___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node437.cluster Date: Sun Jan 30 09:18:04 2022 Arch: x86_64 Pid: 16630 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: -2760149.637727 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: 83.86 MiB Calculator: 225.73 MiB Density: 6.13 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: 218.31 MiB Arrays psit_nG: 143.44 MiB Eigensolver: 73.81 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: 408 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 408 bands from LCAO basis set O Ti O O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197189 -0.004450 20.132616 ( 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 -0.000562 0.103494 23.351404 ( 0.0000, 0.0000, 0.0000) 9 O 3.197594 0.007268 22.766643 ( 0.0000, 0.0000, 0.0000) 10 O 1.249947 1.550243 21.396193 ( 0.0000, 0.0000, 0.0000) 11 O 5.144050 1.550203 21.395196 ( 0.0000, 0.0000, 0.0000) 12 O -0.000193 0.030835 25.962508 ( 0.0000, 0.0000, 0.0000) 13 O 4.423013 1.474750 24.769901 ( 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 3.197288 3.114288 20.165376 ( 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 -0.000999 3.071641 23.385820 ( 0.0000, 0.0000, 0.0000) 23 O 3.197495 3.096063 22.563507 ( 0.0000, 0.0000, 0.0000) 24 O 1.222961 4.655315 21.426335 ( 0.0000, 0.0000, 0.0000) 25 O 5.171458 4.655336 21.425509 ( 0.0000, 0.0000, 0.0000) 26 O -0.001239 3.047911 25.703831 ( 0.0000, 0.0000, 0.0000) 27 O 4.470825 4.671132 24.776972 ( 0.0000, 0.0000, 0.0000) 28 O 1.920910 4.670675 24.776680 ( 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 3.197250 6.216030 20.166776 ( 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 -0.001451 6.166768 23.406082 ( 0.0000, 0.0000, 0.0000) 38 O 3.197626 6.224155 22.549554 ( 0.0000, 0.0000, 0.0000) 39 O 1.233155 7.776962 21.441672 ( 0.0000, 0.0000, 0.0000) 40 O 5.161509 7.777058 21.440740 ( 0.0000, 0.0000, 0.0000) 41 O 4.460432 7.818522 24.714274 ( 0.0000, 0.0000, 0.0000) 42 O 1.932436 7.817499 24.712629 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000532 0.010405 21.434049 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197055 1.506439 21.462602 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196310 -0.017574 25.045075 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000758 1.451732 24.715428 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000580 3.094322 21.425654 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197244 4.661192 21.442205 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001303 4.651687 24.691293 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000513 6.216558 21.458264 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197231 7.825101 21.474263 ( 0.0000, 0.0000, 0.0000) 67 O 3.192136 -0.062705 26.708299 ( 0.0000, 0.0000, 0.0000) 68 O 1.970580 1.476193 24.767286 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197048 6.249750 25.154445 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196686 3.131571 25.169361 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000554 7.719956 25.022059 ( 0.0000, 0.0000, 0.0000) 72 O 3.195460 3.042371 26.806941 ( 0.0000, 0.0000, 0.0000) 73 O 3.197670 6.320179 26.795420 ( 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 09:20:05 +0.47 +inf -721.031002 3 1 iter: 2 09:21:07 +1.76 -1.01 -1821.971392 36 1 iter: 3 09:22:09 +0.16 -0.65 -587.891502 38 1 iter: 4 09:23:11 +1.03 -1.10 -604.927373 38 1 iter: 5 09:24:13 +0.96 -1.14 -607.991046 3 1 iter: 6 09:25:14 +0.72 -1.17 -622.991653 38 1 iter: 7 09:26:16 -0.06 -1.15 -559.017336 37 1 iter: 8 09:27:18 -0.62 -1.31 -649.717157 3 1 iter: 9 09:28:20 -0.71 -1.15 -548.743634 37 1 iter: 10 09:29:22 -1.10 -1.36 -540.869742 3 1 iter: 11 09:30:24 -1.14 -1.45 -541.104144 4 1 iter: 12 09:31:26 -1.19 -1.45 -542.473861 36 1 iter: 13 09:32:27 -1.46 -1.48 -536.299663 4 1 iter: 14 09:33:29 -1.44 -1.54 -552.726495 3 1 iter: 15 09:34:31 -1.72 -1.37 -535.103184 3 1 iter: 16 09:35:33 -1.85 -1.59 -535.683000 3 1 iter: 17 09:36:35 -2.00 -1.59 -535.170374 4 1 iter: 18 09:37:37 -2.03 -1.64 -535.604425 4 1 iter: 19 09:38:38 -1.86 -1.66 -538.357620 3 1 iter: 20 09:39:40 -1.59 -1.71 -557.414821 37 1 iter: 21 09:40:42 -1.74 -1.41 -535.262346 4 1 iter: 22 09:41:43 -2.13 -1.87 -535.007193 3 1 iter: 23 09:42:45 -2.48 -2.11 -534.298017 4 1 iter: 24 09:43:47 -2.89 -2.27 -534.118624 2 1 iter: 25 09:44:49 -3.26 -2.37 -534.131204 3 1 iter: 26 09:45:50 -3.12 -2.39 -534.148539 3 1 iter: 27 09:46:52 -3.49 -2.32 -534.035836 3 1 iter: 28 09:47:54 -3.32 -2.47 -534.004460 3 1 iter: 29 09:48:55 -3.42 -2.64 -533.975684 3 1 iter: 30 09:49:57 -3.58 -2.68 -534.005665 3 1 iter: 31 09:50:59 -3.77 -2.71 -533.983174 3 1 iter: 32 09:52:01 -3.84 -2.84 -533.965880 3 1 iter: 33 09:53:03 -3.97 -2.92 -533.998473 2 1 iter: 34 09:54:05 -4.36 -2.88 -533.963363 2 1 iter: 35 09:55:06 -4.64 -3.31 -533.962014 2 1 iter: 36 09:56:08 -4.98 -3.38 -533.962711 3 1 iter: 37 09:57:10 -5.14 -3.39 -533.960190 3 1 iter: 38 09:58:11 -5.20 -3.48 -533.959732 3 1 iter: 39 09:59:13 -5.07 -3.46 -533.994290 2 1 iter: 40 10:00:15 -4.86 -2.95 -533.960004 2 1 iter: 41 10:01:16 -5.26 -3.58 -533.961011 2 1 iter: 42 10:02:18 -5.56 -3.79 -533.961206 2 1 iter: 43 10:03:20 -6.04 -3.75 -533.961247 2 1 iter: 44 10:04:22 -6.32 -3.89 -533.962193 2 1 iter: 45 10:05:24 -6.12 -4.01 -533.962925 2 1 iter: 46 10:06:25 -6.60 -4.13 -533.961571 2 1 iter: 47 10:07:27 -6.25 -3.96 -533.963548 2 1 iter: 48 10:08:29 -6.64 -4.09 -533.963119 2 1 iter: 49 10:09:31 -6.80 -4.28 -533.962700 2 1 iter: 50 10:10:32 -7.30 -4.46 -533.962921 2 1 iter: 51 10:11:34 -7.71 -4.46 -533.962809 2 1 Converged after 51 iterations. Dipole moment: (-56.603886, -51.601796, -0.516247) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +419.436600 Potential: -582.940094 External: +0.000000 XC: -394.268006 Entropy (-ST): -1.693172 Local: +24.655277 -------------------------- Free energy: -534.809395 Extrapolated: -533.962809 Dipole-layer corrected work functions: 5.684191, 7.250440 eV Fermi level: -6.46732 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56596 0.48559 0 335 -6.46983 0.33752 0 336 -6.44376 0.29425 0 337 -6.42881 0.26994 1 334 -6.54416 0.45546 1 335 -6.47953 0.35367 1 336 -6.44499 0.29628 1 337 -6.42124 0.25787 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 -0.00149 -0.34458 1 O 0.00023 0.00831 0.48230 2 O -0.45523 -0.00395 -0.66268 3 O 0.45527 -0.00396 -0.66261 4 O 0.00001 -0.01316 -0.02718 5 O -0.00021 -0.00569 0.53990 6 O 0.00790 0.03732 -0.07548 7 O -0.00828 0.03742 -0.07640 8 O -0.00059 -0.44326 0.28559 9 O -0.00111 -0.09535 0.20229 10 O 0.06558 -0.06337 0.01024 11 O -0.06498 -0.06340 0.01179 12 O 0.00047 -1.53432 -0.19426 13 O -0.17151 0.02052 0.06744 14 O -0.00005 -0.00139 -0.29253 15 O 0.00015 -0.00291 0.51472 16 O -0.45611 -0.00231 -0.64659 17 O 0.45616 -0.00231 -0.64653 18 O -0.00069 -0.02821 0.02620 19 O -0.00028 -0.23489 0.25990 20 O -0.05764 0.00131 -0.04343 21 O 0.05726 0.00130 -0.04435 22 O -0.00299 -0.01966 -0.68322 23 O -0.00001 0.00426 0.08414 24 O 0.04897 0.03290 -0.01706 25 O -0.04984 0.03274 -0.01903 26 O -0.00577 0.21745 0.29134 27 O -0.06724 0.51915 0.40107 28 O 0.06344 0.51915 0.39743 29 O -0.00008 -0.05376 -0.35381 30 O 0.00019 0.00110 0.51455 31 O -0.44945 0.00703 -0.66365 32 O 0.44951 0.00704 -0.66358 33 O -0.00007 0.00578 0.04447 34 O 0.00007 -0.03293 0.54678 35 O 0.01232 -0.03362 -0.08466 36 O -0.01267 -0.03374 -0.08575 37 O -0.00347 0.40961 1.12893 38 O -0.00051 0.00275 0.12788 39 O 0.01951 0.00006 -0.03313 40 O -0.01872 0.00065 -0.02821 41 O 1.24186 -0.61511 0.31022 42 O -1.24338 -0.60994 0.31580 43 O 0.00005 0.00125 1.48168 44 O 0.00005 -0.01294 1.41438 45 O 0.00006 0.01287 1.40987 46 Ru -0.00000 -0.00026 1.64743 47 Ru -0.00023 0.06886 -2.42451 48 Ru -0.00059 -0.02456 0.02082 49 Ru 0.00052 0.01637 -0.36102 50 Ru 0.00043 -0.13713 -0.17717 51 Ru -0.00044 0.05202 0.01068 52 Ru -0.00043 0.94835 -0.52128 53 Ru -0.00203 0.58927 -0.00745 54 Ru -0.00000 -0.00209 1.62895 55 Ru -0.00023 0.01047 -2.38412 56 Ru -0.00039 -0.10614 0.29205 57 Ru 0.00044 0.15421 -0.23473 58 Ru -0.00023 0.50507 0.30647 59 Ru -0.00037 0.00533 -0.09596 60 Ru -0.00353 -1.45313 -0.84437 61 Ru -0.00001 0.00423 1.64846 62 Ru -0.00024 -0.08090 -2.42225 63 Ru -0.00062 0.10398 0.32278 64 Ru 0.00045 -0.06488 -0.26590 65 Ru 0.00072 0.10652 -0.27983 66 Ru 0.00048 -0.04024 -0.05361 67 O -0.01128 -0.08328 0.37685 68 O 0.17120 0.02318 0.06718 69 Ti -0.00091 -0.29163 -0.41096 70 Ti -0.00070 -0.17407 -0.04970 71 Ti 0.00307 1.94552 -1.17052 72 O -0.00504 0.03933 0.02691 73 O -0.00197 0.01911 0.18674 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197189 -0.004638 20.132227 ( 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 -0.000570 0.097162 23.355484 ( 0.0000, 0.0000, 0.0000) 9 O 3.197578 0.005906 22.769533 ( 0.0000, 0.0000, 0.0000) 10 O 1.250884 1.549338 21.396340 ( 0.0000, 0.0000, 0.0000) 11 O 5.143122 1.549297 21.395365 ( 0.0000, 0.0000, 0.0000) 12 O -0.000186 0.008916 25.959733 ( 0.0000, 0.0000, 0.0000) 13 O 4.420563 1.475043 24.770864 ( 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 3.197278 3.113885 20.165750 ( 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 -0.001041 3.071360 23.376060 ( 0.0000, 0.0000, 0.0000) 23 O 3.197495 3.096124 22.564709 ( 0.0000, 0.0000, 0.0000) 24 O 1.223660 4.655786 21.426092 ( 0.0000, 0.0000, 0.0000) 25 O 5.170746 4.655804 21.425237 ( 0.0000, 0.0000, 0.0000) 26 O -0.001322 3.051017 25.707993 ( 0.0000, 0.0000, 0.0000) 27 O 4.469865 4.678548 24.782702 ( 0.0000, 0.0000, 0.0000) 28 O 1.921817 4.678091 24.782358 ( 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 3.197249 6.216113 20.167412 ( 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 -0.001501 6.172620 23.422209 ( 0.0000, 0.0000, 0.0000) 38 O 3.197619 6.224194 22.551381 ( 0.0000, 0.0000, 0.0000) 39 O 1.233434 7.776963 21.441198 ( 0.0000, 0.0000, 0.0000) 40 O 5.161241 7.777068 21.440337 ( 0.0000, 0.0000, 0.0000) 41 O 4.478173 7.809735 24.718706 ( 0.0000, 0.0000, 0.0000) 42 O 1.914673 7.808786 24.717141 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000526 0.008446 21.431518 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197048 1.507182 21.462754 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196304 -0.004026 25.037628 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000787 1.460151 24.715322 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000583 3.101538 21.430032 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197238 4.661268 