12 07:58:34 -4.72 -3.25 -532.487323 3 1 iter: 13 07:59:33 -4.66 -3.51 -532.491814 2 1 iter: 14 08:00:31 -5.34 -3.66 -532.489636 2 1 iter: 15 08:01:30 -5.52 -3.80 -532.491440 3 1 iter: 16 08:02:28 -5.67 -3.68 -532.487342 2 1 iter: 17 08:03:26 -5.64 -3.42 -532.491211 2 1 iter: 18 08:04:25 -5.98 -3.71 -532.489424 2 1 iter: 19 08:05:24 -6.20 -4.06 -532.488840 2 1 iter: 20 08:06:22 -6.23 -4.12 -532.489003 2 1 iter: 21 08:07:21 -6.59 -4.18 -532.489446 2 1 iter: 22 08:08:19 -6.63 -4.22 -532.488525 2 1 iter: 23 08:09:18 -7.10 -4.25 -532.489206 2 1 iter: 24 08:10:16 -6.96 -4.43 -532.488929 2 1 iter: 25 08:11:15 -6.89 -4.68 -532.488624 2 1 iter: 26 08:12:13 -7.13 -4.36 -532.488953 2 1 iter: 27 08:13:12 -7.23 -4.82 -532.489091 2 1 iter: 28 08:14:11 -7.71 -4.65 -532.488983 2 1 Converged after 28 iterations. Dipole moment: (-79.041976, -46.530322, -0.596887) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +440.010246 Potential: -598.764861 External: +0.000000 XC: -397.125056 Entropy (-ST): -1.848192 Local: +24.314785 -------------------------- Free energy: -533.413078 Extrapolated: -532.488983 Dipole-layer corrected work functions: 5.682376, 7.493279 eV Fermi level: -6.58783 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.69365 0.49490 0 337 -6.63333 0.40789 0 338 -6.60678 0.36483 0 339 -6.54863 0.26882 1 336 -6.62691 0.39766 1 337 -6.58970 0.33646 1 338 -6.58039 0.32094 1 339 -6.53668 0.24989 No gap Forces in eV/Ang: 0 O -0.00094 -0.00166 -0.32614 1 O 0.00054 0.00487 0.46533 2 O -0.45754 -0.00078 -0.66010 3 O 0.45881 -0.00070 -0.65915 4 O 0.03659 0.00011 -0.07914 5 O -0.04611 -0.01429 0.40540 6 O -0.01901 -0.00265 -0.05294 7 O 0.01711 -0.00253 -0.07084 8 O -0.15510 -0.13002 -0.03816 9 O 0.05605 -0.09125 -0.74032 10 O -0.00859 -0.02785 0.02880 11 O 0.02946 -0.01952 -0.02590 12 O -0.25892 -0.00071 0.21375 13 O -0.09625 -0.24009 0.15823 14 O -0.00150 0.00953 -0.32186 15 O 0.00149 0.02168 0.48328 16 O -0.45839 -0.00042 -0.65400 17 O 0.45871 -0.00065 -0.65454 18 O 0.01795 -0.00370 -0.07116 19 O -0.04504 0.00595 0.37503 20 O -0.05336 0.00232 0.00724 21 O 0.05480 0.00800 0.00162 22 O -0.10668 0.05347 -0.03219 23 O 0.00871 0.09062 -0.13837 24 O -0.02014 0.00574 -0.03840 25 O 0.06935 0.02389 -0.07700 26 O -0.22657 -0.01640 0.03575 27 O -0.17618 0.02885 0.17769 28 O 0.24270 0.02919 -0.05464 29 O -0.00111 -0.00906 -0.32471 30 O -0.00140 -0.02187 0.50356 31 O -0.45781 0.00095 -0.65868 32 O 0.45809 0.00152 -0.65900 33 O -0.01652 -0.01324 -0.11953 34 O -0.04819 0.00807 0.36175 35 O -0.02162 -0.00146 -0.05563 36 O 0.02513 -0.00682 -0.05951 37 O -0.00830 0.05475 0.03994 38 O 0.02426 -0.01672 -0.17781 39 O 0.01208 0.00810 -0.02175 40 O 0.03983 -0.02122 -0.05844 41 O 0.08766 0.00911 0.02894 42 O -0.10915 0.09892 0.20872 43 O 0.14161 0.13610 0.05448 44 O -0.00032 -0.00083 1.44488 45 O -0.00161 -0.00064 1.41439 46 O 0.00180 0.00331 1.41065 47 Ru -0.00148 0.00060 1.64594 48 Ru -0.00021 0.03025 -2.39858 49 Ru -0.00659 -0.01699 0.35765 50 Ru 0.01789 -0.01246 -0.37342 51 Ru 0.00751 -0.02147 -0.07729 52 Ru 0.01017 -0.02869 -0.35901 53 Ru 0.14100 -0.05194 -0.16965 54 Ru -0.13149 -0.08273 0.01773 55 Ru -0.00159 -0.00486 1.63386 56 Ru -0.00056 0.00190 -2.36489 57 Ru -0.00526 -0.11838 0.24443 58 Ru 0.01072 -0.01668 -0.36967 59 Ru 0.00628 -0.00320 -0.02315 60 Ru 0.01284 0.00900 -0.29475 61 Ru -0.03033 -0.02324 0.05620 62 Ru -0.00142 0.00461 1.63400 63 Ru -0.00191 -0.03438 -2.39779 64 Ru 0.00513 0.11764 0.30561 65 Ru 0.00943 0.03088 -0.37628 66 Ru 0.02346 0.01449 0.04437 67 Ru 0.03087 -0.03979 -0.40126 68 Ru 0.00715 0.11313 0.17978 69 O -0.02760 0.09703 0.44620 70 O 0.32303 0.28834 0.57744 71 O 0.08213 -0.29481 -0.19972 72 Ti 0.11544 0.09201 0.32161 73 Ti -0.10747 -0.15704 0.52741 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ti Ru O O ORu O O Ru 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 3.196348 -0.002513 20.153315 ( 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 0.041331 0.012460 23.356016 ( 0.0000, 0.0000, 0.0000) 9 O 3.188409 -0.001921 22.682933 ( 0.0000, 0.0000, 0.0000) 10 O 1.240683 1.552231 21.391188 ( 0.0000, 0.0000, 0.0000) 11 O 5.151044 1.552420 21.418284 ( 0.0000, 0.0000, 0.0000) 12 O 0.083435 -0.005183 25.802678 ( 0.0000, 0.0000, 0.0000) 13 O 4.512032 1.482640 24.647633 ( 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 3.193788 3.103686 20.171353 ( 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 0.045071 3.087954 23.361834 ( 0.0000, 0.0000, 0.0000) 23 O 3.176488 3.099086 22.599057 ( 0.0000, 0.0000, 0.0000) 24 O 1.230609 4.663610 21.405071 ( 0.0000, 0.0000, 0.0000) 25 O 5.155114 4.653452 21.421360 ( 0.0000, 0.0000, 0.0000) 26 O 0.080678 3.117828 25.792178 ( 0.0000, 0.0000, 0.0000) 27 O 4.518821 4.642635 24.618251 ( 0.0000, 0.0000, 0.0000) 28 O 1.940656 4.677618 24.599619 ( 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 3.198826 6.223516 20.181658 ( 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 0.007388 6.223580 23.361810 ( 0.0000, 0.0000, 0.0000) 38 O 3.196796 6.213917 22.593322 ( 0.0000, 0.0000, 0.0000) 39 O 1.233759 7.772530 21.409078 ( 0.0000, 0.0000, 0.0000) 40 O 5.151707 7.781993 21.426247 ( 0.0000, 0.0000, 0.0000) 41 O 0.016379 6.211738 25.808066 ( 0.0000, 0.0000, 0.0000) 42 O 4.496816 7.856377 24.644959 ( 0.0000, 0.0000, 0.0000) 43 O 1.963728 7.835464 24.651659 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000957 0.003127 21.417755 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194007 1.562520 21.431888 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219053 0.003594 24.522939 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.056692 1.549992 24.716902 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000183 3.104694 21.423516 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192549 4.660444 21.443170 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.039591 4.670467 24.704037 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.005683 6.217600 21.419522 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193052 7.762001 21.442525 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033074 7.775466 24.714194 ( 0.0000, 0.0000, 0.0000) 69 O 3.252664 6.227521 26.572760 ( 0.0000, 0.0000, 0.0000) 70 O 2.943610 2.859183 26.476648 ( 0.0000, 0.0000, 0.0000) 71 O 1.956904 1.454413 24.614244 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.231649 6.195979 24.934526 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.224850 3.142874 24.877752 ( 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 08:16:21 -1.54 +inf -532.899903 3 1 iter: 2 08:17:18 -1.96 -2.35 -552.456702 3 1 iter: 3 08:18:09 -2.26 -1.49 -532.773241 3 1 iter: 4 08:19:00 -3.04 -2.56 -532.635914 3 1 iter: 5 08:19:50 -3.40 -2.69 -532.620282 3 1 iter: 6 08:20:41 -3.78 -2.92 -532.609528 3 1 iter: 7 08:21:32 -3.87 -2.96 -532.594568 3 1 iter: 8 08:22:22 -3.90 -3.24 -532.588053 2 1 iter: 9 08:23:12 -4.24 -3.15 -532.596203 2 1 iter: 10 08:24:03 -4.39 -3.19 -532.588961 3 1 iter: 11 08:24:53 -4.37 -3.42 -532.588740 3 1 iter: 12 08:25:43 -4.97 -3.11 -532.587775 2 1 iter: 13 08:26:34 -5.32 -3.30 -532.587415 3 1 iter: 14 08:27:24 -5.43 -3.59 -532.587339 2 1 iter: 15 08:28:14 -5.26 -3.42 -532.588173 2 1 iter: 16 08:29:05 -5.43 -3.81 -532.590211 2 1 iter: 17 08:29:55 -5.99 -3.91 -532.588622 2 1 iter: 18 08:30:46 -5.91 -4.02 -532.589893 2 1 iter: 19 08:31:36 -6.04 -4.09 -532.590627 2 1 iter: 20 08:32:26 -6.47 -3.90 -532.589498 2 1 iter: 21 08:33:25 -6.57 -4.15 -532.589746 2 1 iter: 22 08:34:26 -6.57 -4.24 -532.589706 2 1 iter: 23 08:35:26 -6.40 -4.29 -532.588802 2 1 iter: 24 08:36:26 -7.19 -4.39 -532.589152 2 1 iter: 25 08:37:26 -7.46 -4.53 -532.589263 2 1 Converged after 25 iterations. Dipole moment: (-77.973063, -44.964269, -0.598358) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +442.917964 Potential: -601.122231 External: +0.000000 XC: -397.738463 Entropy (-ST): -1.845292 Local: +24.276114 -------------------------- Free energy: -533.511909 Extrapolated: -532.589263 Dipole-layer corrected work functions: 5.682183, 7.497549 eV Fermi level: -6.58987 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.69527 0.49437 0 337 -6.63191 0.40240 0 338 -6.61254 0.37096 0 339 -6.54947 0.26690 1 336 -6.62401 0.38970 1 337 -6.58819 0.33054 1 338 -6.57725 0.31234 1 339 -6.54477 0.25942 No gap Forces in eV/Ang: 0 O -0.00083 -0.00163 -0.32667 1 O 0.00012 0.00396 0.45412 2 O -0.45768 -0.00120 -0.66030 3 O 0.45847 -0.00107 -0.65967 4 O 0.02457 0.00090 -0.09500 5 O -0.04063 -0.01010 0.39308 6 O -0.01708 -0.00217 -0.05552 7 O 0.01631 -0.00313 -0.07012 8 O -0.12497 -0.11362 0.06263 9 O 0.07583 -0.01080 -0.82537 10 O -0.00077 -0.02815 0.01377 11 O 0.02353 -0.01452 -0.04636 12 O -0.20471 0.01358 0.28944 13 O -0.29075 -0.04897 0.00305 14 O -0.00127 0.00980 -0.31953 15 O 0.00140 0.02203 0.48275 16 O -0.45865 -0.00047 -0.65363 17 O 0.45867 -0.00050 -0.65421 18 O 0.02262 0.01779 -0.16021 19 O -0.03913 -0.00281 0.36493 20 O -0.05402 0.00335 0.01044 21 O 0.05586 0.00733 0.00470 22 O -0.08762 0.04806 0.04400 23 O 0.01938 0.03486 0.13506 24 O 0.00111 0.00627 -0.04201 25 O 0.04024 0.02785 -0.08190 26 O -0.17246 -0.05319 0.06140 27 O -0.41147 0.02720 0.19934 28 O 0.39758 0.03390 0.00660 29 O -0.00092 -0.00935 -0.32146 30 O -0.00003 -0.02170 0.49615 31 O -0.45780 0.00141 -0.65885 32 O 0.45806 0.00170 -0.65937 33 O -0.00037 -0.04277 -0.22057 34 O -0.04060 0.01157 0.36482 35 O -0.01911 -0.00326 -0.05782 36 O 0.02308 -0.00622 -0.06127 37 O 0.00243 0.05133 0.07459 38 O 0.02961 -0.02002 0.01600 39 O 0.03005 0.00237 -0.04923 40 O 0.01738 -0.03306 -0.08586 41 O 0.08271 0.02388 0.01709 42 O -0.23118 -0.05699 0.04194 43 O 0.24900 -0.05858 -0.00723 44 O 0.00016 -0.00092 1.44807 45 O -0.00160 -0.00104 1.41526 46 O 0.00178 0.00369 1.41175 47 Ru -0.00123 0.00053 1.64681 48 Ru 0.00024 0.03207 -2.39832 49 Ru -0.00540 -0.01400 0.29250 50 Ru 0.01587 -0.00778 -0.38213 51 Ru 0.01339 -0.02566 -0.03808 52 Ru -0.01850 0.02702 -0.40236 53 Ru 0.28534 -0.02046 0.48234 54 Ru -0.21660 -0.08676 0.07921 55 Ru -0.00137 -0.00573 1.63376 56 Ru -0.00040 0.00252 -2.36307 57 Ru -0.00491 -0.12452 0.19809 58 Ru 0.00960 -0.01143 -0.37133 59 Ru 0.01007 -0.00499 -0.00511 60 Ru -0.00746 0.03376 -0.27952 61 Ru -0.04180 -0.01928 -0.01593 62 Ru -0.00128 0.00555 1.63374 63 Ru -0.00219 -0.03649 -2.39676 64 Ru -0.00009 0.12167 0.25442 65 Ru 0.00760 0.02085 -0.38238 66 Ru 0.01250 0.01565 0.07225 67 Ru 0.01196 -0.09975 -0.44964 68 Ru 0.02412 0.10184 0.11391 69 O -0.03113 0.05856 0.45927 70 O 0.30757 0.28116 0.62282 71 O 0.15469 0.01679 -0.19862 72 Ti 0.10262 0.13167 0.19213 73 Ti -0.05693 -0.29527 0.17805 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ti Ru O O ORu O O Ru 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 3.197940 -0.002826 20.147544 ( 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 0.032778 0.005251 23.353573 ( 0.0000, 0.0000, 0.0000) 9 O 3.191549 -0.008416 22.651270 ( 0.0000, 0.0000, 0.0000) 10 O 1.240020 1.550980 21.392295 ( 0.0000, 0.0000, 0.0000) 11 O 5.152309 1.551584 21.416468 ( 0.0000, 0.0000, 0.0000) 12 O 0.068222 -0.007133 25.814402 ( 0.0000, 0.0000, 0.0000) 13 O 4.512293 1.467895 24.657886 ( 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 3.194726 3.103209 20.167058 ( 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 0.038420 3.091661 23.359986 ( 0.0000, 0.0000, 0.0000) 23 O 3.176108 3.104433 22.582366 ( 0.0000, 0.0000, 0.0000) 24 O 1.229546 4.663893 21.403120 ( 0.0000, 0.0000, 0.0000) 25 O 5.158435 4.654748 21.417046 ( 0.0000, 0.0000, 0.0000) 26 O 0.065842 3.119377 25.794901 ( 0.0000, 0.0000, 0.0000) 27 O 4.518203 4.643810 24.628563 ( 0.0000, 0.0000, 0.0000) 28 O 1.943448 4.677884 24.596860 ( 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 3.197799 6.223384 20.175531 ( 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 0.006596 6.226177 23.363379 ( 0.0000, 0.0000, 0.0000) 38 O 3.198344 6.212806 22.573752 ( 0.0000, 0.0000, 0.0000) 39 O 1.234167 7.772747 21.407795 ( 0.0000, 0.0000, 0.0000) 40 O 5.153670 7.780670 21.422831 ( 0.0000, 0.0000, 0.0000) 41 O 0.021205 6.211581 25.807864 ( 0.0000, 0.0000, 0.0000) 42 O 4.497554 7.865840 24.655950 ( 0.0000, 0.0000, 0.0000) 43 O 1.965410 7.848622 24.657369 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000703 0.002043 21.415096 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195494 1.563936 21.418827 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223294 0.000378 24.494867 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.054382 1.546375 24.715749 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000090 3.104689 21.423104 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193752 4.660111 21.432739 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.039926 4.669378 24.708367 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004233 6.218113 21.422155 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194971 7.758673 21.427096 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.034286 7.781207 24.724390 ( 0.0000, 0.0000, 0.0000) 69 O 3.251621 6.232627 26.594507 ( 0.0000, 0.0000, 0.0000) 70 O 2.961114 2.874125 26.509365 ( 0.0000, 0.0000, 0.0000) 71 O 1.954990 1.431776 24.607610 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.239115 6.196604 24.958100 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.219619 3.142297 24.905478 ( 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 08:39:36 -1.57 +inf -533.301616 4 1 iter: 2 08:40:35 -1.64 -2.19 -580.750352 3 1 iter: 3 08:41:33 -2.09 -1.27 -537.875772 4 1 iter: 4 08:42:32 -1.96 -1.81 -534.082215 3 1 iter: 5 08:43:31 -2.79 -1.99 -532.764919 3 1 iter: 6 08:44:30 -3.51 -2.63 -532.723471 3 1 iter: 7 08:45:28 -3.66 -2.83 -532.703871 3 1 iter: 8 08:46:27 -4.06 -2.82 -532.756743 3 1 iter: 9 08:47:25 -3.85 -2.69 -532.696445 3 1 iter: 10 08:48:24 -3.89 -2.94 -532.672518 3 1 iter: 11 08:49:22 -4.29 -3.17 -532.680213 3 1 iter: 12 08:50:21 -4.39 -3.04 -532.663923 3 1 iter: 13 08:51:20 -4.55 -3.11 -532.676263 2 1 iter: 14 08:52:19 -4.20 -3.16 -532.659937 3 1 iter: 15 08:53:17 -4.68 -3.27 -532.662927 3 1 iter: 16 08:54:16 -4.95 -3.61 -532.661358 2 1 iter: 17 08:55:15 -5.31 -3.54 -532.662992 2 1 iter: 18 08:56:13 -5.49 -3.74 -532.660743 2 1 iter: 19 08:57:12 -5.50 -3.44 -532.662203 2 1 iter: 20 08:58:11 -5.77 -3.93 -532.661276 2 1 iter: 21 08:59:09 -5.96 -3.86 -532.662573 2 1 iter: 22 09:00:08 -6.23 -3.99 -532.661695 2 1 iter: 23 09:01:07 -6.15 -3.98 -532.663489 2 1 iter: 24 09:02:05 -6.55 -3.99 -532.662210 2 1 iter: 25 09:03:03 -6.65 -4.20 -532.662909 2 1 iter: 26 09:04:02 -6.74 -4.28 -532.662751 2 1 iter: 27 09:05:01 -6.67 -4.33 -532.663263 2 1 iter: 28 09:06:00 -6.81 -4.30 -532.662792 2 1 iter: 29 09:06:58 -6.88 -4.51 -532.663177 2 1 iter: 30 09:07:57 -6.90 -4.36 -532.661544 2 1 iter: 31 09:08:53 -6.91 -3.90 -532.662771 2 1 iter: 32 09:09:44 -7.22 -4.88 -532.662746 2 1 iter: 33 09:10:34 -7.70 -4.90 -532.662787 2 1 Converged after 33 iterations. Dipole moment: (-76.561112, -43.393743, -0.604516) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +443.964718 Potential: -601.992510 External: +0.000000 XC: -397.943988 Entropy (-ST): -1.842610 Local: +24.230298 -------------------------- Free energy: -533.584091 Extrapolated: -532.662787 Dipole-layer corrected work functions: 5.682401, 7.516451 eV Fermi level: -6.59943 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.69940 0.48734 0 337 -6.63983 0.39976 0 338 -6.62561 0.37673 0 339 -6.55707 0.26378 1 336 -6.63066 0.38497 1 337 -6.59650 0.32846 1 338 -6.57877 0.29904 1 339 -6.56123 0.27043 No gap Forces in eV/Ang: 0 O -0.00067 -0.00173 -0.32800 1 O -0.00041 0.00286 0.43738 2 O -0.45732 -0.00130 -0.66219 3 O 0.45768 -0.00116 -0.66187 4 O 0.00860 0.00203 -0.13732 5 O -0.03420 -0.00572 0.37959 6 O -0.01431 -0.00232 -0.05934 7 O 0.01445 -0.00431 -0.07009 8 O -0.06906 -0.08939 0.11714 9 O 0.08762 0.07662 -0.47525 10 O 0.01232 -0.01972 -0.00417 11 O 0.01108 -0.00141 -0.06115 12 O -0.15499 0.03188 0.30143 13 O -0.33066 0.12042 -0.11680 14 O -0.00098 0.01000 -0.31881 15 O 0.00098 0.02109 0.47516 16 O -0.45816 -0.00066 -0.65522 17 O 0.45784 -0.00052 -0.65580 18 O 0.02727 0.04933 -0.22614 19 O -0.03248 -0.01096 0.35588 20 O -0.05134 0.00377 0.00942 21 O 0.05362 0.00584 0.00393 22 O -0.04279 0.04526 0.11986 23 O 0.09943 -0.01571 0.24085 24 O 0.03024 0.00493 -0.03363 25 O 0.01147 0.02663 -0.08426 26 O -0.09585 -0.09946 0.01673 27 O -0.50532 0.03166 0.21952 28 O 0.43226 0.02750 0.08174 29 O -0.00075 -0.00945 -0.31920 30 O 0.00099 -0.02040 0.48283 31 O -0.45730 0.00170 -0.66069 32 O 0.45751 0.00172 -0.66133 33 O 0.01091 -0.07422 -0.30242 34 O -0.03250 0.01427 0.37150 35 O -0.01566 -0.00391 -0.06091 36 O 0.01999 -0.00453 -0.06346 37 O 0.00954 0.03268 0.09906 38 O 0.02629 -0.02140 0.27600 39 O 0.04478 -0.00893 -0.06866 40 O -0.01070 -0.04550 -0.11220 41 O 0.06828 0.03935 -0.02476 42 O -0.25791 -0.22336 -0.10284 43 O 0.28884 -0.21485 -0.06516 44 O 0.00052 -0.00070 1.44957 45 O -0.00164 -0.00120 1.41566 46 O 0.00168 0.00357 1.41243 47 Ru -0.00092 0.00064 1.64543 48 Ru 0.00071 0.03274 -2.40116 49 Ru -0.00344 -0.00998 0.21791 50 Ru 0.01327 -0.00314 -0.39004 51 Ru 0.01182 -0.02957 0.00915 52 Ru -0.03040 0.07234 -0.39197 53 Ru 0.26308 -0.01385 0.59913 54 Ru -0.23047 -0.09270 0.11843 55 Ru -0.00116 -0.00647 1.63205 56 Ru -0.00004 0.00318 -2.36675 57 Ru -0.00320 -0.12438 0.13710 58 Ru 0.00804 -0.00506 -0.37079 59 Ru 0.00898 -0.00009 0.01552 60 Ru -0.01765 0.03194 -0.23688 61 Ru -0.03498 -0.02772 -0.05408 62 Ru -0.00107 0.00618 1.63174 63 Ru -0.00225 -0.03735 -2.39863 64 Ru -0.00425 0.11846 0.18276 65 Ru 0.00553 0.00962 -0.38704 66 Ru 0.00222 0.00981 0.08895 67 Ru 0.00084 -0.13357 -0.45050 68 Ru 0.04829 0.10726 0.07035 69 O -0.03047 0.09000 0.36403 70 O 0.26868 0.23896 0.37421 71 O 0.17952 0.34185 -0.15125 72 Ti 0.08255 0.15188 0.10259 73 Ti -0.09169 -0.39781 0.18464 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199274 -0.003126 20.140067 ( 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 0.024776 -0.002104 23.353401 ( 0.0000, 0.0000, 0.0000) 9 O 3.195636 -0.012474 22.620672 ( 0.0000, 0.0000, 0.0000) 10 O 1.239684 1.549719 21.392974 ( 0.0000, 0.0000, 0.0000) 11 O 5.153420 1.550965 21.413855 ( 0.0000, 0.0000, 0.0000) 12 O 0.053276 -0.008378 25.828837 ( 0.0000, 0.0000, 0.0000) 13 O 4.508721 1.457638 24.664531 ( 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 3.195949 3.103703 20.159554 ( 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 0.032307 3.095563 23.360596 ( 0.0000, 0.0000, 0.0000) 23 O 3.177812 3.108426 22.570544 ( 0.0000, 0.0000, 0.0000) 24 O 1.229293 4.664194 21.401025 ( 0.0000, 0.0000, 0.0000) 25 O 5.161182 4.656237 21.412087 ( 0.0000, 0.0000, 0.0000) 26 O 0.052226 3.119082 25.797067 ( 0.0000, 0.0000, 0.0000) 27 O 4.511191 4.645358 24.640766 ( 0.0000, 0.0000, 0.0000) 28 O 1.950753 4.678392 24.596210 ( 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 3.197134 6.222035 20.165285 ( 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 0.006054 6.228694 23.366270 ( 0.0000, 0.0000, 0.0000) 38 O 3.200035 6.211525 22.561698 ( 0.0000, 0.0000, 0.0000) 39 O 1.235241 7.772695 21.405541 ( 0.0000, 0.0000, 0.0000) 40 O 5.154965 7.778771 21.418051 ( 0.0000, 0.0000, 0.0000) 41 O 0.026223 6.212050 25.806759 ( 0.0000, 0.0000, 0.0000) 42 O 4.495316 7.870071 24.663150 ( 0.0000, 0.0000, 0.0000) 43 O 1.970406 7.856430 24.661225 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000341 0.000687 21.413492 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196407 1.567048 21.403117 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.229742 -0.002687 24.477778 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.049627 1.542103 24.716393 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000442 3.104717 21.423280 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194551 4.660100 21.421526 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.039986 4.667996 24.711313 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002990 6.218630 21.425870 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196603 7.753506 21.408300 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.036323 7.787646 24.733954 ( 0.0000, 0.0000, 0.0000) 69 O 3.250298 6.238652 26.616956 ( 0.0000, 0.0000, 0.0000) 70 O 2.979537 2.889900 26.541172 ( 0.0000, 0.0000, 0.0000) 71 O 1.954988 1.418608 24.600475 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.246672 6.198755 24.980411 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.213628 3.136690 24.932732 ( 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 09:12:26 -1.61 +inf -533.955679 4 1 iter: 2 09:13:17 -1.37 -2.06 -630.619280 35 1 iter: 3 09:14:07 -1.84 -1.16 -547.153356 36 1 iter: 4 09:14:57 -1.71 -1.57 -533.375255 3 1 iter: 5 09:15:48 -2.54 -2.18 -532.979245 4 1 iter: 6 09:16:38 -3.27 -2.42 -532.818872 3 1 iter: 7 09:17:29 -3.31 -2.72 -532.765925 3 1 iter: 8 09:18:19 -3.85 -2.76 -532.783150 3 1 iter: 9 09:19:09 -3.62 -2.85 -532.773839 3 1 iter: 10 09:20:00 -4.05 -2.82 -532.736532 2 1 iter: 11 09:20:50 -4.37 -3.26 -532.748746 3 1 iter: 12 09:21:41 -4.40 -3.02 -532.748461 3 1 iter: 13 09:22:31 -4.09 -3.05 -532.726759 3 1 iter: 14 09:23:22 -4.51 -3.36 -532.727639 3 1 iter: 15 09:24:12 -4.69 -3.33 -532.727138 2 1 iter: 16 09:25:09 -5.02 -3.47 -532.727378 3 1 iter: 17 09:26:09 -5.37 -3.47 -532.728322 2 1 iter: 18 09:27:09 -5.35 -3.75 -532.731468 3 1 iter: 19 09:28:08 -5.74 -3.78 -532.727225 3 1 iter: 20 09:29:08 -5.71 -3.59 -532.728759 2 1 iter: 21 09:30:08 -5.80 -3.98 -532.729810 2 1 iter: 22 09:31:08 -6.39 -4.16 -532.729106 2 1 iter: 23 09:32:06 -6.65 -4.24 -532.729805 2 1 iter: 24 09:33:04 -6.75 -4.26 -532.730265 2 1 iter: 25 09:34:03 -6.82 -4.19 -532.729270 2 1 iter: 26 09:35:01 -6.65 -4.36 -532.729731 2 1 iter: 27 09:36:00 -6.72 -4.55 -532.729749 2 1 iter: 28 09:36:58 -6.81 -4.56 -532.728765 2 1 iter: 29 09:37:56 -7.24 -4.07 -532.729502 2 1 iter: 30 09:38:55 -7.69 -4.99 -532.729493 2 1 Converged after 30 iterations. Dipole moment: (-75.003385, -42.049799, -0.612890) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +443.627710 Potential: -601.772898 External: +0.000000 XC: -397.859373 Entropy (-ST): -1.839982 Local: +24.195058 -------------------------- Free energy: -533.649484 Extrapolated: -532.729493 Dipole-layer corrected work functions: 5.682108, 7.541562 eV Fermi level: -6.61184 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.70501 0.47829 0 337 -6.65177 0.39902 0 338 -6.64111 0.38178 0 339 -6.56704 0.25990 1 336 -6.64316 0.38512 1 337 -6.60892 0.32848 1 338 -6.59080 0.29840 1 339 -6.57213 0.26801 No gap Forces in eV/Ang: 0 O -0.00057 -0.00154 -0.32832 1 O -0.00094 0.00162 0.41255 2 O -0.45766 -0.00142 -0.66174 3 O 0.45772 -0.00131 -0.66165 4 O 0.00341 0.01274 -0.17751 5 O -0.02730 -0.00198 0.36876 6 O -0.01097 -0.00328 -0.06491 7 O 0.01164 -0.00596 -0.07142 8 O -0.06176 -0.07690 0.16363 9 O 0.06710 0.12776 -0.12901 10 O 0.01994 -0.00580 -0.02287 11 O 0.00943 0.01357 -0.07140 12 O -0.06645 0.05930 0.30697 13 O -0.24126 0.21749 -0.16857 14 O -0.00067 0.00937 -0.31781 15 O 0.00020 0.01933 0.45965 16 O -0.45839 -0.00074 -0.65474 17 O 0.45778 -0.00050 -0.65534 18 O 0.02579 0.07704 -0.20942 19 O -0.02519 -0.01772 0.34938 20 O -0.04478 0.00339 0.00265 21 O 0.04733 0.00357 -0.00215 22 O -0.00977 0.05238 0.16326 23 O 0.12461 -0.06093 0.30484 24 O 0.05147 0.00230 -0.02389 25 O -0.00458 0.02582 -0.07915 26 O -0.01450 -0.12251 -0.03628 27 O -0.39678 0.00644 0.18049 28 O 0.31771 0.00389 0.15835 29 O -0.00059 -0.00893 -0.31654 30 O 0.00144 -0.01826 0.46213 31 O -0.45754 0.00194 -0.66030 32 O 0.45771 0.00174 -0.66095 33 O 0.01619 -0.12182 -0.32008 34 O -0.02381 0.01605 0.38042 35 O -0.01105 -0.00298 -0.06640 36 O 0.01528 -0.00165 -0.06797 37 O 0.01320 0.00104 0.10618 38 O 0.02208 -0.00088 0.29672 39 O 0.04795 -0.02263 -0.07766 40 O -0.02379 -0.05972 -0.13535 41 O 0.05242 0.05420 -0.08236 42 O -0.19992 -0.31664 -0.11708 43 O 0.21436 -0.27907 -0.05373 44 O 0.00067 -0.00038 1.45072 45 O -0.00164 -0.00135 1.41660 46 O 0.00144 0.00340 1.41407 47 Ru -0.00064 0.00060 1.64766 48 Ru 0.00111 0.03277 -2.40292 49 Ru -0.00119 -0.00615 0.12639 50 Ru 0.01066 -0.00019 -0.39301 51 Ru 0.00598 -0.03001 0.05454 52 Ru -0.02827 0.06785 -0.26307 53 Ru 0.12331 0.00745 0.44145 54 Ru -0.16828 -0.08716 0.13421 55 Ru -0.00097 -0.00719 1.63410 56 Ru 0.00043 0.00321 -2.37167 57 Ru -0.00016 -0.11806 0.05059 58 Ru 0.00615 0.00245 -0.36477 59 Ru 0.00643 0.00548 0.04267 60 Ru -0.01300 0.02658 -0.13096 61 Ru -0.02600 -0.02934 -0.07102 62 Ru -0.00085 0.00694 1.63336 63 Ru -0.00206 -0.03691 -2.40025 64 Ru -0.00627 0.10925 0.07837 65 Ru 0.00379 -0.00121 -0.38662 66 Ru -0.00520 -0.00016 0.09217 67 Ru -0.00825 -0.10705 -0.32327 68 Ru 0.06319 0.09644 0.02171 69 O -0.06066 0.06771 0.28141 70 O 0.25124 0.18711 0.26734 71 O 0.13104 0.47426 -0.10756 72 Ti 0.02813 0.10824 -0.01422 73 Ti -0.04928 -0.32213 0.15588 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200434 -0.003148 20.130660 ( 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 0.016913 -0.009526 23.356003 ( 0.0000, 0.0000, 0.0000) 9 O 3.200010 -0.013833 22.594473 ( 0.0000, 0.0000, 0.0000) 10 O 1.239710 1.548654 21.393042 ( 0.0000, 0.0000, 0.0000) 11 O 5.154502 1.550739 21.410436 ( 0.0000, 0.0000, 0.0000) 12 O 0.040180 -0.008415 25.845893 ( 0.0000, 0.0000, 0.0000) 13 O 4.503233 1.452411 24.667564 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197360 3.105433 20.150095 ( 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 0.027046 3.099777 23.363780 ( 0.0000, 0.0000, 0.0000) 23 O 3.181176 3.110594 22.564757 ( 0.0000, 0.0000, 0.0000) 24 O 1.229981 4.664469 21.398916 ( 0.0000, 0.0000, 0.0000) 25 O 5.163336 4.657904 21.406681 ( 0.0000, 0.0000, 0.0000) 26 O 0.040939 3.116890 25.798041 ( 0.0000, 0.0000, 0.0000) 27 O 4.500688 4.646620 24.653598 ( 0.0000, 0.0000, 0.0000) 28 O 1.960274 4.678724 24.598522 ( 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 3.196835 6.218739 20.151580 ( 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 0.005791 6.230640 23.370365 ( 0.0000, 0.0000, 0.0000) 38 O 3.201794 6.210573 22.555160 ( 0.0000, 0.0000, 0.0000) 39 O 1.236886 7.772213 21.402366 ( 0.0000, 0.0000, 0.0000) 40 O 5.155633 7.776146 21.411751 ( 0.0000, 0.0000, 0.0000) 41 O 0.031203 6.213332 25.804086 ( 0.0000, 0.0000, 0.0000) 42 O 4.491231 7.868634 24.667771 ( 0.0000, 0.0000, 0.0000) 43 O 1.976952 7.858840 24.663990 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000023 -0.000905 21.413330 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196846 1.570954 21.387195 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.235857 -0.005093 24.468296 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.043707 1.537318 24.718899 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000829 3.104842 21.424345 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195117 4.660401 21.411133 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.039773 4.666396 24.712773 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002030 6.219004 21.430492 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197830 7.747606 21.388750 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.039158 7.794439 24.742150 ( 0.0000, 0.0000, 0.0000) 69 O 3.248000 6.244582 26.639536 ( 0.0000, 0.0000, 0.0000) 70 O 2.998866 2.905787 26.572381 ( 0.0000, 0.0000, 0.0000) 71 O 1.956033 1.414646 24.593108 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.253201 6.201517 24.999091 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.208317 3.128405 24.958087 ( 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 09:41:06 -1.66 +inf -534.480212 4 1 iter: 2 09:42:05 -1.22 -1.98 -669.041460 36 1 iter: 3 09:43:04 -1.64 -1.09 -548.826079 36 1 iter: 4 09:44:02 -1.57 -1.55 -533.165324 3 1 iter: 5 09:45:01 -2.32 -2.31 -533.015798 4 1 iter: 6 09:46:00 -2.95 -2.44 -532.853564 3 1 iter: 7 09:46:58 -2.99 -2.81 -532.865601 3 1 iter: 8 09:47:57 -3.60 -2.59 -532.836326 3 1 iter: 9 09:48:56 -3.43 -2.88 -532.849750 3 1 iter: 10 09:49:54 -3.86 -2.73 -532.797273 2 1 iter: 11 09:50:52 -4.07 -3.19 -532.810826 3 1 iter: 12 09:51:51 -4.24 -2.96 -532.808213 3 1 iter: 13 09:52:56 -4.07 -3.01 -532.784711 3 1 iter: 14 09:53:54 -4.35 -3.45 -532.783947 3 1 iter: 15 09:54:53 -4.52 -3.37 -532.784399 2 1 iter: 16 09:55:51 -4.83 -3.59 -532.783836 3 1 iter: 17 09:56:50 -5.18 -3.55 -532.784295 2 1 iter: 18 09:57:49 -5.20 -3.63 -532.789153 2 1 iter: 19 09:58:47 -5.56 -3.64 -532.783791 3 1 iter: 20 09:59:46 -5.54 -3.71 -532.785133 2 1 iter: 21 10:00:41 -5.49 -3.89 -532.787387 2 1 iter: 22 10:01:32 -6.19 -3.85 -532.787031 2 1 iter: 23 10:02:22 -6.49 -3.95 -532.786348 2 1 iter: 24 10:03:13 -6.29 -4.20 -532.786406 2 1 iter: 25 10:04:03 -6.27 -4.16 -532.785817 2 1 iter: 26 10:04:53 -6.81 -4.48 -532.785870 2 1 iter: 27 10:05:44 -6.93 -4.51 -532.785762 2 1 iter: 28 10:06:35 -7.15 -4.47 -532.785550 2 1 iter: 29 10:07:25 -7.44 -4.43 -532.785598 2 1 Converged after 29 iterations. Dipole moment: (-73.480103, -41.067091, -0.624264) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +441.911820 Potential: -600.472303 External: +0.000000 XC: -397.495174 Entropy (-ST): -1.836787 Local: +24.188452 -------------------------- Free energy: -533.703992 Extrapolated: -532.785598 Dipole-layer corrected work functions: 5.682409, 7.576373 eV Fermi level: -6.62939 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.71609 0.46941 0 337 -6.66919 0.39881 0 338 -6.66153 0.38644 0 339 -6.58248 0.25654 1 336 -6.66402 0.39047 1 337 -6.62684 0.32907 1 338 -6.61590 0.31089 1 339 -6.58049 0.25341 No gap Forces in eV/Ang: 0 O -0.00054 -0.00132 -0.32902 1 O -0.00159 0.00041 0.38227 2 O -0.45768 -0.00128 -0.66183 3 O 0.45759 -0.00123 -0.66190 4 O -0.00417 0.01955 -0.12753 5 O -0.01956 0.00074 0.36379 6 O -0.00662 -0.00348 -0.07396 7 O 0.00751 -0.00654 -0.07589 8 O -0.07904 -0.03494 0.17938 9 O 0.06534 0.09294 0.18847 10 O 0.01978 0.00894 -0.03217 11 O 0.01861 0.02495 -0.07235 12 O -0.04259 0.07011 0.32533 13 O -0.16529 0.24855 -0.16647 14 O -0.00034 0.00817 -0.31824 15 O -0.00087 0.01764 0.43797 16 O -0.45826 -0.00069 -0.65498 17 O 0.45748 -0.00043 -0.65563 18 O 0.00754 0.07040 -0.15241 19 O -0.01749 -0.02196 0.34761 20 O -0.03524 0.00143 -0.01194 21 O 0.03779 -0.00016 -0.01546 22 O -0.02343 0.09114 0.16738 23 O 0.12093 -0.07501 0.23370 24 O 0.05712 -0.00230 -0.01173 25 O -0.03296 0.01747 -0.03017 26 O 0.00407 -0.14760 -0.06805 27 O -0.19600 -0.03542 0.17755 28 O 0.10972 -0.04322 0.21708 29 O -0.00047 -0.00789 -0.31532 30 O 0.00137 -0.01615 0.43594 31 O -0.45739 0.00182 -0.66052 32 O 0.45761 0.00145 -0.66111 33 O 0.02142 -0.12083 -0.18215 34 O -0.01463 0.01575 0.38956 35 O -0.00522 -0.00146 -0.07584 36 O 0.00893 0.00148 -0.07597 37 O 0.01583 -0.04475 0.09007 38 O 0.00499 0.00992 0.25771 39 O 0.03738 -0.03434 -0.07689 40 O -0.00527 -0.06658 -0.13087 41 O 0.03181 0.05616 -0.12477 42 O -0.12235 -0.34065 -0.05925 43 O 0.09686 -0.27405 -0.04182 44 O 0.00063 0.00019 1.45086 45 O -0.00161 -0.00103 1.41730 46 O 0.00110 0.00262 1.41580 47 Ru -0.00043 0.00025 1.64927 48 Ru 0.00150 0.03254 -2.40616 49 Ru 0.00159 -0.00236 0.01779 50 Ru 0.00825 0.00134 -0.39032 51 Ru -0.00318 -0.02695 0.07946 52 Ru -0.01462 0.04124 -0.04384 53 Ru -0.05261 0.02899 0.15503 54 Ru -0.07292 -0.09266 0.12751 55 Ru -0.00086 -0.00731 1.63576 56 Ru 0.00093 0.00315 -2.38032 57 Ru 0.00365 -0.10593 -0.05243 58 Ru 0.00454 0.01033 -0.35423 59 Ru 0.00647 0.01239 0.06287 60 Ru -0.00021 0.00399 0.01642 61 Ru -0.01659 -0.02550 -0.05972 62 Ru -0.00067 0.00742 1.63446 63 Ru -0.00169 -0.03617 -2.40465 64 Ru -0.00637 0.09380 -0.05738 65 Ru 0.00260 -0.01098 -0.38162 66 Ru -0.00535 -0.01320 0.07049 67 Ru -0.01305 -0.03675 -0.08421 68 Ru 0.05965 0.10387 -0.00223 69 O -0.05579 0.08593 0.13278 70 O 0.20048 0.15686 0.19950 71 O 0.05877 0.50382 -0.03684 72 Ti -0.03995 0.01459 0.05763 73 Ti -0.01451 -0.16947 0.07908 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201295 -0.002795 20.120691 ( 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 0.008592 -0.016250 23.361774 ( 0.0000, 0.0000, 0.0000) 9 O 3.205081 -0.013481 22.575986 ( 0.0000, 0.0000, 0.0000) 10 O 1.240084 1.547963 21.392452 ( 0.0000, 0.0000, 0.0000) 11 O 5.155839 1.551046 21.406133 ( 0.0000, 0.0000, 0.0000) 12 O 0.028309 -0.007063 25.866850 ( 0.0000, 0.0000, 0.0000) 13 O 4.495355 1.452825 24.666905 ( 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 3.198592 3.108136 20.139285 ( 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 0.021940 3.105302 23.369663 ( 0.0000, 0.0000, 0.0000) 23 O 3.186220 3.110920 22.564077 ( 0.0000, 0.0000, 0.0000) 24 O 1.231655 4.664639 21.396924 ( 0.0000, 0.0000, 0.0000) 25 O 5.164345 4.659613 21.401811 ( 0.0000, 0.0000, 0.0000) 26 O 0.031514 3.111983 25.797574 ( 0.0000, 0.0000, 0.0000) 27 O 4.488563 4.646860 24.667993 ( 0.0000, 0.0000, 0.0000) 28 O 1.969767 4.678020 24.604840 ( 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 3.197041 6.213740 20.137199 ( 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 0.005896 6.231251 23.375510 ( 0.0000, 0.0000, 0.0000) 38 O 3.203287 6.209962 22.554538 ( 0.0000, 0.0000, 0.0000) 39 O 1.238953 7.771114 21.398176 ( 0.0000, 0.0000, 0.0000) 40 O 5.156227 7.772631 21.403961 ( 0.0000, 0.0000, 0.0000) 41 O 0.035947 6.215486 25.799344 ( 0.0000, 0.0000, 0.0000) 42 O 4.485498 7.860795 24.670832 ( 0.0000, 0.0000, 0.0000) 43 O 1.984040 7.855497 24.665448 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000253 -0.002745 21.414788 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196967 1.575073 21.373853 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.239621 -0.006469 24.463700 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.037486 1.531482 24.723462 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001304 3.105189 21.426546 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195627 4.660649 21.403314 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.039249 4.664603 24.712884 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001306 6.219033 21.435681 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198587 7.742142 21.371637 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.042659 7.802212 24.748937 ( 0.0000, 0.0000, 0.0000) 69 O 3.245075 6.251349 26.660451 ( 0.0000, 0.0000, 0.0000) 70 O 3.018715 2.922204 26.602983 ( 0.0000, 0.0000, 0.0000) 71 O 1.957765 1.421124 24.586347 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.257662 6.203686 25.016817 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.203830 3.118771 24.980025 ( 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 10:09:18 -1.71 +inf -533.898794 4 1 iter: 2 10:10:08 -1.41 -2.06 -625.463174 36 1 iter: 3 10:10:58 -1.89 -1.18 -548.063828 36 1 iter: 4 10:11:49 -1.77 -1.55 -533.131416 3 1 iter: 5 10:12:39 -2.57 -2.36 -532.989920 4 1 iter: 6 10:13:29 -3.23 -2.51 -532.872370 3 1 iter: 7 10:14:20 -3.32 -2.94 -532.888094 3 1 iter: 8 10:15:10 -3.88 -2.66 -532.881706 3 1 iter: 9 10:16:00 -3.54 -2.86 -532.894607 3 1 iter: 10 10:16:50 -3.86 -2.74 -532.842995 2 1 iter: 11 10:17:41 -4.09 -3.20 -532.851795 3 1 iter: 12 10:18:31 -4.28 -2.98 -532.855875 3 1 iter: 13 10:19:21 -4.37 -2.97 -532.833280 3 1 iter: 14 10:20:22 -4.50 -3.33 -532.830094 3 1 iter: 15 10:21:22 -4.55 -3.59 -532.830428 2 1 iter: 16 10:22:22 -4.58 -3.58 -532.827457 3 1 iter: 17 10:23:23 -5.13 -3.43 -532.827827 2 1 iter: 18 10:24:23 -5.32 -3.59 -532.832559 3 1 iter: 19 10:25:23 -5.49 -3.59 -532.827770 3 1 iter: 20 10:26:24 -5.35 -3.58 -532.828002 2 1 iter: 21 10:27:22 -5.33 -3.61 -532.830509 2 1 iter: 22 10:28:20 -5.79 -3.94 -532.829773 2 1 iter: 23 10:29:19 -6.28 -4.32 -532.830373 2 1 iter: 24 10:30:17 -6.75 -4.12 -532.829832 2 1 iter: 25 10:31:16 -6.69 -4.30 -532.830356 2 1 iter: 26 10:32:14 -6.86 -4.21 -532.829805 2 1 iter: 27 10:33:13 -6.95 -4.45 -532.830044 2 1 iter: 28 10:34:12 -6.61 -4.40 -532.829407 2 1 iter: 29 10:35:11 -6.90 -4.14 -532.829936 2 1 iter: 30 10:36:09 -7.13 -4.62 -532.829667 2 1 iter: 31 10:37:07 -7.53 -4.73 -532.829799 2 1 Converged after 31 iterations. Dipole moment: (-71.957779, -40.471783, -0.639403) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +439.228334 Potential: -598.410639 External: +0.000000 XC: -396.936732 Entropy (-ST): -1.831651 Local: +24.205064 -------------------------- Free energy: -533.745625 Extrapolated: -532.829799 Dipole-layer corrected work functions: 5.681925, 7.621817 eV Fermi level: -6.65187 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.73221 0.46047 0 337 -6.69173 0.39890 0 338 -6.68594 0.38957 0 339 -6.60461 0.25600 1 336 -6.69345 0.40165 1 337 -6.65021 0.33056 1 338 -6.64542 0.32259 1 339 -6.59533 0.24153 No gap Forces in eV/Ang: 0 O -0.00061 -0.00080 -0.32850 1 O -0.00233 -0.00028 0.35419 2 O -0.45701 -0.00111 -0.66215 3 O 0.45691 -0.00111 -0.66234 4 O -0.01008 0.01783 -0.01485 5 O -0.01121 0.00216 0.36743 6 O -0.00047 -0.00347 -0.08416 7 O 0.00141 -0.00662 -0.08244 8 O -0.02491 -0.01696 0.10138 9 O 0.05162 0.06297 0.41199 10 O 0.01244 0.02034 -0.01989 11 O 0.02280 0.02895 -0.05109 12 O 0.01245 0.10468 0.30884 13 O -0.14695 0.23074 -0.15590 14 O -0.00003 0.00564 -0.31799 15 O -0.00196 0.01584 0.41690 16 O -0.45742 -0.00066 -0.65549 17 O 0.45668 -0.00044 -0.65618 18 O -0.00597 0.06223 -0.09351 19 O -0.01007 -0.02221 0.35373 20 O -0.02272 -0.00112 -0.03051 21 O 0.02494 -0.00370 -0.03281 22 O -0.05579 0.11899 0.09785 23 O 0.08563 -0.05596 0.06815 24 O 0.04280 -0.00996 0.01271 25 O -0.04950 0.00699 0.02654 26 O 0.08835 -0.13245 -0.08372 27 O 0.03056 -0.09394 0.17941 28 O -0.14832 -0.06328 0.23539 29 O -0.00033 -0.00611 -0.31292 30 O 0.00066 -0.01405 0.41203 31 O -0.45661 0.00169 -0.66101 32 O 0.45690 0.00122 -0.66151 33 O 0.01110 -0.09056 -0.08672 34 O -0.00633 0.01145 0.39915 35 O 0.00180 0.00004 -0.08522 36 O 0.00125 0.00370 -0.08385 37 O 0.01156 -0.10121 0.04714 38 O -0.00277 0.00785 0.11416 39 O 0.02312 -0.03656 -0.05670 40 O 0.00669 -0.05914 -0.09218 41 O -0.01375 0.05584 -0.12867 42 O 0.01252 -0.27309 -0.02152 43 O -0.04792 -0.20887 -0.04078 44 O 0.00041 0.00098 1.45227 45 O -0.00152 -0.00097 1.42012 46 O 0.00071 0.00210 1.41966 47 Ru -0.00021 0.00010 1.64905 48 Ru 0.00180 0.03164 -2.40761 49 Ru 0.00491 0.00109 -0.08155 50 Ru 0.00574 0.00234 -0.37841 51 Ru -0.01255 -0.02037 0.06425 52 Ru 0.01219 0.00454 0.16362 53 Ru -0.17141 0.01781 -0.11358 54 Ru -0.01420 -0.10167 0.12526 55 Ru -0.00079 -0.00773 1.63544 56 Ru 0.00129 0.00245 -2.38751 57 Ru 0.00751 -0.09170 -0.15241 58 Ru 0.00339 0.01776 -0.33616 59 Ru 0.00305 0.02024 0.06682 60 Ru 0.01492 -0.01306 0.18586 61 Ru -0.02492 -0.02213 -0.00615 62 Ru -0.00049 0.00798 1.63343 63 Ru -0.00112 -0.03426 -2.40717 64 Ru -0.00410 0.07501 -0.18679 65 Ru 0.00172 -0.01940 -0.36866 66 Ru -0.00128 -0.02825 0.02830 67 Ru -0.00571 0.01524 0.16625 68 Ru 0.01344 0.11871 0.02065 69 O -0.06089 0.10159 -0.01238 70 O 0.18592 0.12619 0.03338 71 O -0.01747 0.41181 0.04999 72 Ti -0.07213 -0.09804 0.20557 73 Ti -0.00232 -0.04020 0.13971 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201675 -0.002172 20.113433 ( 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 0.002454 -0.021437 23.368259 ( 0.0000, 0.0000, 0.0000) 9 O 3.209906 -0.011395 22.570090 ( 0.0000, 0.0000, 0.0000) 10 O 1.240644 1.547863 21.391634 ( 0.0000, 0.0000, 0.0000) 11 O 5.157265 1.551864 21.401949 ( 0.0000, 0.0000, 0.0000) 12 O 0.020425 -0.003580 25.888741 ( 0.0000, 0.0000, 0.0000) 13 O 4.485096 1.458855 24.662307 ( 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 3.199390 3.111515 20.129094 ( 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 0.017164 3.111695 23.376107 ( 0.0000, 0.0000, 0.0000) 23 O 3.191737 3.109785 22.566549 ( 0.0000, 0.0000, 0.0000) 24 O 1.233806 4.664546 21.395768 ( 0.0000, 0.0000, 0.0000) 25 O 5.163946 4.661003 21.398880 ( 0.0000, 0.0000, 0.0000) 26 O 0.027258 3.105368 25.795545 ( 0.0000, 0.0000, 0.0000) 27 O 4.478791 4.645032 24.682287 ( 0.0000, 0.0000, 0.0000) 28 O 1.974797 4.676390 24.614528 ( 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 3.197462 6.208144 20.124353 ( 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 0.006270 6.229521 23.380346 ( 0.0000, 0.0000, 0.0000) 38 O 3.204328 6.209634 22.557953 ( 0.0000, 0.0000, 0.0000) 39 O 1.241027 7.769566 21.393888 ( 0.0000, 0.0000, 0.0000) 40 O 5.156686 7.768847 21.396389 ( 0.0000, 0.0000, 0.0000) 41 O 0.038965 6.218333 25.793392 ( 0.0000, 0.0000, 0.0000) 42 O 4.480751 7.848586 24.671770 ( 0.0000, 0.0000, 0.0000) 43 O 1.989009 7.847493 24.665070 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000191 -0.004517 21.417144 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197158 1.578191 21.367004 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.239773 -0.007037 24.462486 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.031810 1.525029 24.729860 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001726 3.105847 21.429526 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196188 4.660726 21.401357 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.038079 4.662839 24.712558 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000859 6.218476 21.440074 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198948 7.738259 21.362161 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.045355 7.810350 24.754102 ( 0.0000, 0.0000, 0.0000) 69 O 3.241613 6.258282 26.675420 ( 0.0000, 0.0000, 0.0000) 70 O 3.036969 2.936733 26.625465 ( 0.0000, 0.0000, 0.0000) 71 O 1.959411 1.436134 24.582272 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.259320 6.203605 25.033290 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200608 3.109654 24.997861 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:39:18 -1.86 +inf -534.319451 4 1 iter: 2 10:40:16 -1.27 -1.99 -659.590888 35 1 iter: 3 10:41:14 -1.76 -1.10 -551.704960 35 1 iter: 4 10:42:13 -1.69 -1.50 -533.038642 4 1 iter: 5 10:43:12 -2.49 -2.58 -532.970278 4 1 iter: 6 10:44:10 -3.08 -2.60 -532.899262 3 1 iter: 7 10:45:09 -3.26 -2.98 -532.903399 3 1 iter: 8 10:46:07 -3.98 -2.72 -532.892728 3 1 iter: 9 10:47:05 -3.84 -2.99 -532.893241 3 1 iter: 10 10:48:03 -4.06 -2.93 -532.873756 3 1 iter: 11 10:49:02 -4.28 -3.23 -532.879878 3 1 iter: 12 10:50:00 -4.52 -3.05 -532.874259 3 1 iter: 13 10:50:59 -4.55 -3.21 -532.862300 3 1 iter: 14 10:51:57 -4.92 -3.36 -532.865813 3 1 iter: 15 10:52:56 -4.82 -3.55 -532.862956 2 1 iter: 16 10:53:54 -4.73 -3.67 -532.862055 2 1 iter: 17 10:54:52 -5.25 -3.36 -532.862583 2 1 iter: 18 10:55:51 -5.41 -3.69 -532.862323 3 1 iter: 19 10:56:50 -5.92 -3.59 -532.862253 2 1 iter: 20 10:57:48 -5.27 -3.63 -532.864372 2 1 iter: 21 10:58:47 -5.90 -4.18 -532.864107 2 1 iter: 22 10:59:45 -5.88 -4.20 -532.864795 2 1 iter: 23 11:00:43 -6.49 -4.08 -532.864046 2 1 iter: 24 11:01:42 -6.65 -4.24 -532.864051 2 1 iter: 25 11:02:40 -6.93 -4.39 -532.864047 2 1 iter: 26 11:03:39 -6.95 -4.57 -532.863641 2 1 iter: 27 11:04:37 -7.45 -4.32 -532.864163 2 1 Converged after 27 iterations. Dipole moment: (-70.810632, -40.401025, -0.649597) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +436.845917 Potential: -596.557657 External: +0.000000 XC: -396.467600 Entropy (-ST): -1.825421 Local: +24.227888 -------------------------- Free energy: -533.776873 Extrapolated: -532.864163 Dipole-layer corrected work functions: 5.681793, 7.652614 eV Fermi level: -6.66720 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.74383 0.45515 0 337 -6.70785 0.40017 0 338 -6.70123 0.38950 0 339 -6.62519 0.26432 1 336 -6.71650 0.41387 1 337 -6.66703 0.33304 1 338 -6.66481 0.32934 1 339 -6.60783 0.23719 No gap Forces in eV/Ang: 0 O -0.00079 -0.00035 -0.32657 1 O -0.00286 -0.00031 0.33591 2 O -0.45536 -0.00104 -0.66247 3 O 0.45536 -0.00107 -0.66266 4 O -0.00940 0.00562 0.11305 5 O -0.00458 0.00219 0.37744 6 O 0.00515 -0.00452 -0.09314 7 O -0.00423 -0.00728 -0.08889 8 O 0.03093 -0.00078 0.00208 9 O 0.01411 0.01798 0.44585 10 O -0.00351 0.02633 0.00973 11 O 0.01029 0.02716 -0.00839 12 O 0.07016 0.04557 0.27669 13 O -0.04288 0.16638 -0.11664 14 O 0.00005 0.00313 -0.31693 15 O -0.00269 0.01463 0.40230 16 O -0.45558 -0.00054 -0.65605 17 O 0.45507 -0.00040 -0.65675 18 O -0.01601 0.02218 0.10254 19 O -0.00352 -0.01891 0.36766 20 O -0.01088 -0.00390 -0.05027 21 O 0.01256 -0.00696 -0.05149 22 O -0.04117 0.09850 -0.00580 23 O 0.03847 -0.00624 -0.10374 24 O 0.00874 -0.01685 0.04128 25 O -0.03542 -0.00681 0.06499 26 O 0.11544 -0.09724 -0.06705 27 O 0.25544 -0.06600 0.14652 28 O -0.30498 -0.04193 0.21056 29 O -0.00030 -0.00462 -0.31030 30 O -0.00019 -0.01247 0.39721 31 O -0.45489 0.00154 -0.66156 32 O 0.45527 0.00104 -0.66198 33 O 0.00351 -0.01476 0.15995 34 O -0.00037 0.00311 0.40975 35 O 0.00749 0.00271 -0.09315 36 O -0.00517 0.00637 -0.09045 37 O 0.00336 -0.14586 -0.00163 38 O -0.00111 -0.00086 -0.04356 39 O 0.01235 -0.03399 -0.02289 40 O -0.01765 -0.04123 -0.03962 41 O -0.04086 0.05549 -0.12812 42 O 0.15814 -0.10747 -0.02345 43 O -0.12695 -0.10749 -0.02482 44 O 0.00008 0.00169 1.45259 45 O -0.00139 -0.00168 1.42193 46 O 0.00039 0.00243 1.42247 47 Ru -0.00006 -0.00013 1.65009 48 Ru 0.00201 0.03137 -2.41026 49 Ru 0.00715 0.00265 -0.14923 50 Ru 0.00382 0.00384 -0.36136 51 Ru -0.00983 -0.01072 0.01711 52 Ru 0.03444 -0.01555 0.26291 53 Ru -0.22625 -0.02624 -0.27273 54 Ru 0.01379 -0.12732 0.09286 55 Ru -0.00077 -0.00786 1.63644 56 Ru 0.00138 0.00147 -2.39595 57 Ru 0.00966 -0.07779 -0.23870 58 Ru 0.00306 0.02226 -0.31654 59 Ru 0.00058 0.02182 0.05133 60 Ru 0.02451 -0.01851 0.27562 61 Ru -0.04317 -0.01253 0.05394 62 Ru -0.00039 0.00829 1.63395 63 Ru -0.00054 -0.03304 -2.41128 64 Ru -0.00104 0.05813 -0.29862 65 Ru 0.00165 -0.02449 -0.35288 66 Ru 0.01094 -0.03572 -0.02383 67 Ru 