21.440834 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001354 4.630928 24.679230 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000503 6.218080 21.454266 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197238 7.824526 21.473497 ( 0.0000, 0.0000, 0.0000) 67 O 3.191974 -0.063894 26.713683 ( 0.0000, 0.0000, 0.0000) 68 O 1.973026 1.476524 24.768246 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197035 6.245583 25.148574 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196676 3.129084 25.168651 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000510 7.747749 25.005337 ( 0.0000, 0.0000, 0.0000) 72 O 3.195388 3.042933 26.807325 ( 0.0000, 0.0000, 0.0000) 73 O 3.197642 6.320452 26.798088 ( 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 10:13:50 -1.82 +inf -534.410124 3 1 iter: 2 10:14:52 -2.34 -2.45 -540.207889 3 1 iter: 3 10:15:54 -2.56 -1.73 -534.515020 3 1 iter: 4 10:16:56 -3.33 -2.30 -534.305532 3 1 iter: 5 10:17:58 -3.78 -2.79 -534.250874 3 1 iter: 6 10:19:00 -3.80 -2.98 -534.237895 3 1 iter: 7 10:20:01 -3.90 -2.96 -534.226359 3 1 iter: 8 10:21:03 -3.96 -3.07 -534.242651 3 1 iter: 9 10:22:06 -4.39 -2.99 -534.220866 2 1 iter: 10 10:23:08 -4.79 -3.35 -534.228851 2 1 iter: 11 10:24:10 -4.63 -3.21 -534.218784 3 1 iter: 12 10:25:12 -4.73 -3.52 -534.216802 2 1 iter: 13 10:26:14 -4.86 -3.52 -534.214597 3 1 iter: 14 10:27:16 -5.34 -3.55 -534.223043 3 1 iter: 15 10:28:18 -5.30 -3.48 -534.215376 2 1 iter: 16 10:29:19 -5.58 -3.66 -534.217332 2 1 iter: 17 10:30:21 -6.12 -3.94 -534.216699 2 1 iter: 18 10:31:23 -6.07 -3.93 -534.217223 2 1 iter: 19 10:32:25 -6.18 -4.01 -534.217125 2 1 iter: 20 10:33:26 -5.98 -4.09 -534.220733 2 1 iter: 21 10:34:29 -6.34 -3.76 -534.217237 2 1 iter: 22 10:35:30 -6.37 -4.18 -534.218459 2 1 iter: 23 10:36:32 -6.35 -4.19 -534.217688 2 1 iter: 24 10:37:34 -6.76 -4.54 -534.218110 2 1 iter: 25 10:38:35 -7.05 -4.45 -534.217905 2 1 iter: 26 10:39:37 -7.35 -4.47 -534.218130 2 1 iter: 27 10:40:39 -7.32 -4.43 -534.216875 2 1 iter: 28 10:41:41 -7.15 -4.27 -534.217765 2 1 iter: 29 10:42:43 -7.25 -4.72 -534.217581 2 1 iter: 30 10:43:45 -7.66 -5.04 -534.217718 2 1 Converged after 30 iterations. Dipole moment: (-56.602213, -50.169515, -0.529314) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +419.405744 Potential: -583.006642 External: +0.000000 XC: -394.517361 Entropy (-ST): -1.677276 Local: +24.739179 -------------------------- Free energy: -535.056356 Extrapolated: -534.217718 Dipole-layer corrected work functions: 5.684043, 7.289938 eV Fermi level: -6.48699 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.58564 0.48560 0 335 -6.46898 0.30340 0 336 -6.46739 0.30077 0 337 -6.44575 0.26556 1 334 -6.56946 0.46349 1 335 -6.50044 0.35571 1 336 -6.46652 0.29934 1 337 -6.44238 0.26018 No gap Forces in eV/Ang: 0 O -0.00004 -0.00019 -0.34862 1 O 0.00023 0.00814 0.48414 2 O -0.45428 -0.00394 -0.66136 3 O 0.45432 -0.00395 -0.66130 4 O -0.00001 -0.00977 -0.01584 5 O -0.00024 -0.00801 0.53578 6 O 0.00895 0.03714 -0.07627 7 O -0.00933 0.03724 -0.07721 8 O -0.00084 -0.42038 0.27121 9 O -0.00137 -0.09823 0.21094 10 O 0.01093 -0.04505 0.02934 11 O -0.00987 -0.04528 0.03126 12 O 0.00007 -1.05718 -0.20202 13 O -0.04849 0.13635 0.04488 14 O -0.00005 -0.00084 -0.29471 15 O 0.00015 -0.00138 0.51542 16 O -0.45577 -0.00211 -0.64506 17 O 0.45582 -0.00211 -0.64501 18 O -0.00073 -0.03278 0.01887 19 O -0.00028 -0.21761 0.28867 20 O -0.05817 0.00152 -0.04147 21 O 0.05779 0.00152 -0.04239 22 O -0.00571 0.06314 -0.28195 23 O -0.00007 0.00270 0.08712 24 O 0.05264 0.08597 -0.00659 25 O -0.05391 0.08596 -0.00915 26 O -0.00538 0.10260 0.21607 27 O -0.00799 0.41263 0.36539 28 O 0.00751 0.40930 0.36057 29 O -0.00008 -0.05718 -0.35847 30 O 0.00018 -0.00026 0.51543 31 O -0.44840 0.00691 -0.66246 32 O 0.44846 0.00692 -0.66239 33 O -0.00026 0.01589 0.03681 34 O 0.00009 -0.05563 0.53317 35 O 0.01265 -0.03366 -0.08429 36 O -0.01300 -0.03378 -0.08540 37 O -0.00328 0.24234 0.70337 38 O -0.00048 -0.00463 0.09747 39 O 0.01051 0.00129 -0.04069 40 O -0.01012 0.00169 -0.03647 41 O 0.75076 -0.48610 0.29283 42 O -0.74256 -0.48710 0.29738 43 O 0.00005 0.00095 1.48115 44 O 0.00005 -0.01233 1.41420 45 O 0.00006 0.01250 1.40909 46 Ru -0.00001 -0.00076 1.64743 47 Ru -0.00023 0.06842 -2.42188 48 Ru -0.00060 -0.02387 0.01899 49 Ru 0.00051 0.01779 -0.35624 50 Ru 0.00039 -0.06949 -0.13316 51 Ru -0.00028 0.02936 0.01081 52 Ru -0.00131 0.33190 -0.03404 53 Ru -0.00153 0.14648 0.05871 54 Ru 0.00000 -0.00211 1.62690 55 Ru -0.00023 0.01132 -2.38016 56 Ru -0.00041 -0.11069 0.29045 57 Ru 0.00042 0.14149 -0.22773 58 Ru -0.00033 0.28385 0.03830 59 Ru -0.00036 0.02088 -0.05696 60 Ru -0.00318 -1.12416 -0.79083 61 Ru -0.00001 0.00536 1.64778 62 Ru -0.00024 -0.08099 -2.41883 63 Ru -0.00062 0.10633 0.31766 64 Ru 0.00046 -0.04822 -0.27162 65 Ru 0.00034 0.13955 -0.03042 66 Ru 0.00046 -0.06005 -0.01098 67 O -0.01570 -0.05641 -0.17073 68 O 0.04491 0.13976 0.04564 69 Ti -0.00115 -0.04606 -0.05116 70 Ti -0.00117 -0.08758 0.04691 71 Ti 0.00000 1.81960 -1.13541 72 O -0.00523 0.02947 -0.04051 73 O -0.00216 -0.01239 -0.12573 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197189 -0.004830 20.131898 ( 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 -0.000585 0.089327 23.360537 ( 0.0000, 0.0000, 0.0000) 9 O 3.197553 0.004102 22.773398 ( 0.0000, 0.0000, 0.0000) 10 O 1.251265 1.548446 21.396818 ( 0.0000, 0.0000, 0.0000) 11 O 5.142759 1.548402 21.395878 ( 0.0000, 0.0000, 0.0000) 12 O -0.000184 -0.012165 25.956030 ( 0.0000, 0.0000, 0.0000) 13 O 4.419263 1.477179 24.771767 ( 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 3.197265 3.113295 20.166122 ( 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 -0.001138 3.072253 23.369537 ( 0.0000, 0.0000, 0.0000) 23 O 3.197494 3.096179 22.566307 ( 0.0000, 0.0000, 0.0000) 24 O 1.224620 4.657198 21.425936 ( 0.0000, 0.0000, 0.0000) 25 O 5.169764 4.657216 21.425035 ( 0.0000, 0.0000, 0.0000) 26 O -0.001422 3.053289 25.712229 ( 0.0000, 0.0000, 0.0000) 27 O 4.469522 4.686515 24.789563 ( 0.0000, 0.0000, 0.0000) 28 O 1.922139 4.686007 24.789134 ( 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 3.197245 6.216373 20.168116 ( 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 -0.001562 6.177643 23.436591 ( 0.0000, 0.0000, 0.0000) 38 O 3.197610 6.224133 22.553280 ( 0.0000, 0.0000, 0.0000) 39 O 1.233658 7.776982 21.440472 ( 0.0000, 0.0000, 0.0000) 40 O 5.161026 7.777095 21.439691 ( 0.0000, 0.0000, 0.0000) 41 O 4.493644 7.800339 24.724168 ( 0.0000, 0.0000, 0.0000) 42 O 1.899321 7.799391 24.722690 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000519 0.006942 21.428916 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197043 1.507799 21.462953 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196283 0.004126 25.035398 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000817 1.464310 24.716188 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000589 3.107504 21.431620 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197232 4.661603 21.439654 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001414 4.609098 24.664458 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000495 6.220547 21.452885 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197246 7.823483 21.473154 ( 0.0000, 0.0000, 0.0000) 67 O 3.191699 -0.065024 26.712331 ( 0.0000, 0.0000, 0.0000) 68 O 1.974270 1.478720 24.769159 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197015 6.243926 25.146447 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196656 3.127184 25.169200 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000500 7.781749 24.984265 ( 0.0000, 0.0000, 0.0000) 72 O 3.195292 3.043509 26.806799 ( 0.0000, 0.0000, 0.0000) 73 O 3.197603 6.320327 26.796794 ( 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 10:46:01 -1.85 +inf -534.775860 4 1 iter: 2 10:47:03 -2.15 -2.47 -545.588327 4 1 iter: 3 10:48:05 -2.47 -1.58 -534.828301 4 1 iter: 4 10:49:07 -3.05 -2.31 -534.477557 3 1 iter: 5 10:50:09 -3.80 -2.77 -534.454903 3 1 iter: 6 10:51:11 -3.83 -3.02 -534.444854 3 1 iter: 7 10:52:13 -3.85 -3.00 -534.418669 3 1 iter: 8 10:53:15 -3.98 -3.05 -534.439646 3 1 iter: 9 10:54:16 -4.23 -3.06 -534.422061 3 1 iter: 10 10:55:18 -4.54 -3.34 -534.419375 3 1 iter: 11 10:56:20 -4.77 -3.34 -534.422675 3 1 iter: 12 10:57:22 -4.94 -3.31 -534.422060 3 1 iter: 13 10:58:24 -4.88 -3.47 -534.414092 3 1 iter: 14 10:59:26 -5.13 -3.39 -534.421597 3 1 iter: 15 11:00:28 -5.39 -3.62 -534.418077 2 1 iter: 16 11:01:30 -5.62 -3.87 -534.417663 2 1 iter: 17 11:02:32 -5.98 -3.83 -534.417942 2 1 iter: 18 11:03:34 -5.97 -3.91 -534.419011 2 1 iter: 19 11:04:36 -6.11 -3.96 -534.416645 2 1 iter: 20 11:05:38 -6.30 -3.85 -534.418466 2 1 iter: 21 11:06:40 -6.21 -4.13 -534.417971 2 1 iter: 22 11:07:42 -6.06 -4.23 -534.417691 2 1 iter: 23 11:08:43 -6.19 -4.11 -534.417535 2 1 iter: 24 11:09:45 -6.49 -4.30 -534.418160 2 1 iter: 25 11:10:47 -6.70 -4.54 -534.417287 2 1 iter: 26 11:11:49 -6.87 -4.22 -534.418213 2 1 iter: 27 11:12:50 -7.21 -4.60 -534.418087 2 1 iter: 28 11:13:52 -7.28 -4.70 -534.418025 2 1 iter: 29 11:14:54 -7.43 -4.68 -534.418012 2 1 Converged after 29 iterations. Dipole moment: (-56.588988, -48.199778, -0.532834) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +422.595729 Potential: -585.673789 External: +0.000000 XC: -395.245281 Entropy (-ST): -1.659747 Local: +24.735201 -------------------------- Free energy: -535.247885 Extrapolated: -534.418012 Dipole-layer corrected work functions: 5.683955, 7.300528 eV Fermi level: -6.49224 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.59068 0.48532 0 335 -6.47554 0.30557 0 336 -6.46565 0.28927 0 337 -6.43907 0.24675 1 334 -6.57971 0.47048 1 335 -6.50670 0.35739 1 336 -6.47357 0.30231 1 337 -6.45006 0.26406 No gap Forces in eV/Ang: 0 O -0.00003 0.00082 -0.35005 1 O 0.00024 0.00806 0.48378 2 O -0.45421 -0.00380 -0.66170 3 O 0.45425 -0.00382 -0.66163 4 O -0.00001 -0.00689 -0.00203 5 O -0.00026 -0.00914 0.53066 6 O 0.00891 0.03719 -0.07628 7 O -0.00930 0.03728 -0.07723 8 O -0.00312 -0.40493 0.23679 9 O -0.00145 -0.10434 0.21458 10 O -0.03525 -0.02600 0.04823 11 O 0.03597 -0.02646 0.05000 12 O 0.00046 -0.52186 -0.00194 13 O 0.03553 0.18689 0.03493 14 O -0.00004 -0.00035 -0.29604 15 O 0.00016 0.00019 0.51471 16 O -0.45646 -0.00216 -0.64503 17 O 0.45651 -0.00216 -0.64498 18 O -0.00074 -0.03226 0.01492 19 O -0.00025 -0.19539 0.30527 20 O -0.05911 0.00136 -0.03921 21 O 0.05873 0.00138 -0.04012 22 O -0.00482 0.07581 0.04251 23 O -0.00019 0.00373 0.07358 24 O 0.04226 0.12546 0.00188 25 O -0.04362 0.12526 -0.00117 26 O -0.00502 -0.04101 0.16278 27 O 0.09391 0.28709 0.31426 28 O -0.08899 0.29895 0.32211 29 O -0.00008 -0.05838 -0.35769 30 O 0.00019 -0.00121 0.51531 31 O -0.44867 0.00675 -0.66273 32 O 0.44873 0.00676 -0.66266 33 O -0.00049 0.02199 0.02539 34 O 0.00010 -0.07633 0.52260 35 O 0.01192 -0.03389 -0.08402 36 O -0.01227 -0.03402 -0.08514 37 O -0.00568 0.04797 0.36567 38 O -0.00046 -0.00922 0.05503 39 O 0.00686 0.00882 -0.04041 40 O -0.00688 0.00904 -0.03697 41 O 0.27337 -0.35520 0.29089 42 O -0.28945 -0.35845 0.28627 43 O 0.00005 0.00070 1.48136 44 O 0.00005 -0.01171 1.41435 45 O 0.00006 0.01221 1.40912 46 Ru -0.00001 -0.00141 1.64849 47 Ru -0.00023 0.06831 -2.42339 48 Ru -0.00061 -0.02385 0.01909 49 Ru 0.00050 0.01394 -0.35279 50 Ru 0.00037 -0.02081 -0.12411 51 Ru -0.00006 -0.00228 0.02392 52 Ru -0.00120 -0.00884 -0.05614 53 Ru -0.00144 -0.07039 0.05656 54 Ru 0.00000 -0.00243 1.62650 55 Ru -0.00024 0.01163 -2.38095 56 Ru -0.00043 -0.11555 0.28866 57 Ru 0.00039 0.13599 -0.21680 58 Ru -0.00038 0.11535 -0.19308 59 Ru -0.00042 0.02480 -0.01704 60 Ru -0.00206 -0.81774 -0.74607 61 Ru -0.00001 0.00674 1.64739 62 Ru -0.00024 -0.08115 -2.41998 63 Ru -0.00063 0.10880 0.31386 64 Ru 0.00047 -0.03748 -0.27108 65 Ru -0.00006 0.15218 0.14041 66 Ru 0.00031 -0.05567 0.02396 67 O -0.01591 -0.06556 -0.22613 68 O -0.03672 0.18772 0.03681 69 Ti -0.00141 0.10806 0.02194 70 Ti -0.00135 -0.00814 0.05889 71 Ti -0.00305 1.68374 -1.17555 72 O -0.00471 0.01426 -0.01570 73 O -0.00209 -0.01761 -0.15215 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197189 -0.004991 20.131732 ( 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 -0.000630 0.081459 23.365288 ( 0.0000, 0.0000, 0.0000) 9 O 3.197527 0.002170 22.777411 ( 0.0000, 0.0000, 0.0000) 10 O 1.251094 1.547765 21.397544 ( 0.0000, 0.0000, 0.0000) 11 O 5.142943 1.547715 21.396636 ( 0.0000, 0.0000, 0.0000) 12 O -0.000176 -0.027167 25.954883 ( 0.0000, 0.0000, 0.0000) 13 O 4.418930 1.479940 24.772583 ( 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 3.197251 3.112699 20.166459 ( 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 -0.001223 3.073265 23.366771 ( 0.0000, 0.0000, 0.0000) 23 O 3.197491 3.096250 22.567768 ( 0.0000, 0.0000, 0.0000) 24 O 1.225465 4.659125 21.425878 ( 0.0000, 0.0000, 0.0000) 25 O 5.168895 4.659140 21.424925 ( 0.0000, 0.0000, 0.0000) 26 O -0.001521 3.053823 25.715944 ( 0.0000, 0.0000, 0.0000) 27 O 4.470468 4.693135 24.795970 ( 0.0000, 0.0000, 0.0000) 28 O 1.921242 4.692780 24.795623 ( 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 3.197237 6.216712 20.168696 ( 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 -0.001657 6.180379 23.447280 ( 0.0000, 0.0000, 0.0000) 38 O 3.197601 6.224016 22.554697 ( 0.0000, 0.0000, 0.0000) 39 O 1.233847 7.777101 21.439736 ( 0.0000, 0.0000, 0.0000) 40 O 5.160840 7.777220 21.439027 ( 0.0000, 0.0000, 0.0000) 41 O 4.503661 7.792300 24.729772 ( 0.0000, 0.0000, 0.0000) 42 O 1.889096 7.791330 24.728264 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000511 0.005979 21.426321 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197039 1.508033 21.463332 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196264 0.008545 25.032374 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000847 1.466109 24.716990 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000596 3.111602 21.430428 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197224 4.661984 21.438936 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001461 4.590425 24.649819 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000493 6.223220 21.453505 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197253 7.822487 21.473226 ( 0.0000, 0.0000, 0.0000) 67 O 3.191417 -0.066331 26.710702 ( 0.0000, 0.0000, 0.0000) 68 O 1.974580 1.481508 24.770000 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196991 6.244044 25.144905 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196634 3.126205 25.169835 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000528 7.815007 24.962042 ( 0.0000, 0.0000, 0.0000) 72 O 3.195201 3.043909 26.806648 ( 0.0000, 0.0000, 0.0000) 73 O 3.197563 6.320158 26.795396 ( 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 11:17:11 -1.96 +inf -535.110031 4 1 iter: 2 11:18:13 -1.89 -2.33 -562.897261 37 1 iter: 3 11:19:15 -2.22 -1.44 -534.821278 4 1 iter: 4 11:20:16 -2.74 -2.37 -534.607012 3 1 iter: 5 11:21:18 -3.60 -2.86 -534.586514 3 1 iter: 6 11:22:20 -3.91 -3.12 -534.582356 3 1 iter: 7 11:23:22 -3.96 -3.14 -534.565830 3 1 iter: 8 11:24:24 -3.84 -3.09 -534.579653 3 1 iter: 9 11:25:25 -4.27 -3.15 -534.565398 3 1 iter: 10 11:26:27 -4.63 -3.49 -534.570757 3 1 iter: 11 11:27:29 -4.95 -3.47 -534.564931 3 1 iter: 12 11:28:31 -5.01 -3.56 -534.569318 3 1 iter: 13 11:29:33 -5.17 -3.62 -534.564677 3 1 iter: 14 11:30:35 -5.42 -3.67 -534.573820 2 1 iter: 15 11:31:37 -5.53 -3.38 -534.566560 2 1 iter: 16 11:32:39 -5.92 -3.99 -534.566795 2 1 iter: 17 11:33:41 -6.02 -4.05 -534.565653 2 1 iter: 18 11:34:43 -6.23 -4.07 -534.566841 2 1 iter: 19 11:35:45 -6.35 -4.10 -534.565469 2 1 iter: 20 11:36:47 -6.51 -4.07 -534.567460 2 1 iter: 21 11:37:49 -6.45 -3.93 -534.566100 2 1 iter: 22 11:38:50 -6.33 -4.33 -534.565989 2 1 iter: 23 11:39:52 -6.35 -4.46 -534.565795 2 1 iter: 24 11:40:54 -6.78 -4.47 -534.566478 2 1 iter: 25 11:41:55 -7.07 -4.56 -534.565782 2 1 iter: 26 11:42:57 -7.28 -4.43 -534.566616 2 1 iter: 27 11:43:59 -7.41 -4.33 -534.566143 2 1 Converged after 27 iterations. Dipole moment: (-56.565595, -46.397186, -0.539546) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.916637 Potential: -588.461168 External: +0.000000 XC: -395.926437 Entropy (-ST): -1.646519 Local: +24.728084 -------------------------- Free energy: -535.389403 Extrapolated: -534.566143 Dipole-layer corrected work functions: 5.683995, 7.320930 eV Fermi level: -6.50246 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.60074 0.48510 0 335 -6.48721 0.30796 0 336 -6.47456 0.28713 0 337 -6.43801 0.22948 1 334 -6.59213 0.47351 1 335 -6.51783 0.35890 1 336 -6.48522 0.30467 1 337 -6.46252 0.26763 No gap Forces in eV/Ang: 0 O -0.00003 0.00250 -0.35101 1 O 0.00024 0.00805 0.48364 2 O -0.45358 -0.00399 -0.66203 3 O 0.45362 -0.00401 -0.66197 4 O -0.00002 -0.00423 0.01003 5 O -0.00028 -0.00783 0.52107 6 O 0.00904 0.03695 -0.07653 7 O -0.00943 0.03703 -0.07750 8 O -0.00368 -0.43027 0.22240 9 O -0.00102 -0.11209 0.21440 10 O -0.06694 -0.01244 0.06487 11 O 0.06658 -0.01317 0.06615 12 O 0.00039 -0.07870 0.24870 13 O 0.09010 0.19680 0.02683 14 O -0.00004 0.00012 -0.29961 15 O 0.00017 0.00097 0.51465 16 O -0.45630 -0.00244 -0.64529 17 O 0.45635 -0.00244 -0.64524 18 O -0.00072 -0.03084 0.01606 19 O -0.00022 -0.16957 0.30482 20 O -0.05927 0.00103 -0.03760 21 O 0.05889 0.00106 -0.03851 22 O -0.00389 0.03539 0.25330 23 O -0.00035 0.00535 0.06246 24 O 0.02393 0.14567 0.01115 25 O -0.02548 0.14575 0.00744 26 O -0.00443 -0.16010 0.12249 27 O 0.21820 0.19446 0.24966 28 O -0.21008 0.20540 0.26224 29 O -0.00008 -0.05664 -0.35543 30 O 0.00019 -0.00121 0.51599 31 O -0.44856 0.00700 -0.66305 32 O 0.44863 0.00702 -0.66299 33 O -0.00067 0.02597 0.01672 34 O 0.00013 -0.08740 0.51950 35 O 0.01153 -0.03384 -0.08500 36 O -0.01189 -0.03396 -0.08615 37 O -0.00057 -0.16071 0.12064 38 O -0.00046 -0.00916 0.02781 39 O 0.01049 0.01875 -0.03304 40 O -0.01083 0.01879 -0.03051 41 O -0.00940 -0.32157 0.25452 42 O 0.00391 -0.32765 0.24847 43 O 0.00006 0.00080 1.48016 44 O 0.00006 -0.01214 1.41336 45 O 0.00006 0.01271 1.40850 46 Ru -0.00001 -0.00164 1.64777 47 Ru -0.00024 0.06788 -2.42625 48 Ru -0.00063 -0.02406 0.01828 49 Ru 0.00050 0.00661 -0.35328 50 Ru 0.00032 0.01113 -0.13209 51 Ru 0.00005 -0.02527 0.03502 52 Ru -0.00205 -0.17146 -0.03262 53 Ru -0.00116 -0.15344 0.05519 54 Ru 0.00001 -0.00387 1.62551 55 Ru -0.00024 0.01123 -2.38228 56 Ru -0.00046 -0.12019 0.28595 57 Ru 0.00037 0.13467 -0.20997 58 Ru -0.00037 -0.00276 -0.33930 59 Ru -0.00047 0.02204 0.01078 60 Ru -0.00103 -0.53318 -0.69333 61 Ru -0.00001 0.00850 1.64507 62 Ru -0.00025 -0.08050 -2.42240 63 Ru -0.00064 0.11119 0.31026 64 Ru 0.00048 -0.03489 -0.27019 65 Ru -0.00048 0.14327 0.23357 66 Ru 0.00017 -0.04456 0.04426 67 O -0.01480 -0.07163 -0.29557 68 O -0.09047 0.19296 0.02798 69 Ti -0.00163 0.20448 0.07572 70 Ti -0.00165 0.04298 0.07955 71 Ti -0.00338 1.49061 -1.29542 72 O -0.00446 0.00426 -0.00255 73 O -0.00186 -0.01717 -0.15513 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197189 -0.005128 20.131697 ( 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 -0.000681 0.073060 23.370008 ( 0.0000, 0.0000, 0.0000) 9 O 3.197506 0.000100 22.781513 ( 0.0000, 0.0000, 0.0000) 10 O 1.250582 1.547215 21.398472 ( 0.0000, 0.0000, 0.0000) 11 O 5.143456 1.547155 21.397591 ( 0.0000, 0.0000, 0.0000) 12 O -0.000168 -0.037615 25.956686 ( 0.0000, 0.0000, 0.0000) 13 O 4.419155 1.482804 24.773335 ( 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 3.197237 3.112109 20.166825 ( 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 -0.001298 3.073751 23.366152 ( 0.0000, 0.0000, 0.0000) 23 O 3.197487 3.096343 22.569134 ( 0.0000, 0.0000, 0.0000) 24 O 1.226109 4.661299 21.425924 ( 0.0000, 0.0000, 0.0000) 25 O 5.168225 4.661314 21.424910 ( 0.0000, 0.0000, 0.0000) 26 O -0.001616 3.053042 25.719318 ( 0.0000, 0.0000, 0.0000) 27 O 4.472886 4.698901 24.801781 ( 0.0000, 0.0000, 0.0000) 28 O 1.918908 4.698680 24.801566 ( 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 3.197228 6.217100 20.169194 ( 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 -0.001688 6.180796 23.455608 ( 0.0000, 0.0000, 0.0000) 38 O 3.197592 6.223904 22.555854 ( 0.0000, 0.0000, 0.0000) 39 O 1.234093 7.777341 21.439078 ( 0.0000, 0.0000, 0.0000) 40 O 5.160594 7.777464 21.438433 ( 0.0000, 0.0000, 0.0000) 41 O 4.510968 7.784328 24.735066 ( 0.0000, 0.0000, 0.0000) 42 O 1.881725 7.783304 24.733516 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000505 0.005326 21.423538 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197037 1.508021 21.463847 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196233 0.011561 25.029391 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000875 1.467267 24.717770 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000602 3.114548 21.427671 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197216 4.662331 21.438500 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001497 4.574476 24.635425 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000495 