0.00775 0.03001 0.29988 68 Ru -0.05009 0.13140 0.05106 69 O -0.04531 0.06979 0.10993 70 O 0.11680 0.03436 -0.00093 71 O -0.09407 0.16804 0.13728 72 Ti -0.05966 -0.18980 0.21386 73 Ti -0.00540 0.07670 0.16748 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201674 -0.001680 20.111641 ( 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 -0.000078 -0.024144 23.372372 ( 0.0000, 0.0000, 0.0000) 9 O 3.212820 -0.009289 22.575267 ( 0.0000, 0.0000, 0.0000) 10 O 1.240954 1.548316 21.391347 ( 0.0000, 0.0000, 0.0000) 11 O 5.158208 1.552867 21.399470 ( 0.0000, 0.0000, 0.0000) 12 O 0.017911 -0.000670 25.906311 ( 0.0000, 0.0000, 0.0000) 13 O 4.477541 1.466622 24.656583 ( 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 3.199548 3.113930 20.125401 ( 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 0.014115 3.116927 23.379946 ( 0.0000, 0.0000, 0.0000) 23 O 3.195761 3.108740 22.568109 ( 0.0000, 0.0000, 0.0000) 24 O 1.235267 4.664169 21.395946 ( 0.0000, 0.0000, 0.0000) 25 O 5.162972 4.661635 21.398506 ( 0.0000, 0.0000, 0.0000) 26 O 0.027642 3.099461 25.793081 ( 0.0000, 0.0000, 0.0000) 27 O 4.476616 4.642883 24.692879 ( 0.0000, 0.0000, 0.0000) 28 O 1.973353 4.674828 24.624254 ( 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 3.197860 6.204600 20.120178 ( 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 0.006622 6.225728 23.383174 ( 0.0000, 0.0000, 0.0000) 38 O 3.204872 6.209460 22.561077 ( 0.0000, 0.0000, 0.0000) 39 O 1.242518 7.768034 21.390999 ( 0.0000, 0.0000, 0.0000) 40 O 5.156421 7.765933 21.391360 ( 0.0000, 0.0000, 0.0000) 41 O 0.039795 6.221123 25.787660 ( 0.0000, 0.0000, 0.0000) 42 O 4.480132 7.838630 24.670894 ( 0.0000, 0.0000, 0.0000) 43 O 1.990344 7.839520 24.663854 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000009 -0.005724 21.418832 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197702 1.579533 21.367496 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.236248 -0.007694 24.460649 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028223 1.518880 24.735628 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001981 3.106620 21.432151 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196823 4.660593 21.405139 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.036386 4.661619 24.712943 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000477 6.217498 21.442097 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199181 7.736563 21.361913 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.045871 7.817345 24.757507 ( 0.0000, 0.0000, 0.0000) 69 O 3.238806 6.263244 26.686299 ( 0.0000, 0.0000, 0.0000) 70 O 3.049021 2.945174 26.637370 ( 0.0000, 0.0000, 0.0000) 71 O 1.959436 1.449846 24.582460 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.258883 6.200525 25.044705 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198796 3.104703 25.009521 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:06:48 -2.16 +inf -534.060192 3 1 iter: 2 11:07:46 -1.37 -2.04 -639.751671 35 1 iter: 3 11:08:41 -1.96 -1.14 -552.861677 36 1 iter: 4 11:09:31 -1.79 -1.49 -533.093988 4 1 iter: 5 11:10:22 -2.57 -2.51 -532.953349 3 1 iter: 6 11:11:12 -3.10 -2.76 -532.918973 3 1 iter: 7 11:12:02 -3.35 -3.07 -532.919043 3 1 iter: 8 11:12:52 -4.15 -2.82 -532.908328 3 1 iter: 9 11:13:43 -4.09 -3.17 -532.923343 3 1 iter: 10 11:14:33 -4.44 -2.94 -532.902660 3 1 iter: 11 11:15:23 -4.62 -3.31 -532.899412 2 1 iter: 12 11:16:13 -4.86 -3.43 -532.903554 2 1 iter: 13 11:17:04 -5.00 -3.21 -532.899095 3 1 iter: 14 11:17:54 -4.91 -3.44 -532.893127 3 1 iter: 15 11:18:44 -5.27 -3.38 -532.893945 3 1 iter: 16 11:19:34 -5.18 -3.71 -532.893357 2 1 iter: 17 11:20:25 -5.33 -3.76 -532.893436 2 1 iter: 18 11:21:15 -5.79 -3.49 -532.893378 2 1 iter: 19 11:22:06 -6.03 -3.74 -532.893709 2 1 iter: 20 11:22:56 -6.30 -3.80 -532.893851 2 1 iter: 21 11:23:46 -5.63 -3.88 -532.895377 2 1 iter: 22 11:24:36 -6.32 -4.28 -532.895116 2 1 iter: 23 11:25:26 -6.65 -4.29 -532.894789 2 1 iter: 24 11:26:24 -6.94 -4.39 -532.895252 2 1 iter: 25 11:27:23 -7.01 -4.26 -532.894939 2 1 iter: 26 11:28:23 -7.33 -4.53 -532.894673 2 1 iter: 27 11:29:23 -7.61 -4.72 -532.895064 2 1 Converged after 27 iterations. Dipole moment: (-70.291900, -40.511434, -0.654352) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +435.631728 Potential: -595.635566 External: +0.000000 XC: -396.220209 Entropy (-ST): -1.818702 Local: +24.238334 -------------------------- Free energy: -533.804415 Extrapolated: -532.895064 Dipole-layer corrected work functions: 5.681933, 7.667181 eV Fermi level: -6.67456 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.75045 0.45408 0 337 -6.71552 0.40067 0 338 -6.70807 0.38867 0 339 -6.64212 0.27975 1 336 -6.72878 0.42155 1 337 -6.67763 0.33845 1 338 -6.67280 0.33041 1 339 -6.61419 0.23567 No gap Forces in eV/Ang: 0 O -0.00084 -0.00001 -0.32720 1 O -0.00299 -0.00003 0.33173 2 O -0.45507 -0.00113 -0.66247 3 O 0.45516 -0.00114 -0.66264 4 O -0.00829 -0.00269 0.16096 5 O -0.00147 0.00159 0.38494 6 O 0.00714 -0.00545 -0.09915 7 O -0.00627 -0.00778 -0.09417 8 O 0.05319 0.01575 -0.04210 9 O -0.01886 -0.01165 0.28806 10 O -0.01321 0.02533 0.04178 11 O 0.00380 0.02006 0.02704 12 O 0.07490 0.02988 0.29666 13 O 0.07991 0.06832 -0.05702 14 O -0.00000 0.00099 -0.31816 15 O -0.00272 0.01446 0.39978 16 O -0.45514 -0.00038 -0.65595 17 O 0.45488 -0.00029 -0.65666 18 O -0.01564 -0.01390 0.19740 19 O -0.00001 -0.01472 0.37736 20 O -0.00594 -0.00508 -0.06334 21 O 0.00712 -0.00794 -0.06387 22 O -0.03009 0.09106 -0.03626 23 O 0.02623 0.03093 -0.15533 24 O -0.01665 -0.02015 0.06068 25 O -0.00178 -0.01234 0.07958 26 O 0.09900 -0.07322 -0.04787 27 O 0.27049 -0.03886 0.16466 28 O -0.28338 -0.02870 0.22729 29 O -0.00029 -0.00334 -0.31099 30 O -0.00075 -0.01182 0.39588 31 O -0.45462 0.00145 -0.66173 32 O 0.45502 0.00098 -0.66208 33 O -0.00080 0.00730 0.24416 34 O 0.00271 -0.00536 0.40847 35 O 0.00915 0.00417 -0.09862 36 O -0.00728 0.00733 -0.09503 37 O -0.00195 -0.17059 -0.03558 38 O 0.00426 -0.01892 -0.09597 39 O 0.00214 -0.02790 0.00817 40 O -0.02570 -0.02900 -0.00098 41 O -0.02358 0.06820 -0.09675 42 O 0.13088 0.04954 -0.02295 43 O -0.12903 -0.01157 -0.00788 44 O -0.00017 0.00183 1.45345 45 O -0.00125 -0.00241 1.42372 46 O 0.00026 0.00314 1.42474 47 Ru -0.00001 -0.00030 1.64864 48 Ru 0.00204 0.03151 -2.41274 49 Ru 0.00790 0.00233 -0.15062 50 Ru 0.00282 0.00648 -0.34975 51 Ru -0.00249 -0.00320 -0.04181 52 Ru 0.03818 -0.04100 0.24382 53 Ru -0.16315 -0.04875 -0.21932 54 Ru 0.00206 -0.12466 0.04620 55 Ru -0.00076 -0.00799 1.63461 56 Ru 0.00123 0.00057 -2.40095 57 Ru 0.00950 -0.07090 -0.25377 58 Ru 0.00316 0.02252 -0.30573 59 Ru -0.00215 0.01128 0.02079 60 Ru 0.02351 -0.01571 0.23525 61 Ru -0.04840 -0.00382 0.07302 62 Ru -0.00036 0.00857 1.63206 63 Ru -0.00013 -0.03258 -2.41465 64 Ru 0.00098 0.05057 -0.31588 65 Ru 0.00173 -0.02650 -0.34392 66 Ru 0.01421 -0.02838 -0.05463 67 Ru 0.01394 0.05635 0.29277 68 Ru -0.08906 0.10764 0.04943 69 O -0.04926 0.07382 0.12588 70 O 0.09437 0.03228 0.13000 71 O -0.12114 0.02434 0.12312 72 Ti -0.03277 -0.19859 0.19408 73 Ti 0.00307 0.15722 0.07446 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201840 -0.001017 20.109803 ( 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 -0.004745 -0.029353 23.377947 ( 0.0000, 0.0000, 0.0000) 9 O 3.217483 -0.007139 22.580459 ( 0.0000, 0.0000, 0.0000) 10 O 1.241145 1.549127 21.391904 ( 0.0000, 0.0000, 0.0000) 11 O 5.159916 1.554533 21.395814 ( 0.0000, 0.0000, 0.0000) 12 O 0.012125 0.004068 25.940719 ( 0.0000, 0.0000, 0.0000) 13 O 4.467561 1.476823 24.648796 ( 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 3.199835 3.117312 20.121741 ( 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 0.007970 3.127054 23.385517 ( 0.0000, 0.0000, 0.0000) 23 O 3.202738 3.108601 22.566267 ( 0.0000, 0.0000, 0.0000) 24 O 1.237075 4.663339 21.396839 ( 0.0000, 0.0000, 0.0000) 25 O 5.162348 4.662695 21.398161 ( 0.0000, 0.0000, 0.0000) 26 O 0.026731 3.089398 25.789058 ( 0.0000, 0.0000, 0.0000) 27 O 4.475386 4.639453 24.714136 ( 0.0000, 0.0000, 0.0000) 28 O 1.969218 4.672097 24.642766 ( 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 3.198309 6.198882 20.115572 ( 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 0.007008 6.217739 23.387342 ( 0.0000, 0.0000, 0.0000) 38 O 3.206132 6.208552 22.562142 ( 0.0000, 0.0000, 0.0000) 39 O 1.244960 7.765300 21.386494 ( 0.0000, 0.0000, 0.0000) 40 O 5.155903 7.760716 21.382915 ( 0.0000, 0.0000, 0.0000) 41 O 0.041996 6.226669 25.777518 ( 0.0000, 0.0000, 0.0000) 42 O 4.479832 7.825926 24.670733 ( 0.0000, 0.0000, 0.0000) 43 O 1.991686 7.829321 24.662838 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000185 -0.007849 21.420005 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199233 1.581106 21.368154 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.230303 -0.010043 24.451463 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.021723 1.506833 24.744916 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002377 3.107875 21.436213 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198265 4.660211 21.411327 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.033103 4.659467 24.715138 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000538 6.215770 21.444924 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200071 7.734220 21.361607 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.045546 7.830631 24.765142 ( 0.0000, 0.0000, 0.0000) 69 O 3.233363 6.273249 26.709123 ( 0.0000, 0.0000, 0.0000) 70 O 3.072583 2.961960 26.664994 ( 0.0000, 0.0000, 0.0000) 71 O 1.957820 1.468089 24.582701 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.259342 6.193640 25.068618 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.194960 3.098734 25.032889 ( 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 11:31:35 -1.61 +inf -536.821768 4 1 iter: 2 11:32:35 -0.35 -1.79 -837.237131 38 1 iter: 3 11:33:33 -1.27 -0.92 -563.469080 38 1 iter: 4 11:34:32 -1.33 -1.42 -533.650048 37 1 iter: 5 11:35:30 -1.79 -2.22 -533.035466 3 1 iter: 6 11:36:28 -2.28 -2.62 -532.986200 3 1 iter: 7 11:37:26 -2.47 -2.82 -533.076399 3 1 iter: 8 11:38:25 -3.06 -2.50 -532.970923 3 1 iter: 9 11:39:23 -3.17 -2.90 -533.179565 3 1 iter: 10 11:40:22 -3.44 -2.41 -532.963188 3 1 iter: 11 11:41:20 -3.50 -2.92 -532.952637 3 1 iter: 12 11:42:19 -3.70 -3.02 -532.956956 3 1 iter: 13 11:43:17 -3.89 -2.95 -532.955045 3 1 iter: 14 11:44:15 -4.10 -2.94 -532.941010 3 1 iter: 15 11:45:14 -4.28 -3.22 -532.939001 3 1 iter: 16 11:46:12 -4.12 -3.29 -532.933834 3 1 iter: 17 11:47:10 -4.63 -3.59 -532.936219 3 1 iter: 18 11:48:09 -4.73 -3.59 -532.934071 3 1 iter: 19 11:49:07 -5.14 -3.48 -532.934502 2 1 iter: 20 11:50:06 -5.43 -3.73 -532.934513 2 1 iter: 21 11:51:05 -5.08 -3.49 -532.934677 2 1 iter: 22 11:52:03 -5.13 -3.98 -532.935815 2 1 iter: 23 11:53:01 -5.64 -3.89 -532.935486 3 1 iter: 24 11:54:00 -5.99 -3.94 -532.934699 2 1 iter: 25 11:54:58 -6.19 -4.14 -532.935263 2 1 iter: 26 11:55:56 -6.64 -4.22 -532.934953 2 1 iter: 27 11:56:54 -6.77 -4.35 -532.934908 2 1 iter: 28 11:57:53 -6.88 -4.47 -532.935280 2 1 iter: 29 11:58:51 -6.77 -4.42 -532.935066 2 1 iter: 30 11:59:50 -6.88 -4.61 -532.934905 2 1 iter: 31 12:00:48 -6.92 -4.43 -532.935018 2 1 iter: 32 12:01:47 -6.96 -4.75 -532.934903 2 1 iter: 33 12:02:45 -7.20 -4.56 -532.934977 2 1 iter: 34 12:03:43 -7.73 -4.64 -532.935101 2 1 Converged after 34 iterations. Dipole moment: (-69.123954, -40.400837, -0.664207) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +433.566688 Potential: -594.026908 External: +0.000000 XC: -395.813336 Entropy (-ST): -1.801098 Local: +24.239004 -------------------------- Free energy: -533.835650 Extrapolated: -532.935101 Dipole-layer corrected work functions: 5.683142, 7.698288 eV Fermi level: -6.69072 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.76788 0.45592 0 337 -6.73233 0.40171 0 338 -6.72424 0.38869 0 339 -6.67864 0.31324 1 336 -6.75125 0.43125 1 337 -6.70123 0.35084 1 338 -6.68838 0.32944 1 339 -6.63178 0.23786 No gap Forces in eV/Ang: 0 O -0.00089 0.00057 -0.32731 1 O -0.00311 0.00038 0.33002 2 O -0.45535 -0.00106 -0.66216 3 O 0.45555 -0.00104 -0.66235 4 O -0.00862 -0.01217 0.21561 5 O 0.00424 0.00228 0.39179 6 O 0.00857 -0.00633 -0.10495 7 O -0.00758 -0.00821 -0.09843 8 O 0.10004 0.06866 -0.11247 9 O -0.06367 -0.06593 0.05795 10 O -0.02502 0.02054 0.08486 11 O -0.01364 0.00318 0.08431 12 O 0.08046 0.00243 0.24650 13 O 0.15557 -0.09215 -0.00254 14 O -0.00003 -0.00181 -0.31904 15 O -0.00260 0.01478 0.40178 16 O -0.45546 -0.00018 -0.65549 17 O 0.45555 -0.00016 -0.65623 18 O -0.01293 -0.05234 0.29554 19 O 0.00621 -0.01075 0.39395 20 O -0.00059 -0.00714 -0.07913 21 O 0.00117 -0.00987 -0.07856 22 O -0.00666 0.07694 -0.05710 23 O 0.01752 0.06668 -0.14023 24 O -0.04666 -0.02460 0.08112 25 O 0.03698 -0.02382 0.09590 26 O 0.08607 -0.01532 -0.01710 27 O 0.23617 -0.05073 0.10546 28 O -0.20549 -0.04100 0.17056 29 O -0.00032 -0.00184 -0.31081 30 O -0.00129 -0.01142 0.39928 31 O -0.45493 0.00115 -0.66181 32 O 0.45534 0.00067 -0.66206 33 O -0.00599 0.02676 0.33941 34 O 0.00890 -0.01823 0.40819 35 O 0.01017 0.00555 -0.10337 36 O -0.00892 0.00834 -0.09822 37 O -0.01511 -0.15184 -0.08838 38 O -0.00113 -0.03457 -0.09392 39 O -0.02380 -0.00113 0.07446 40 O -0.00916 0.03050 0.08492 41 O -0.02108 0.05733 0.00589 42 O 0.08287 0.25234 -0.01753 43 O -0.15365 0.16295 0.00385 44 O -0.00052 0.00223 1.45141 45 O -0.00092 -0.00272 1.42208 46 O 0.00003 0.00339 1.42402 47 Ru 0.00012 -0.00047 1.65213 48 Ru 0.00198 0.03312 -2.41688 49 Ru 0.00863 0.00195 -0.15384 50 Ru 0.00101 0.01430 -0.33382 51 Ru 0.00899 0.00342 -0.12000 52 Ru 0.03091 -0.06906 0.18176 53 Ru -0.06816 -0.03793 -0.02930 54 Ru 0.00080 -0.15617 -0.02377 55 Ru -0.00069 -0.00731 1.63771 56 Ru 0.00095 -0.00089 -2.40892 57 Ru 0.00844 -0.06080 -0.26938 58 Ru 0.00304 0.02288 -0.29008 59 Ru -0.00315 -0.00327 -0.02652 60 Ru 0.01892 -0.00047 0.14663 61 Ru -0.04598 0.01361 0.05030 62 Ru -0.00028 0.00804 1.63509 63 Ru 0.00048 -0.03310 -2.41998 64 Ru 0.00309 0.03844 -0.33675 65 Ru 0.00153 -0.03318 -0.33267 66 Ru 0.01773 -0.01975 -0.09304 67 Ru 0.01461 0.06980 0.23746 68 Ru -0.12884 0.10098 0.02577 69 O -0.02666 0.05908 0.10193 70 O 0.10524 -0.02596 0.08498 71 O -0.12486 -0.14439 0.14469 72 Ti -0.02955 -0.16152 0.09773 73 Ti 0.02952 0.25349 0.09297 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201576 -0.000797 20.114372 ( 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 -0.004144 -0.029825 23.378681 ( 0.0000, 0.0000, 0.0000) 9 O 3.218286 -0.006730 22.590099 ( 0.0000, 0.0000, 0.0000) 10 O 1.240822 1.550189 21.393804 ( 0.0000, 0.0000, 0.0000) 11 O 5.160482 1.555633 21.395827 ( 0.0000, 0.0000, 0.0000) 12 O 0.012531 0.007043 25.962629 ( 0.0000, 0.0000, 0.0000) 13 O 4.464863 1.482397 24.643303 ( 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 3.199529 3.118178 20.126669 ( 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 0.005170 3.133798 23.387293 ( 0.0000, 0.0000, 0.0000) 23 O 3.206732 3.109333 22.564136 ( 0.0000, 0.0000, 0.0000) 24 O 1.237208 4.662330 21.399264 ( 0.0000, 0.0000, 0.0000) 25 O 5.162255 4.662577 21.400692 ( 0.0000, 0.0000, 0.0000) 26 O 0.029937 3.083518 25.786073 ( 0.0000, 0.0000, 0.0000) 27 O 4.480677 4.635992 24.726305 ( 0.0000, 0.0000, 0.0000) 28 O 1.961441 4.669525 24.656460 ( 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 3.198509 6.196451 20.121452 ( 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 0.006999 6.209884 23.387464 ( 0.0000, 0.0000, 0.0000) 38 O 3.206514 6.207591 22.562610 ( 0.0000, 0.0000, 0.0000) 39 O 1.245669 7.763761 21.385805 ( 0.0000, 0.0000, 0.0000) 40 O 5.155373 7.758719 21.380614 ( 0.0000, 0.0000, 0.0000) 41 O 0.041920 6.230783 25.772157 ( 0.0000, 0.0000, 0.0000) 42 O 4.481891 7.822933 24.669405 ( 0.0000, 0.0000, 0.0000) 43 O 1.988470 7.825722 24.661720 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000219 -0.008809 21.418513 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200609 1.579869 21.374501 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224290 -0.011592 24.446876 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018891 1.497344 24.749743 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002483 3.108583 21.437941 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199372 4.659971 21.419451 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.030299 4.658692 24.716979 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001289 6.214266 21.444051 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200635 7.735174 21.369102 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.042458 7.839444 24.768721 ( 0.0000, 0.0000, 0.0000) 69 O 3.230051 6.279253 26.720778 ( 0.0000, 0.0000, 0.0000) 70 O 3.085526 2.968586 26.676276 ( 0.0000, 0.0000, 0.0000) 71 O 1.954716 1.477501 24.587011 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.257754 6.186289 25.080899 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.194041 3.100875 25.044991 ( 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 12:05:52 -2.05 +inf -533.223723 4 1 iter: 2 12:06:51 -2.13 -2.45 -547.560546 3 1 iter: 3 12:07:49 -2.29 -1.54 -533.138971 3 1 iter: 4 12:08:47 -2.95 -2.47 -533.030399 4 1 iter: 5 12:09:46 -3.71 -2.68 -532.978985 3 1 iter: 6 12:10:44 -4.03 -3.08 -532.979435 2 1 iter: 7 12:11:42 -4.38 -2.98 -532.974991 3 1 iter: 8 12:12:40 -4.32 -3.23 -532.986321 3 1 iter: 9 12:13:38 -4.71 -2.98 -532.971142 2 1 iter: 10 12:14:37 -4.85 -3.37 -532.970922 2 1 iter: 11 12:15:35 -4.89 -3.34 -532.968076 3 1 iter: 12 12:16:33 -5.10 -3.56 -532.968117 3 1 iter: 13 12:17:32 -4.96 -3.50 -532.967799 3 1 iter: 14 12:18:28 -5.22 -3.33 -532.969698 3 1 iter: 15 12:19:18 -5.14 -3.46 -532.967098 3 1 iter: 16 12:20:08 -5.41 -3.49 -532.967131 2 1 iter: 17 12:20:58 -5.83 -3.48 -532.966780 2 1 iter: 18 12:21:49 -5.75 -3.77 -532.967155 2 1 iter: 19 12:22:39 -6.30 -4.09 -532.967088 2 1 iter: 20 12:23:29 -6.25 -4.21 -532.967313 2 1 iter: 21 12:24:19 -6.58 -4.34 -532.967265 2 1 iter: 22 12:25:09 -6.78 -4.43 -532.967230 2 1 iter: 23 12:25:59 -6.88 -4.45 -532.967556 2 1 iter: 24 12:26:50 -7.23 -4.23 -532.967344 2 1 iter: 25 12:27:40 -7.40 -4.61 -532.967422 2 1 Converged after 25 iterations. Dipole moment: (-68.867382, -40.494155, -0.667408) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +432.916821 Potential: -593.526756 External: +0.000000 XC: -395.699135 Entropy (-ST): -1.788096 Local: +24.235695 -------------------------- Free energy: -533.861469 Extrapolated: -532.967422 Dipole-layer corrected work functions: 5.682349, 7.707208 eV Fermi level: -6.69478 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.77610 0.46187 0 337 -6.73585 0.40083 0 338 -6.72918 0.39012 0 339 -6.69446 0.33280 1 336 -6.75888 0.43665 1 337 -6.70941 0.35767 1 338 -6.69275 0.32996 1 339 -6.63763 0.24060 No gap Forces in eV/Ang: 0 O -0.00076 0.00080 -0.32847 1 O -0.00278 0.00075 0.34413 2 O -0.45442 -0.00133 -0.66121 3 O 0.45463 -0.00125 -0.66138 4 O -0.00767 -0.01457 0.17280 5 O 0.00474 0.00229 0.39012 6 O 0.00514 -0.00634 -0.09994 7 O -0.00417 -0.00793 -0.09388 8 O 0.09844 0.08082 -0.11678 9 O -0.04635 -0.08647 -0.10560 10 O -0.02749 0.01412 0.10537 11 O -0.00823 -0.01036 0.10448 12 O 0.07230 -0.03099 0.23587 13 O 0.13405 -0.18613 0.04986 14 O -0.00013 -0.00350 -0.31957 15 O -0.00187 0.01549 0.41660 16 O -0.45474 -0.00006 -0.65429 17 O 0.45500 -0.00007 -0.65502 18 O -0.00779 -0.06305 0.25297 19 O 0.00765 -0.01011 0.40118 20 O -0.00451 -0.00746 -0.07638 21 O 0.00492 -0.00963 -0.07558 22 O 0.01083 0.05721 -0.03581 23 O -0.01392 0.06616 -0.03682 24 O -0.05043 -0.02397 0.07723 25 O 0.05983 -0.02508 0.07977 26 O 0.05727 -0.01649 -0.00472 27 O 0.04620 -0.02007 0.12020 28 O 0.00775 -0.02680 0.20469 29 O -0.00042 -0.00124 -0.31168 30 O -0.00129 -0.01200 0.41616 31 O -0.45404 0.00124 -0.66110 32 O 0.45439 0.00081 -0.66130 33 O -0.00511 0.04329 0.28668 34 O 0.01063 -0.02487 0.40219 35 O 0.00621 0.00478 -0.09739 36 O -0.00514 0.00712 -0.09184 37 O -0.01863 -0.11460 -0.07296 38 O -0.00256 -0.03405 -0.00726 39 O -0.03397 0.01041 0.10669 40 O 0.01945 0.04690 0.12439 41 O -0.03888 0.06384 0.08757 42 O -0.03669 0.26940 -0.01663 43 O -0.11510 0.18777 0.01222 44 O -0.00065 0.00226 1.45720 45 O -0.00065 -0.00293 1.42737 46 O -0.00004 0.00385 1.42956 47 Ru 0.00012 -0.00041 1.64843 48 Ru 0.00172 0.03384 -2.40872 49 Ru 0.00783 0.00031 -0.09368 50 Ru 0.00053 0.02297 -0.32853 51 Ru 0.01941 0.01635 -0.13947 52 Ru 0.00673 -0.06411 0.06710 53 Ru 0.02822 0.02211 0.21187 54 Ru -0.01693 -0.12591 -0.04356 55 Ru -0.00060 -0.00728 1.63352 56 Ru 0.00068 -0.00158 -2.39919 57 Ru 0.00559 -0.06093 -0.20508 58 Ru 0.00270 0.01934 -0.28556 59 Ru -0.00415 -0.01712 -0.03779 60 Ru 0.00779 0.00487 0.03239 61 Ru -0.02020 0.01193 0.00317 62 Ru -0.00026 0.00789 1.63112 63 Ru 0.00076 -0.03322 -2.41199 64 Ru 0.00341 0.03725 -0.25714 65 Ru 0.00118 -0.03689 -0.33187 66 Ru 0.01164 -0.00370 -0.07971 67 Ru 0.00663 0.05896 0.10677 68 Ru -0.11435 0.05955 0.01023 69 O -0.03310 0.07902 0.05458 70 O 0.07722 -0.01906 0.17025 71 O -0.06292 -0.24174 0.12764 72 Ti -0.04489 -0.02685 0.04248 73 Ti 0.03513 0.18856 0.04184 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201217 -0.000756 20.121927 ( 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 -0.002529 -0.029643 23.377653 ( 0.0000, 0.0000, 0.0000) 9 O 3.219221 -0.008248 22.598427 ( 0.0000, 0.0000, 0.0000) 10 O 1.239914 1.551681 21.398206 ( 0.0000, 0.0000, 0.0000) 11 O 5.161294 1.556745 21.397475 ( 0.0000, 0.0000, 0.0000) 12 O 0.012945 0.009939 25.996137 ( 0.0000, 0.0000, 0.0000) 13 O 4.462999 1.484837 24.638126 ( 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 3.199127 3.118323 20.136011 ( 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 0.001284 3.143784 23.389317 ( 0.0000, 0.0000, 0.0000) 23 O 3.211458 3.111616 22.560461 ( 0.0000, 0.0000, 0.0000) 24 O 1.236574 4.660643 21.403464 ( 0.0000, 0.0000, 0.0000) 25 O 5.163470 4.662120 21.404740 ( 0.0000, 0.0000, 0.0000) 26 O 0.033677 3.075486 25.782219 ( 0.0000, 0.0000, 0.0000) 27 O 4.486468 4.631416 24.745330 ( 0.0000, 0.0000, 0.0000) 28 O 1.953507 4.665761 24.678178 ( 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 3.198631 6.194041 20.132399 ( 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 0.006590 6.198341 23.386904 ( 0.0000, 0.0000, 0.0000) 38 O 3.207051 6.205786 22.562620 ( 0.0000, 0.0000, 0.0000) 39 O 1.245998 7.761996 21.386788 ( 0.0000, 0.0000, 0.0000) 40 O 5.155535 7.756850 21.379617 ( 0.0000, 0.0000, 0.0000) 41 O 0.041210 6.237279 25.767218 ( 0.0000, 0.0000, 0.0000) 42 O 4.483093 7.823596 24.668311 ( 0.0000, 0.0000, 0.0000) 43 O 1.982626 7.825075 24.661026 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000147 -0.009763 21.414180 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202392 1.577530 21.381982 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217583 -0.012688 24.443327 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014803 1.482845 24.755253 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002566 3.109138 21.439642 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200962 4.659690 21.428967 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.026727 4.657691 24.719219 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002497 6.212394 21.442114 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201527 7.736902 21.378307 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.037009 7.852136 24.774294 ( 0.0000, 0.0000, 0.0000) 69 O 3.224958 6.289215 26.737912 ( 0.0000, 0.0000, 0.0000) 70 O 3.105016 2.978258 26.696657 ( 0.0000, 0.0000, 0.0000) 71 O 1.950075 1.483498 24.594356 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.255163 6.177736 25.099369 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.192938 3.105822 25.064149 ( 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 12:29:32 -1.73 +inf -535.071006 3 1 iter: 2 12:30:22 -1.05 -1.94 -702.515334 36 1 iter: 3 12:31:12 -1.58 -1.04 -552.658712 37 1 iter: 4 12:32:02 -1.57 -1.51 -533.172545 37 1 iter: 5 12:32:52 -2.39 -2.47 -533.042535 3 1 iter: 6 12:33:42 -2.78 -2.84 -533.046652 3 1 iter: 7 12:34:32 -3.25 -2.81 -533.068483 3 1 iter: 8 12:35:23 -3.78 -2.66 -533.019693 3 1 iter: 9 12:36:13 -3.70 -2.95 -533.051759 3 1 iter: 10 12:37:03 -3.96 -2.73 -533.004764 3 1 iter: 11 12:37:53 -4.05 -3.16 -533.007394 2 1 iter: 12 12:38:49 -4.15 -3.06 -533.005984 3 1 iter: 13 12:39:49 -4.35 -3.08 -532.999556 3 1 iter: 14 12:40:48 -4.49 -3.31 -532.996863 3 1 iter: 15 12:41:48 -4.81 -3.45 -532.999225 3 1 iter: 16 12:42:48 -4.63 -3.32 -532.997028 3 1 iter: 17 12:43:48 -4.75 -3.48 -532.996651 3 1 iter: 18 12:44:48 -5.03 -3.51 -532.996538 2 1 iter: 19 12:45:47 -5.44 -3.64 -532.996848 2 1 iter: 20 12:46:47 -5.86 -3.53 -532.996413 2 1 iter: 21 12:47:47 -5.10 -3.80 -532.997471 3 1 iter: 22 12:48:45 -5.79 -3.75 -532.996514 3 1 iter: 23 12:49:43 -5.90 -4.14 -532.997028 2 1 iter: 24 12:50:42 -6.46 -3.90 -532.996698 2 1 iter: 25 12:51:40 -6.62 -4.18 -532.996483 2 1 iter: 26 12:52:38 -7.06 -4.41 -532.996546 2 1 iter: 27 12:53:37 -7.09 -4.56 -532.996636 2 1 iter: 28 12:54:35 -7.29 -4.39 -532.996601 2 1 iter: 29 12:55:34 -7.77 -4.69 -532.996586 2 1 Converged after 29 iterations. Dipole moment: (-68.432390, -40.484994, -0.673763) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.547511 Potential: -592.423037 External: +0.000000 XC: -395.461399 Entropy (-ST): -1.771046 Local: +24.225862 -------------------------- Free energy: -533.882108 Extrapolated: -532.996586 Dipole-layer corrected work functions: 5.683724, 7.727864 eV Fermi level: -6.70579 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.79863 0.47783 0 337 -6.74629 0.39991 0 338 -6.74071 0.39094 0 339 -6.71791 0.35350 1 336 -6.77437 0.44335 1 337 -6.72376 0.36320 1 338 -6.70316 0.32894 1 339 -6.65118 0.24451 No gap Forces in eV/Ang: 0 O -0.00055 0.00131 -0.32868 1 O -0.00228 0.00090 0.36314 2 O -0.45440 -0.00174 -0.66205 3 O 0.45455 -0.00159 -0.66222 4 O -0.00820 -0.01574 0.04774 5 O 0.00606 0.00392 0.37086 6 O -0.00086 -0.00577 -0.09111 7 O 0.00175 -0.00704 -0.08550 8 O 0.08113 0.09163 -0.10807 9 O -0.03055 -0.07564 -0.22086 10 O -0.01631 0.00374 0.10420 11 O -0.00311 -0.02966 0.10781 12 O 0.07169 -0.03789 0.08766 13 O 0.07736 -0.23394 0.08697 14 O -0.00028 -0.00534 -0.31796 15 O -0.00099 0.01606 0.43639 16 O -0.45526 0.00012 -0.65494 17 O 0.45565 0.00006 -0.65564 18 O -0.00206 -0.04368 0.10340 19 O 0.00968 -0.01351 0.41097 20 O -0.01203 -0.00744 -0.06821 21 O 0.01226 -0.00881 -0.06724 22 O 0.04383 -0.09721 -0.00671 23 O -0.07401 0.02515 0.14246 24 O -0.01968 -0.01855 0.05015 25 O 0.04962 -0.02329 0.03197 26 O 0.00306 -0.01947 0.04080 27 O -0.16153 0.04248 0.04344 28 O 0.22437 0.00049 0.11642 29 O -0.00053 -0.00109 -0.31029 30 O -0.00114 -0.01241 0.43720 31 O -0.45410 0.00141 -0.66224 32 O 0.45435 0.00106 -0.66239 33 O -0.00832 0.05979 0.15082 34 O 0.01384 -0.02983 0.39084 35 O -0.00038 0.00246 -0.08722 36 O 0.00119 0.00430 -0.08117 37 O -0.02013 -0.05102 -0.01659 38 O -0.00747 -0.01402 0.12595 39 O -0.03170 0.01673 0.12010 40 O 0.04029 0.05220 0.14929 41 O -0.07077 0.09797 0.16066 42 O -0.16940 0.25942 -0.00126 43 O -0.04295 0.17060 0.02040 44 O -0.00074 0.00205 1.44951 45 O -0.00027 -0.00250 1.41873 46 O -0.00015 0.00414 1.42109 47 Ru 0.00013 -0.00037 1.64787 48 Ru 0.00139 0.03462 -2.41041 49 Ru 0.00659 -0.00180 -0.02250 50 Ru -0.00026 0.03746 -0.33149 51 Ru 0.02681 0.03082 -0.11029 52 Ru -0.02519 -0.04555 -0.03920 53 Ru 0.08950 0.06930 0.42934 54 Ru -0.02023 -0.08470 -0.01190 55 Ru -0.00038 -0.00710 1.63272 56 Ru 0.00040 -0.00207 -2.39834 57 Ru 0.00203 -0.06195 -0.11780 58 Ru 0.00196 0.01495 -0.28498 59 Ru -0.00421 -0.02488 -0.02861 60 Ru -0.00661 0.01390 -0.08624 61 Ru 0.01745 0.01696 -0.06182 62 Ru -0.00017 0.00755 1.63047 63 Ru 0.00103 -0.03348 -2.41368 64 Ru 0.00311 0.03535 -0.14846 65 Ru 0.00036 -0.04484 -0.34045 66 Ru 0.00254 0.00956 -0.03824 67 Ru -0.00480 0.02337 -0.02327 68 Ru -0.07804 0.01600 0.02274 69 O -0.01036 0.04421 -0.05057 70 O 0.05788 -0.04706 0.10813 71 O 0.01516 -0.33986 0.06495 72 Ti -0.08119 0.14410 0.05663 73 Ti 0.04232 0.04195 0.02374 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200823 -0.001175 20.126655 ( 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 0.001320 -0.026147 23.373650 ( 0.0000, 0.0000, 0.0000) 9 O 3.217257 -0.010374 22.600072 ( 0.0000, 0.0000, 0.0000) 10 O 1.239314 1.552125 21.400945 ( 0.0000, 0.0000, 0.0000) 11 O 5.160909 1.556254 21.400938 ( 0.0000, 0.0000, 0.0000) 12 O 0.017154 0.008926 25.996546 ( 0.0000, 0.0000, 0.0000) 13 O 4.467354 1.479838 24.639781 ( 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 3.198714 3.116600 20.142786 ( 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 0.002877 3.142177 23.387646 ( 0.0000, 0.0000, 0.0000) 23 O 3.209456 3.112633 22.561424 ( 0.0000, 0.0000, 0.0000) 24 O 1.235487 4.660029 21.405532 ( 0.0000, 0.0000, 0.0000) 25 O 5.164487 4.661156 21.407189 ( 0.0000, 0.0000, 0.0000) 26 O 0.036334 3.075796 25.782610 ( 0.0000, 0.0000, 0.0000) 27 O 4.488639 4.631465 24.744708 ( 0.0000, 0.0000, 0.0000) 28 O 1.953241 4.665335 24.681216 ( 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 3.198406 6.196248 20.141196 ( 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 0.006067 6.195784 23.384831 ( 0.0000, 0.0000, 0.0000) 38 O 3.206603 6.205374 22.563847 ( 0.0000, 0.0000, 0.0000) 39 O 1.244802 7.762439 21.390398 ( 0.0000, 0.0000, 0.0000) 40 O 5.156147 7.758669 21.384444 ( 0.0000, 0.0000, 0.0000) 41 O 0.038761 6.239114 25.770820 ( 0.0000, 0.0000, 0.0000) 42 O 4.482376 7.831644 24.667692 ( 0.0000, 0.0000, 0.0000) 43 O 1.978629 7.830271 24.661269 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000635 -0.008853 21.410937 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202267 1.575290 21.385896 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217141 -0.011381 24.449724 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015938 1.480839 24.753973 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002368 3.108643 21.438590 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200989 4.659795 21.430673 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.026786 4.658383 24.718615 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002581 6.212321 21.439600 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201438 7.739081 21.383736 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033840 7.852093 24.773702 ( 0.0000, 0.0000, 0.0000) 69 O 3.224958 6.289557 26.734168 ( 0.0000, 0.0000, 0.0000) 70 O 3.103458 2.974195 26.693521 ( 0.0000, 0.0000, 0.0000) 71 O 1.948682 1.474962 24.598580 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.252445 6.178218 25.098150 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.194711 3.110984 25.062112 ( 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 12:57:43 -2.63 +inf -533.113968 3 1 iter: 2 12:58:42 -2.42 -2.59 -543.240944 4 1 iter: 3 12:59:40 -2.69 -1.60 -533.116311 4 1 iter: 4 13:00:39 -3.17 -2.64 -533.033891 3 1 iter: 5 13:01:37 -3.91 -2.88 -533.018406 3 1 iter: 6 13:02:36 -4.19 -3.08 -533.011654 3 1 iter: 7 13:03:34 -4.80 -3.44 -533.012108 2 1 iter: 8 13:04:33 -4.86 -3.42 -533.011735 3 1 iter: 9 13:05:32 -4.98 -3.70 -533.012622 2 1 iter: 10 13:06:31 -5.41 -3.56 -533.012407 3 1 iter: 11 13:07:30 -5.52 -3.55 -533.011829 3 1 iter: 12 13:08:29 -5.54 -3.68 -533.012295 3 1 iter: 13 13:09:27 -5.59 -3.85 -533.011987 2 1 iter: 14 13:10:26 -5.92 -4.15 -533.011926 2 1 iter: 15 13:11:24 -6.39 -4.25 -533.012045 2 1 iter: 16 13:12:23 -6.63 -4.17 -533.011864 2 1 iter: 17 13:13:22 -6.93 -4.17 -533.011804 2 1 iter: 18 13:14:20 -6.96 -4.24 -533.011916 2 1 iter: 19 13:15:19 -7.18 -4.37 -533.011897 2 1 iter: 20 13:16:17 -7.22 -4.48 -533.011806 2 1 iter: 21 13:17:15 -7.25 -4.54 -533.011880 2 1 iter: 22 13:18:14 -7.39 -4.64 -533.011835 2 1 iter: 23 13:19:12 -7.49 -4.68 -533.011823 2 1 Converged after 23 iterations. Dipole moment: (-68.879693, -40.629571, -0.670563) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.805521 Potential: -592.635180 External: +0.000000 XC: -395.525816 Entropy (-ST): -1.770535 Local: +24.228921 -------------------------- Free energy: -533.897091 Extrapolated: -533.011823 Dipole-layer corrected work functions: 5.683478, 7.717908 eV Fermi level: -6.70069 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.79580 0.48089 0 337 -6.74068 0.39910 0 338 -6.73515 0.39020 0 339 -6.71595 0.35872 1 336 -6.76987 0.44424 1 337 -6.71809 0.36226 1 338 -6.69831 0.32937 1 339 -6.64384 0.24105 No gap Forces in eV/Ang: 0 O -0.00039 0.00120 -0.33006 1 O -0.00188 0.00092 0.37400 2 O -0.45542 -0.00176 -0.66020 3 O 0.45548 -0.00164 -0.66029 4 O -0.00624 -0.00964 -0.03544 5 O 0.00431 0.00473 0.35823 6 O -0.00597 -0.00466 -0.08541 7 O 0.00668 -0.00589 -0.08059 8 O 0.04346 0.04717 -0.04475 9 O -0.02592 -0.03146 -0.10947 10 O 0.00052 0.00205 0.07278 11 O 0.00220 -0.02470 0.06672 12 O 0.06405 -0.03649 0.11134 13 O 0.01250 -0.18501 0.07943 14 O -0.00029 -0.00506 -0.31845 15 O -0.00059 0.01649 0.44520 16 O -0.45645 0.00009 -0.65293 17 O 0.45674 0.00003 -0.65357 18 O -0.00152 -0.02231 -0.00317 19 O 0.00758 -0.01600 0.40650 20 O -0.02018 -0.00582 -0.05756 21 O 0.02052 -0.00676 -0.05683 22 O 0.03591 -0.05705 0.03392 23 O -0.05442 -0.00774 0.16970 24 O 0.00551 -0.01379 0.01594 25 O 0.01913 -0.01535 -0.01041 26 O -0.01637 -0.03844 0.00195 27 O -0.22073 0.06233 0.06277 28 O 0.25336 0.01894 0.10968 29 O -0.00047 -0.00128 -0.31183 30 O -0.00068 -0.01337 0.44638 31 O -0.45513 0.00146 -0.66029 32 O 0.45536 0.00117 -0.66045 33 O -0.00683 0.03522 -0.01766 34 O 0.01257 -0.02691 0.38551 35 O -0.00593 -0.00005 -0.08140 36 O 0.00678 0.00147 -0.07590 37 O -0.01868 -0.05590 0.03234 38 O -0.00253 -0.00439 0.15312 39 O -0.01462 -0.00174 0.07542 40 O 0.01743 0.02792 0.10866 41 O -0.06351 0.08902 0.10981 42 O -0.15727 0.16137 0.02136 43 O -0.01120 0.10592 0.03165 44 O -0.00057 0.00161 1.45047 45 O -0.00035 -0.00177 1.41917 46 O -0.00005 0.00378 1.42095 47 Ru 0.00003 -0.00016 1.64891 48 Ru 0.00133 0.03400 -2.40505 49 Ru 0.00519 -0.00275 0.01409 50 Ru 0.00038 0.04155 -0.34408 51 Ru 0.02262 0.02955 -0.04395 52 Ru -0.03248 -0.00465 -0.04806 53 Ru 0.07639 0.06141 0.33633 54 Ru -0.01286 -0.04441 0.00226 55 Ru -0.00033 -0.00752 1.63394 56 Ru 0.00040 -0.00155 -2.38927 57 Ru 0.00058 -0.06789 -0.06661 58 Ru 0.00177 0.01127 -0.29458 59 Ru -0.00115 -0.02539 0.00499 60 Ru -0.01076 0.00561 -0.07845 61 Ru 0.02695 0.00946 -0.05011 62 Ru -0.00018 0.00774 1.63191 63 Ru 0.00070 -0.03312 -2.40729 64 Ru 0.00133 0.04145 -0.08150 65 Ru 0.00024 -0.04555 -0.35322 66 Ru -0.00322 0.01248 0.00905 67 Ru -0.00827 -0.01729 -0.04985 68 Ru -0.03697 0.03433 -0.00650 69 O -0.02139 0.06132 0.03535 70 O 0.07877 -0.00401 0.11419 71 O 0.05353 -0.19711 0.07593 72 Ti -0.07481 0.16900 -0.03223 73 Ti 0.02265 -0.08395 0.01543 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200451 -0.001755 20.129799 ( 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 0.004241 -0.023592 23.369430 ( 0.0000, 0.0000, 0.0000) 9 O 3.216206 -0.013826 22.596967 ( 0.0000, 0.0000, 0.0000) 10 O 1.238590 1.552811 21.406282 ( 0.0000, 0.0000, 0.0000) 11 O 5.161141 1.555539 21.405142 ( 0.0000, 0.0000, 0.0000) 12 O 0.019557 0.008111 26.013395 ( 0.0000, 0.0000, 0.0000) 13 O 4.469822 1.470608 24.642324 ( 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 3.198454 3.115112 20.148891 ( 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 0.002622 3.143262 23.388389 ( 0.0000, 0.0000, 0.0000) 23 O 3.208514 3.114312 22.563309 ( 0.0000, 0.0000, 0.0000) 24 O 1.234810 4.658710 21.408410 ( 0.0000, 0.0000, 0.0000) 25 O 5.166398 4.660180 21.409039 ( 0.0000, 0.0000, 0.0000) 26 O 0.036733 3.072162 25.781964 ( 0.0000, 0.0000, 0.0000) 27 O 4.485631 4.631825 24.754134 ( 0.0000, 0.0000, 0.0000) 28 O 1.957619 4.664215 24.693303 ( 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 3.197994 6.197526 20.148474 ( 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 0.004953 6.189040 23.384708 ( 0.0000, 0.0000, 0.0000) 38 O 3.206659 6.204253 22.566634 ( 0.0000, 0.0000, 0.0000) 39 O 1.243900 7.762049 21.394811 ( 0.0000, 0.0000, 0.0000) 40 O 5.157310 7.759701 21.389460 ( 0.0000, 0.0000, 0.0000) 41 O 0.035874 6.245165 25.774191 ( 0.0000, 0.0000, 0.0000) 42 O 4.478101 7.842383 24.668866 ( 0.0000, 0.0000, 0.0000) 43 O 1.973960 7.837904 24.662851 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001747 -0.007989 21.406107 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202092 1.573626 21.387908 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216952 -0.009696 24.458069 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014609 1.472532 24.755239 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002297 3.107844 21.438814 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201437 4.659883 21.431624 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.026492 4.658577 24.718020 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003174 6.212003 21.438222 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201710 7.739698 21.386701 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.029313 7.858503 24.776663 ( 0.0000, 0.0000, 0.0000) 69 O 3.222480 6.295685 26.741591 ( 0.0000, 0.0000, 0.0000) 70 O 3.114467 2.976960 26.706059 ( 0.0000, 0.0000, 0.0000) 71 O 1.947091 1.463570 24.605020 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.248719 6.180311 25.107068 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.195356 3.113503 25.072901 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:21:22 -2.23 +inf -533.070679 3 1 iter: 2 13:22:22 -2.91 -2.80 -533.631775 3 1 iter: 3 13:23:16 -3.12 -2.22 -533.623920 3 1 iter: 4 13:24:06 -3.66 -2.19 -533.051070 3 1 iter: 5 13:24:56 -4.11 -3.01 -533.039756 3 1 iter: 6 13:25:47 -4.58 -3.14 -533.035998 3 1 iter: 7 13:26:37 -4.74 -3.21 -533.034949 3 1 iter: 8 13:27:27 -4.78 -3.44 -533.035185 3 1 iter: 9 13:28:18 -4.87 -3.38 -533.040423 3 1 iter: 10 13:29:08 -4.79 -3.10 -533.036188 2 1 iter: 11 13:29:58 -4.98 -3.33 -533.034283 3 1 iter: 12 13:30:48 -5.09 -3.55 -533.033031 3 1 iter: 13 13:31:39 -5.69 -3.78 -533.033097 3 1 iter: 14 13:32:29 -5.95 -3.82 -533.032900 2 1 iter: 15 13:33:19 -6.11 -4.02 -533.032929 2 1 iter: 16 13:34:09 -6.14 -4.03 -533.033201 2 1 iter: 17 13:35:00 -6.20 -4.06 -533.033008 2 1 iter: 18 13:35:50 -6.66 -4.35 -533.032921 2 1 iter: 19 13:36:41 -6.43 -4.06 -533.033040 2 1 iter: 20 13:37:31 -6.81 -4.50 -533.032968 2 1 iter: 21 13:38:22 -7.05 -4.62 -533.033028 2 1 iter: 22 13:39:12 -7.14 -4.56 -533.032993 2 1 iter: 23 13:40:02 -7.38 -4.67 -533.032930 2 1 iter: 24 13:41:02 -7.37 -4.31 -533.032959 2 1 iter: 25 13:42:02 -7.99 -5.00 -533.032957 2 1 Converged after 25 iterations. Dipole moment: (-68.795246, -40.597209, -0.675690) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.312734 Potential: -591.439053 External: +0.000000 XC: -395.264680 Entropy (-ST): -1.763233 Local: +24.239659 -------------------------- Free energy: -533.914573 Extrapolated: -533.032957 Dipole-layer corrected work functions: 5.683630, 7.733614 eV Fermi level: -6.70862 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.81063 0.49000 0 337 -6.74842 0.39880 0 338 -6.74457 0.39261 0 339 -6.72813 0.36574 1 336 -6.77956 0.44685 1 337 -6.72590 0.36205 1 338 -6.70650 0.32980 1 339 -6.65014 0.23855 No gap Forces in eV/Ang: 0 O -0.00031 0.00096 -0.33116 1 O -0.00158 0.00089 0.38047 2 O -0.45554 -0.00200 -0.66049 3 O 0.45552 -0.00189 -0.66055 4 O -0.00652 -0.00309 -0.08676 5 O 0.00575 0.00773 0.34291 6 O -0.00956 -0.00322 -0.07672 7 O 0.01021 -0.00452 -0.07226 8 O 0.01309 0.03024 0.01106 9 O -0.03309 0.02271 0.10393 10 O 0.03248 -0.00094 0.01626 11 O -0.01304 -0.01558 0.01569 12 O 0.02379 -0.03109 -0.00262 13 O -0.02128 -0.07634 0.07185 14 O -0.00017 -0.00466 -0.31698 15 O -0.00031 0.01626 0.45146 16 O -0.45701 0.00011 -0.65327 17 O 0.45725 0.00002 -0.65381 18 O -0.00088 -0.01226 -0.06934 19 O 0.00756 -0.02409 0.41107 20 O -0.02580 -0.00481 -0.04424 21 O 0.02636 -0.00551 -0.04420 22 O 0.04157 -0.07815 0.06959 23 O -0.03829 -0.04782 0.17731 24 O 0.03208 -0.00583 -0.02721 25 O -0.02720 -0.01015 -0.04830 26 O -0.02452 -0.05394 -0.01785 27 O -0.15811 0.05837 0.05544 28 O 0.21662 0.03213 0.15204 29 O -0.00048 -0.00135 -0.31107 30 O -0.00009 -0.01348 0.45164 31 O -0.45532 0.00170 -0.66067 32 O 0.45555 0.00148 -0.66080 33 O -0.00152 0.01932 -0.14502 34 O 0.01320 -0.02131 0.38710 35 O -0.00945 -0.00307 -0.07196 36 O 0.01019 -0.00152 -0.06744 37 O -0.01058 -0.01933 0.08078 38 O 0.00322 0.00802 0.15470 39 O 0.00559 -0.01361 0.03851 40 O -0.00178 0.00142 0.06456 41 O -0.05510 0.06975 0.05284 42 O -0.09349 0.02901 0.05658 43 O -0.01671 0.03368 0.06083 44 O -0.00043 0.00121 1.45066 45 O -0.00033 -0.00034 1.41888 46 O -0.00001 0.00292 1.42060 47 Ru 0.00002 -0.00007 1.64693 48 Ru 0.00123 0.03290 -2.40216 49 Ru 0.00436 -0.00412 0.03265 50 Ru -0.00025 0.05239 -0.35543 51 Ru 0.00607 0.01134 0.06053 52 Ru -0.02947 0.03428 -0.01133 53 Ru 0.00950 0.02665 0.09401 54 Ru 0.02118 0.02868 0.05729 55 Ru -0.00017 -0.00774 1.63215 56 Ru 0.00034 -0.00117 -2.38432 57 Ru -0.00015 -0.07095 -0.03051 58 Ru 0.00049 0.00812 -0.29737 59 Ru 0.00132 -0.00771 0.04785 60 Ru -0.01185 -0.00520 -0.02418 61 Ru 0.01271 0.01971 -0.02408 62 Ru -0.00012 0.00786 1.63033 63 Ru 0.00040 -0.03214 -2.40381 64 Ru -0.00056 0.04372 -0.03980 65 Ru -0.00051 -0.05337 -0.36482 66 Ru -0.00978 -0.00194 0.06765 67 Ru -0.00891 -0.06017 -0.02448 68 Ru 0.00232 0.00349 0.01116 69 O 0.00715 0.04512 0.02746 70 O 0.07934 -0.05861 0.01380 71 O 0.04561 -0.07505 0.12098 72 Ti -0.09965 0.18428 -0.03154 73 Ti 0.01668 -0.15048 0.04676 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200028 -0.002213 20.130411 ( 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 0.006571 -0.021128 23.366973 ( 0.0000, 0.0000, 0.0000) 9 O 3.214849 -0.015509 22.597225 ( 0.0000, 0.0000, 0.0000) 10 O 1.238788 1.553288 21.410157 ( 0.0000, 0.0000, 0.0000) 11 O 5.160962 1.554806 21.408229 ( 0.0000, 0.0000, 0.0000) 12 O 0.021704 0.007129 26.025096 ( 0.0000, 0.0000, 0.0000) 13 O 4.471035 1.463528 24.645004 ( 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 3.198264 3.113890 20.151805 ( 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 0.003290 3.142386 23.390460 ( 0.0000, 0.0000, 0.0000) 23 O 3.207329 3.114371 22.568331 ( 0.0000, 0.0000, 0.0000) 24 O 1.235040 4.657682 21.409873 ( 0.0000, 0.0000, 0.0000) 25 O 5.167054 4.659314 21.409429 ( 0.0000, 0.0000, 0.0000) 26 O 0.036833 3.068350 25.781170 ( 0.0000, 0.0000, 0.0000) 27 O 4.480731 4.633065 24.761891 ( 0.0000, 0.0000, 0.0000) 28 O 1.964581 4.664014 24.705172 ( 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 3.197740 6.198632 20.150695 ( 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 0.004034 6.183974 23.386269 ( 0.0000, 0.0000, 0.0000) 38 O 3.206780 6.203619 22.571951 ( 0.0000, 0.0000, 0.0000) 39 O 1.243470 7.761485 21.398509 ( 0.0000, 0.0000, 0.0000) 40 O 5.157995 7.760339 21.393977 ( 0.0000, 0.0000, 0.0000) 41 O 0.032863 6.250786 25.777273 ( 0.0000, 0.0000, 0.0000) 42 O 4.473377 7.849786 24.670496 ( 0.0000, 0.0000, 0.0000) 43 O 1.970429 7.843235 24.665007 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002595 -0.007276 21.404171 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201429 1.573295 21.389417 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216831 -0.008169 24.466336 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013961 1.467287 24.757595 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002285 3.107221 21.440030 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201519 4.659863 21.432272 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.026339 4.659152 24.717120 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003390 6.211649 21.438679 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201714 7.738848 21.388599 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.026219 7.862971 24.779032 ( 0.0000, 0.0000, 0.0000) 69 O 3.220965 6.300727 26.747007 ( 0.0000, 0.0000, 0.0000) 70 O 3.123732 2.977484 26.714962 ( 0.0000, 0.0000, 0.0000) 71 O 1.946632 1.455201 24.611915 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.244053 6.185064 25.113083 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196276 3.112484 25.081085 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:44:12 -2.43 +inf -533.125744 3 1 iter: 2 13:45:12 -2.51 -2.62 -540.300464 3 1 iter: 3 13:46:12 -2.67 -1.69 -533.090996 3 1 iter: 4 13:47:12 -3.72 -2.75 -533.049607 3 1 iter: 5 13:48:12 -4.10 -3.31 -533.047236 3 1 iter: 6 13:49:12 -4.58 -3.33 -533.047108 3 1 iter: 7 13:50:10 -4.91 -3.32 -533.046650 3 1 iter: 8 13:51:09 -5.02 -3.41 -533.048947 3 1 iter: 9 13:52:07 -5.52 -3.29 -533.045557 3 1 iter: 10 13:53:06 -5.50 -3.61 -533.045690 2 1 iter: 11 13:54:05 -5.23 -3.60 -533.045414 3 1 iter: 12 13:55:03 -5.35 -3.62 -533.044617 2 1 iter: 13 13:56:02 -5.73 -4.00 -533.044542 3 1 iter: 14 13:57:00 -6.38 -4.05 -533.044720 3 1 iter: 15 13:57:59 -6.36 -4.04 -533.044484 2 1 iter: 16 13:58:58 -6.47 -4.05 -533.044523 2 1 iter: 17 13:59:56 -6.72 -4.16 -533.044501 2 1 iter: 18 14:00:55 -6.89 -4.29 -533.044513 2 1 iter: 19 14:01:54 -7.09 -4.23 -533.044501 2 1 iter: 20 14:02:52 -6.56 -4.34 -533.044892 3 1 iter: 21 14:03:52 -6.82 -3.98 -533.044524 2 1 iter: 22 14:04:50 -7.08 -4.54 -533.044562 2 1 iter: 23 14:05:49 -7.19 -4.72 -533.044560 2 1 iter: 24 14:06:47 -7.57 -4.73 -533.044556 2 1 Converged after 24 iterations. Dipole moment: (-68.770637, -40.686752, -0.679984) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.903395 Potential: -590.310585 External: +0.000000 XC: -395.006953 Entropy (-ST): -1.759776 Local: +24.249475 -------------------------- Free energy: -533.924443 Extrapolated: -533.044556 Dipole-layer corrected work functions: 5.683650, 7.746664 eV Fermi level: -6.71516 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.82161 0.49571 0 337 -6.75531 0.39937 0 338 -6.75253 0.39491 0 339 -6.73623 0.36833 1 336 -6.78692 0.44805 1 337 -6.73271 0.36252 1 338 -6.71332 0.33027 1 339 -6.65590 0.23736 No gap Forces in eV/Ang: 0 O -0.00028 0.00052 -0.33167 1 O -0.00137 0.00096 0.38191 2 O -0.45477 -0.00208 -0.66082 3 O 0.45471 -0.00199 -0.66083 4 O -0.00586 0.00070 -0.08268 5 O 0.00709 0.00809 0.33888 6 O -0.01063 -0.00207 -0.07416 7 O 0.01106 -0.00329 -0.06991 8 O -0.01176 0.01732 0.05835 9 O -0.03751 0.04828 0.21178 10 O 0.05098 -0.00146 -0.02886 11 O -0.02232 -0.00651 -0.02540 12 O 0.00726 -0.02218 -0.02759 13 O -0.01524 0.00551 0.07451 14 O -0.00011 -0.00356 -0.31591 15 O -0.00026 0.01634 0.45357 16 O -0.45653 0.00011 -0.65366 17 O 0.45675 -0.00001 -0.65412 18 O -0.00003 -0.00735 -0.09610 19 O 0.00784 -0.02966 0.41935 20 O -0.02772 -0.00525 -0.03943 21 O 0.02823 -0.00567 -0.03967 22 O 0.03830 -0.06973 0.07370 23 O -0.01239 -0.05295 0.11526 24 O 0.03646 0.00216 -0.04577 25 O -0.05221 -0.00644 -0.05551 26 O -0.03058 -0.04326 -0.00772 27 O -0.03496 0.06516 0.04051 28 O 0.01604 0.02858 0.11673 29 O -0.00040 -0.00196 -0.31079 30 O 0.00022 -0.01367 0.45225 31 O -0.45454 0.00181 -0.66110 32 O 0.45480 0.00164 -0.66117 33 O 0.00260 0.01136 -0.16857 34 O 0.01353 -0.01651 0.39384 35 O -0.00991 -0.00434 -0.06988 36 O 0.01031 -0.00307 -0.06616 37 O 0.00288 0.03354 0.09199 38 O 0.00409 0.00610 0.09562 39 O 0.01712 -0.01510 0.01351 40 O -0.00634 -0.01131 0.03398 41 O -0.03335 0.01775 -0.00362 42 O 0.01348 -0.04369 0.09018 43 O -0.02099 0.00145 0.07105 44 O -0.00038 0.00129 1.45072 45 O -0.00033 0.00072 1.41873 46 O 0.00002 0.00192 1.42070 47 Ru -0.00002 -0.00011 1.64490 48 Ru 0.00119 0.03211 -2.39955 49 Ru 0.00397 -0.00529 0.04277 50 Ru -0.00057 0.05899 -0.35856 51 Ru -0.00639 -0.00371 0.11071 52 Ru -0.01516 0.04137 0.03326 53 Ru -0.04578 -0.00794 -0.09252 54 Ru 0.04053 0.06836 0.08076 55 Ru -0.00007 -0.00759 1.63067 56 Ru 0.00027 -0.00096 -2.38147 57 Ru -0.00019 -0.07316 -0.01100 58 Ru -0.00016 0.00620 -0.29463 59 Ru 0.00245 0.00140 0.06191 60 Ru -0.00909 -0.01691 0.04387 61 Ru -0.00247 0.02331 0.02374 62 Ru -0.00008 0.00778 1.62898 63 Ru 0.00017 -0.03148 -2.40146 64 Ru -0.00176 0.04567 -0.02605 65 Ru -0.00063 -0.05791 -0.36751 66 Ru -0.01178 -0.01667 0.08579 67 Ru -0.00628 -0.06242 0.01624 68 Ru 0.00771 -0.01872 0.02654 69 O -0.00165 0.05742 0.05767 70 O 0.05454 -0.09560 0.01005 71 O 0.03500 -0.02971 0.12698 72 Ti -0.11507 0.14917 -0.01065 73 Ti 0.01864 -0.12223 0.04261 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199612 -0.002514 20.129611 ( 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 0.007750 -0.019308 23.366608 ( 0.0000, 0.0000, 0.0000) 9 O 3.213594 -0.015897 22.600731 ( 0.0000, 0.0000, 0.0000) 10 O 1.239833 1.553717 21.412815 ( 0.0000, 0.0000, 0.0000) 11 O 5.160570 1.554280 21.409885 ( 0.0000, 0.0000, 0.0000) 12 O 0.022840 0.006514 26.037830 ( 0.0000, 0.0000, 0.0000) 13 O 4.470869 1.459046 24.647646 ( 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 3.198167 3.113073 20.152331 ( 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 0.003827 3.141528 23.393894 ( 0.0000, 0.0000, 0.0000) 23 O 3.207017 3.113661 22.573954 ( 0.0000, 0.0000, 0.0000) 24 O 1.235929 4.656823 21.410431 ( 0.0000, 0.0000, 0.0000) 25 O 5.166712 4.658617 21.408871 ( 0.0000, 0.0000, 0.0000) 26 O 0.036243 3.063610 25.780245 ( 0.0000, 0.0000, 0.0000) 27 O 4.476378 4.634819 24.771015 ( 0.0000, 0.0000, 0.0000) 28 O 1.969286 4.663964 24.718409 ( 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 3.197643 6.199117 20.149579 ( 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 0.003442 6.179943 23.389383 ( 0.0000, 0.0000, 0.0000) 38 O 3.207072 6.203023 22.577773 ( 0.0000, 0.0000, 0.0000) 39 O 1.243656 7.760579 21.401317 ( 0.0000, 0.0000, 0.0000) 40 O 5.158481 7.760185 21.397334 ( 0.0000, 0.0000, 0.0000) 41 O 0.030264 6.255976 25.778654 ( 0.0000, 0.0000, 0.0000) 42 O 4.469922 7.853819 24.673345 ( 0.0000, 0.0000, 0.0000) 43 O 1.967479 7.846620 24.667784 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003142 -0.007052 21.404446 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200859 1.573758 21.391123 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.215503 -0.007422 24.470934 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013284 1.462869 24.761848 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002357 3.106875 21.442349 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201590 4.659539 21.434167 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.025708 4.659813 24.717145 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003487 6.210853 21.440692 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201726 7.736984 21.390234 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.023659 7.867546 24.782338 ( 0.0000, 0.0000, 0.0000) 69 O 3.219065 6.306907 26.754853 ( 0.0000, 0.0000, 0.0000) 70 O 3.134571 2.977926 26.725730 ( 0.0000, 0.0000, 0.0000) 71 O 1.946664 1.449582 24.619416 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.238368 6.190569 25.120589 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197016 3.109460 25.090774 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:08:56 -2.39 +inf -533.733921 3 1 iter: 2 14:09:55 -1.62 -2.16 -596.450722 36 1 iter: 3 14:10:54 -2.22 -1.23 -545.004983 34 1 iter: 4 14:11:53 -2.05 -1.59 -533.111781 4 1 iter: 5 14:12:51 -2.83 -2.73 -533.061097 3 1 iter: 6 14:13:50 -3.33 -3.29 -533.069102 3 1 iter: 7 14:14:49 -3.91 -3.02 -533.064258 3 1 iter: 8 14:15:47 -4.47 -3.12 -533.059525 3 1 iter: 9 14:16:41 -4.37 -3.32 -533.057665 3 1 iter: 10 14:17:31 -4.54 -3.38 -533.061148 2 1 iter: 11 14:18:21 -4.77 -3.16 -533.056391 2 1 iter: 12 14:19:17 -4.97 -3.40 -533.054518 3 1 iter: 13 14:20:08 -5.13 -3.58 -533.053751 2 1 iter: 14 14:20:58 -5.15 -3.77 -533.053239 3 1 iter: 15 14:21:48 -5.40 -3.95 -533.053033 2 1 iter: 16 14:22:38 -5.88 -4.11 -533.053130 2 1 iter: 17 14:23:29 -6.09 -4.12 -533.053136 2 1 iter: 18 14:24:19 -6.18 -3.93 -533.053368 2 1 iter: 19 14:25:09 -6.40 -3.99 -533.053122 2 1 iter: 20 14:25:59 -6.80 -4.46 -533.053131 2 1 iter: 21 14:26:49 -7.01 -4.50 -533.053185 2 1 iter: 22 14:27:40 -7.35 -4.47 -533.053164 2 1 iter: 23 14:28:30 -7.45 -4.52 -533.053166 2 1 Converged after 23 iterations. Dipole moment: (-68.615828, -40.797460, -0.683351) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.343540 Potential: -589.062437 External: +0.000000 XC: -394.712390 Entropy (-ST): -1.757922 Local: +24.257083 -------------------------- Free energy: -533.932127 Extrapolated: -533.053166 Dipole-layer corrected work functions: 5.684575, 7.757804 eV Fermi level: -6.72119 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.83220 0.50143 0 337 -6.76320 0.40234 0 338 -6.75902 0.39564 0 339 -6.74290 0.36937 1 336 -6.79353 0.44890 1 337 -6.73943 0.36366 1 338 -6.71897 0.32964 1 339 -6.66223 0.23782 No gap Forces in eV/Ang: 0 O -0.00019 -0.00015 -0.33416 1 O -0.00122 0.00114 0.38113 2 O -0.45505 -0.00235 -0.66127 3 O 0.45497 -0.00227 -0.66125 4 O -0.00381 0.00013 -0.03133 5 O 0.00892 0.00635 0.35049 6 O -0.01024 -0.00174 -0.07576 7 O 0.01031 -0.00283 -0.07173 8 O -0.02462 0.00572 0.09314 9 O -0.03253 0.04457 0.18570 10 O 0.04243 -0.00357 -0.04975 11 O -0.02113 0.00060 -0.04201 12 O 0.01230 -0.03116 -0.14095 13 O 0.00819 0.03686 0.08471 14 O -0.00007 -0.00283 -0.31753 15 O -0.00026 0.01602 0.45337 16 O -0.45711 0.00012 -0.65422 17 O 0.45733 -0.00002 -0.65458 18 O 0.00146 -0.00038 -0.07892 19 O 0.00858 -0.03479 0.43557 20 O -0.02774 -0.00656 -0.03999 21 O 0.02803 -0.00677 -0.04028 22 O 0.03541 -0.06608 0.05785 23 O -0.00677 -0.04131 0.05737 24 O 0.02481 0.00795 -0.03825 25 O -0.05601 -0.00606 -0.03690 26 O -0.03023 -0.01216 0.03371 27 O 0.06342 0.06616 0.00751 28 O -0.14413 0.01390 0.08585 29 O -0.00034 -0.00237 -0.31286 30 O 0.00032 -0.01317 0.45123 31 O -0.45478 0.00207 -0.66167 32 O 0.45506 0.00195 -0.66167 33 O 0.00563 -0.00079 -0.12152 34 O 0.01368 -0.01294 0.40937 35 O -0.00862 -0.00400 -0.07225 36 O 0.00856 -0.00296 -0.06944 37 O 0.01318 0.09650 0.07528 38 O -0.00581 0.00272 0.02082 39 O 0.01444 -0.01160 0.00260 40 O -0.00596 -0.01291 0.02083 41 O -0.03090 -0.02460 -0.00130 42 O 0.08786 -0.07130 0.10316 43 O -0.01608 -0.01021 0.07180 44 O -0.00038 0.00161 1.44576 45 O -0.00029 0.00076 1.41401 46 O 0.00002 0.00168 1.41636 47 Ru -0.00004 -0.00025 1.64369 48 Ru 0.00110 0.03180 -2.40468 49 Ru 0.00377 -0.00620 0.04573 50 Ru -0.00077 0.06296 -0.35459 51 Ru -0.00911 -0.01076 0.10672 52 Ru 0.00350 0.02966 0.04724 53 Ru -0.05109 -0.03651 -0.15351 54 Ru 0.04291 0.07600 0.08017 55 Ru 0.00000 -0.00761 1.62977 56 Ru 0.00020 -0.00098 -2.38775 57 Ru 0.00008 -0.07410 -0.00307 58 Ru -0.00053 0.00544 -0.28809 59 Ru 0.00227 -0.00073 0.04538 60 Ru -0.00601 -0.01758 0.06855 61 Ru -0.02242 0.01776 0.06177 62 Ru -0.00007 0.00795 1.62823 63 Ru 0.00005 -0.03127 -2.40730 64 Ru -0.00206 0.04624 -0.03133 65 Ru -0.00053 -0.06005 -0.36332 66 Ru -0.00946 -0.01957 0.07095 67 Ru -0.00085 -0.04159 0.03442 68 Ru -0.00550 -0.03491 0.03080 69 O -0.04733 0.08615 0.06711 70 O 0.06151 -0.11252 -0.03562 71 O 0.00878 0.02624 0.10397 72 Ti -0.11039 0.09985 0.04909 73 Ti 0.01995 -0.05657 0.05723 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199231 -0.002743 20.127937 ( 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 0.008098 -0.017767 23.368477 ( 0.0000, 0.0000, 0.0000) 9 O 3.211901 -0.015065 22.606382 ( 0.0000, 0.0000, 0.0000) 10 O 1.241551 1.553869 21.413559 ( 0.0000, 0.0000, 0.0000) 11 O 5.159799 1.553817 21.410205 ( 0.0000, 0.0000, 0.0000) 12 O 0.024091 0.005218 26.042298 ( 0.0000, 0.0000, 0.0000) 13 O 4.470848 1.456392 24.651630 ( 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 3.198151 3.112444 20.150481 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.005312 3.138805 23.397681 ( 0.0000, 0.0000, 0.0000) 23 O 3.206316 3.112052 22.580264 ( 0.0000, 0.0000, 0.0000) 24 O 1.237167 4.656440 21.409823 ( 0.0000, 0.0000, 0.0000) 25 O 5.165216 4.657980 21.407454 ( 0.0000, 0.0000, 0.0000) 26 O 0.035042 3.060171 25.780522 ( 0.0000, 0.0000, 0.0000) 27 O 4.473433 4.637884 24.776927 ( 0.0000, 0.0000, 0.0000) 28 O 1.970982 4.664505 24.729131 ( 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 3.197700 6.199575 20.145432 ( 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 0.003308 6.179618 23.393392 ( 0.0000, 0.0000, 0.0000) 38 O 3.207118 6.202739 22.583158 ( 0.0000, 0.0000, 0.0000) 39 O 1.244078 7.759749 21.403456 ( 0.0000, 0.0000, 0.0000) 40 O 5.158686 7.759908 21.400424 ( 0.0000, 0.0000, 0.0000) 41 O 0.027626 6.259085 25.780146 ( 0.0000, 0.0000, 0.0000) 42 O 4.468611 7.855174 24.677531 ( 0.0000, 0.0000, 0.0000) 43 O 1.965553 7.848694 24.671329 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003374 -0.007021 21.407098 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200324 1.574830 21.392708 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214201 -0.007481 24.472825 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013717 1.462038 24.766471 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002454 3.106521 21.444911 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201371 4.658994 21.436226 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.024928 4.660741 24.718189 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003264 6.209998 21.443814 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201630 7.734617 21.391401 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021910 7.869419 24.784984 ( 0.0000, 0.0000, 0.0000) 69 O 3.216850 6.312818 26.761063 ( 0.0000, 0.0000, 0.0000) 70 O 3.142827 2.975322 26.731891 ( 0.0000, 0.0000, 0.0000) 71 O 1.947384 1.446037 24.626714 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.231854 6.197599 25.125797 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198112 3.105348 25.097540 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:30:22 -2.58 +inf -533.090838 3 1 iter: 2 14:31:12 -3.07 -2.86 -534.227667 3 1 iter: 3 14:32:03 -3.35 -2.06 -533.103785 3 1 iter: 4 14:32:53 -4.18 -2.77 -533.068382 3 1 iter: 5 14:33:43 -4.68 -3.16 -533.063703 3 1 iter: 6 14:34:33 -5.00 -3.36 -533.063029 3 1 iter: 7 14:35:23 -5.32 -3.38 -533.062265 3 1 iter: 8 14:36:14 -5.29 -3.57 -533.061594 2 1 iter: 9 14:37:04 -5.39 -3.74 -533.061601 2 1 iter: 10 14:37:54 -5.41 -3.81 -533.061736 2 1 iter: 11 14:38:44 -5.44 -3.77 -533.066538 2 1 iter: 12 14:39:35 -5.42 -3.20 -533.061345 2 1 iter: 13 14:40:25 -5.78 -4.15 -533.061301 3 1 iter: 14 14:41:15 -6.36 -4.07 -533.061335 2 1 iter: 15 14:42:05 -6.77 -4.29 -533.061298 2 1 iter: 16 14:42:56 -6.98 -4.33 -533.061353 2 1 iter: 17 14:43:46 -7.16 -4.38 -533.061377 2 1 iter: 18 14:44:36 -6.80 -4.05 -533.061386 2 1 iter: 19 14:45:27 -7.07 -4.34 -533.061310 2 1 iter: 20 14:46:17 -6.98 -4.45 -533.061392 2 1 iter: 21 14:47:07 -7.08 -4.49 -533.061352 2 1 iter: 22 14:47:58 -7.53 -4.99 -533.061365 2 1 Converged after 22 iterations. Dipole moment: (-68.514711, -40.879710, -0.685013) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.397144 Potential: -588.315320 External: +0.000000 XC: -394.525907 Entropy (-ST): -1.759184 Local: +24.262308 -------------------------- Free energy: -533.940957 Extrapolated: -533.061365 Dipole-layer corrected work functions: 5.683748, 7.762017 eV Fermi level: -6.72288 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.83403 0.50161 0 337 -6.76692 0.40556 0 338 -6.76019 0.39481 0 339 -6.74436 0.36899 1 336 -6.79600 0.45004 1 337 -6.74206 0.36520 1 338 -6.72097 0.33015 1 339 -6.66367 0.23742 No gap Forces in eV/Ang: 0 O -0.00019 -0.00102 -0.33320 1 O -0.00108 0.00139 0.37844 2 O -0.45475 -0.00234 -0.66072 3 O 0.45471 -0.00225 -0.66066 4 O -0.00176 -0.00186 0.03472 5 O 0.00961 0.00221 0.37501 6 O -0.00871 -0.00214 -0.07848 7 O 0.00860 -0.00320 -0.07481 8 O -0.02103 0.00720 0.09180 9 O -0.01811 0.02310 0.05327 10 O 0.00779 -0.00563 -0.03437 11 O -0.00482 0.00138 -0.02820 12 O 0.00173 -0.02615 -0.10577 13 O 0.01568 0.03355 0.09167 14 O -0.00006 -0.00238 -0.31615 15 O -0.00035 0.01608 0.45238 16 O -0.45678 0.00009 -0.65380 17 O 0.45699 -0.00004 -0.65408 18 O 0.00129 0.00546 -0.02075 19 O 0.00861 -0.03603 0.44886 20 O -0.02504 -0.00828 -0.04294 21 O 0.02523 -0.00825 -0.04311 22 O 0.02499 -0.02386 0.03482 23 O -0.02040 -0.01562 -0.01184 24 O -0.00261 0.00589 -0.01098 25 O -0.03219 -0.00825 0.00011 26 O -0.02962 0.00946 0.07583 27 O 0.10328 0.05346 0.00222 28 O -0.21074 -0.00163 0.10314 29 O -0.00028 -0.00263 -0.31189 30 O 0.00029 -0.01288 0.44883 31 O -0.45442 0.00205 -0.66117 32 O 0.45471 0.00195 -0.66113 33 O 0.00644 -0.01352 -0.02141 34 O 0.01253 -0.01198 0.42720 35 O -0.00625 -0.00253 -0.07607 36 O 0.00590 -0.00175 -0.07381 37 O 0.01512 0.08443 0.03853 38 O -0.01986 -0.00764 -0.04107 39 O 0.00299 -0.00844 0.00976 40 O -0.00005 -0.00863 0.02233 41 O -0.02759 -0.02700 0.01928 42 O 0.08235 -0.06442 0.10484 43 O -0.00746 -0.01565 0.07423 44 O -0.00038 0.00211 1.44990 45 O -0.00028 0.00036 1.41895 46 O 0.00003 0.00165 1.42155 47 Ru -0.00006 -0.00040 1.64534 48 Ru 0.00101 0.03194 -2.40061 49 Ru 0.00315 -0.00640 0.05453 50 Ru -0.00078 0.06415 -0.34179 51 Ru -0.00573 -0.01069 0.06746 52 Ru 0.01704 0.00912 0.04172 53 Ru -0.01832 -0.04057 -0.09502 54 Ru 0.02762 0.05924 0.04996 55 Ru 0.00001 -0.00737 1.63180 56 Ru 0.00018 -0.00089 -2.38623 57 Ru 0.00065 -0.07550 -0.00308 58 Ru -0.00061 0.00600 -0.27396 59 Ru 0.00422 -0.00289 0.01091 60 Ru -0.00466 -0.01951 0.06518 61 Ru -0.05363 0.01199 0.08536 62 Ru -0.00008 0.00789 1.63033 63 Ru -0.00002 -0.03175 -2.40431 64 Ru -0.00201 0.04782 -0.04565 65 Ru -0.00008 -0.06038 -0.34927 66 Ru -0.00393 -0.01608 0.03149 67 Ru 0.00268 -0.00036 0.03733 68 Ru -0.01106 -0.05320 0.03372 69 O -0.06704 0.08827 0.03903 70 O 0.05769 -0.11053 0.00334 71 O -0.02009 0.05554 0.08871 72 Ti -0.08061 0.00352 0.09179 73 Ti 0.03222 0.03851 0.04461 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198378 -0.003293 20.127576 ( 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 0.008759 -0.014538 23.373186 ( 0.0000, 0.0000, 0.0000) 9 O 3.208820 -0.014109 22.617807 ( 0.0000, 0.0000, 0.0000) 10 O 1.244391 1.554471 21.416558 ( 0.0000, 0.0000, 0.0000) 11 O 5.158755 1.553085 21.411322 ( 0.0000, 0.0000, 0.0000) 12 O 0.026044 0.003008 26.062116 ( 0.0000, 0.0000, 0.0000) 13 O 4.470189 1.450920 24.660421 ( 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 3.198068 3.111418 20.149520 ( 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 0.007243 3.136228 23.406606 ( 0.0000, 0.0000, 0.0000) 23 O 3.205540 3.109656 22.591384 ( 0.0000, 0.0000, 0.0000) 24 O 1.239177 4.655122 21.410069 ( 0.0000, 0.0000, 0.0000) 25 O 5.162562 4.656373 21.406000 ( 0.0000, 0.0000, 0.0000) 26 O 0.032396 3.050706 25.781868 ( 0.0000, 0.0000, 0.0000) 27 O 4.469849 4.643725 24.795937 ( 0.0000, 0.0000, 0.0000) 28 O 1.969595 4.664250 24.760557 ( 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 3.197894 6.199399 20.140747 ( 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 0.003046 6.176258 23.401972 ( 0.0000, 0.0000, 0.0000) 38 O 3.206906 6.201303 22.592981 ( 0.0000, 0.0000, 0.0000) 39 O 1.244929 7.757360 21.408673 ( 0.0000, 0.0000, 0.0000) 40 O 5.159467 7.758646 21.407050 ( 0.0000, 0.0000, 0.0000) 41 O 0.021451 6.267756 25.782755 ( 0.0000, 0.0000, 0.0000) 42 O 4.466390 7.857959 24.688066 ( 0.0000, 0.0000, 0.0000) 43 O 1.959966 7.853149 24.680039 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004038 -0.007365 21.411512 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200120 1.576230 21.397814 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210064 -0.008413 24.475208 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013287 1.455922 24.778346 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002792 3.105829 21.450484 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201366 4.657470 21.443398 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.021020 4.662411 24.722525 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003251 6.207508 21.449859 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201842 7.730548 21.396062 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.016397 7.876686 24.793452 ( 0.0000, 0.0000, 0.0000) 69 O 3.209295 6.330018 26.780466 ( 0.0000, 0.0000, 0.0000) 70 O 3.168400 2.972082 26.753479 ( 0.0000, 0.0000, 0.0000) 71 O 1.946963 1.440311 24.645193 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.216713 6.209031 25.145893 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200484 3.099523 25.120088 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:49:50 -1.74 +inf -533.897594 3 1 iter: 2 14:50:40 -1.49 -2.11 -604.700649 36 1 iter: 3 14:51:30 -2.04 -1.21 -545.262612 37 1 iter: 4 14:52:21 -1.98 -1.59 -533.137021 35 1 iter: 5 14:53:11 -2.81 -2.68 -533.086720 3 1 iter: 6 14:54:01 -3.21 -2.98 -533.121581 3 1 iter: 7 14:54:51 -3.85 -2.75 -533.098327 3 1 iter: 8 14:55:42 -4.18 -2.86 -533.082266 3 1 iter: 9 14:56:32 -4.12 -3.04 -533.074640 3 1 iter: 10 14:57:22 -4.19 -3.21 -533.086846 3 1 iter: 11 14:58:12 -4.38 -2.93 -533.075948 2 1 iter: 12 14:59:03 -4.54 -3.10 -533.071268 3 1 iter: 13 14:59:53 -4.58 -3.25 -533.067438 3 1 iter: 14 15:00:43 -5.00 -3.60 -533.068053 3 1 iter: 15 15:01:33 -5.09 -3.55 -533.067865 3 1 iter: 16 15:02:23 -4.94 -3.50 -533.067964 3 1 iter: 17 15:03:13 -5.47 -3.49 -533.067002 3 1 iter: 18 15:04:04 -5.79 -3.90 -533.066926 2 1 iter: 19 15:04:54 -6.03 -3.92 -533.066906 2 1 iter: 20 15:05:44 -5.76 -3.99 -533.066935 3 1 iter: 21 15:06:40 -6.28 -4.24 -533.066824 3 1 iter: 22 15:07:41 -6.58 -4.21 -533.066861 2 1 iter: 23 15:08:40 -6.69 -4.28 -533.066871 2 1 iter: 24 15:09:41 -7.03 -4.40 -533.066856 2 1 iter: 25 15:10:41 -7.33 -4.48 -533.066859 2 1 iter: 26 15:11:41 -7.59 -4.63 -533.066880 2 1 Converged after 26 iterations. Dipole moment: (-67.963102, -40.940997, -0.686730) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.969650 Potential: -586.363270 External: +0.000000 XC: -394.074781 Entropy (-ST): -1.760826 Local: +24.281934 -------------------------- Free energy: -533.947293 Extrapolated: -533.066880 Dipole-layer corrected work functions: 5.684087, 7.767568 eV Fermi level: -6.72583 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.84157 0.50725 0 337 -6.77380 0.41179 0 338 -6.76227 0.39341 0 339 -6.74759 0.36947 1 336 -6.80029 0.45200 1 337 -6.74741 0.36916 1 338 -6.72375 0.32988 1 339 -6.66763 0.23899 No gap Forces in eV/Ang: 0 O -0.00006 -0.00274 -0.33206 1 O -0.00049 0.00179 0.38104 2 O -0.45354 -0.00265 -0.66207 3 O 0.45353 -0.00256 -0.66196 4 O 0.00531 -0.00726 0.12482 5 O 0.01180 -0.00745 0.42233 6 O -0.00658 -0.00388 -0.08389 7 O 0.00607 -0.00444 -0.08127 8 O -0.02434 0.00095 0.09385 9 O 0.00442 0.00652 -0.20505 10 O -0.04926 -0.01506 -0.02706 11 O 0.01983 -0.00128 -0.00216 12 O -0.06385 -0.03242 -0.10250 13 O 0.01688 0.05415 0.09642 14 O 0.00000 -0.00210 -0.31386 15 O -0.00026 0.01586 0.45771 16 O -0.45577 0.00002 -0.65533 17 O 0.45587 -0.00007 -0.65543 18 O 0.00309 0.01001 0.06065 19 O 0.00959 -0.04233 0.48156 20 O -0.02198 -0.01170 -0.05134 21 O 0.02196 -0.01125 -0.05075 22 O 0.02192 0.00627 -0.04019 23 O -0.04088 0.03276 -0.11365 24 O -0.03696 0.00529 0.04017 25 O 0.02077 -0.00798 0.06670 26 O -0.02948 0.08165 0.15684 27 O 0.09950 0.05446 -0.01869 28 O -0.23347 -0.03088 0.01587 29 O -0.00013 -0.00342 -0.31081 30 O 0.00026 -0.01181 0.45300 31 O -0.45309 0.00233 -0.66255 32 O 0.45338 0.00230 -0.66246 33 O 0.00858 -0.02258 0.14917 34 O 0.01104 -0.00956 0.46509 35 O -0.00254 0.00081 -0.08347 36 O 0.00186 0.00085 -0.08261 37 O 0.02848 0.11753 -0.02537 38 O -0.02443 -0.04727 -0.08220 39 O -0.01367 0.01047 0.01765 40 O -0.00264 0.00677 0.00947 41 O -0.00476 -0.06857 0.09732 42 O 0.03752 -0.06741 0.09028 43 O 0.00501 -0.03868 0.06695 44 O -0.00030 0.00306 1.44529 45 O -0.00017 -0.00063 1.41531 46 O 0.00003 0.00197 1.41828 47 Ru -0.00006 -0.00069 1.64692 48 Ru 0.00067 0.03178 -2.40418 49 Ru 0.00143 -0.00736 0.08360 50 Ru -0.00134 0.06948 -0.32063 51 Ru 0.00192 -0.00596 0.00670 52 Ru 0.03246 -0.01784 -0.00068 53 Ru 0.05424 -0.02809 0.04914 54 Ru -0.00683 0.05986 0.00240 55 Ru 0.00013 -0.00713 1.63394 56 Ru 0.00017 -0.00079 -2.39409 57 Ru 0.00068 -0.07629 0.01243 58 Ru -0.00108 0.00657 -0.25199 59 Ru 0.00355 -0.00690 -0.04188 60 Ru -0.00775 -0.01088 0.01661 61 Ru -0.07955 -0.01323 0.10614 62 Ru -0.00006 0.00795 1.63278 63 Ru -0.00015 -0.03216 -2.40939 64 Ru -0.00184 0.04716 -0.05554 65 Ru -0.00004 -0.06195 -0.32693 66 Ru 0.00352 -0.00382 -0.02857 67 Ru 0.00854 0.04483 0.00518 68 Ru -0.01037 -0.09377 0.02813 69 O -0.02745 0.04541 -0.02874 70 O 0.00701 -0.10422 0.00713 71 O -0.04081 0.13258 