6.225824 21.455067 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197258 7.821610 21.473509 ( 0.0000, 0.0000, 0.0000) 67 O 3.191144 -0.067748 26.708430 ( 0.0000, 0.0000, 0.0000) 68 O 1.974343 1.484344 24.770767 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196963 6.245148 25.143794 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196607 3.125743 25.170695 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000556 7.846821 24.937795 ( 0.0000, 0.0000, 0.0000) 72 O 3.195110 3.044209 26.806665 ( 0.0000, 0.0000, 0.0000) 73 O 3.197526 6.320007 26.794075 ( 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 11:46:12 -2.00 +inf -535.171999 4 1 iter: 2 11:47:14 -1.92 -2.35 -562.690081 36 1 iter: 3 11:48:16 -2.22 -1.44 -534.846342 4 1 iter: 4 11:49:18 -2.77 -2.48 -534.717893 3 1 iter: 5 11:50:20 -3.64 -2.91 -534.696964 3 1 iter: 6 11:51:22 -3.99 -3.17 -534.695021 3 1 iter: 7 11:52:24 -4.17 -3.21 -534.683971 3 1 iter: 8 11:53:26 -4.06 -3.15 -534.696940 3 1 iter: 9 11:54:28 -4.35 -3.16 -534.683378 3 1 iter: 10 11:55:30 -4.51 -3.50 -534.691317 3 1 iter: 11 11:56:32 -4.95 -3.39 -534.684812 3 1 iter: 12 11:57:34 -5.11 -3.52 -534.689810 3 1 iter: 13 11:58:36 -5.21 -3.43 -534.683750 2 1 iter: 14 11:59:37 -5.39 -3.70 -534.688032 2 1 iter: 15 12:00:39 -5.62 -3.60 -534.685339 2 1 iter: 16 12:01:41 -5.85 -3.92 -534.685630 2 1 iter: 17 12:02:43 -5.75 -3.97 -534.682791 3 1 iter: 18 12:03:45 -5.96 -3.83 -534.685523 3 1 iter: 19 12:04:46 -6.27 -4.03 -534.683968 2 1 iter: 20 12:05:48 -6.58 -4.05 -534.684698 2 1 iter: 21 12:06:50 -6.64 -4.27 -534.684354 2 1 iter: 22 12:07:52 -6.39 -4.31 -534.684154 2 1 iter: 23 12:08:53 -6.31 -4.33 -534.683879 2 1 iter: 24 12:09:55 -6.84 -4.33 -534.685045 2 1 iter: 25 12:10:57 -6.96 -4.45 -534.684109 2 1 iter: 26 12:11:59 -7.06 -4.39 -534.684587 2 1 iter: 27 12:13:01 -7.44 -4.62 -534.684460 2 1 Converged after 27 iterations. Dipole moment: (-56.541239, -44.817069, -0.549757) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.874450 Potential: -590.963981 External: +0.000000 XC: -396.500273 Entropy (-ST): -1.639542 Local: +24.725115 -------------------------- Free energy: -535.504231 Extrapolated: -534.684460 Dipole-layer corrected work functions: 5.683807, 7.351722 eV Fermi level: -6.51776 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.61600 0.48505 0 335 -6.50293 0.30866 0 336 -6.48968 0.28683 0 337 -6.45006 0.22462 1 334 -6.60718 0.47316 1 335 -6.53402 0.36036 1 336 -6.50182 0.30682 1 337 -6.47947 0.27028 No gap Forces in eV/Ang: 0 O -0.00004 0.00530 -0.34863 1 O 0.00025 0.00783 0.48496 2 O -0.45307 -0.00409 -0.66152 3 O 0.45311 -0.00410 -0.66146 4 O -0.00003 -0.00155 0.01999 5 O -0.00029 -0.00439 0.50994 6 O 0.00864 0.03668 -0.07553 7 O -0.00904 0.03674 -0.07653 8 O -0.00434 -0.50625 0.23550 9 O -0.00043 -0.10903 0.20253 10 O -0.08938 -0.00452 0.07948 11 O 0.08743 -0.00530 0.07978 12 O -0.00031 0.34522 0.46067 13 O 0.11760 0.18726 0.01958 14 O -0.00004 0.00061 -0.30191 15 O 0.00018 0.00209 0.51634 16 O -0.45595 -0.00266 -0.64468 17 O 0.45599 -0.00266 -0.64462 18 O -0.00075 -0.02901 0.02021 19 O -0.00019 -0.14166 0.29763 20 O -0.05957 0.00068 -0.03505 21 O 0.05918 0.00072 -0.03595 22 O -0.00289 -0.01772 0.37948 23 O -0.00053 0.00609 0.05365 24 O 0.00595 0.15437 0.01855 25 O -0.00806 0.15509 0.01405 26 O -0.00368 -0.23832 0.08819 27 O 0.29614 0.10779 0.19723 28 O -0.28411 0.10780 0.20024 29 O -0.00008 -0.05289 -0.35085 30 O 0.00019 -0.00132 0.51847 31 O -0.44853 0.00707 -0.66256 32 O 0.44861 0.00708 -0.66250 33 O -0.00085 0.02843 0.01169 34 O 0.00013 -0.08826 0.52229 35 O 0.01090 -0.03385 -0.08519 36 O -0.01126 -0.03397 -0.08636 37 O -0.00169 -0.31352 -0.05629 38 O -0.00045 -0.00892 0.00554 39 O 0.01425 0.02716 -0.02413 40 O -0.01476 0.02706 -0.02240 41 O -0.26750 -0.30960 0.20739 42 O 0.26781 -0.30801 0.20878 43 O 0.00006 0.00091 1.47998 44 O 0.00006 -0.01199 1.41309 45 O 0.00006 0.01273 1.40867 46 Ru -0.00001 -0.00175 1.64729 47 Ru -0.00024 0.06805 -2.42554 48 Ru -0.00065 -0.02453 0.01939 49 Ru 0.00051 -0.00049 -0.35378 50 Ru 0.00016 0.02727 -0.15003 51 Ru 0.00006 -0.04243 0.04587 52 Ru -0.00173 -0.26096 -0.02259 53 Ru -0.00094 -0.21082 0.06715 54 Ru 0.00001 -0.00460 1.62550 55 Ru -0.00024 0.01067 -2.38156 56 Ru -0.00048 -0.12389 0.28496 57 Ru 0.00035 0.13499 -0.20576 58 Ru -0.00041 -0.09173 -0.42126 59 Ru -0.00053 0.01858 0.03173 60 Ru -0.00021 -0.21578 -0.58414 61 Ru -0.00001 0.00922 1.64313 62 Ru -0.00025 -0.08042 -2.42161 63 Ru -0.00065 0.11320 0.30883 64 Ru 0.00049 -0.04023 -0.26698 65 Ru -0.00068 0.12115 0.27736 66 Ru 0.00001 -0.03149 0.05687 67 O -0.01178 -0.07548 -0.33833 68 O -0.11874 0.18321 0.02018 69 Ti -0.00133 0.26602 0.12131 70 Ti -0.00173 0.08125 0.09863 71 Ti -0.00326 1.24862 -1.40592 72 O -0.00443 -0.00424 0.00753 73 O -0.00157 -0.01746 -0.14637 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197188 -0.005240 20.131761 ( 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 -0.000740 0.063462 23.375083 ( 0.0000, 0.0000, 0.0000) 9 O 3.197491 -0.001987 22.785600 ( 0.0000, 0.0000, 0.0000) 10 O 1.249843 1.546717 21.399580 ( 0.0000, 0.0000, 0.0000) 11 O 5.144178 1.546646 21.398716 ( 0.0000, 0.0000, 0.0000) 12 O -0.000169 -0.044018 25.960753 ( 0.0000, 0.0000, 0.0000) 13 O 4.419605 1.485598 24.774039 ( 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 3.197222 3.111519 20.167255 ( 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 -0.001364 3.073636 23.366612 ( 0.0000, 0.0000, 0.0000) 23 O 3.197480 3.096447 22.570458 ( 0.0000, 0.0000, 0.0000) 24 O 1.226579 4.663603 21.426046 ( 0.0000, 0.0000, 0.0000) 25 O 5.167721 4.663625 21.424960 ( 0.0000, 0.0000, 0.0000) 26 O -0.001705 3.051501 25.722464 ( 0.0000, 0.0000, 0.0000) 27 O 4.476130 4.703971 24.807246 ( 0.0000, 0.0000, 0.0000) 28 O 1.915792 4.703747 24.807038 ( 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 3.197217 6.217523 20.169663 ( 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 -0.001741 6.179716 23.462535 ( 0.0000, 0.0000, 0.0000) 38 O 3.197583 6.223793 22.556831 ( 0.0000, 0.0000, 0.0000) 39 O 1.234392 7.777676 21.438498 ( 0.0000, 0.0000, 0.0000) 40 O 5.160295 7.777802 21.437911 ( 0.0000, 0.0000, 0.0000) 41 O 4.515942 7.776127 24.740002 ( 0.0000, 0.0000, 0.0000) 42 O 1.876749 7.775149 24.738508 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000499 0.004780 21.420443 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197035 1.507841 21.464494 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196207 0.013993 25.026360 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000901 1.467999 24.718721 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000609 3.116741 21.424132 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197206 4.662647 21.438251 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001526 4.561398 24.621820 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000498 6.228242 21.456999 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197262 7.820851 21.473910 ( 0.0000, 0.0000, 0.0000) 67 O 3.190899 -0.069251 26.705727 ( 0.0000, 0.0000, 0.0000) 68 O 1.973867 1.487114 24.771480 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196939 6.246830 25.143073 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196579 3.125629 25.171778 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000582 7.877010 24.911553 ( 0.0000, 0.0000, 0.0000) 72 O 3.195016 3.044435 26.806786 ( 0.0000, 0.0000, 0.0000) 73 O 3.197491 6.319852 26.792865 ( 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 12:15:13 -2.04 +inf -535.132177 4 1 iter: 2 12:16:15 -2.08 -2.43 -553.187568 36 1 iter: 3 12:17:17 -2.37 -1.50 -534.939205 4 1 iter: 4 12:18:19 -2.95 -2.49 -534.821030 3 1 iter: 5 12:19:21 -3.82 -2.94 -534.803664 3 1 iter: 6 12:20:23 -4.18 -3.22 -534.801054 3 1 iter: 7 12:21:25 -4.41 -3.24 -534.791615 3 1 iter: 8 12:22:27 -4.54 -3.20 -534.798281 2 1 iter: 9 12:23:29 -4.56 -3.32 -534.792852 3 1 iter: 10 12:24:31 -4.47 -3.44 -534.798627 3 1 iter: 11 12:25:33 -4.79 -3.40 -534.795623 3 1 iter: 12 12:26:35 -5.11 -3.48 -534.797715 2 1 iter: 13 12:27:37 -5.20 -3.43 -534.790095 2 1 iter: 14 12:28:39 -5.10 -3.19 -534.795935 3 1 iter: 15 12:29:40 -5.40 -3.60 -534.794754 2 1 iter: 16 12:30:42 -5.74 -3.70 -534.794535 2 1 iter: 17 12:31:44 -6.02 -3.80 -534.793166 2 1 iter: 18 12:32:46 -6.08 -3.85 -534.793657 2 1 iter: 19 12:33:48 -5.68 -3.95 -534.790067 2 1 iter: 20 12:34:50 -5.97 -3.58 -534.792982 2 1 iter: 21 12:35:52 -6.58 -4.19 -534.792428 1 1 iter: 22 12:36:54 -6.49 -4.37 -534.792109 2 1 iter: 23 12:37:55 -6.37 -4.26 -534.791619 2 1 iter: 24 12:38:57 -6.71 -4.23 -534.792015 2 1 iter: 25 12:39:59 -6.98 -4.44 -534.791980 2 1 iter: 26 12:41:01 -6.85 -4.48 -534.792728 2 1 iter: 27 12:42:03 -7.59 -4.51 -534.792377 2 1 Converged after 27 iterations. Dipole moment: (-56.512124, -43.446619, -0.563185) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.256105 Potential: -593.004962 External: +0.000000 XC: -396.949833 Entropy (-ST): -1.638440 Local: +24.725533 -------------------------- Free energy: -535.611597 Extrapolated: -534.792377 Dipole-layer corrected work functions: 5.683611, 7.392267 eV Fermi level: -6.53794 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.63616 0.48504 0 335 -6.52300 0.30849 0 336 -6.50983 0.28679 0 337 -6.46817 0.22155 1 334 -6.62535 0.47040 1 335 -6.55502 0.36174 1 336 -6.52319 0.30880 1 337 -6.50071 0.27199 No gap Forces in eV/Ang: 0 O -0.00004 0.00873 -0.34509 1 O 0.00025 0.00731 0.48600 2 O -0.45288 -0.00407 -0.66127 3 O 0.45291 -0.00409 -0.66120 4 O -0.00006 0.00092 0.02878 5 O -0.00030 0.00057 0.49184 6 O 0.00796 0.03646 -0.07495 7 O -0.00836 0.03652 -0.07597 8 O -0.00513 -0.52498 0.23212 9 O 0.00024 -0.09847 0.17147 10 O -0.10721 0.00035 0.09336 11 O 0.10490 -0.00036 0.09328 12 O -0.00072 0.66105 0.61674 13 O 0.13780 0.16768 0.00874 14 O -0.00004 0.00128 -0.30410 15 O 0.00019 0.00363 0.51772 16 O -0.45566 -0.00272 -0.64429 17 O 0.45570 -0.00271 -0.64423 18 O -0.00090 -0.02570 0.02404 19 O -0.00016 -0.11627 0.28350 20 O -0.06004 0.00034 -0.03306 21 O 0.05963 0.00039 -0.03396 22 O -0.00249 -0.09058 0.42327 23 O -0.00064 0.00760 0.04446 24 O -0.00918 0.15716 0.02477 25 O 0.00679 0.15790 0.01978 26 O -0.00287 -0.28196 0.05390 27 O 0.32745 0.00691 0.13217 28 O -0.31048 0.00395 0.13228 29 O -0.00008 -0.04836 -0.34667 30 O 0.00020 -0.00177 0.52045 31 O -0.44869 0.00689 -0.66228 32 O 0.44877 0.00691 -0.66222 33 O -0.00103 0.02920 0.00644 34 O 0.00014 -0.08099 0.52709 35 O 0.01026 -0.03400 -0.08577 36 O -0.01062 -0.03412 -0.08696 37 O -0.00114 -0.40038 -0.21616 38 O -0.00048 -0.00924 -0.01514 39 O 0.01718 0.03440 -0.01490 40 O -0.01783 0.03420 -0.01402 41 O -0.45481 -0.29778 0.19243 42 O 0.44423 -0.30213 0.19128 43 O 0.00006 0.00093 1.48069 44 O 0.00006 -0.01134 1.41363 45 O 0.00006 0.01243 1.40959 46 Ru -0.00001 -0.00187 1.64600 47 Ru -0.00025 0.06865 -2.42452 48 Ru -0.00067 -0.02512 0.02033 49 Ru 0.00051 -0.00558 -0.35574 50 Ru -0.00006 0.03673 -0.16713 51 Ru -0.00005 -0.05558 0.05907 52 Ru -0.00116 -0.33525 -0.01318 53 Ru -0.00080 -0.24526 0.10221 54 Ru 0.00001 -0.00462 1.62525 55 Ru -0.00025 0.01014 -2.38152 56 Ru -0.00050 -0.12676 0.28454 57 Ru 0.00034 0.13563 -0.20557 58 Ru -0.00057 -0.16040 -0.45341 59 Ru -0.00063 0.01430 0.05105 60 Ru 0.00074 0.08768 -0.42556 61 Ru -0.00001 0.00913 1.64087 62 Ru -0.00026 -0.08081 -2.42080 63 Ru -0.00067 0.11487 0.30783 64 Ru 0.00050 -0.05109 -0.26409 65 Ru -0.00096 0.08838 0.29809 66 Ru -0.00011 -0.01740 0.06850 67 O -0.00796 -0.07374 -0.36323 68 O -0.13849 0.16045 0.00918 69 Ti -0.00102 0.30687 0.15850 70 Ti -0.00148 0.11758 0.11076 71 Ti -0.00384 1.15347 -1.75910 72 O -0.00452 -0.01228 0.02095 73 O -0.00125 -0.02002 -0.12306 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197188 -0.005336 20.131865 ( 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 -0.000802 0.054167 23.379955 ( 0.0000, 0.0000, 0.0000) 9 O 3.197481 -0.003914 22.789317 ( 0.0000, 0.0000, 0.0000) 10 O 1.249059 1.546248 21.400717 ( 0.0000, 0.0000, 0.0000) 11 O 5.144944 1.546168 21.399869 ( 0.0000, 0.0000, 0.0000) 12 O -0.000173 -0.048767 25.965384 ( 0.0000, 0.0000, 0.0000) 13 O 4.420090 1.488124 24.774654 ( 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 3.197207 3.110974 20.167695 ( 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 -0.001427 3.073053 23.366980 ( 0.0000, 0.0000, 0.0000) 23 O 3.197473 3.096555 22.571684 ( 0.0000, 0.0000, 0.0000) 24 O 1.226954 4.665806 21.426193 ( 0.0000, 0.0000, 0.0000) 25 O 5.167312 4.665835 21.425035 ( 0.0000, 0.0000, 0.0000) 26 O -0.001786 3.049904 25.725323 ( 0.0000, 0.0000, 0.0000) 27 O 4.479285 4.708299 24.812143 ( 0.0000, 0.0000, 0.0000) 28 O 1.912789 4.708059 24.811923 ( 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 3.197205 6.217928 20.170091 ( 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 -0.001790 6.178402 23.468496 ( 0.0000, 0.0000, 0.0000) 38 O 3.197573 6.223685 22.557674 ( 0.0000, 0.0000, 0.0000) 39 O 1.234696 7.778035 21.437995 ( 0.0000, 0.0000, 0.0000) 40 O 5.159989 7.778163 21.437459 ( 0.0000, 0.0000, 0.0000) 41 O 4.519972 7.768233 24.744726 ( 0.0000, 0.0000, 0.0000) 42 O 1.872627 7.767249 24.743261 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000496 0.004267 21.417350 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197032 1.507615 21.465194 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196186 0.016127 25.023450 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000926 1.468657 24.719885 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000617 3.118580 21.420755 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197197 4.662923 21.438101 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001549 4.550424 24.609731 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000503 6.230350 21.458838 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197265 7.820204 21.474345 ( 0.0000, 0.0000, 0.0000) 67 O 3.190688 -0.070678 26.703088 ( 0.0000, 0.0000, 0.0000) 68 O 1.973361 1.489596 24.772104 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196918 6.248564 25.142522 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196555 3.125687 25.172867 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000610 7.905834 24.883820 ( 0.0000, 0.0000, 0.0000) 72 O 3.194924 3.044613 26.806982 ( 0.0000, 0.0000, 0.0000) 73 O 3.197459 6.319687 26.791899 ( 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 12:44:16 -2.09 +inf -535.053254 4 1 iter: 2 12:45:18 -2.43 -2.62 -540.544207 4 1 iter: 3 12:46:20 -2.71 -1.70 -535.106144 4 1 iter: 4 12:47:22 -3.32 -2.46 -534.910261 3 1 iter: 5 12:48:24 -4.08 -2.99 -534.902381 3 1 iter: 6 12:49:26 -4.41 -3.24 -534.895730 3 1 iter: 7 12:50:28 -4.53 -3.34 -534.889958 3 1 iter: 8 12:51:30 -5.04 -3.17 -534.893539 3 1 iter: 9 12:52:31 -4.90 -3.44 -534.891910 3 1 iter: 10 12:53:33 -4.78 -3.37 -534.892344 3 1 iter: 11 12:54:35 -4.68 -3.44 -534.894134 3 1 iter: 12 12:55:37 -4.97 -3.58 -534.896541 2 1 iter: 13 12:56:39 -5.43 -3.44 -534.889393 2 1 iter: 14 12:57:41 -5.38 -3.50 -534.894664 2 1 iter: 15 12:58:43 -5.42 -3.61 -534.893243 3 1 iter: 16 12:59:44 -5.78 -3.65 -534.893609 3 1 iter: 17 13:00:46 -6.06 -3.78 -534.892486 2 1 iter: 18 13:01:48 -6.19 -3.97 -534.892375 2 1 iter: 19 13:02:50 -5.89 -4.02 -534.890603 2 1 iter: 20 13:03:52 -6.41 -4.08 -534.892130 2 1 iter: 21 13:04:53 -6.42 -4.15 -534.890953 2 1 iter: 22 13:05:55 -6.71 -4.31 -534.891251 2 1 iter: 23 13:06:57 -6.84 -4.33 -534.891083 2 1 iter: 24 13:07:59 -7.27 -4.54 -534.891244 2 1 iter: 25 13:09:00 -7.66 -4.69 -534.891223 2 1 Converged after 25 iterations. Dipole moment: (-56.481983, -42.197885, -0.578689) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.310743 Potential: -594.793533 External: +0.000000 XC: -397.316045 Entropy (-ST): -1.641446 Local: +24.728335 -------------------------- Free energy: -535.711946 Extrapolated: -534.891223 Dipole-layer corrected work functions: 5.683939, 7.439631 eV Fermi level: -6.56178 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.65965 0.48456 0 335 -6.54655 0.30799 0 336 -6.53349 0.28648 0 337 -6.49024 0.21893 1 334 -6.64646 0.46660 1 335 -6.57947 0.36273 1 336 -6.54800 0.31040 1 337 -6.52513 0.27291 No gap Forces in eV/Ang: 0 O -0.00004 0.01224 -0.34178 1 O 0.00026 0.00672 0.48696 2 O -0.45303 -0.00400 -0.66145 3 O 0.45307 -0.00402 -0.66138 4 O -0.00009 0.00340 0.03619 5 O -0.00030 0.00511 0.47497 6 O 0.00687 0.03630 -0.07459 7 O -0.00727 0.03634 -0.07562 8 O -0.00462 -0.54433 0.21501 9 O 0.00075 -0.09260 0.15540 10 O -0.12052 0.00275 0.10444 11 O 0.11904 0.00178 0.10486 12 O -0.00121 0.88540 0.76296 13 O 0.15247 0.14722 -0.00029 14 O -0.00004 0.00164 -0.30609 15 O 0.00019 0.00533 0.51923 16 O -0.45552 -0.00265 -0.64431 17 O 0.45557 -0.00264 -0.64425 18 O -0.00108 -0.02339 0.02792 19 O -0.00012 -0.09469 0.27088 20 O -0.06059 0.00007 -0.03150 21 O 0.06018 0.00012 -0.03241 22 O -0.00255 -0.15658 0.44030 23 O -0.00065 0.00932 0.03594 24 O -0.01900 0.15810 0.02819 25 O 0.01681 0.15895 0.02351 26 O -0.00238 -0.31426 0.02981 27 O 0.36124 -0.08162 0.08401 28 O -0.35008 -0.07903 0.08724 29 O -0.00008 -0.04352 -0.34347 30 O 0.00020 -0.00247 0.52244 31 O -0.44905 0.00659 -0.66239 32 O 0.44912 0.00661 -0.66234 33 O -0.00123 0.03045 0.00258 34 O 0.00016 -0.06931 0.53187 35 O 0.00954 -0.03424 -0.08638 36 O -0.00991 -0.03435 -0.08760 37 O -0.00065 -0.45853 -0.33742 38 O -0.00051 -0.00868 -0.03445 39 O 0.01796 0.04003 -0.00768 40 O -0.01882 0.03980 -0.00756 41 O -0.58758 -0.31904 0.19060 42 O 0.57761 -0.32927 0.18327 43 O 0.00007 0.00089 1.47966 44 O 0.00006 -0.01045 1.41244 45 O 0.00006 0.01192 1.40867 46 Ru -0.00001 -0.00194 1.64440 47 Ru -0.00025 0.06951 -2.42604 48 Ru -0.00068 -0.02555 0.02092 49 Ru 0.00052 -0.00761 -0.35793 50 Ru -0.00023 0.04570 -0.19242 51 Ru -0.00015 -0.06379 0.06779 52 Ru -0.00079 -0.41480 0.00811 53 Ru -0.00064 -0.26910 0.14084 54 Ru 0.00002 -0.00424 1.62483 55 Ru -0.00025 0.00963 -2.38429 56 Ru -0.00053 -0.12914 0.28403 57 Ru 0.00033 0.13607 -0.20839 58 Ru -0.00070 -0.21927 -0.46583 59 Ru -0.00072 0.00946 0.06508 60 Ru 0.00259 0.39564 -0.23232 61 Ru -0.00001 0.00857 1.63866 62 Ru -0.00026 -0.08141 -2.42253 63 Ru -0.00069 0.11629 0.30650 64 Ru 0.00051 -0.06403 -0.26221 65 Ru -0.00117 0.05119 0.30481 66 Ru -0.00024 -0.00538 0.07659 67 O -0.00457 -0.07324 -0.38326 68 O -0.15230 0.13578 -0.00023 69 Ti -0.00092 0.34469 0.19991 70 Ti -0.00120 0.15147 0.12354 71 Ti -0.00519 0.97659 -1.86061 72 O -0.00478 -0.01944 0.03124 73 O -0.00097 -0.02367 -0.09941 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197187 -0.005415 20.132024 ( 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 -0.000855 0.044427 23.384788 ( 0.0000, 0.0000, 0.0000) 9 O 3.197474 -0.005882 22.793106 ( 0.0000, 0.0000, 0.0000) 10 O 1.248165 1.545768 21.401969 ( 0.0000, 0.0000, 0.0000) 11 O 5.145834 1.545675 21.401145 ( 0.0000, 0.0000, 0.0000) 12 O -0.000180 -0.052444 25.971209 ( 0.0000, 0.0000, 0.0000) 13 O 4.420686 1.490587 24.775225 ( 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 3.197190 3.110422 20.168180 ( 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 -0.001495 3.071974 23.367341 ( 0.0000, 0.0000, 0.0000) 23 O 3.197466 3.096682 22.572893 ( 0.0000, 0.0000, 0.0000) 24 O 1.227297 4.668089 21.426357 ( 0.0000, 0.0000, 0.0000) 25 O 5.166938 4.668126 21.425131 ( 0.0000, 0.0000, 0.0000) 26 O -0.001868 3.048074 25.728142 ( 0.0000, 0.0000, 0.0000) 27 O 4.482793 4.712137 24.816922 ( 0.0000, 0.0000, 0.0000) 28 O 1.909341 4.711973 24.816748 ( 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 3.197190 6.218359 20.170511 ( 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 -0.001837 6.176778 23.473898 ( 0.0000, 0.0000, 0.0000) 38 O 3.197563 6.223581 22.558402 ( 0.0000, 0.0000, 0.0000) 39 O 1.235004 7.778441 21.437518 ( 0.0000, 0.0000, 0.0000) 40 O 5.159677 7.778572 21.437029 ( 0.0000, 0.0000, 0.0000) 41 O 4.523380 7.759742 24.749699 ( 0.0000, 0.0000, 0.0000) 42 O 1.869172 7.758696 24.748192 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000493 0.003805 21.413915 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197028 1.507342 21.465966 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196167 0.017627 25.020707 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000950 1.469164 24.721434 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000627 3.120069 21.417267 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197186 4.663170 21.438030 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001554 4.541490 24.598926 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000510 6.232220 21.460737 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197268 7.819614 21.474844 ( 0.0000, 0.0000, 0.0000) 67 O 3.190494 -0.072151 26.700182 ( 0.0000, 0.0000, 0.0000) 68 O 1.972753 1.491975 24.772680 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196897 6.250651 25.142329 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196532 3.126007 25.174101 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000655 7.934010 