0.07992 72 Ti 0.04813 -0.13352 0.07366 73 Ti 0.03610 0.14254 0.03319 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198638 -0.003204 20.128436 ( 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 0.007911 -0.015352 23.374261 ( 0.0000, 0.0000, 0.0000) 9 O 3.209273 -0.013627 22.614545 ( 0.0000, 0.0000, 0.0000) 10 O 1.243597 1.554040 21.414738 ( 0.0000, 0.0000, 0.0000) 11 O 5.159034 1.553235 21.410417 ( 0.0000, 0.0000, 0.0000) 12 O 0.024805 0.002815 26.053377 ( 0.0000, 0.0000, 0.0000) 13 O 4.470434 1.453458 24.660468 ( 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 3.198150 3.111832 20.149183 ( 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 0.007512 3.136098 23.404549 ( 0.0000, 0.0000, 0.0000) 23 O 3.204994 3.110066 22.588045 ( 0.0000, 0.0000, 0.0000) 24 O 1.238524 4.655671 21.409819 ( 0.0000, 0.0000, 0.0000) 25 O 5.162774 4.656646 21.406530 ( 0.0000, 0.0000, 0.0000) 26 O 0.032174 3.054133 25.783795 ( 0.0000, 0.0000, 0.0000) 27 O 4.472315 4.643741 24.790370 ( 0.0000, 0.0000, 0.0000) 28 O 1.966078 4.664311 24.753260 ( 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 3.198008 6.199183 20.141670 ( 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 0.003602 6.179787 23.400431 ( 0.0000, 0.0000, 0.0000) 38 O 3.206560 6.201249 22.589745 ( 0.0000, 0.0000, 0.0000) 39 O 1.244728 7.757963 21.407473 ( 0.0000, 0.0000, 0.0000) 40 O 5.159141 7.758888 21.405670 ( 0.0000, 0.0000, 0.0000) 41 O 0.022675 6.264304 25.783240 ( 0.0000, 0.0000, 0.0000) 42 O 4.468224 7.855302 24.687752 ( 0.0000, 0.0000, 0.0000) 43 O 1.961633 7.851221 24.679522 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003747 -0.007457 21.411963 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200516 1.576056 21.396660 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211454 -0.008896 24.473208 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013940 1.459699 24.776064 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002789 3.105931 21.449036 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201136 4.657489 21.442152 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.020842 4.662082 24.723360 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003130 6.207940 21.448910 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201835 7.731622 21.394887 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.017949 7.872794 24.791753 ( 0.0000, 0.0000, 0.0000) 69 O 3.210558 6.326758 26.775417 ( 0.0000, 0.0000, 0.0000) 70 O 3.161924 2.970108 26.747076 ( 0.0000, 0.0000, 0.0000) 71 O 1.947007 1.443773 24.642366 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.219949 6.205919 25.141229 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200539 3.101606 25.114493 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:13:53 -2.82 +inf -533.199766 3 1 iter: 2 15:14:53 -2.36 -2.53 -547.339144 4 1 iter: 3 15:15:53 -2.55 -1.54 -533.085692 4 1 iter: 4 15:16:52 -3.21 -3.04 -533.079977 3 1 iter: 5 15:17:51 -4.02 -3.17 -533.072328 3 1 iter: 6 15:18:49 -4.51 -3.56 -533.071893 3 1 iter: 7 15:19:48 -4.83 -3.72 -533.071692 2 1 iter: 8 15:20:47 -5.26 -3.72 -533.076457 2 1 iter: 9 15:21:45 -5.31 -3.20 -533.071230 2 1 iter: 10 15:22:43 -5.59 -3.91 -533.071286 2 1 iter: 11 15:23:42 -5.80 -3.87 -533.071071 3 1 iter: 12 15:24:40 -5.81 -3.88 -533.071190 3 1 iter: 13 15:25:39 -5.87 -3.93 -533.071270 2 1 iter: 14 15:26:37 -6.01 -3.82 -533.071951 2 1 iter: 15 15:27:35 -5.95 -3.58 -533.071078 2 1 iter: 16 15:28:33 -6.78 -4.02 -533.071009 2 1 iter: 17 15:29:32 -6.53 -4.27 -533.070981 2 1 iter: 18 15:30:31 -7.18 -4.41 -533.070994 2 1 iter: 19 15:31:29 -7.53 -4.66 -533.070979 2 1 Converged after 19 iterations. Dipole moment: (-68.015850, -40.868411, -0.684059) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.800136 Potential: -587.025419 External: +0.000000 XC: -394.233140 Entropy (-ST): -1.762247 Local: +24.268567 -------------------------- Free energy: -533.952103 Extrapolated: -533.070979 Dipole-layer corrected work functions: 5.684007, 7.759382 eV Fermi level: -6.72169 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.83398 0.50301 0 337 -6.76791 0.40902 0 338 -6.75834 0.39373 0 339 -6.74341 0.36939 1 336 -6.79577 0.45144 1 337 -6.74270 0.36822 1 338 -6.71968 0.32997 1 339 -6.66311 0.23840 No gap Forces in eV/Ang: 0 O -0.00011 -0.00238 -0.33455 1 O -0.00057 0.00164 0.37991 2 O -0.45531 -0.00232 -0.66064 3 O 0.45532 -0.00223 -0.66056 4 O 0.00431 -0.00601 0.08300 5 O 0.01069 -0.00766 0.41795 6 O -0.00743 -0.00434 -0.08328 7 O 0.00719 -0.00499 -0.08068 8 O -0.01742 0.00629 0.06731 9 O 0.00077 0.00517 -0.13196 10 O -0.03303 -0.01221 -0.00946 11 O 0.01905 -0.00273 0.00510 12 O -0.03848 -0.02084 -0.04013 13 O 0.00079 0.03875 0.08732 14 O 0.00002 -0.00273 -0.31715 15 O -0.00028 0.01625 0.45546 16 O -0.45739 0.00001 -0.65381 17 O 0.45745 -0.00006 -0.65398 18 O 0.00232 0.00649 0.04518 19 O 0.00867 -0.03901 0.47008 20 O -0.02275 -0.01059 -0.05164 21 O 0.02296 -0.01034 -0.05088 22 O 0.01343 0.02075 -0.00833 23 O -0.03645 0.02375 -0.07542 24 O -0.03171 0.00241 0.03435 25 O 0.01839 -0.00858 0.05722 26 O -0.03670 0.05952 0.12839 27 O 0.03077 0.03782 0.01146 28 O -0.16180 -0.02087 0.03834 29 O -0.00015 -0.00320 -0.31389 30 O 0.00019 -0.01229 0.45123 31 O -0.45491 0.00202 -0.66098 32 O 0.45518 0.00195 -0.66095 33 O 0.00701 -0.01499 0.10826 34 O 0.01024 -0.01189 0.45643 35 O -0.00405 0.00058 -0.08244 36 O 0.00383 0.00082 -0.08109 37 O 0.01762 0.06259 -0.00456 38 O -0.02709 -0.03142 -0.06733 39 O -0.01250 0.00502 0.02276 40 O 0.00289 0.00572 0.02066 41 O -0.01897 -0.04791 0.08236 42 O 0.00006 -0.04371 0.07948 43 O 0.01894 -0.03459 0.06426 44 O -0.00028 0.00285 1.45028 45 O -0.00025 -0.00039 1.42006 46 O 0.00007 0.00191 1.42274 47 Ru -0.00004 -0.00060 1.64695 48 Ru 0.00072 0.03225 -2.40295 49 Ru 0.00115 -0.00698 0.08392 50 Ru -0.00124 0.06611 -0.32285 51 Ru 0.00037 -0.00489 0.00856 52 Ru 0.01668 -0.00907 -0.00848 53 Ru 0.03860 -0.00285 0.06260 54 Ru -0.00602 0.03736 0.00671 55 Ru 0.00008 -0.00688 1.63377 56 Ru 0.00026 -0.00083 -2.39247 57 Ru 0.00066 -0.07532 0.00583 58 Ru -0.00090 0.00748 -0.25655 59 Ru 0.00357 -0.00497 -0.03064 60 Ru -0.00663 -0.00616 0.00357 61 Ru -0.05897 -0.00364 0.07385 62 Ru -0.00007 0.00759 1.63261 63 Ru -0.00010 -0.03252 -2.40757 64 Ru -0.00149 0.04643 -0.04907 65 Ru -0.00026 -0.06009 -0.32872 66 Ru 0.00213 0.00362 -0.01858 67 Ru 0.00365 0.02654 0.00322 68 Ru -0.00438 -0.06654 0.02449 69 O -0.03244 0.03265 0.00377 70 O 0.04418 -0.08881 0.05578 71 O -0.00937 0.07697 0.07989 72 Ti -0.00082 -0.09525 0.06320 73 Ti 0.02859 0.11489 0.00481 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198817 -0.003418 20.130837 ( 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 0.006246 -0.015439 23.378967 ( 0.0000, 0.0000, 0.0000) 9 O 3.208891 -0.012609 22.611415 ( 0.0000, 0.0000, 0.0000) 10 O 1.242954 1.553408 21.413336 ( 0.0000, 0.0000, 0.0000) 11 O 5.159501 1.553097 21.409643 ( 0.0000, 0.0000, 0.0000) 12 O 0.022250 0.001287 26.050045 ( 0.0000, 0.0000, 0.0000) 13 O 4.470159 1.455380 24.665995 ( 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 3.198319 3.112185 20.149096 ( 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 0.008536 3.135814 23.405183 ( 0.0000, 0.0000, 0.0000) 23 O 3.203409 3.110400 22.585678 ( 0.0000, 0.0000, 0.0000) 24 O 1.237797 4.655921 21.410318 ( 0.0000, 0.0000, 0.0000) 25 O 5.162570 4.656270 21.407778 ( 0.0000, 0.0000, 0.0000) 26 O 0.029467 3.056168 25.789585 ( 0.0000, 0.0000, 0.0000) 27 O 4.474524 4.646765 24.791668 ( 0.0000, 0.0000, 0.0000) 28 O 1.957661 4.663732 24.756825 ( 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 3.198358 6.198380 20.143068 ( 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 0.004602 6.184367 23.401831 ( 0.0000, 0.0000, 0.0000) 38 O 3.205551 6.199835 22.587334 ( 0.0000, 0.0000, 0.0000) 39 O 1.244598 7.757898 21.408269 ( 0.0000, 0.0000, 0.0000) 40 O 5.159110 7.758689 21.406516 ( 0.0000, 0.0000, 0.0000) 41 O 0.021703 6.262107 25.786512 ( 0.0000, 0.0000, 0.0000) 42 O 4.469694 7.851869 24.693532 ( 0.0000, 0.0000, 0.0000) 43 O 1.962101 7.849851 24.683826 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003617 -0.007911 21.414452 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201368 1.576268 21.396404 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212371 -0.009986 24.471130 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014313 1.462679 24.778031 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003000 3.105747 21.448758 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200763 4.656798 21.443039 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.017852 4.662089 24.727878 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003083 6.207622 21.449798 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202071 7.731760 21.394607 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.017865 7.869664 24.793878 ( 0.0000, 0.0000, 0.0000) 69 O 3.208644 6.330138 26.777830 ( 0.0000, 0.0000, 0.0000) 70 O 3.165582 2.965265 26.749771 ( 0.0000, 0.0000, 0.0000) 71 O 1.946769 1.447517 24.647585 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.218701 6.204103 25.145319 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.201736 3.104220 25.117883 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:33:39 -2.82 +inf -533.084750 3 1 iter: 2 15:34:38 -3.56 -3.26 -533.152744 3 1 iter: 3 15:35:37 -3.94 -2.67 -533.136089 3 1 iter: 4 15:36:35 -4.32 -2.68 -533.079103 3 1 iter: 5 15:37:34 -4.90 -3.28 -533.077212 3 1 iter: 6 15:38:33 -5.15 -3.63 -533.076492 3 1 iter: 7 15:39:32 -5.23 -3.72 -533.076780 2 1 iter: 8 15:40:31 -5.39 -3.73 -533.076569 2 1 iter: 9 15:41:30 -5.38 -3.94 -533.076570 2 1 iter: 10 15:42:29 -5.54 -3.98 -533.076546 3 1 iter: 11 15:43:27 -5.80 -3.96 -533.076586 3 1 iter: 12 15:44:23 -6.29 -4.29 -533.076450 2 1 iter: 13 15:45:14 -6.70 -4.25 -533.076619 2 1 iter: 14 15:46:05 -6.80 -4.05 -533.076494 2 1 iter: 15 15:46:55 -6.74 -4.37 -533.076438 2 1 iter: 16 15:47:46 -6.67 -4.44 -533.076438 2 1 iter: 17 15:48:36 -7.00 -4.65 -533.076481 2 1 iter: 18 15:49:27 -7.13 -4.70 -533.076427 2 1 iter: 19 15:50:17 -7.19 -4.61 -533.076517 2 1 iter: 20 15:51:08 -7.58 -4.30 -533.076474 2 1 Converged after 20 iterations. Dipole moment: (-67.623823, -40.712720, -0.681304) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.784792 Potential: -587.016007 External: +0.000000 XC: -394.232122 Entropy (-ST): -1.765834 Local: +24.269780 -------------------------- Free energy: -533.959391 Extrapolated: -533.076474 Dipole-layer corrected work functions: 5.683873, 7.750891 eV Fermi level: -6.71738 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.82555 0.49787 0 337 -6.76208 0.40661 0 338 -6.75417 0.39396 0 339 -6.73838 0.36820 1 336 -6.79141 0.45137 1 337 -6.73847 0.36834 1 338 -6.71566 0.33047 1 339 -6.65862 0.23813 No gap Forces in eV/Ang: 0 O -0.00006 -0.00244 -0.33503 1 O -0.00037 0.00161 0.38200 2 O -0.45474 -0.00218 -0.66070 3 O 0.45476 -0.00207 -0.66066 4 O 0.00578 -0.00763 0.02341 5 O 0.01080 -0.01189 0.43651 6 O -0.00800 -0.00581 -0.08257 7 O 0.00809 -0.00657 -0.08007 8 O -0.01109 0.01031 0.02035 9 O 0.00247 -0.00984 -0.04602 10 O -0.02226 -0.01202 0.01041 11 O 0.01885 -0.00537 0.02019 12 O -0.02421 -0.00406 -0.00451 13 O -0.02249 0.02039 0.05311 14 O 0.00004 -0.00409 -0.31889 15 O -0.00026 0.01608 0.45627 16 O -0.45666 -0.00006 -0.65390 17 O 0.45656 -0.00006 -0.65412 18 O 0.00061 0.00587 0.03319 19 O 0.00799 -0.03724 0.47230 20 O -0.02244 -0.00983 -0.05313 21 O 0.02301 -0.00971 -0.05144 22 O -0.00401 0.03465 0.01149 23 O -0.01699 0.01423 0.00439 24 O -0.02223 -0.00175 0.02927 25 O 0.02843 -0.00643 0.04933 26 O -0.04286 0.06293 0.08116 27 O -0.08714 0.01462 0.01968 28 O 0.01867 -0.02338 0.06141 29 O -0.00007 -0.00303 -0.31532 30 O 0.00002 -0.01200 0.45335 31 O -0.45438 0.00189 -0.66087 32 O 0.45458 0.00178 -0.66090 33 O 0.00429 -0.01164 0.07390 34 O 0.00897 -0.01472 0.46668 35 O -0.00525 0.00093 -0.08153 36 O 0.00570 0.00141 -0.07963 37 O 0.00147 -0.01704 0.01481 38 O -0.02357 -0.01672 -0.02184 39 O -0.01339 0.00597 0.02225 40 O 0.00455 0.00769 0.01816 41 O -0.01883 -0.03096 0.07413 42 O -0.06706 0.00932 0.01732 43 O 0.02054 -0.02290 0.03667 44 O -0.00017 0.00266 1.44877 45 O -0.00033 -0.00069 1.41908 46 O 0.00009 0.00258 1.42132 47 Ru 0.00003 -0.00053 1.64541 48 Ru 0.00066 0.03237 -2.40248 49 Ru -0.00006 -0.00715 0.09884 50 Ru -0.00146 0.06136 -0.31819 51 Ru 0.00162 -0.00125 -0.00279 52 Ru -0.00372 -0.01333 -0.03264 53 Ru 0.02791 0.03649 0.11462 54 Ru -0.01258 0.00555 0.02111 55 Ru 0.00005 -0.00703 1.63204 56 Ru 0.00047 -0.00091 -2.39233 57 Ru 0.00059 -0.07326 0.00465 58 Ru -0.00099 0.01021 -0.25591 59 Ru 0.00192 -0.00739 -0.02094 60 Ru -0.00759 0.00669 -0.03909 61 Ru -0.02097 -0.00552 0.05498 62 Ru -0.00007 0.00756 1.63090 63 Ru -0.00003 -0.03261 -2.40657 64 Ru -0.00080 0.04315 -0.03896 65 Ru -0.00096 -0.05652 -0.32314 66 Ru 0.00100 0.02334 -0.01408 67 Ru -0.00167 0.01675 -0.00594 68 Ru 0.01039 -0.03062 0.02025 69 O -0.02154 0.01452 0.05271 70 O 0.03562 -0.05091 0.03362 71 O 0.03698 0.03192 0.05528 72 Ti -0.01416 -0.06039 0.00646 73 Ti -0.00361 0.05945 -0.00139 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198821 -0.003921 20.133469 ( 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 0.005439 -0.014174 23.383418 ( 0.0000, 0.0000, 0.0000) 9 O 3.207749 -0.012051 22.610839 ( 0.0000, 0.0000, 0.0000) 10 O 1.242539 1.552887 21.413464 ( 0.0000, 0.0000, 0.0000) 11 O 5.159926 1.552654 21.410177 ( 0.0000, 0.0000, 0.0000) 12 O 0.020749 -0.000578 26.051886 ( 0.0000, 0.0000, 0.0000) 13 O 4.469902 1.455398 24.673082 ( 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 3.198384 3.112148 20.150223 ( 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 0.009892 3.135388 23.407508 ( 0.0000, 0.0000, 0.0000) 23 O 3.201561 3.110469 22.586837 ( 0.0000, 0.0000, 0.0000) 24 O 1.237225 4.655691 21.411599 ( 0.0000, 0.0000, 0.0000) 25 O 5.162555 4.655408 21.409636 ( 0.0000, 0.0000, 0.0000) 26 O 0.026517 3.056932 25.795684 ( 0.0000, 0.0000, 0.0000) 27 O 4.473646 4.650689 24.797052 ( 0.0000, 0.0000, 0.0000) 28 O 1.952057 4.662673 24.767825 ( 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 3.198716 6.197758 20.145556 ( 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 0.005260 6.186390 23.404771 ( 0.0000, 0.0000, 0.0000) 38 O 3.204344 6.197994 22.587955 ( 0.0000, 0.0000, 0.0000) 39 O 1.244293 7.757527 21.410847 ( 0.0000, 0.0000, 0.0000) 40 O 5.159325 7.758664 21.409463 ( 0.0000, 0.0000, 0.0000) 41 O 0.019041 6.262022 25.791513 ( 0.0000, 0.0000, 0.0000) 42 O 4.468737 7.851145 24.700125 ( 0.0000, 0.0000, 0.0000) 43 O 1.960933 7.849993 24.689544 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003804 -0.008186 21.416799 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201850 1.576251 21.397225 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212697 -0.010073 24.473714 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014346 1.463406 24.782402 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003233 3.105213 21.449301 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200313 4.656125 21.444685 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.014483 4.662331 24.733183 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003071 6.207306 21.451219 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202247 7.731508 21.395979 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.016434 7.868413 24.797542 ( 0.0000, 0.0000, 0.0000) 69 O 3.205387 6.336731 26.784357 ( 0.0000, 0.0000, 0.0000) 70 O 3.174128 2.959592 26.756316 ( 0.0000, 0.0000, 0.0000) 71 O 1.947009 1.448994 24.657210 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.214253 6.204163 25.152327 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.203240 3.106381 25.125313 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:53:00 -2.58 +inf -533.426027 3 1 iter: 2 15:53:50 -1.93 -2.32 -566.235296 4 1 iter: 3 15:54:41 -2.28 -1.34 -535.178648 3 1 iter: 4 15:55:31 -2.41 -1.97 -533.089850 4 1 iter: 5 15:56:21 -3.17 -3.24 -533.085841 3 1 iter: 6 15:57:12 -3.75 -3.27 -533.086667 3 1 iter: 7 15:58:02 -4.30 -3.20 -533.085623 3 1 iter: 8 15:58:52 -4.68 -3.28 -533.093725 3 1 iter: 9 15:59:42 -5.03 -3.04 -533.084199 2 1 iter: 10 16:00:33 -5.05 -3.35 -533.084111 3 1 iter: 11 16:01:25 -5.03 -3.33 -533.087046 2 1 iter: 12 16:02:25 -5.25 -3.18 -533.083588 2 1 iter: 13 16:03:25 -5.47 -3.36 -533.081215 3 1 iter: 14 16:04:25 -5.52 -3.57 -533.080696 3 1 iter: 15 16:05:25 -5.58 -3.84 -533.080420 2 1 iter: 16 16:06:25 -5.72 -4.14 -533.080389 2 1 iter: 17 16:07:25 -6.24 -3.91 -533.080474 2 1 iter: 18 16:08:25 -6.52 -4.09 -533.080295 2 1 iter: 19 16:09:25 -6.71 -4.47 -533.080295 2 1 iter: 20 16:10:25 -7.02 -4.60 -533.080300 2 1 iter: 21 16:11:25 -7.33 -4.64 -533.080287 2 1 iter: 22 16:12:25 -7.71 -4.80 -533.080291 2 1 Converged after 22 iterations. Dipole moment: (-67.161593, -40.654512, -0.680531) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.837577 Potential: -586.247403 External: +0.000000 XC: -394.059646 Entropy (-ST): -1.769107 Local: +24.273735 -------------------------- Free energy: -533.964844 Extrapolated: -533.080291 Dipole-layer corrected work functions: 5.683999, 7.748671 eV Fermi level: -6.71633 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.82290 0.49585 0 337 -6.76061 0.40595 0 338 -6.75346 0.39450 0 339 -6.73710 0.36782 1 336 -6.79047 0.45153 1 337 -6.73786 0.36907 1 338 -6.71460 0.33044 1 339 -6.65788 0.23859 No gap Forces in eV/Ang: 0 O 0.00001 -0.00258 -0.33402 1 O -0.00008 0.00172 0.38538 2 O -0.45526 -0.00205 -0.66070 3 O 0.45529 -0.00193 -0.66066 4 O 0.00777 -0.01002 -0.02320 5 O 0.01145 -0.01791 0.45522 6 O -0.00948 -0.00667 -0.07959 7 O 0.00975 -0.00753 -0.07725 8 O -0.00993 0.00775 -0.01019 9 O 0.00797 -0.01040 0.03428 10 O -0.00998 -0.01224 0.01211 11 O 0.00923 -0.00445 0.02033 12 O -0.03455 0.00627 0.02556 13 O -0.03000 0.02645 0.03189 14 O 0.00009 -0.00514 -0.31837 15 O -0.00019 0.01590 0.45774 16 O -0.45713 -0.00013 -0.65396 17 O 0.45687 -0.00011 -0.65418 18 O -0.00028 0.00496 0.01661 19 O 0.00730 -0.03767 0.48073 20 O -0.02341 -0.00936 -0.05186 21 O 0.02429 -0.00910 -0.04933 22 O -0.01769 0.04160 0.02105 23 O -0.00519 0.00841 0.01319 24 O -0.01388 -0.00139 0.01996 25 O 0.02895 0.00009 0.03814 26 O -0.05001 0.06126 0.03655 27 O -0.13530 -0.01107 0.00565 28 O 0.09217 -0.01983 0.03551 29 O 0.00009 -0.00329 -0.31498 30 O -0.00014 -0.01186 0.45624 31 O -0.45495 0.00182 -0.66076 32 O 0.45508 0.00168 -0.66081 33 O 0.00268 -0.00722 0.03206 34 O 0.00744 -0.01498 0.48133 35 O -0.00701 0.00048 -0.07818 36 O 0.00791 0.00099 -0.07588 37 O -0.00328 -0.04918 0.01697 38 O -0.01939 -0.00892 -0.00527 39 O -0.00698 0.01046 0.01290 40 O -0.00278 0.00437 0.00045 41 O -0.00788 -0.03538 0.05555 42 O -0.07105 0.01928 -0.03806 43 O 0.02982 -0.01556 0.00541 44 O -0.00007 0.00252 1.44523 45 O -0.00035 -0.00071 1.41598 46 O 0.00011 0.00299 1.41785 47 Ru 0.00007 -0.00039 1.64653 48 Ru 0.00054 0.03234 -2.40278 49 Ru -0.00136 -0.00831 0.11875 50 Ru -0.00177 0.05890 -0.31375 51 Ru -0.00176 0.00141 -0.00283 52 Ru -0.01459 -0.01090 -0.02983 53 Ru 0.00488 0.05142 0.09815 54 Ru -0.01417 -0.00362 0.02186 55 Ru 0.00006 -0.00718 1.63308 56 Ru 0.00063 -0.00091 -2.39261 57 Ru 0.00049 -0.07222 0.01483 58 Ru -0.00122 0.01204 -0.25295 59 Ru -0.00001 -0.00242 -0.00386 60 Ru -0.00365 0.00445 -0.04745 61 Ru 0.00538 -0.00815 0.04273 62 Ru -0.00005 0.00749 1.63201 63 Ru -0.00000 -0.03257 -2.40650 64 Ru -0.00011 0.04083 -0.01851 65 Ru -0.00164 -0.05396 -0.31717 66 Ru -0.00035 0.02704 -0.00229 67 Ru -0.00601 0.00643 -0.00183 68 Ru 0.01263 -0.00972 0.00630 69 O -0.01210 0.03914 0.06318 70 O 0.03694 -0.04969 0.03775 71 O 0.06908 0.06014 0.02294 72 Ti -0.00333 -0.04705 0.00190 73 Ti -0.02736 0.01691 -0.00777 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198915 -0.004826 20.136278 ( 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 0.003840 -0.012512 23.389881 ( 0.0000, 0.0000, 0.0000) 9 O 3.206660 -0.011326 22.611820 ( 0.0000, 0.0000, 0.0000) 10 O 1.242058 1.552108 21.414315 ( 0.0000, 0.0000, 0.0000) 11 O 5.160624 1.552073 21.411114 ( 0.0000, 0.0000, 0.0000) 12 O 0.017387 -0.002647 26.060913 ( 0.0000, 0.0000, 0.0000) 13 O 4.468093 1.456249 24.682962 ( 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 3.198502 3.112391 20.151745 ( 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 0.010820 3.136341 23.412331 ( 0.0000, 0.0000, 0.0000) 23 O 3.199778 3.110581 22.589325 ( 0.0000, 0.0000, 0.0000) 24 O 1.236593 4.655124 21.413893 ( 0.0000, 0.0000, 0.0000) 25 O 5.162909 4.654269 21.412682 ( 0.0000, 0.0000, 0.0000) 26 O 0.021332 3.057115 25.803993 ( 0.0000, 0.0000, 0.0000) 27 O 4.469305 4.655688 24.808375 ( 0.0000, 0.0000, 0.0000) 28 O 1.946159 4.660464 24.787863 ( 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 3.199298 6.196193 20.148753 ( 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 0.006093 6.186995 23.410028 ( 0.0000, 0.0000, 0.0000) 38 O 3.202573 6.195030 22.589971 ( 0.0000, 0.0000, 0.0000) 39 O 1.244114 7.756840 21.414612 ( 0.0000, 0.0000, 0.0000) 40 O 5.159549 7.758111 21.413045 ( 0.0000, 0.0000, 0.0000) 41 O 0.015174 6.262670 25.798511 ( 0.0000, 0.0000, 0.0000) 42 O 4.465869 7.849839 24.708641 ( 0.0000, 0.0000, 0.0000) 43 O 1.959425 7.849639 24.697660 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004095 -0.008752 21.420106 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202357 1.576299 21.398327 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212228 -0.009525 24.478899 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013219 1.462087 24.790692 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003591 3.104541 21.450968 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199857 4.655117 21.447261 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.009499 4.662359 24.741567 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003188 6.206924 21.453911 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202486 7.730632 21.398130 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.013981 7.868938 24.804157 ( 0.0000, 0.0000, 0.0000) 69 O 3.199658 6.349417 26.798395 ( 0.0000, 0.0000, 0.0000) 70 O 3.191428 2.952596 26.771104 ( 0.0000, 0.0000, 0.0000) 71 O 1.948337 1.453684 24.671998 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.207303 6.203667 25.166762 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.204469 3.108473 25.140315 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:14:34 -2.10 +inf -533.428488 4 1 iter: 2 16:15:32 -1.91 -2.33 -564.678265 3 1 iter: 3 16:16:31 -2.20 -1.35 -534.333685 3 1 iter: 4 16:17:30 -2.43 -2.08 -533.138431 3 1 iter: 5 16:18:28 -3.19 -2.71 -533.108438 3 1 iter: 6 16:19:27 -3.84 -2.95 -533.104178 3 1 iter: 7 16:20:25 -4.40 -2.93 -533.096517 2 1 iter: 8 16:21:24 -4.26 -3.10 -533.127912 3 1 iter: 9 16:22:23 -4.44 -2.76 -533.089014 3 1 iter: 10 16:23:21 -4.55 -3.29 -533.085727 3 1 iter: 11 16:24:20 -4.49 -3.46 -533.086381 3 1 iter: 12 16:25:19 -4.72 -3.36 -533.084627 2 1 iter: 13 16:26:17 -5.09 -3.63 -533.084699 3 1 iter: 14 16:27:16 -5.10 -3.51 -533.084506 3 1 iter: 15 16:28:14 -4.94 -3.63 -533.084786 3 1 iter: 16 16:29:13 -5.32 -3.48 -533.084546 2 1 iter: 17 16:30:12 -5.60 -3.54 -533.083747 2 1 iter: 18 16:31:10 -5.84 -3.98 -533.084167 2 1 iter: 19 16:32:08 -5.99 -3.70 -533.083857 2 1 iter: 20 16:33:07 -6.04 -3.95 -533.083934 2 1 iter: 21 16:34:05 -6.37 -4.20 -533.083910 2 1 iter: 22 16:35:04 -6.25 -4.15 -533.083983 2 1 iter: 23 16:36:02 -6.20 -4.22 -533.084179 2 1 iter: 24 16:37:01 -6.68 -4.07 -533.084035 2 1 iter: 25 16:38:00 -6.78 -4.48 -533.084067 2 1 iter: 26 16:38:58 -7.10 -4.44 -533.084084 2 1 iter: 27 16:39:57 -7.08 -4.46 -533.084055 2 1 iter: 28 16:40:55 -7.32 -4.56 -533.084045 2 1 iter: 29 16:41:54 -7.66 -4.78 -533.084049 2 1 Converged after 29 iterations. Dipole moment: (-66.228171, -40.615401, -0.683175) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.745618 Potential: -584.576914 External: +0.000000 XC: -393.657578 Entropy (-ST): -1.772228 Local: +24.290939 -------------------------- Free energy: -533.970163 Extrapolated: -533.084049 Dipole-layer corrected work functions: 5.683717, 7.756412 eV Fermi level: -6.72006 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.82570 0.49466 0 337 -6.76430 0.40588 0 338 -6.75747 0.39496 0 339 -6.73940 0.36546 1 336 -6.79485 0.45248 1 337 -6.74250 0.37057 1 338 -6.71893 0.33144 1 339 -6.66266 0.24021 No gap Forces in eV/Ang: 0 O 0.00009 -0.00282 -0.33540 1 O 0.00019 0.00189 0.39081 2 O -0.45443 -0.00200 -0.66062 3 O 0.45448 -0.00187 -0.66061 4 O 0.00918 -0.01260 -0.05654 5 O 0.01313 -0.02634 0.48118 6 O -0.01092 -0.00735 -0.07674 7 O 0.01148 -0.00840 -0.07437 8 O 0.00213 0.01093 -0.02509 9 O 0.01027 -0.00771 0.11195 10 O 0.00648 -0.01139 0.01521 11 O -0.00477 -0.00359 0.02255 12 O -0.03278 0.02822 0.00457 13 O -0.02764 0.01674 0.03379 14 O 0.00017 -0.00651 -0.31976 15 O -0.00012 0.01581 0.46119 16 O -0.45637 -0.00019 -0.65388 17 O 0.45596 -0.00016 -0.65408 18 O -0.00181 -0.00041 0.00043 19 O 0.00704 -0.03942 0.49575 20 O -0.02407 -0.00915 -0.05177 21 O 0.02527 -0.00860 -0.04819 22 O -0.02880 0.03042 0.02396 23 O 0.00460 0.00515 0.00238 24 O 0.00009 -0.00176 0.01006 25 O 0.02195 0.00447 0.02498 26 O -0.05411 0.04037 0.02923 27 O -0.13948 -0.03792 -0.05907 28 O 0.14015 -0.02202 0.01142 29 O 0.00028 -0.00380 -0.31670 30 O -0.00045 -0.01175 0.46209 31 O -0.45420 0.00183 -0.66057 32 O 0.45422 0.00168 -0.66066 33 O -0.00002 0.00254 -0.00162 34 O 0.00625 -0.01517 0.50258 35 O -0.00879 -0.00069 -0.07517 36 O 0.01016 -0.00013 -0.07209 37 O -0.00551 -0.07014 0.00426 38 O -0.00970 -0.00216 0.00485 39 O 0.00341 0.01112 0.00845 40 O -0.01476 0.00240 -0.00611 41 O 0.00051 -0.04343 0.06684 42 O -0.07203 0.02378 -0.07470 43 O 0.02978 0.01316 -0.00116 44 O 0.00003 0.00241 1.44889 45 O -0.00033 -0.00037 1.42023 46 O 0.00008 0.00325 1.42178 47 Ru 0.00015 -0.00025 1.64487 48 Ru 0.00038 0.03216 -2.39684 49 Ru -0.00246 -0.01071 0.14251 50 Ru -0.00255 0.05771 -0.30226 51 Ru -0.00865 0.00826 -0.00269 52 Ru -0.02350 -0.01554 -0.01026 53 Ru -0.01596 0.05599 0.05442 54 Ru -0.00937 0.01525 0.02902 55 Ru 0.00009 -0.00724 1.63112 56 Ru 0.00080 -0.00104 -2.38662 57 Ru 0.00045 -0.07046 0.02844 58 Ru -0.00166 0.01437 -0.24217 59 Ru -0.00273 0.00572 0.02229 60 Ru 0.00308 0.00117 -0.03768 61 Ru 0.03050 -0.00791 0.01239 62 Ru -0.00001 0.00729 1.63022 63 Ru 0.00017 -0.03225 -2.40024 64 Ru 0.00140 0.03703 0.00788 65 Ru -0.00276 -0.05235 -0.30446 66 Ru -0.00097 0.02258 0.01445 67 Ru -0.01065 0.00058 0.01444 68 Ru 0.01044 -0.02091 0.00501 69 O -0.00162 -0.00659 0.02500 70 O 0.00608 -0.04585 0.03484 71 O 0.08159 0.02270 0.01408 72 Ti 0.00172 -0.01462 0.00534 73 Ti -0.02333 -0.02564 -0.00784 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199021 -0.005589 20.137058 ( 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 0.003618 -0.010794 23.392836 ( 0.0000, 0.0000, 0.0000) 9 O 3.205781 -0.010982 22.615017 ( 0.0000, 0.0000, 0.0000) 10 O 1.242036 1.551529 21.415169 ( 0.0000, 0.0000, 0.0000) 11 O 5.160732 1.551587 21.412350 ( 0.0000, 0.0000, 0.0000) 12 O 0.015983 -0.003536 26.064575 ( 0.0000, 0.0000, 0.0000) 13 O 4.467257 1.456399 24.689367 ( 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 3.198480 3.112267 20.152822 ( 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 0.011431 3.136490 23.415391 ( 0.0000, 0.0000, 0.0000) 23 O 3.198433 3.110478 22.591702 ( 0.0000, 0.0000, 0.0000) 24 O 1.236307 4.654756 21.415314 ( 0.0000, 0.0000, 0.0000) 25 O 5.163287 4.653570 21.414780 ( 0.0000, 0.0000, 0.0000) 26 O 0.018059 3.057847 25.809175 ( 0.0000, 0.0000, 0.0000) 27 O 4.464559 4.658160 24.812671 ( 0.0000, 0.0000, 0.0000) 28 O 1.945605 4.659079 24.799149 ( 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 3.199607 6.195769 20.150651 ( 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 0.006424 6.186255 23.412943 ( 0.0000, 0.0000, 0.0000) 38 O 3.201385 6.193425 22.592097 ( 0.0000, 0.0000, 0.0000) 39 O 1.243987 7.756683 21.417297 ( 0.0000, 0.0000, 0.0000) 40 O 5.159388 7.758124 21.415755 ( 0.0000, 0.0000, 0.0000) 41 O 0.012579 6.262468 25.804139 ( 0.0000, 0.0000, 0.0000) 42 O 4.462925 7.850245 24.712053 ( 0.0000, 0.0000, 0.0000) 43 O 1.958728 7.850175 24.702263 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004152 -0.008726 21.421955 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202079 1.576026 21.399407 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211808 -0.008117 24.484380 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012832 1.462169 24.795613 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003718 3.104173 21.452320 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199565 4.654558 21.448338 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.007400 4.662467 24.746060 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003145 6.207056 21.455636 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202333 7.730205 21.400247 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012546 7.868252 24.807429 ( 0.0000, 0.0000, 0.0000) 69 O 3.196595 6.355915 26.805086 ( 0.0000, 0.0000, 0.0000) 70 O 3.199954 2.946713 26.778385 ( 0.0000, 0.0000, 0.0000) 71 O 1.950443 1.455607 24.681100 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.202778 6.204087 25.173554 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.205320 3.109205 25.146947 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:44:04 -2.57 +inf -533.940100 3 1 iter: 2 16:45:03 -1.52 -2.12 -611.757715 36 1 iter: 3 16:46:01 -2.16 -1.19 -549.587244 36 1 iter: 4 16:47:00 -1.97 -1.53 -533.249908 31 1 iter: 5 16:47:58 -2.74 -2.51 -533.105276 3 1 iter: 6 16:48:56 -3.20 -3.00 -533.094087 3 1 iter: 7 16:49:55 -3.64 -3.21 -533.099445 3 1 iter: 8 16:50:54 -4.40 -3.03 -533.089375 3 1 iter: 9 16:51:53 -4.29 -3.44 -533.090252 3 1 iter: 10 16:52:51 -4.70 -3.29 -533.089095 2 1 iter: 11 16:53:50 -4.98 -3.30 -533.085952 3 1 iter: 12 16:54:41 -5.04 -3.72 -533.086127 2 1 iter: 13 16:55:31 -5.16 -3.55 -533.085165 2 1 iter: 14 16:56:21 -5.41 -3.74 -533.084786 3 1 iter: 15 16:57:11 -5.72 -3.98 -533.084998 3 1 iter: 16 16:58:02 -5.78 -3.98 -533.084694 2 1 iter: 17 16:58:52 -5.87 -4.12 -533.084734 2 1 iter: 18 16:59:42 -6.19 -3.93 -533.084669 2 1 iter: 19 17:00:32 -6.51 -4.27 -533.084762 2 1 iter: 20 17:01:23 -6.75 -4.05 -533.084716 2 1 iter: 21 17:02:13 -6.65 -4.13 -533.084785 2 1 iter: 22 17:03:03 -6.87 -4.34 -533.084779 2 1 iter: 23 17:03:53 -6.95 -4.46 -533.084799 2 1 iter: 24 17:04:43 -6.88 -4.62 -533.084904 2 1 iter: 25 17:05:34 -7.30 -4.36 -533.084822 2 1 iter: 26 17:06:24 -7.66 -4.85 -533.084843 2 1 Converged after 26 iterations. Dipole moment: (-65.740445, -40.744087, -0.685314) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.332842 Potential: -583.442521 External: +0.000000 XC: -393.389131 Entropy (-ST): -1.774506 Local: +24.301221 -------------------------- Free energy: -533.972095 Extrapolated: -533.084843 Dipole-layer corrected work functions: 5.683674, 7.762858 eV Fermi level: -6.72327 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.82816 0.49371 0 337 -6.76738 0.40569 0 338 -6.76086 0.39526 0 339 -6.74165 0.36388 1 336 -6.79810 0.45254 1 337 -6.74612 0.37125 1 338 -6.72230 0.33172 1 339 -6.66631 0.24090 No gap Forces in eV/Ang: 0 O 0.00014 -0.00294 -0.33406 1 O 0.00014 0.00194 0.39370 2 O -0.45371 -0.00206 -0.66115 3 O 0.45375 -0.00192 -0.66114 4 O 0.00824 -0.00988 -0.05720 5 O 0.01338 -0.03067 0.49936 6 O -0.01150 -0.00719 -0.07477 7 O 0.01218 -0.00840 -0.07232 8 O 0.00657 -0.00031 -0.02113 9 O 0.01292 0.00171 0.12326 10 O 0.01147 -0.00661 0.01134 11 O -0.01598 0.00185 0.01444 12 O -0.01542 0.03798 -0.02566 13 O -0.00441 0.01967 0.01893 14 O 0.00019 -0.00687 -0.31787 15 O -0.00009 0.01590 0.46291 16 O -0.45572 -0.00020 -0.65437 17 O 0.45529 -0.00019 -0.65454 18 O -0.00197 -0.00474 -0.01063 19 O 0.00671 -0.04065 0.50817 20 O -0.02476 -0.00913 -0.04989 21 O 0.02597 -0.00823 -0.04607 22 O -0.03075 0.02917 0.02495 23 O 0.01763 0.00150 -0.02435 24 O 0.00582 0.00021 0.00191 25 O 0.01101 0.00843 0.01520 26 O -0.04126 0.03258 -0.00009 27 O -0.07531 -0.04387 -0.07355 28 O 0.09823 -0.03046 0.00328 29 O 0.00036 -0.00400 -0.31535 30 O -0.00065 -0.01190 0.46484 31 O -0.45352 0.00193 -0.66105 32 O 0.45348 0.00179 -0.66114 33 O -0.00329 0.01010 -0.01771 34 O 0.00546 -0.01348 0.51913 35 O -0.00927 -0.00198 -0.07369 36 O 0.01077 -0.00151 -0.07013 37 O -0.00333 -0.07153 0.00621 38 O -0.00106 0.01080 -0.00821 39 O 0.00816 0.00859 -0.00479 40 O -0.01924 -0.00276 -0.01250 41 O 0.01091 -0.04559 0.03047 42 O -0.04303 0.00661 -0.06609 43 O 0.00582 0.02182 -0.00609 44 O 0.00008 0.00234 1.44756 45 O -0.00033 -0.00008 1.41881 46 O 0.00005 0.00329 1.42020 47 Ru 0.00016 -0.00020 1.64594 48 Ru 0.00033 0.03210 -2.39567 49 Ru -0.00234 -0.01279 0.15338 50 Ru -0.00269 0.05728 -0.29640 51 Ru -0.01213 0.00650 0.00289 52 Ru -0.01727 -0.01949 0.00962 53 Ru -0.02191 0.03142 0.00388 54 Ru -0.00292 0.01100 0.02416 55 Ru 0.00010 -0.00742 1.63197 56 Ru 0.00081 -0.00108 -2.38463 57 Ru 0.00046 -0.07129 0.03781 58 Ru -0.00164 0.01488 -0.23560 59 Ru -0.00356 0.00703 0.03472 60 Ru 0.00786 -0.00380 -0.01463 61 Ru 0.01953 -0.00985 0.01638 62 Ru -0.00000 0.00736 1.63121 63 Ru 0.00028 -0.03211 -2.39901 64 Ru 0.00212 0.03760 0.02419 65 Ru -0.00310 -0.05126 -0.29756 66 Ru -0.00152 0.01075 0.01978 67 Ru -0.01048 0.00107 0.02710 68 Ru -0.00212 -0.01328 0.00037 69 O -0.00063 -0.03426 0.00011 70 O -0.01410 0.00681 -0.03130 71 O 0.04010 -0.00313 -0.02084 72 Ti 0.01665 0.00406 0.02395 73 Ti -0.01457 -0.03885 0.05608 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199192 -0.005884 20.135880 ( 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 0.004031 -0.010425 23.392150 ( 0.0000, 0.0000, 0.0000) 9 O 3.205950 -0.011028 22.617912 ( 0.0000, 0.0000, 0.0000) 10 O 1.242204 1.551340 21.415605 ( 0.0000, 0.0000, 0.0000) 11 O 5.160434 1.551550 21.412995 ( 0.0000, 0.0000, 0.0000) 12 O 0.015960 -0.002730 26.063878 ( 0.0000, 0.0000, 0.0000) 13 O 4.467169 1.456788 24.689881 ( 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 3.198408 3.112122 20.152945 ( 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 0.010902 3.137053 23.415973 ( 0.0000, 0.0000, 0.0000) 23 O 3.198598 3.110477 22.591806 ( 0.0000, 0.0000, 0.0000) 24 O 1.236335 4.654721 21.415564 ( 0.0000, 0.0000, 0.0000) 25 O 5.163698 4.653679 21.415435 ( 0.0000, 0.0000, 0.0000) 26 O 0.017254 3.058852 25.809484 ( 0.0000, 0.0000, 0.0000) 27 O 4.461892 4.657216 24.810717 ( 0.0000, 0.0000, 0.0000) 28 O 1.948636 4.658418 24.799337 ( 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 3.199565 6.196055 20.150798 ( 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 0.006297 6.184344 23.413007 ( 0.0000, 0.0000, 0.0000) 38 O 3.201204 6.193593 22.592422 ( 0.0000, 0.0000, 0.0000) 39 O 1.244051 7.756956 21.417486 ( 0.0000, 0.0000, 0.0000) 40 O 5.158963 7.758242 21.415819 ( 0.0000, 0.0000, 0.0000) 41 O 0.012561 6.261431 25.805455 ( 0.0000, 0.0000, 0.0000) 42 O 4.461309 7.850881 24.710111 ( 0.0000, 0.0000, 0.0000) 43 O 1.959005 7.850591 24.702058 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003930 -0.008474 21.421852 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201528 1.575537 21.399684 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211493 -0.006935 24.486549 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012744 1.462515 24.796104 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003631 3.104264 21.452945 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199658 4.654559 21.447809 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.007987 4.662299 24.746320 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003083 6.207496 21.455889 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202021 7.730354 21.401120 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012522 7.867649 24.807180 ( 0.0000, 0.0000, 0.0000) 69 O 3.196603 6.355116 26.804663 ( 0.0000, 0.0000, 0.0000) 70 O 3.199237 2.945983 26.777559 ( 0.0000, 0.0000, 0.0000) 71 O 1.951788 1.455661 24.681023 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.202851 6.204023 25.173310 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.205102 3.108698 25.146786 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:08:15 -3.68 +inf -533.225439 3 1 iter: 2 17:09:06 -2.35 -2.51 -547.665019 3 1 iter: 3 17:09:56 -2.58 -1.54 -533.180472 4 1 iter: 4 17:10:46 -3.31 -2.62 -533.106460 3 1 iter: 5 17:11:41 -3.83 -3.00 -533.089508 3 1 iter: 6 17:12:41 -4.29 -3.45 -533.087548 3 1 iter: 7 17:13:41 -4.71 -3.86 -533.087205 2 1 iter: 8 17:14:41 -5.32 -3.98 -533.087441 2 1 iter: 9 17:15:41 -5.38 -3.78 -533.086900 2 1 iter: 10 17:16:40 -5.82 -4.04 -533.086790 2 1 iter: 11 17:17:40 -6.07 -4.28 -533.086735 2 1 iter: 12 17:18:40 -6.30 -4.16 -533.086747 2 1 iter: 13 17:19:39 -6.50 -4.38 -533.086634 2 1 iter: 14 17:20:39 -6.80 -4.59 -533.086676 2 1 iter: 15 17:21:39 -7.12 -4.35 -533.086629 2 1 iter: 16 17:22:38 -7.21 -4.53 -533.086648 2 1 iter: 17 17:23:38 -7.28 -4.51 -533.086626 2 1 iter: 18 17:24:35 -7.40 -4.84 -533.086648 2 1 iter: 19 17:25:33 -7.50 -4.91 -533.086628 2 1 Converged after 19 iterations. Dipole moment: (-65.689611, -40.902682, -0.685566) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.271501 Potential: -583.393304 External: +0.000000 XC: -393.378310 Entropy (-ST): -1.774252 Local: +24.300612 -------------------------- Free energy: -533.973754 Extrapolated: -533.086628 Dipole-layer corrected work functions: 5.684066, 7.764016 eV Fermi level: -6.72404 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.82900 0.49380 0 337 -6.76761 0.40483 0 338 -6.76184 0.39559 0 339 -6.74222 0.36356 1 336 -6.79842 0.45189 1 337 -6.74670 0.37094 1 338 -6.72281 0.33128 1 339 -6.66717 0.24102 No gap Forces in eV/Ang: 0 O 0.00014 -0.00271 -0.33659 1 O -0.00013 0.00194 0.39218 2 O -0.45508 -0.00205 -0.66048 3 O 0.45511 -0.00193 -0.66049 4 O 0.00621 -0.00593 -0.02791 5 O 0.01251 -0.02982 0.49699 6 O -0.01151 -0.00629 -0.07660 7 O 0.01221 -0.00762 -0.07393 8 O 0.00239 0.00243 -0.00732 9 O 0.00907 0.01095 0.08420 10 O 0.00588 -0.00438 0.00862 11 O -0.01642 0.00429 0.00983 12 O -0.01869 0.02458 -0.02221 13 O 0.00899 0.02030 0.02531 14 O 0.00016 -0.00633 -0.31997 15 O -0.00010 0.01632 0.46107 16 O -0.45720 -0.00017 -0.65359 17 O 0.45687 -0.00019 -0.65374 18 O -0.00097 -0.00706 -0.00764 19 O 0.00648 -0.04110 0.51006 20 O -0.02558 -0.00917 -0.04991 21 O 0.02657 -0.00813 -0.04664 22 O -0.02065 0.02165 0.01964 23 O 0.01411 -0.00218 -0.04136 24 O 0.00543 0.00098 -0.00015 25 O 0.00397 0.00619 0.00926 26 O -0.03325 0.02665 -0.00223 27 O -0.01367 -0.03479 -0.06476 28 O 0.04548 -0.02763 0.01176 29 O 0.00030 -0.00420 -0.31762 30 O -0.00066 -0.01242 0.46320 31 O -0.45489 0.00195 -0.66043 32 O 0.45485 0.00182 -0.66052 33 O -0.00282 0.01029 -0.01199 34 O 0.00549 -0.01183 0.51868 35 O -0.00904 -0.00308 -0.07608 36 O 0.01040 -0.00260 -0.07228 37 O -0.00154 -0.04385 0.01512 38 O -0.00107 0.00784 -0.02146 39 O 0.00382 0.00740 -0.00279 40 O -0.01420 -0.00303 -0.00761 41 O 0.00434 -0.03886 0.01267 42 O 0.00239 0.00274 -0.04669 43 O -0.01122 0.01851 0.00384 44 O 0.00004 0.00231 1.44620 45 O -0.00031 0.00029 1.41700 46 O 0.00001 0.00294 1.41849 47 Ru 0.00015 -0.00019 1.64707 48 Ru 0.00041 0.03262 -2.39984 49 Ru -0.00119 -0.01372 0.14293 50 Ru -0.00255 0.05809 -0.29860 51 Ru -0.01103 0.00272 0.00607 52 Ru -0.00586 -0.02095 0.01447 53 Ru -0.01162 0.00150 -0.00782 54 Ru 0.00269 0.01162 0.01005 55 Ru 0.00008 -0.00733 1.63301 56 Ru 0.00070 -0.00117 -2.38786 57 Ru 0.00058 -0.07305 0.03526 58 Ru -0.00137 0.01404 -0.23634 59 Ru -0.00242 0.00370 0.03092 60 Ru 0.00826 -0.00336 0.00179 61 Ru 0.00149 -0.00793 0.03001 62 Ru -0.00002 0.00726 1.63224 63 Ru 0.00037 -0.03252 -2.40321 64 Ru 0.00222 0.04038 0.02195 65 Ru -0.00289 -0.05181 -0.30016 66 Ru -0.00037 -0.00026 0.01596 67 Ru -0.00711 0.00997 0.02035 68 Ru -0.01364 -0.01389 -0.00331 69 O -0.00069 -0.02716 0.01558 70 O -0.00549 -0.00045 0.00932 71 O 0.00921 0.01096 -0.00719 72 Ti 0.02118 -0.00415 0.00886 73 Ti -0.00696 -0.02739 0.02778 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.199629 -0.006577 20.134401 ( 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 0.004154 -0.009631 23.392562 ( 0.0000, 0.0000, 0.0000) 9 O 3.206285 -0.010559 22.623648 ( 0.0000, 0.0000, 0.0000) 10 O 1.242347 1.550771 21.416370 ( 0.0000, 0.0000, 0.0000) 11 O 5.159844 1.551537 21.414155 ( 0.0000, 0.0000, 0.0000) 12 O 0.014541 -0.001437 26.063508 ( 0.0000, 0.0000, 0.0000) 13 O 4.466803 1.458496 24.693139 ( 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 3.198326 3.111888 20.153212 ( 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 0.009839 3.138670 23.418005 ( 0.0000, 0.0000, 0.0000) 23 O 3.198800 3.110486 22.590930 ( 0.0000, 0.0000, 0.0000) 24 O 1.236293 4.654644 21.416354 ( 0.0000, 0.0000, 0.0000) 25 O 5.164442 4.653779 21.417256 ( 0.0000, 0.0000, 0.0000) 26 O 0.014271 3.061243 25.811796 ( 0.0000, 0.0000, 0.0000) 27 O 4.457502 4.655997 24.808217 ( 0.0000, 0.0000, 0.0000) 28 O 1.952089 4.656382 24.803216 ( 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 3.199586 6.196277 20.151516 ( 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 0.006322 6.181201 23.414401 ( 0.0000, 0.0000, 0.0000) 38 O 3.200508 6.193385 22.592238 ( 0.0000, 0.0000, 0.0000) 39 O 1.244160 7.757423 21.418258 ( 0.0000, 0.0000, 0.0000) 40 O 5.158071 7.758201 21.416192 ( 0.0000, 0.0000, 0.0000) 41 O 0.011985 6.258804 25.808907 ( 0.0000, 0.0000, 0.0000) 42 O 4.458966 7.851077 24.707966 ( 0.0000, 0.0000, 0.0000) 43 O 1.959042 7.851097 24.703462 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003370 -0.008230 21.422576 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200833 1.574319 21.400476 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210849 -0.005338 24.490111 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012480 1.463381 24.798421 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003536 3.104362 21.454705 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199884 4.654307 21.447581 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.007711 4.661834 24.749258 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003019 6.208035 21.457022 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201484 7.730826 21.403051 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.011839 7.866178 24.807925 ( 0.0000, 0.0000, 0.0000) 69 O 3.195542 6.355534 26.806998 ( 0.0000, 0.0000, 0.0000) 70 O 3.201048 2.943344 26.779525 ( 0.0000, 0.0000, 0.0000) 71 O 1.954081 1.457721 24.683451 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.202457 6.203112 25.175556 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.204865 3.108074 25.149290 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:27:42 -3.11 +inf -533.094981 3 1 iter: 2 17:28:42 -3.58 -3.21 -533.362210 3 1 iter: 3 17:29:41 -3.87 -2.38 -533.124869 3 1 iter: 4 17:30:39 -4.32 -2.80 -533.090524 3 1 iter: 5 17:31:38 -5.26 -3.34 -533.088418 3 1 iter: 6 17:32:36 -5.44 -3.73 -533.087858 3 1 iter: 7 17:33:35 -5.50 -3.90 -533.087896 2 1 iter: 8 17:34:33 -5.82 -3.95 -533.087768 2 1 iter: 9 17:35:32 -5.94 -4.01 -533.088091 2 1 iter: 10 17:36:31 -5.77 -3.89 -533.088039 3 1 iter: 11 17:37:29 -6.02 -3.73 -533.087790 2 1 iter: 12 17:38:28 -6.59 -4.50 -533.087766 2 1 iter: 13 17:39:26 -6.97 -4.33 -533.087777 2 1 iter: 14 17:40:25 -7.26 -4.49 -533.087787 2 1 iter: 15 17:41:23 -7.40 -4.56 -533.087798 2 1 Converged after 15 iterations. Dipole moment: (-65.302531, -41.175341, -0.686618) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.809806 Potential: -583.027316 External: +0.000000 XC: -393.292752 Entropy (-ST): -1.774539 Local: +24.309734 -------------------------- Free energy: -533.975068 Extrapolated: -533.087798 Dipole-layer corrected work functions: 5.683973, 7.767113 eV Fermi level: -6.72554 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.82965 0.49271 0 337 -6.76774 0.40263 0 338 -6.76369 0.39616 0 339 -6.74308 0.36249 1 336 -6.79950 0.45127 1 337 -6.74812 0.37080 1 338 -6.72443 0.33147 1 339 -6.66889 0.24136 No gap Forces in eV/Ang: 0 O 0.00019 -0.00254 -0.33707 1 O -0.00061 0.00182 0.39479 2 O -0.45466 -0.00211 -0.66045 3 O 0.45465 -0.00202 -0.66051 4 O 0.00220 0.00152 0.01863 5 O 0.01069 -0.02965 0.50560 6 O -0.01076 -0.00497 -0.07781 7 O 0.01170 -0.00666 -0.07457 8 O 0.00166 0.00182 0.01862 9 O 0.00218 0.01318 0.01843 10 O -0.00351 0.00078 0.00748 11 O -0.01426 0.00693 0.00589 12 O -0.00869 -0.00062 -0.02182 13 O 0.02442 0.01411 0.01346 14 O 0.00012 -0.00557 -0.31974 15 O -0.00007 0.01728 0.46235 16 O -0.45688 -0.00001 -0.65329 17 O 0.45671 -0.00007 -0.65340 18 O 0.00058 -0.01182 -0.00321 19 O 0.00602 -0.04199 0.52384 20 O -0.02636 -0.00903 -0.04799 21 O 0.02704 -0.00774 -0.04569 22 O -0.00321 -0.00080 0.00966 23 O 0.00839 -0.01121 -0.04952 24 O 0.00577 0.00118 -0.00508 25 O -0.00635 0.00171 -0.00244 26 O -0.00996 0.00788 -0.00798 27 O 0.08794 -0.01419 -0.02846 28 O -0.04413 -0.01261 0.00838 29 O 0.00020 -0.00465 -0.31779 30 O -0.00073 -0.01321 0.46519 31 O -0.45450 0.00193 -0.66044 32 O 0.45441 0.00182 -0.66057 33 O -0.00375 0.01216 -0.00765 34 O 0.00556 -0.00999 0.52893 35 O -0.00790 -0.00534 -0.07878 36 O 0.00923 -0.00468 -0.07405 37 O 0.00463 -0.00235 0.02781 38 O -0.00072 0.00787 -0.02952 39 O -0.00632 0.00482 -0.00035 40 O -0.00145 -0.00100 0.00298 41 O -0.00781 -0.01330 -0.01386 42 O 0.06367 -0.00579 -0.00746 43 O -0.03917 0.01406 0.01383 44 O 0.00003 0.00203 1.44780 45 O -0.00027 0.00093 1.41748 46 O -0.00011 0.00270 1.41903 47 Ru 0.00014 -0.00036 1.64722 48 Ru 0.00051 0.03357 -2.39947 49 Ru 0.00054 -0.01580 0.13312 50 Ru -0.00237 0.05946 -0.29338 51 Ru -0.00815 -0.00133 0.00457 52 Ru 0.00569 -0.02061 0.01681 53 Ru 0.00398 -0.02789 0.00023 54 Ru 0.01352 0.01034 -0.00824 55 Ru 0.00005 -0.00709 1.63283 56 Ru 0.00054 -0.00126 -2.38603 57 Ru 0.00056 -0.07644 0.03798 58 Ru -0.00096 0.01302 -0.22933 59 Ru 0.00002 -0.00280 0.02279 60 Ru 0.00721 -0.00015 0.01281 61 Ru -0.00929 -0.00154 0.02452 62 Ru -0.00003 0.00717 1.63219 63 Ru 0.00060 -0.03342 -2.40304 64 Ru 0.00244 0.04536 0.03004 65 Ru -0.00271 -0.05251 -0.29572 66 Ru 0.00134 -0.01267 0.00910 67 Ru -0.00329 0.02409 0.00852 68 Ru -0.02091 -0.01604 -0.00244 69 O 0.00546 -0.01986 0.00648 70 O -0.01262 0.01245 0.04479 71 O -0.04729 0.01099 -0.00563 72 Ti 0.02073 0.00136 0.01022 73 Ti 0.00156 -0.02337 0.01949 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.199756 -0.006630 20.134446 ( 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 0.004005 -0.009704 23.392993 ( 0.0000, 0.0000, 0.0000) 9 O 3.206495 -0.010313 22.624551 ( 0.0000, 0.0000, 0.0000) 10 O 1.242277 1.550681 21.416467 ( 0.0000, 0.0000, 0.0000) 11 O 5.159631 1.551670 21.414256 ( 0.0000, 0.0000, 0.0000) 12 O 0.013939 -0.001179 26.063206 ( 0.0000, 0.0000, 0.0000) 13 O 4.466879 1.459226 24.693656 ( 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 3.198336 3.111781 20.153138 ( 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 0.009486 3.139133 23.418353 ( 0.0000, 0.0000, 0.0000) 23 O 3.199057 3.110418 22.589756 ( 0.0000, 0.0000, 0.0000) 24 O 1.236334 4.654674 21.416382 ( 0.0000, 0.0000, 0.0000) 25 O 5.164495 4.653864 21.417497 ( 0.0000, 0.0000, 0.0000) 26 O 0.013599 3.061764 25.812064 ( 0.0000, 0.0000, 0.0000) 27 O 4.458246 4.655520 24.807549 ( 0.0000, 0.0000, 0.0000) 28 O 1.951654 4.655875 24.803633 ( 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 3.199545 6.196352 20.151498 ( 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 0.006428 6.180814 23.414917 ( 0.0000, 0.0000, 0.0000) 38 O 3.200406 6.193453 22.591438 ( 0.0000, 0.0000, 0.0000) 39 O 1.244120 7.757550 21.418178 ( 0.0000, 0.0000, 0.0000) 40 O 5.157918 7.758099 21.415998 ( 0.0000, 0.0000, 0.0000) 41 O 0.011969 6.258092 25.809035 ( 0.0000, 0.0000, 0.0000) 42 O 4.459626 7.850654 24.707604 ( 0.0000, 0.0000, 0.0000) 43 O 1.958678 7.851128 24.703801 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003148 -0.008275 21.422755 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200869 1.573855 21.400646 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210768 -0.005551 24.489896 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012552 1.463643 24.798643 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003529 3.104382 21.455213 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200037 4.654268 21.447652 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.007507 4.661682 24.750093 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003047 6.207953 21.457285 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201392 7.731249 21.403270 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.011592 7.865778 24.808095 ( 0.0000, 0.0000, 0.0000) 69 O 3.195459 6.355276 26.807601 ( 0.0000, 0.0000, 0.0000) 70 O 3.201195 2.943443 26.780499 ( 0.0000, 0.0000, 0.0000) 71 O 1.953771 1.458555 24.683440 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.202940 6.202660 25.176252 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.204710 3.107703 25.150203 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:43:32 -4.31 +inf -533.094443 3 1 iter: 2 17:44:30 -3.70 -3.20 -533.856870 3 1 iter: 3 17:45:29 -3.81 -2.16 -533.088954 3 1 iter: 4 17:46:27 -4.60 -3.78 -533.088567 3 1 iter: 5 17:47:26 -5.25 -3.96 -533.088415 3 1 iter: 6 17:48:24 -5.68 -4.30 -533.088312 2 1 iter: 7 17:49:22 -6.07 -4.39 -533.088342 2 1 iter: 8 17:50:20 -6.08 -4.30 -533.088397 2 1 iter: 9 17:51:19 -6.63 -3.88 -533.088311 2 1 iter: 10 17:52:17 -6.57 -4.42 -533.088271 2 1 iter: 11 17:53:16 -6.78 -4.62 -533.088277 2 1 iter: 12 17:54:14 -6.96 -4.75 -533.088250 2 1 iter: 13 17:55:12 -7.49 -4.71 -533.088254 2 1 Converged after 13 iterations. Dipole moment: (-65.189366, -41.191553, -0.685972) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.851013 Potential: -583.056651 External: +0.000000 XC: -393.303825 Entropy (-ST): -1.774600 Local: +24.308509 -------------------------- Free energy: -533.975554 Extrapolated: -533.088254 Dipole-layer corrected work functions: 5.684376, 7.765555 eV Fermi level: -6.72497 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.82940 0.49312 0 337 -6.76659 0.40173 0 338 -6.76333 0.39650 0 339 -6.74297 0.36326 1 336 -6.79879 0.45108 1 337 -6.74749 0.37071 1 338 -6.72358 0.33102 1 339 -6.66871 0.24197 No gap Forces in eV/Ang: 0 O 0.00023 -0.00266 -0.33790 1 O -0.00069 0.00209 0.39496 2 O -0.45489 -0.00230 -0.66065 3 O 0.45486 -0.00221 -0.66072 4 O 0.00165 0.00193 0.01339 5 O 0.01003 -0.02927 0.50446 6 O -0.01092 -0.00567 -0.07853 7 O 0.01185 -0.00726 -0.07500 8 O 0.00169 0.00277 0.01564 9 O 0.00125 0.00789 0.01204 10 O -0.00483 -0.00100 0.00903 11 O -0.00921 0.00442 0.00819 12 O -0.00454 0.00285 -0.02024 13 O 0.01139 0.01250 0.01163 14 O 0.00005 -0.00572 -0.32006 15 O -0.00002 0.01692 0.46241 16 O -0.45710 -0.00011 -0.65353 17 O 0.45696 -0.00017 -0.65364 18 O -0.00008 -0.01181 -0.00469 19 O 0.00626 -0.04219 0.52252 20 O -0.02686 -0.00906 -0.04876 21 O 0.02748 -0.00789 -0.04652 22 O -0.00301 -0.00327 0.00456 23 O 0.00670 -0.01181 -0.03899 24 O 0.00352 -0.00009 -0.00316 25 O -0.00286 0.00030 -0.00028 26 O -0.00691 0.00873 0.00107 27 O 0.06379 -0.01257 -0.02967 28 O -0.02328 -0.00937 0.01267 29 O 0.00017 -0.00447 -0.31811 30 O -0.00070 -0.01302 0.46554 31 O -0.45474 0.00221 -0.66068 32 O 0.45464 0.00210 -0.66081 33 O -0.00397 0.01320 -0.00902 34 O 0.00566 -0.01013 0.52759 35 O -0.00806 -0.00464 -0.07933 36 O 0.00938 -0.00401 -0.07466 37 O 0.00524 0.00098 0.02167 38 O -0.00037 0.01038 -0.02443 39 O -0.00835 0.00441 0.00201 40 O 0.00116 0.00001 0.00593 41 O -0.00648 -0.01294 -0.00214 42 O 0.04804 -0.00168 -0.01331 43 O -0.02923 0.01069 0.01470 44 O 0.00003 0.00223 1.44661 45 O -0.00028 0.00026 1.41622 46 O -0.00012 0.00318 1.41786 47 Ru 0.00013 -0.00020 1.64794 48 Ru 0.00053 0.03361 -2.40249 49 Ru 0.00113 -0.01618 0.13454 50 Ru -0.00225 0.05990 -0.29409 51 Ru -0.00500 0.00288 0.00591 52 Ru 0.00052 -0.00726 0.00668 53 Ru 0.00739 -0.01532 0.02412 54 Ru -0.00147 0.00116 -0.00800 55 Ru 0.00003 -0.00751 1.63325 56 Ru 0.00053 -0.00155 -2.38822 57 Ru 0.00021 -0.07727 0.03604 58 Ru -0.00084 0.01220 -0.23033 59 Ru -0.00143 0.00100 0.01757 60 Ru 0.00364 0.00132 -0.00306 61 Ru -0.00126 -0.00484 0.01028 62 Ru -0.00003 0.00742 1.63268 63 Ru 0.00065 -0.03321 -2.40584 64 Ru 0.00236 0.04642 0.02791 65 Ru -0.00277 -0.05226 -0.29651 66 Ru 0.00037 -0.01067 0.00826 67 Ru -0.00279 0.01068 -0.00030 68 Ru -0.00811 -0.00892 -0.01324 69 O 0.00456 -0.02140 0.00328 70 O -0.01224 0.01347 0.04392 71 O -0.03220 0.00477 -0.00503 72 Ti 0.01253 -0.00454 -0.00059 73 Ti 0.00406 -0.02185 0.01695 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.200409 -0.006935 20.134104 ( 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 0.003511 -0.009776 23.394676 ( 0.0000, 0.0000, 0.0000) 9 O 3.207447 -0.009293 22.629139 ( 0.0000, 0.0000, 0.0000) 10 O 1.241859 1.550072 21.417147 ( 0.0000, 0.0000, 0.0000) 11 O 5.158600 1.552191 21.415170 ( 0.0000, 0.0000, 0.0000) 12 O 0.011320 0.000342 26.060109 ( 0.0000, 0.0000, 0.0000) 13 O 4.467043 1.462661 24.696412 ( 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 3.198338 3.111040 20.152598 ( 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 0.007801 3.141031 23.419805 ( 0.0000, 0.0000, 0.0000) 23 O 3.200130 3.109895 22.584245 ( 0.0000, 0.0000, 0.0000) 24 O 1.236448 4.654810 21.416542 ( 0.0000, 0.0000, 0.0000) 25 O 5.165004 4.654250 21.418854 ( 0.0000, 0.0000, 0.0000) 26 O 0.010232 3.065087 25.813859 ( 0.0000, 0.0000, 0.0000) 27 O 4.460543 4.652955 24.802457 ( 0.0000, 0.0000, 0.0000) 28 O 1.951523 4.653440 24.804898 ( 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 3.199271 6.197150 20.151186 ( 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 0.006950 6.178868 23.417237 ( 0.0000, 0.0000, 0.0000) 38 O 3.199844 6.194127 22.587608 ( 0.0000, 0.0000, 0.0000) 39 O 1.243694 7.758376 21.417996 ( 0.0000, 0.0000, 0.0000) 40 O 5.157194 7.757850 21.415409 ( 0.0000, 0.0000, 0.0000) 41 O 0.011889 6.254005 25.810692 ( 0.0000, 0.0000, 0.0000) 42 O 4.462156 7.849283 24.704699 ( 0.0000, 0.0000, 0.0000) 43 O 1.957266 7.851524 24.705441 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002103 -0.008131 21.423674 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200598 1.572008 21.400964 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210844 -0.005787 24.491272 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012411 1.465111 24.799270 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003383 3.104638 21.457619 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200622 4.654208 21.446743 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.007223 4.660763 24.753483 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003088 6.207755 21.458562 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200810 7.732910 21.403944 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.011008 7.863394 24.807799 ( 0.0000, 0.0000, 0.0000) 69 O 3.195383 6.352924 26.809331 ( 0.0000, 0.0000, 0.0000) 70 O 3.200490 2.943438 26.784397 ( 0.0000, 0.0000, 0.0000) 71 O 1.953090 1.461949 24.682974 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.205265 6.200355 25.177833 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.204129 3.105683 25.153247 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:57:21 -3.01 +inf -533.314894 3 1 iter: 2 17:58:19 -2.17 -2.41 -556.628680 3 1 iter: 3 17:59:18 -2.35 -1.47 -533.120905 4 1 iter: 4 18:00:16 -3.11 -2.87 -533.093579 3 1 iter: 5 18:01:14 -3.81 -3.31 -533.094069 3 1 iter: 6 18:02:13 -4.12 -3.29 -533.090805 3 1 iter: 7 18:03:12 -4.55 -3.61 -533.090292 3 1 iter: 8 18:04:10 -4.95 -3.66 -533.090108 2 1 iter: 9 18:05:01 -5.14 -3.48 -533.089352 2 1 iter: 10 18:05:51 -5.55 -3.76 -533.089142 2 1 iter: 11 18:06:41 -5.47 -3.88 -533.088889 3 1 iter: 12 18:07:32 -5.70 -3.78 -533.088682 3 1 iter: 13 18:08:22 -5.87 -4.20 -533.088587 2 1 iter: 14 18:09:12 -6.18 -4.20 -533.088592 2 1 iter: 15 18:10:02 -6.41 -4.07 -533.089143 2 1 iter: 16 18:10:52 -6.33 -3.79 -533.088583 2 1 iter: 17 18:11:43 -6.77 -4.24 -533.088614 2 1 iter: 18 18:12:33 -6.69 -4.38 -533.088671 2 1 iter: 19 18:13:23 -7.11 -4.56 -533.088636 2 1 iter: 20 18:14:13 -7.10 -4.53 -533.088668 2 1 iter: 21 18:15:03 -7.50 -4.84 -533.088644 2 1 Converged after 21 iterations. Dipole moment: (-64.688197, -41.369542, -0.684634) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.925406 Potential: -583.108659 External: +0.000000 XC: -393.327271 Entropy (-ST): -1.774782 Local: +24.309271 -------------------------- Free energy: -533.976036 Extrapolated: -533.088644 Dipole-layer corrected work functions: 5.684253, 7.761373 eV Fermi level: -6.72281 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.82665 0.49236 0 337 -6.76209 0.39797 0 338 -6.76144 0.39693 0 339 -6.74203 0.36527 1 336 -6.79626 0.45052 1 337 -6.74495 0.37009 1 338 -6.72139 0.33097 1 339 -6.66711 0.24282 No gap Forces in eV/Ang: 0 O 0.00028 -0.00276 -0.33789 1 O -0.00127 0.00221 0.39624 2 O -0.45510 -0.00230 -0.66074 3 O 0.45502 -0.00223 -0.66090 4 O -0.00392 0.00464 0.01212 5 O 0.00681 -0.02756 0.51217 6 O -0.01017 -0.00599 -0.07972 7 O 0.01144 -0.00769 -0.07540 8 O 0.00529 0.00576 0.01024 9 O -0.00810 -0.01870 -0.05917 10 O -0.00850 0.00120 0.01191 11 O 0.01072 0.00010 0.01346 12 O 0.00776 -0.01735 -0.00126 13 O -0.01662 -0.01544 -0.01766 14 O 0.00003 -0.00511 -0.31954 15 O 0.00006 0.01790 0.46272 16 O -0.45711 -0.00002 -0.65339 17 O 0.45716 -0.00007 -0.65349 18 O 0.00095 -0.00934 0.00667 19 O 0.00600 -0.04276 0.53715 20 O -0.02804 -0.00884 -0.04713 21 O 0.02824 -0.00797 -0.04604 22 O 0.01318 -0.02982 -0.01074 23 O 0.00118 -0.00903 0.04123 24 O -0.00165 -0.00427 0.00132 25 O 0.00040 -0.00666 -0.00180 26 O 0.01775 -0.01977 0.00895 27 O -0.00705 0.00946 0.01241 28 O 0.00755 0.01300 0.01038 29 O 0.00002 -0.00486 -0.31799 30 O -0.00060 -0.01383 0.46621 31 O -0.45499 0.00213 -0.66092 32 O 0.45485 0.00205 -0.66112 33 O -0.00199 0.01223 0.00046 34 O 0.00576 -0.01095 0.53625 35 O -0.00730 -0.00477 -0.08087 36 O 0.00875 -0.00379 -0.07548 37 O 0.01133 0.01924 -0.00199 38 O 0.00027 0.00979 0.00756 39 O -0.01724 -0.00024 0.01228 40 O 0.01659 0.00246 0.02270 41 O -0.01584 0.03020 0.00945 42 O -0.00272 0.01520 -0.00634 43 O 0.00409 -0.00836 0.01911 44 O 0.00003 0.00207 1.44941 45 O -0.00022 -0.00005 1.41754 46 O -0.00026 0.00368 1.41941 47 Ru 0.00015 -0.00030 1.64825 48 Ru 0.00066 0.03526 -2.40241 49 Ru 0.00331 -0.01785 0.12656 50 Ru -0.00200 0.06291 -0.28750 51 Ru 0.00064 0.00259 0.00168 52 Ru -0.00349 0.00351 -0.01044 53 Ru 0.01284 0.00210 0.07652 54 Ru -0.01032 -0.00386 -0.00742 55 Ru -0.00004 -0.00725 1.63300 56 Ru 0.00033 -0.00201 -2.38731 57 Ru -0.00024 -0.08228 0.03076 58 Ru -0.00015 0.01033 -0.22345 59 Ru -0.00197 -0.00323 -0.00836 60 Ru -0.00290 0.00977 -0.03119 61 Ru 0.01835 0.00198 -0.02312 62 Ru -0.00005 0.00722 1.63265 63 Ru 0.00090 -0.03455 -2.40598 64 Ru 0.00189 0.05286 0.02600 65 Ru -0.00253 -0.05322 -0.29024 66 Ru 0.00033 0.00168 -0.00040 67 Ru 0.00065 0.01373 -0.01743 68 Ru 0.01432 -0.01259 -0.00808 69 O 0.01388 -0.01667 -0.03339 70 O -0.00711 0.01992 0.01698 71 O -0.00829 -0.02401 0.00507 72 Ti -0.01082 0.00420 -0.00531 73 Ti 0.01169 -0.02122 0.04598 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.200181 -0.006795 20.134448 ( 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 0.003769 -0.009587 23.394403 ( 0.0000, 0.0000, 0.0000) 9 O 3.206981 -0.009742 22.627277 ( 0.0000, 0.0000, 0.0000) 10 O 1.241905 1.550264 21.417227 ( 0.0000, 0.0000, 0.0000) 11 O 5.158855 1.552043 21.415181 ( 0.0000, 0.0000, 0.0000) 12 O 0.012158 -0.000418 26.060827 ( 0.0000, 0.0000, 0.0000) 13 O 4.467165 1.461176 24.695885 ( 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 3.198348 3.110961 20.152773 ( 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 0.008504 3.139936 23.419392 ( 0.0000, 0.0000, 0.0000) 23 O 3.199769 3.109827 22.585990 ( 0.0000, 0.0000, 0.0000) 24 O 1.236464 4.654716 21.416434 ( 0.0000, 0.0000, 0.0000) 25 O 5.164787 4.654039 21.418328 ( 0.0000, 0.0000, 0.0000) 26 O 0.011215 3.063923 25.813413 ( 0.0000, 0.0000, 0.0000) 27 O 4.460522 4.653873 24.803968 ( 0.0000, 0.0000, 0.0000) 28 O 1.951419 4.654244 24.805023 ( 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 3.199273 6.197271 20.151091 ( 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 0.006933 6.179704 23.416894 ( 0.0000, 0.0000, 0.0000) 38 O 3.200018 6.194106 22.588648 ( 0.0000, 0.0000, 0.0000) 39 O 1.243553 7.758164 21.418350 ( 0.0000, 0.0000, 0.0000) 40 O 5.157617 7.757995 21.416110 ( 0.0000, 0.0000, 0.0000) 41 O 0.011561 6.255530 25.810389 ( 0.0000, 0.0000, 0.0000) 42 O 4.461923 7.850172 24.705690 ( 0.0000, 0.0000, 0.0000) 43 O 1.957215 7.851841 24.705501 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002387 -0.008105 21.423504 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200651 1.572492 21.400867 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211050 -0.005918 24.491687 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012479 1.464673 24.798971 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003398 3.104490 21.457074 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200457 4.654301 21.446697 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.007446 4.661073 24.752433 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003081 6.207676 21.458360 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200966 7.732622 21.403562 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.011083 7.863911 24.807808 ( 0.0000, 0.0000, 0.0000) 69 O 3.195554 6.353481 26.808717 ( 0.0000, 0.0000, 0.0000) 70 O 3.200771 2.943638 26.784067 ( 0.0000, 0.0000, 0.0000) 71 O 1.952787 1.460139 24.683412 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.204400 6.201473 25.177491 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.204506 3.105739 25.153332 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:16:55 -3.93 +inf -533.202123 3 1 iter: 2 18:17:45 -2.47 -2.57 -546.322528 4 1 iter: 3 18:18:36 -2.68 -1.55 -533.135322 4 1 iter: 4 18:19:26 -3.32 -2.84 -533.096547 3 1 iter: 5 18:20:17 -4.05 -3.20 -533.091921 3 1 iter: 6 18:21:08 -4.44 -3.41 -533.089995 3 1 iter: 7 18:21:58 -4.82 -3.72 -533.089280 2 1 iter: 8 18:22:48 -5.34 -4.11 -533.089183 2 1 iter: 9 18:23:39 -5.59 -4.06 -533.089295 2 1 iter: 10 18:24:29 -6.20 -4.08 -533.089131 2 1 iter: 11 18:25:20 -6.43 -4.36 -533.089040 2 1 iter: 12 18:26:10 -6.40 -4.27 -533.089191 2 1 iter: 13 18:27:05 -6.63 -4.16 -533.089021 2 1 iter: 14 18:28:04 -6.87 -4.62 -533.088999 2 1 iter: 15 18:29:05 -7.21 -4.69 -533.089010 2 1 iter: 16 18:30:04 -7.44 -4.64 -533.088993 2 1 Converged after 16 iterations. Dipole moment: (-64.846957, -41.289102, -0.684674) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.862757 Potential: -583.051275 External: +0.000000 XC: -393.320035 Entropy (-ST): -1.774908 Local: +24.307015 -------------------------- Free energy: -533.976447 Extrapolated: -533.088993 Dipole-layer corrected work functions: 5.684007, 7.761249 eV Fermi level: -6.72263 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.82631 0.49216 0 337 -6.76276 0.39933 0 338 -6.76091 0.39637 0 339 -6.74175 0.36511 1 336 -6.79616 0.45064 1 337 -6.74481 0.37015 1 338 -6.72132 0.33115 1 339 -6.66642 0.24204 No gap Forces in eV/Ang: 0 O 0.00030 -0.00296 -0.33784 1 O -0.00108 0.00217 0.39516 2 O -0.45524 -0.00239 -0.66054 3 O 0.45517 -0.00233 -0.66066 4 O -0.00204 0.00321 0.00397 5 O 0.00760 -0.02825 0.51122 6 O -0.01010 -0.00620 -0.07916 7 O 0.01116 -0.00768 -0.07525 8 O 0.00268 0.00186 0.00605 9 O -0.00345 -0.00826 -0.00747 10 O -0.00442 -0.00007 0.00692 11 O 0.00311 0.00084 0.01017 12 O 0.00413 -0.00437 0.00086 13 O -0.01074 -0.00542 -0.00825 14 O 0.00004 -0.00527 -0.31926 15 O 0.00002 0.01745 0.46183 16 O -0.45727 -0.00005 -0.65328 17 O 0.45725 -0.00009 -0.65339 18 O 0.00044 -0.00654 0.00499 19 O 0.00617 -0.04329 0.53235 20 O -0.02769 -0.00901 -0.04710 21 O 0.02799 -0.00814 -0.04558 22 O 0.00797 -0.01423 -0.00267 23 O 0.00251 -0.00506 0.01558 24 O -0.00136 -0.00254 0.00230 25 O -0.00029 -0.00396 0.00241 26 O 0.01141 -0.00882 0.00493 27 O 0.00146 0.00240 0.00027 28 O 0.00652 0.00466 0.01199 29 O 0.00006 -0.00465 -0.31789 30 O -0.00058 -0.01347 0.46498 31 O -0.45512 0.00224 -0.66067 32 O 0.45499 0.00216 -0.66084 33 O -0.00153 0.01112 0.00124 34 O 0.00547 -0.01039 0.53478 35 O -0.00723 -0.00417 -0.08002 36 O 0.00857 -0.00341 -0.07523 37 O 0.00775 0.00928 0.00292 38 O 0.00097 0.00801 -0.00222 39 O -0.00960 -0.00077 0.00573 40 O 0.00724 -0.00086 0.01394 41 O -0.00983 0.01032 0.00576 42 O 0.00635 0.00599 -0.01495 43 O 0.00074 -0.00720 0.01551 44 O 0.00004 0.00213 1.45007 45 O -0.00026 -0.00022 1.41876 46 O -0.00020 0.00377 1.42056 47 Ru 0.00014 -0.00031 1.64855 48 Ru 0.00060 0.03444 -2.40185 49 Ru 0.00289 -0.01734 0.13053 50 Ru -0.00200 0.06253 -0.28953 51 Ru -0.00088 0.00182 0.00567 52 Ru -0.00007 0.00937 0.00425 53 Ru 0.00153 -0.00035 0.02350 54 Ru -0.01221 -0.00373 0.00187 55 Ru -0.00002 -0.00755 1.63348 56 Ru 0.00040 -0.00180 -2.38682 57 Ru -0.00015 -0.08115 0.03315 58 Ru -0.00025 0.01060 -0.22558 59 Ru -0.00375 0.00268 0.00298 60 Ru 0.00037 0.00178 -0.01030 61 Ru 0.00408 -0.00473 -0.00047 62 Ru -0.00005 0.00755 1.63314 63 Ru 0.00078 -0.03387 -2.40544 64 Ru 0.00170 0.05123 0.02512 65 Ru -0.00252 -0.05299 -0.29133 66 Ru -0.00095 -0.00316 0.00197 67 Ru 0.00021 0.00164 -0.00503 68 Ru 0.00569 -0.00814 -0.01369 69 O 0.01152 -0.01746 -0.01271 70 O -0.00842 0.01506 0.02910 71 O -0.00656 -0.01098 0.00162 72 Ti -0.00263 -0.00549 -0.01482 73 Ti 0.00805 -0.01807 0.02472 Writing to Ti-BD6-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.715 3.714 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 414.389 414.389 0.9% | Hamiltonian: 18.336 0.005 0.0% | Atomic: 2.376 0.029 0.0% | XC Correction: 2.347 2.347 0.0% | Calculate atomic Hamiltonians: 0.308 0.308 0.0% | Communicate: 7.774 7.774 0.0% | Hartree integrate/restrict: 0.172 0.172 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.580 1.806 0.0% | Communicate bwd 0: 0.506 0.506 0.0% | Communicate bwd 1: 0.550 0.550 0.0% | Communicate fwd 0: 0.445 0.445 0.0% | Communicate fwd 1: 0.611 0.611 0.0% | fft: 0.311 0.311 0.0% | fft2: 0.350 0.350 0.0% | XC 3D grid: 3.104 3.104 0.0% | vbar: 0.016 0.016 0.0% | LCAO initialization: 50.479 4.344 0.0% | LCAO eigensolver: 23.305 0.026 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.673 8.673 0.0% | Orbital Layouts: 14.543 14.543 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.061 0.061 0.0% | LCAO to grid: 19.442 19.442 0.0% | Set positions (LCAO WFS): 3.388 2.751 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.362 0.362 0.0% | mktci: 0.270 0.270 0.0% | Redistribute: 0.041 0.041 0.0% | SCF-cycle: 45960.653 1.912 0.0% | Davidson: 45222.768 7493.327 15.6% |-----| Apply hamiltonian: 1122.536 1122.536 2.3% || Subspace diag: 7025.320 0.471 0.0% | calc_h_matrix: 2501.673 1712.106 3.6% || Apply hamiltonian: 789.567 789.567 1.6% || diagonalize: 373.213 373.213 0.8% | rotate_psi: 4149.963 4149.963 8.6% |--| calc. matrices: 17722.858 12559.957 26.2% |---------| Apply hamiltonian: 5162.902 5162.902 10.8% |---| diagonalize: 3736.051 3736.051 7.8% |--| rotate_psi: 8122.676 8122.676 16.9% |------| Density: 93.844 0.025 0.0% | Atomic density matrices: 12.237 12.237 0.0% | Mix: 3.692 3.692 0.0% | Multipole moments: 0.710 0.710 0.0% | Pseudo density: 77.180 77.161 0.2% | Symmetrize density: 0.020 0.020 0.0% | Hamiltonian: 442.833 0.127 0.0% | Atomic: 58.579 0.738 0.0% | XC Correction: 57.840 57.840 0.1% | Calculate atomic Hamiltonians: 7.468 7.468 0.0% | Communicate: 190.745 190.745 0.4% | Hartree integrate/restrict: 3.728 3.728 0.0% | Poisson: 108.347 43.153 0.1% | Communicate bwd 0: 11.682 11.682 0.0% | Communicate bwd 1: 12.887 12.887 0.0% | Communicate fwd 0: 10.691 10.691 0.0% | Communicate fwd 1: 13.915 13.915 0.0% | fft: 7.598 7.598 0.0% | fft2: 8.420 8.420 0.0% | XC 3D grid: 73.451 73.451 0.2% | vbar: 0.388 0.388 0.0% | Orthonormalize: 199.296 0.030 0.0% | calc_s_matrix: 32.986 32.986 0.1% | inverse-cholesky: 83.024 83.024 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 83.250 83.250 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1570.709 1570.709 3.3% || ------------------------------------------------------------------- Total: 48018.323 100.0% Memory usage: 502.34 MiB Date: Thu Nov 25 18:30:17 2021