24.855427 ( 0.0000, 0.0000, 0.0000) 72 O 3.194826 3.044746 26.807245 ( 0.0000, 0.0000, 0.0000) 73 O 3.197427 6.319476 26.791057 ( 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 13:11:14 -2.08 +inf -535.321363 4 1 iter: 2 13:12:17 -2.03 -2.41 -556.768239 35 1 iter: 3 13:13:24 -2.33 -1.47 -535.090184 4 1 iter: 4 13:14:26 -2.90 -2.57 -535.001349 3 1 iter: 5 13:15:29 -3.74 -3.03 -534.990675 3 1 iter: 6 13:16:30 -4.16 -3.17 -534.987238 2 1 iter: 7 13:17:32 -4.42 -3.30 -534.981285 3 1 iter: 8 13:18:34 -4.65 -3.24 -534.988081 2 1 iter: 9 13:19:36 -4.75 -3.28 -534.982282 3 1 iter: 10 13:20:38 -4.55 -3.49 -534.985120 3 1 iter: 11 13:21:40 -4.91 -3.47 -534.982749 3 1 iter: 12 13:22:42 -5.09 -3.64 -534.988981 3 1 iter: 13 13:23:44 -5.42 -3.34 -534.982536 2 1 iter: 14 13:24:45 -5.70 -3.84 -534.984112 2 1 iter: 15 13:25:47 -5.60 -3.72 -534.985010 2 1 iter: 16 13:26:49 -5.83 -3.61 -534.983353 2 1 iter: 17 13:27:50 -6.06 -3.93 -534.982725 3 1 iter: 18 13:28:52 -6.34 -3.88 -534.983287 2 1 iter: 19 13:29:54 -6.06 -3.94 -534.981397 2 1 iter: 20 13:30:56 -6.23 -4.07 -534.981543 2 1 iter: 21 13:31:58 -6.55 -4.15 -534.982134 2 1 iter: 22 13:33:00 -6.65 -4.49 -534.981504 2 1 iter: 23 13:34:01 -6.61 -4.19 -534.981745 2 1 iter: 24 13:35:03 -6.92 -4.54 -534.981841 2 1 iter: 25 13:36:05 -7.10 -4.40 -534.981861 2 1 iter: 26 13:37:07 -7.48 -4.73 -534.981864 2 1 Converged after 26 iterations. Dipole moment: (-56.449867, -40.924796, -0.595333) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.085221 Potential: -596.345647 External: +0.000000 XC: -397.622542 Entropy (-ST): -1.646483 Local: +24.724344 -------------------------- Free energy: -535.805106 Extrapolated: -534.981864 Dipole-layer corrected work functions: 5.684114, 7.490302 eV Fermi level: -6.58721 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.68488 0.48431 0 335 -6.57143 0.30709 0 336 -6.55870 0.28615 0 337 -6.51420 0.21679 1 334 -6.66848 0.46179 1 335 -6.60552 0.36376 1 336 -6.57435 0.31194 1 337 -6.55094 0.27353 No gap Forces in eV/Ang: 0 O -0.00005 0.01526 -0.33914 1 O 0.00026 0.00633 0.48758 2 O -0.45286 -0.00424 -0.66147 3 O 0.45289 -0.00425 -0.66141 4 O -0.00011 0.00545 0.04192 5 O -0.00031 0.00997 0.44776 6 O 0.00566 0.03605 -0.07369 7 O -0.00607 0.03608 -0.07475 8 O -0.00357 -0.47377 0.09564 9 O 0.00085 -0.08208 0.13242 10 O -0.12718 0.00726 0.10639 11 O 0.12620 0.00556 0.10664 12 O -0.00111 1.07733 0.85409 13 O 0.16052 0.11025 -0.00982 14 O -0.00005 0.00176 -0.30821 15 O 0.00020 0.00639 0.52079 16 O -0.45513 -0.00268 -0.64414 17 O 0.45518 -0.00268 -0.64407 18 O -0.00124 -0.01864 0.02895 19 O -0.00009 -0.07839 0.24936 20 O -0.06115 -0.00018 -0.02957 21 O 0.06073 -0.00013 -0.03048 22 O -0.00282 -0.23464 0.40995 23 O -0.00066 0.00996 0.02284 24 O -0.02904 0.14928 0.02885 25 O 0.02760 0.15044 0.02496 26 O -0.00234 -0.32043 0.00646 27 O 0.38755 -0.16005 0.03347 28 O -0.38345 -0.15685 0.03454 29 O -0.00008 -0.03895 -0.34057 30 O 0.00021 -0.00285 0.52424 31 O -0.44907 0.00675 -0.66230 32 O 0.44915 0.00677 -0.66225 33 O -0.00139 0.02962 -0.00387 34 O 0.00017 -0.05528 0.53914 35 O 0.00891 -0.03431 -0.08628 36 O -0.00928 -0.03441 -0.08753 37 O -0.00090 -0.48079 -0.44439 38 O -0.00048 -0.00765 -0.05494 39 O 0.01629 0.04534 0.00120 40 O -0.01735 0.04506 0.00054 41 O -0.68922 -0.27010 0.16641 42 O 0.68457 -0.27909 0.16001 43 O 0.00007 0.00108 1.47934 44 O 0.00006 -0.01035 1.41213 45 O 0.00006 0.01197 1.40870 46 Ru -0.00001 -0.00166 1.64275 47 Ru -0.00025 0.07002 -2.42712 48 Ru -0.00070 -0.02561 0.02208 49 Ru 0.00052 -0.00858 -0.36024 50 Ru -0.00028 0.05120 -0.22649 51 Ru -0.00015 -0.07079 0.07744 52 Ru -0.00045 -0.49027 0.01062 53 Ru -0.00046 -0.27759 0.20791 54 Ru 0.00002 -0.00441 1.62430 55 Ru -0.00026 0.00886 -2.38560 56 Ru -0.00056 -0.13195 0.28422 57 Ru 0.00033 0.13718 -0.21186 58 Ru -0.00078 -0.25875 -0.46333 59 Ru -0.00078 0.00566 0.07715 60 Ru 0.00279 0.62069 -0.04234 61 Ru -0.00000 0.00835 1.63621 62 Ru -0.00026 -0.08137 -2.42353 63 Ru -0.00071 0.11795 0.30561 64 Ru 0.00053 -0.07874 -0.25964 65 Ru -0.00134 0.01963 0.31120 66 Ru -0.00039 0.00581 0.08419 67 O -0.00065 -0.06876 -0.37822 68 O -0.15990 0.09645 -0.00979 69 Ti -0.00052 0.36645 0.23358 70 Ti -0.00094 0.18394 0.13100 71 Ti -0.00472 0.88029 -1.83324 72 O -0.00488 -0.02533 0.04450 73 O -0.00058 -0.02689 -0.05898 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197186 -0.005479 20.132238 ( 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 -0.000895 0.035334 23.388198 ( 0.0000, 0.0000, 0.0000) 9 O 3.197465 -0.007835 22.796864 ( 0.0000, 0.0000, 0.0000) 10 O 1.247186 1.545320 21.403255 ( 0.0000, 0.0000, 0.0000) 11 O 5.146815 1.545204 21.402454 ( 0.0000, 0.0000, 0.0000) 12 O -0.000185 -0.054649 25.977935 ( 0.0000, 0.0000, 0.0000) 13 O 4.421389 1.492772 24.775727 ( 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 3.197170 3.109897 20.168680 ( 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 -0.001572 3.070097 23.367316 ( 0.0000, 0.0000, 0.0000) 23 O 3.197460 3.096817 22.574009 ( 0.0000, 0.0000, 0.0000) 24 O 1.227574 4.670362 21.426518 ( 0.0000, 0.0000, 0.0000) 25 O 5.166639 4.670411 21.425233 ( 0.0000, 0.0000, 0.0000) 26 O -0.001956 3.046190 25.730868 ( 0.0000, 0.0000, 0.0000) 27 O 4.486720 4.715425 24.821450 ( 0.0000, 0.0000, 0.0000) 28 O 1.905371 4.715356 24.821305 ( 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 3.197174 6.218798 20.170876 ( 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 -0.001892 6.175028 23.478519 ( 0.0000, 0.0000, 0.0000) 38 O 3.197554 6.223483 22.558948 ( 0.0000, 0.0000, 0.0000) 39 O 1.235289 7.778911 21.437103 ( 0.0000, 0.0000, 0.0000) 40 O 5.159386 7.779044 21.436656 ( 0.0000, 0.0000, 0.0000) 41 O 4.526050 7.751607 24.754602 ( 0.0000, 0.0000, 0.0000) 42 O 1.866555 7.750537 24.753074 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000490 0.003386 21.409955 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197024 1.506999 21.466856 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196149 0.018250 25.017926 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000973 1.469559 24.723836 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000637 3.121270 21.413654 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197174 4.663399 21.438064 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001561 4.534102 24.589566 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000518 6.233895 21.462836 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197268 7.819090 21.475442 ( 0.0000, 0.0000, 0.0000) 67 O 3.190327 -0.073630 26.697184 ( 0.0000, 0.0000, 0.0000) 68 O 1.972041 1.494053 24.773189 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196878 6.253053 25.142524 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196510 3.126675 25.175463 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000693 7.962542 24.827393 ( 0.0000, 0.0000, 0.0000) 72 O 3.194723 3.044831 26.807641 ( 0.0000, 0.0000, 0.0000) 73 O 3.197399 6.319216 26.790560 ( 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 13:39:18 -2.09 +inf -535.492314 4 1 iter: 2 13:40:21 -1.91 -2.33 -564.888067 36 1 iter: 3 13:41:23 -2.21 -1.43 -535.235071 4 1 iter: 4 13:42:24 -2.77 -2.51 -535.076995 3 1 iter: 5 13:43:26 -3.54 -3.04 -535.072108 3 1 iter: 6 13:44:28 -3.93 -3.13 -535.070190 3 1 iter: 7 13:45:30 -4.38 -3.32 -535.065325 3 1 iter: 8 13:46:32 -4.50 -3.22 -535.067182 2 1 iter: 9 13:47:34 -4.62 -3.42 -535.064851 2 1 iter: 10 13:48:36 -4.66 -3.65 -535.065696 2 1 iter: 11 13:49:38 -5.16 -3.77 -535.065924 3 1 iter: 12 13:50:41 -5.22 -3.61 -535.068879 3 1 iter: 13 13:51:43 -5.40 -3.54 -535.063364 3 1 iter: 14 13:52:44 -5.53 -3.40 -535.065975 2 1 iter: 15 13:53:46 -5.75 -3.96 -535.066687 2 1 iter: 16 13:54:48 -6.15 -3.84 -535.065592 2 1 iter: 17 13:55:50 -6.20 -4.20 -535.065920 2 1 iter: 18 13:56:52 -6.51 -3.97 -535.065708 2 1 iter: 19 13:57:54 -6.15 -4.23 -535.064736 2 1 iter: 20 13:58:56 -6.69 -4.28 -535.064958 2 1 iter: 21 13:59:58 -6.92 -4.41 -535.065496 2 1 iter: 22 14:01:00 -6.89 -4.49 -535.064862 2 1 iter: 23 14:02:02 -7.42 -4.40 -535.065031 2 1 Converged after 23 iterations. Dipole moment: (-56.417187, -39.726477, -0.611694) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.520376 Potential: -597.609511 External: +0.000000 XC: -397.877712 Entropy (-ST): -1.652383 Local: +24.728007 -------------------------- Free energy: -535.891223 Extrapolated: -535.065031 Dipole-layer corrected work functions: 5.684139, 7.539965 eV Fermi level: -6.61205 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.70966 0.48421 0 335 -6.59562 0.30600 0 336 -6.58324 0.28564 0 337 -6.53788 0.21509 1 334 -6.68968 0.45659 1 335 -6.63101 0.36484 1 336 -6.60006 0.31336 1 337 -6.57627 0.27432 No gap Forces in eV/Ang: 0 O -0.00005 0.01791 -0.33646 1 O 0.00026 0.00601 0.48806 2 O -0.45272 -0.00468 -0.66143 3 O 0.45275 -0.00470 -0.66136 4 O -0.00013 0.00688 0.04775 5 O -0.00031 0.01388 0.41543 6 O 0.00438 0.03570 -0.07286 7 O -0.00479 0.03571 -0.07394 8 O 0.00055 -0.32609 -0.02521 9 O 0.00059 -0.07732 0.12970 10 O -0.12777 0.01140 0.10448 11 O 0.12668 0.00878 0.10430 12 O -0.00078 1.21006 0.88508 13 O 0.16124 0.07058 -0.01587 14 O -0.00005 0.00163 -0.30956 15 O 0.00021 0.00696 0.52253 16 O -0.45479 -0.00273 -0.64397 17 O 0.45484 -0.00272 -0.64390 18 O -0.00138 -0.01431 0.03097 19 O -0.00005 -0.06565 0.22699 20 O -0.06184 -0.00045 -0.02773 21 O 0.06139 -0.00039 -0.02866 22 O -0.00335 -0.28826 0.37498 23 O -0.00061 0.01134 0.01094 24 O -0.03681 0.13380 0.02836 25 O 0.03581 0.13492 0.02515 26 O -0.00203 -0.30909 -0.00453 27 O 0.39676 -0.21807 -0.00859 28 O -0.39928 -0.21662 -0.00813 29 O -0.00008 -0.03454 -0.33747 30 O 0.00022 -0.00290 0.52604 31 O -0.44911 0.00718 -0.66213 32 O 0.44918 0.00720 -0.66208 33 O -0.00150 0.02841 -0.00831 34 O 0.00019 -0.03984 0.54647 35 O 0.00830 -0.03419 -0.08617 36 O -0.00868 -0.03428 -0.08746 37 O 0.00019 -0.48070 -0.54173 38 O -0.00046 -0.00619 -0.06993 39 O 0.01461 0.04809 0.00834 40 O -0.01587 0.04772 0.00691 41 O -0.75324 -0.21319 0.15136 42 O 0.75362 -0.21677 0.14311 43 O 0.00007 0.00139 1.47980 44 O 0.00006 -0.01091 1.41281 45 O 0.00007 0.01252 1.40979 46 Ru -0.00001 -0.00122 1.64174 47 Ru -0.00025 0.07023 -2.42752 48 Ru -0.00071 -0.02553 0.02403 49 Ru 0.00053 -0.00767 -0.36350 50 Ru -0.00025 0.06218 -0.25594 51 Ru -0.00011 -0.07737 0.08797 52 Ru 0.00011 -0.55646 0.01350 53 Ru -0.00021 -0.26174 0.25090 54 Ru 0.00002 -0.00500 1.62435 55 Ru -0.00027 0.00797 -2.38538 56 Ru -0.00060 -0.13473 0.28575 57 Ru 0.00032 0.13944 -0.21555 58 Ru -0.00075 -0.28999 -0.43940 59 Ru -0.00077 0.00057 0.08706 60 Ru 0.00227 0.79823 0.12226 61 Ru -0.00000 0.00843 1.63442 62 Ru -0.00027 -0.08086 -2.42361 63 Ru -0.00074 0.11965 0.30589 64 Ru 0.00054 -0.09439 -0.25718 65 Ru -0.00145 -0.01245 0.31337 66 Ru -0.00053 0.02000 0.09148 67 O 0.00268 -0.06139 -0.36710 68 O -0.16069 0.05671 -0.01582 69 Ti -0.00010 0.37380 0.25936 70 Ti -0.00066 0.20790 0.13279 71 Ti -0.00364 0.62087 -1.77678 72 O -0.00514 -0.02983 0.05686 73 O -0.00027 -0.03038 -0.01463 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197185 -0.005532 20.132551 ( 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 -0.000876 0.027640 23.390139 ( 0.0000, 0.0000, 0.0000) 9 O 3.197448 -0.009958 22.801074 ( 0.0000, 0.0000, 0.0000) 10 O 1.246095 1.544901 21.404621 ( 0.0000, 0.0000, 0.0000) 11 O 5.147907 1.544745 21.403839 ( 0.0000, 0.0000, 0.0000) 12 O -0.000184 -0.055372 25.985478 ( 0.0000, 0.0000, 0.0000) 13 O 4.422235 1.494737 24.776208 ( 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 3.197146 3.109372 20.169243 ( 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 -0.001666 3.067523 23.367125 ( 0.0000, 0.0000, 0.0000) 23 O 3.197453 3.096982 22.575080 ( 0.0000, 0.0000, 0.0000) 24 O 1.227798 4.672677 21.426683 ( 0.0000, 0.0000, 0.0000) 25 O 5.166399 4.672739 21.425344 ( 0.0000, 0.0000, 0.0000) 26 O -0.002050 3.044236 25.733736 ( 0.0000, 0.0000, 0.0000) 27 O 4.491215 4.718364 24.825945 ( 0.0000, 0.0000, 0.0000) 28 O 1.900731 4.718380 24.825834 ( 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 3.197155 6.219270 20.171216 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001937 6.173087 23.482166 ( 0.0000, 0.0000, 0.0000) 38 O 3.197543 6.223393 22.559347 ( 0.0000, 0.0000, 0.0000) 39 O 1.235566 7.779454 21.436723 ( 0.0000, 0.0000, 0.0000) 40 O 5.159099 7.779588 21.436312 ( 0.0000, 0.0000, 0.0000) 41 O 4.528001 7.743652 24.759781 ( 0.0000, 0.0000, 0.0000) 42 O 1.864764 7.742658 24.758211 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000486 0.003136 21.405248 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197022 1.506523 21.467964 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196136 0.017663 25.015076 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000995 1.469988 24.727001 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000647 3.122101 21.409807 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197162 4.663598 21.438242 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001579 4.528008 24.581193 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000528 6.235396 21.465377 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197267 7.818681 21.476221 ( 0.0000, 0.0000, 0.0000) 67 O 3.190180 -0.075148 26.693830 ( 0.0000, 0.0000, 0.0000) 68 O 1.971182 1.495912 24.773679 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196863 6.255907 25.143214 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196489 3.127749 25.177003 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000719 7.990095 24.798396 ( 0.0000, 0.0000, 0.0000) 72 O 3.194607 3.044867 26.808207 ( 0.0000, 0.0000, 0.0000) 73 O 3.197371 6.318871 26.790440 ( 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 14:04:13 -2.09 +inf -535.572341 4 1 iter: 2 14:05:15 -1.89 -2.33 -565.806954 32 1 iter: 3 14:06:17 -2.19 -1.42 -535.379274 4 1 iter: 4 14:07:19 -2.73 -2.47 -535.152061 4 1 iter: 5 14:08:21 -3.48 -3.01 -535.148036 3 1 iter: 6 14:09:23 -3.85 -3.11 -535.146206 3 1 iter: 7 14:10:24 -4.41 -3.30 -535.141328 3 1 iter: 8 14:11:26 -4.56 -3.22 -535.140589 3 1 iter: 9 14:12:28 -4.62 -3.48 -535.139203 2 1 iter: 10 14:13:30 -4.74 -3.51 -535.142887 2 1 iter: 11 14:14:31 -5.09 -3.51 -535.139989 3 1 iter: 12 14:15:33 -5.30 -3.79 -535.140460 3 1 iter: 13 14:16:35 -5.59 -3.88 -535.140883 2 1 iter: 14 14:17:37 -6.08 -3.98 -535.139967 2 1 iter: 15 14:18:39 -6.51 -4.17 -535.140377 2 1 iter: 16 14:19:41 -6.57 -4.23 -535.140478 2 1 iter: 17 14:20:43 -6.29 -4.20 -535.139667 2 1 iter: 18 14:21:44 -6.53 -4.20 -535.139819 2 1 iter: 19 14:22:46 -6.80 -4.29 -535.139922 2 1 iter: 20 14:23:47 -7.18 -4.51 -535.139978 2 1 iter: 21 14:24:49 -7.37 -4.62 -535.139865 2 1 iter: 22 14:25:50 -7.52 -4.52 -535.140130 2 1 Converged after 22 iterations. Dipole moment: (-56.387558, -38.640621, -0.628173) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.722059 Potential: -598.680534 External: +0.000000 XC: -398.085977 Entropy (-ST): -1.658439 Local: +24.733541 -------------------------- Free energy: -535.969349 Extrapolated: -535.140130 Dipole-layer corrected work functions: 5.683786, 7.589610 eV Fermi level: -6.63670 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.73458 0.48458 0 335 -6.61946 0.30467 0 336 -6.60772 0.28538 0 337 -6.56500 0.21871 1 334 -6.71052 0.45108 1 335 -6.65655 0.36630 1 336 -6.62562 0.31490 1 337 -6.60196 0.27602 No gap Forces in eV/Ang: 0 O -0.00005 0.02030 -0.33378 1 O 0.00027 0.00526 0.48930 2 O -0.45217 -0.00495 -0.66126 3 O 0.45221 -0.00496 -0.66119 4 O -0.00017 0.00833 0.05221 5 O -0.00033 0.01689 0.38028 6 O 0.00311 0.03540 -0.07163 7 O -0.00352 0.03540 -0.07274 8 O 0.00073 -0.16274 -0.15762 9 O 0.00016 -0.07029 0.12998 10 O -0.12155 0.01613 0.09811 11 O 0.12007 0.01314 0.09721 12 O -0.00059 1.26732 0.83293 13 O 0.15402 0.03012 -0.01942 14 O -0.00005 0.00115 -0.31035 15 O 0.00023 0.00836 0.52490 16 O -0.45408 -0.00254 -0.64355 17 O 0.45413 -0.00253 -0.64348 18 O -0.00158 -0.01095 0.03356 19 O -0.00002 -0.05589 0.20514 20 O -0.06253 -0.00055 -0.02569 21 O 0.06207 -0.00049 -0.02664 22 O -0.00358 -0.31206 0.34064 23 O -0.00050 0.01111 0.00039 24 O -0.04345 0.11134 0.02799 25 O 0.04243 0.11148 0.02521 26 O -0.00002 -0.28584 -0.00695 27 O 0.40379 -0.25687 -0.03231 28 O -0.41145 -0.25689 -0.03173 29 O -0.00008 -0.03032 -0.33401 30 O 0.00023 -0.00335 0.52795 31 O -0.44877 0.00722 -0.66175 32 O 0.44885 0.00724 -0.66169 33 O -0.00160 0.02676 -0.01129 34 O 0.00020 -0.02394 0.55165 35 O 0.00784 -0.03421 -0.08568 36 O -0.00822 -0.03429 -0.08699 37 O -0.00046 -0.45424 -0.62042 38 O -0.00046 -0.00375 -0.08072 39 O 0.01211 0.04924 0.01514 40 O -0.01364 0.04893 0.01289 41 O -0.78010 -0.14647 0.13188 42 O 0.78523 -0.14794 0.12703 43 O 0.00008 0.00100 1.48130 44 O 0.00006 -0.01031 1.41447 45 O 0.00007 0.01258 1.41158 46 Ru -0.00001 -0.00129 1.63960 47 Ru -0.00026 0.07070 -2.42453 48 Ru -0.00073 -0.02554 0.02733 49 Ru 0.00053 -0.00387 -0.36848 50 Ru -0.00011 0.07188 -0.28505 51 Ru -0.00011 -0.08078 0.09929 52 Ru 0.00045 -0.59545 0.01485 53 Ru 0.00012 -0.23413 0.30723 54 Ru 0.00002 -0.00456 1.62327 55 Ru -0.00027 0.00763 -2.38361 56 Ru -0.00066 -0.13730 0.28875 57 Ru 0.00032 0.14467 -0.21902 58 Ru -0.00072 -0.30960 -0.40075 59 Ru -0.00073 -0.00362 0.09374 60 Ru 0.00152 0.92134 0.27538 61 Ru -0.00000 0.00803 1.63144 62 Ru -0.00027 -0.08113 -2.42140 63 Ru -0.00078 0.12135 0.30699 64 Ru 0.00057 -0.11373 -0.25486 65 Ru -0.00149 -0.04384 0.30058 66 Ru -0.00072 0.03278 0.09597 67 O 0.00438 -0.05326 -0.34686 68 O -0.15388 0.01780 -0.01981 69 Ti -0.00007 0.36439 0.28279 70 Ti -0.00034 0.21757 0.13407 71 Ti -0.00210 0.36548 -1.66648 72 O -0.00567 -0.03212 0.06810 73 O -0.00012 -0.03197 0.03512 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197183 -0.005568 20.132981 ( 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 -0.000854 0.021663 23.390204 ( 0.0000, 0.0000, 0.0000) 9 O 3.197422 -0.012245 22.805838 ( 0.0000, 0.0000, 0.0000) 10 O 1.244921 1.544538 21.406054 ( 0.0000, 0.0000, 0.0000) 11 O 5.149074 1.544330 21.405282 ( 0.0000, 0.0000, 0.0000) 12 O -0.000179 -0.054772 25.993120 ( 0.0000, 0.0000, 0.0000) 13 O 4.423198 1.496436 24.776685 ( 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 3.197118 3.108833 20.169900 ( 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 -0.001773 3.064456 23.366972 ( 0.0000, 0.0000, 0.0000) 23 O 3.197447 3.097159 22.576106 ( 0.0000, 0.0000, 0.0000) 24 O 1.227945 4.674970 21.426870 ( 0.0000, 0.0000, 0.0000) 25 O 5.166232 4.675031 21.425476 ( 0.0000, 0.0000, 0.0000) 26 O -0.002123 3.042226 25.736843 ( 0.0000, 0.0000, 0.0000) 27 O 4.496497 4.720999 24.830592 ( 0.0000, 0.0000, 0.0000) 28 O 1.895211 4.721090 24.830534 ( 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 3.197132 6.219782 20.171538 ( 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 -0.001997 6.171061 23.484590 ( 0.0000, 0.0000, 0.0000) 38 O 3.197532 6.223324 22.559592 ( 0.0000, 0.0000, 0.0000) 39 O 1.235827 7.780078 21.436392 ( 0.0000, 0.0000, 0.0000) 40 O 5.158823 7.780215 21.436009 ( 0.0000, 0.0000, 0.0000) 41 O 4.529205 7.736031 24.765208 ( 0.0000, 0.0000, 0.0000) 42 O 1.863830 7.735166 24.763646 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000479 0.003095 21.399610 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197019 1.505906 21.469372 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196124 0.015841 25.012149 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001014 1.470500 24.731359 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000658 3.122496 21.405734 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197149 4.663770 21.438583 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001613 4.523217 24.574037 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000541 6.236659 21.468310 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197263 7.818404 21.477204 ( 0.0000, 0.0000, 0.0000) 67 O 3.190032 -0.076713 26.690075 ( 0.0000, 0.0000, 0.0000) 68 O 1.970197 1.497519 24.774160 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196845 6.259184 25.144562 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196470 3.129170 25.178792 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000725 8.016524 24.768371 ( 0.0000, 0.0000, 0.0000) 72 O 3.194469 3.044861 26.808983 ( 0.0000, 0.0000, 0.0000) 73 O 3.197342 6.318450 26.790861 ( 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 14:28:02 -2.10 +inf -535.246825 4 1 iter: 2 14:29:04 -2.87 -2.90 -535.374362 4 1 iter: 3 14:30:06 -3.26 -2.48 -535.593016 3 1 iter: 4 14:31:09 -3.61 -2.32 -535.218776 3 1 iter: 5 14:32:11 -4.22 -2.88 -535.208685 3 1 iter: 6 14:33:12 -4.53 -3.16 -535.205466 2 1 iter: 7 14:34:14 -4.76 -3.27 -535.205148 2 1 iter: 8 14:35:16 -4.81 -3.44 -535.204401 2 1 iter: 9 14:36:18 -4.72 -3.46 -535.211351 3 1 iter: 10 14:37:20 -5.15 -3.34 -535.205220 2 1 iter: 11 14:38:22 -5.33 -3.77 -535.207653 3 1 iter: 12 14:39:24 -5.55 -3.52 -535.205732 3 1 iter: 13 14:40:26 -5.92 -3.95 -535.206258 2 1 iter: 14 14:41:28 -6.12 -3.85 -535.205266 2 1 iter: 15 14:42:30 -6.62 -4.21 -535.205823 2 1 iter: 16 14:43:31 -6.52 -4.04 -535.205280 2 1 iter: 17 14:44:33 -6.45 -4.32 -535.205395 2 1 iter: 18 14:45:36 -6.53 -4.26 -535.205040 2 1 iter: 19 14:46:39 -6.81 -4.19 -535.205421 2 1 iter: 20 14:47:41 -6.89 -4.45 -535.204963 2 1 iter: 21 14:48:43 -7.11 -4.37 -535.205203 2 1 iter: 22 14:49:44 -7.33 -4.75 -535.205060 2 1 iter: 23 14:50:46 -7.50 -4.62 -535.205050 2 1 Converged after 23 iterations. Dipole moment: (-56.358414, -37.692161, -0.642423) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.850106 Potential: -599.689288 External: +0.000000 XC: -398.270075 Entropy (-ST): -1.665369 Local: +24.736892 -------------------------- Free energy: -536.037734 Extrapolated: -535.205050 Dipole-layer corrected work functions: 5.684223, 7.633278 eV Fermi level: -6.65875 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.75621 0.48402 0 335 -6.64067 0.30328 0 336 -6.62909 0.28426 0 337 -6.59352 0.22832 1 334 -6.72915 0.44606 1 335 -6.67914 0.36720 1 336 -6.64853 0.31631 1 337 -6.62661 0.28022 No gap Forces in eV/Ang: 0 O -0.00005 0.02214 -0.33272 1 O 0.00027 0.00515 0.49071 2 O -0.45281 -0.00554 -0.66130 3 O 0.45284 -0.00556 -0.66123 4 O -0.00024 0.00948 0.05721 5 O -0.00033 0.01819 0.33242 6 O 0.00169 0.03507 -0.07096 7 O -0.00211 0.03506 -0.07211 8 O 0.00030 0.03560 -0.34199 9 O -0.00023 -0.05807 0.11117 10 O -0.10681 0.02084 0.08646 11 O 0.10623 0.01798 0.08636 12 O -0.00033 1.24174 0.70202 13 O 0.13566 -0.01177 -0.02110 14 O -0.00005 0.00061 -0.31183 15 O 0.00024 0.00860 0.52775 16 O -0.45467 -0.00275 -0.64346 17 O 0.45471 -0.00274 -0.64338 18 O -0.00183 -0.00845 0.03726 19 O 0.00002 -0.04942 0.17975 20 O -0.06364 -0.00105 -0.02395 21 O 0.06317 -0.00099 -0.02493 22 O -0.00362 -0.32118 0.30006 23 O -0.00041 0.01129 -0.00902 24 O -0.05032 0.07860 0.02821 25 O 0.04881 0.07763 0.02620 26 O 0.00206 -0.24246 -0.00561 27 O 0.37805 -0.27079 -0.05227 28 O -0.38537 -0.26883 -0.05002 29 O -0.00008 -0.02687 -0.33169 30 O 0.00024 -0.00334 0.53016 31 O -0.44964 0.00801 -0.66165 32 O 0.44971 0.00802 -0.66159 33 O -0.00164 0.02477 -0.01279 34 O 0.00020 -0.00771 0.55874 35 O 0.00715 -0.03372 -0.08583 36 O -0.00754 -0.03378 -0.08719 37 O -0.00172 -0.40217 -0.68153 38 O -0.00046 -0.00101 -0.08521 39 O 0.00932 0.04821 0.02160 40 O -0.01102 0.04799 0.01859 41 O -0.76388 -0.02108 0.09469 42 O 0.76023 -0.02438 0.08691 43 O 0.00008 0.00157 1.47881 44 O 0.00006 -0.01144 1.41213 45 O 0.00007 0.01335 1.40992 46 Ru -0.00001 -0.00043 1.63947 47 Ru -0.00026 0.07109 -2.42782 48 Ru -0.00074 -0.02497 0.02911 49 Ru 0.00053 0.00136 -0.37878 50 Ru -0.00005 0.08781 -0.29863 51 Ru -0.00014 -0.08362 0.11008 52 Ru 0.00121 -0.61164 -0.01091 53 Ru 0.00034 -0.19199 0.32779 54 Ru 0.00002 -0.00558 1.62406 55 Ru -0.00028 0.00634 -2.38567 56 Ru -0.00072 -0.14054 0.29050 57 Ru 0.00032 0.15057 -0.22415 58 Ru -0.00072 -0.31438 -0.33945 59 Ru -0.00069 -0.00920 0.09215 60 Ru 0.00051 0.99002 0.40594 61 Ru 0.00000 0.00822 1.63015 62 Ru -0.00028 -0.08033 -2.42395 63 Ru -0.00083 0.12328 0.30714 64 Ru 0.00059 -0.13317 -0.25520 65 Ru -0.00160 -0.07305 0.27359 66 Ru -0.00088 0.04711 0.09639 67 O 0.00608 -0.04312 -0.30678 68 O -0.13693 -0.02182 -0.02221 69 Ti 0.00022 0.32782 0.29334 70 Ti -0.00012 0.21752 0.12543 71 Ti -0.00099 0.02096 -1.32770 72 O -0.00640 -0.03403 0.07914 73 O -0.00005 -0.03284 0.09024 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197178 -0.005568 20.133707 ( 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 -0.000838 0.018258 23.386258 ( 0.0000, 0.0000, 0.0000) 9 O 3.197382 -0.014904 22.811482 ( 0.0000, 0.0000, 0.0000) 10 O 1.243509 1.544270 21.407728 ( 0.0000, 0.0000, 0.0000) 11 O 5.150489 1.543998 21.406982 ( 0.0000, 0.0000, 0.0000) 12 O -0.000168 -0.051483 26.001244 ( 0.0000, 0.0000, 0.0000) 13 O 4.424456 1.497879 24.777178 ( 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 3.197076 3.108210 20.170802 ( 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 -0.001910 3.060282 23.367458 ( 0.0000, 0.0000, 0.0000) 23 O 3.197441 3.097392 22.577141 ( 0.0000, 0.0000, 0.0000) 24 O 1.227906 4.677349 21.427165 ( 0.0000, 0.0000, 0.0000) 25 O 5.166235 4.677386 21.425714 ( 0.0000, 0.0000, 0.0000) 26 O -0.002167 3.039884 25.740491 ( 0.0000, 0.0000, 0.0000) 27 O 4.503266 4.723336 24.835688 ( 0.0000, 0.0000, 0.0000) 28 O 1.888159 4.723563 24.835743 ( 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 3.197101 6.220418 20.171857 ( 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 -0.002094 6.168445 23.484523 ( 0.0000, 0.0000, 0.0000) 38 O 3.197517 6.223281 22.559599 ( 0.0000, 0.0000, 0.0000) 39 O 1.236092 7.780895 21.436137 ( 0.0000, 0.0000, 0.0000) 40 O 5.158532 7.781035 21.435766 ( 0.0000, 0.0000, 0.0000) 41 O 4.528729 7.729461 24.771122 ( 0.0000, 0.0000, 0.0000) 42 O 1.864483 7.728726 24.769509 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000469 0.003620 21.392170 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197016 1.504914 21.471448 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196123 0.011441 25.008492 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001032 1.470952 24.737464 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000671 3.121979 21.400805 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197133 4.663880 21.439190 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001670 4.520705 24.568315 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000561 6.237615 21.472257 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197254 7.818392 21.478626 ( 0.0000, 0.0000, 0.0000) 67 O 3.189886 -0.078477 26.685278 ( 0.0000, 0.0000, 0.0000) 68 O 1.968882 1.498881 24.774644 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196828 6.263387 25.147211 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196448 3.131376 25.181079 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000718 8.041413 24.737057 ( 0.0000, 0.0000, 0.0000) 72 O 3.194281 3.044741 26.810216 ( 0.0000, 0.0000, 0.0000) 73 O 3.197308 6.317853 26.792211 ( 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 14:52:57 -2.03 +inf -535.622707 4 1 iter: 2 14:54:00 -1.91 -2.35 -562.964448 35 1 iter: 3 14:55:02 -2.22 -1.44 -535.508259 4 1 iter: 4 14:56:03 -2.76 -2.49 -535.274348 4 1 iter: 5 14:57:05 -3.48 -3.01 -535.271418 3 1 iter: 6 14:58:07 -3.82 -3.06 -535.266454 3 1 iter: 7 14:59:08 -4.43 -3.28 -535.262767 3 1 iter: 8 15:00:10 -4.61 -3.19 -535.261124 2 1 iter: 9 15:01:11 -4.71 -3.46 -535.259670 2 1 iter: 10 15:02:13 -4.80 -3.41 -535.264503 2 1 iter: 11 15:03:15 -5.06 -3.35 -535.260121 3 1 iter: 12 15:04:16 -5.15 -3.66 -535.260172 3 1 iter: 13 15:05:18 -5.40 -3.89 -535.260418 2 1 iter: 14 15:06:20 -5.97 -4.00 -535.260037 2 1 iter: 15 15:07:22 -6.40 -4.18 -535.259998 2 1 iter: 16 15:08:24 -6.64 -4.23 -535.260799 2 1 iter: 17 15:09:25 -6.59 -3.94 -535.259861 2 1 iter: 18 15:10:27 -6.64 -4.31 -535.259863 2 1 iter: 19 15:11:30 -6.75 -4.26 -535.259880 2 1 iter: 20 15:12:32 -6.91 -4.47 -535.259893 2 1 iter: 21 15:13:34 -7.02 -4.57 -535.259726 2 1 iter: 22 15:14:35 -7.12 -4.36 -535.260389 2 1 iter: 23 15:15:37 -7.28 -4.28 -535.259928 2 1 iter: 24 15:16:39 -7.66 -4.77 -535.259898 2 1 Converged after 24 iterations. Dipole moment: (-56.327664, -36.992263, -0.654888) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.591274 Potential: -600.358035 External: +0.000000 XC: -398.399469 Entropy (-ST): -1.671244 Local: +24.741954 -------------------------- Free energy: -536.095520 Extrapolated: -535.259898 Dipole-layer corrected work functions: 5.684463, 7.671338 eV Fermi level: -6.67790 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77533 0.48398 0 335 -6.65880 0.30159 0 336 -6.64768 0.28335 0 337 -6.62064 0.24042 1 334 -6.74501 0.44117 1 335 -6.69924 0.36876 1 336 -6.66898 0.31848 1 337 -6.64958 0.28645 No gap Forces in eV/Ang: 0 O -0.00005 0.02316 -0.33188 1 O 0.00027 0.00432 0.49280 2 O -0.45220 -0.00573 -0.66218 3 O 0.45223 -0.00574 -0.66211 4 O -0.00029 0.00992 0.05769 5 O -0.00031 0.01934 0.26906 6 O 0.00041 0.03477 -0.06987 7 O -0.00083 0.03473 -0.07107 8 O 0.00161 0.23074 -0.50108 9 O -0.00050 -0.03491 0.06556 10 O -0.07464 0.02692 0.05787 11 O 0.07627 0.02467 0.06015 12 O -0.00039 1.14942 0.49708 13 O 0.10063 -0.05904 -0.01802 14 O -0.00005 0.00065 -0.31314 15 O 0.00027 0.01018 0.53095 16 O -0.45409 -0.00262 -0.64403 17 O 0.45414 -0.00261 -0.64396 18 O -0.00220 -0.00680 0.04028 19 O 0.00006 -0.04689 0.14930 20 O -0.06488 -0.00132 -0.02234 21 O 0.06440 -0.00126 -0.02337 22 O -0.00491 -0.28748 0.25104 23 O -0.00035 0.00940 -0.01520 24 O -0.05686 0.03241 0.02631 25 O 0.05517 0.03150 0.02543 26 O 0.00189 -0.18070 0.01845 27 O 0.31376 -0.27398 -0.06672 28 O -0.30729 -0.28260 -0.07313 29 O -0.00008 -0.02424 -0.32903 30 O 0.00026 -0.00392 0.53173 31 O -0.44937 0.00807 -0.66229 32 O 0.44945 0.00808 -0.66223 33 O -0.00161 0.02049 -0.01327 34 O 0.00021 0.00810 0.56616 35 O 0.00657 -0.03338 -0.08578 36 O -0.00697 -0.03342 -0.08718 37 O -0.00160 -0.31389 -0.69423 38 O -0.00043 0.00297 -0.07918 39 O 0.00343 0.04349 0.02582 40 O -0.00526 0.04339 0.02215 41 O -0.66214 0.07216 0.06483 42 O 0.64824 0.05960 0.05387 43 O 0.00009 0.00113 1.47935 44 O 0.00007 -0.01080 1.41265 45 O 0.00007 0.01331 1.41077 46 Ru -0.00000 -0.00040 1.63597 47 Ru -0.00027 0.07221 -2.42863 48 Ru -0.00075 -0.02457 0.03311 49 Ru 0.00053 0.00959 -0.39461 50 Ru 0.00002 0.09078 -0.29312 51 Ru -0.00011 -0.07756 0.11683 52 Ru 0.00152 -0.55045 -0.04629 53 Ru 0.00027 -0.12751 0.32990 54 Ru 0.00003 -0.00490 1.62178 55 Ru -0.00029 0.00588 -2.38824 56 Ru -0.00082 -0.14348 0.29478 57 Ru 0.00032 0.16263 -0.22957 58 Ru -0.00064 -0.29015 -0.24016 59 Ru -0.00075 -0.01334 0.08403 60 Ru -0.00010 0.95127 0.50747 61 Ru 0.00000 0.00751 1.62563 62 Ru -0.00029 -0.08107 -2.42559 63 Ru -0.00089 0.12540 0.30876 64 Ru 0.00061 -0.15934 -0.25683 65 Ru -0.00176 -0.09454 0.21496 66 Ru -0.00106 0.05634 0.08808 67 O 0.00778 -0.04204 -0.25063 68 O -0.10352 -0.06586 -0.01971 69 Ti 0.00037 0.25621 0.29253 70 Ti -0.00004 0.18717 0.11308 71 Ti 0.00106 -0.37235 -0.78556 72 O -0.00779 -0.03028 0.08869 73 O -0.00023 -0.02856 0.15188 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O Ru O Ru ORu O O 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 3.197170 -0.005494 20.135097 ( 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 -0.000781 0.019816 23.373888 ( 0.0000, 0.0000, 0.0000) 9 O 3.197314 -0.018298 22.818735 ( 0.0000, 0.0000, 0.0000) 10 O 1.241720 1.544282 21.409746 ( 0.0000, 0.0000, 0.0000) 11 O 5.152338 1.543922 21.409100 ( 0.0000, 0.0000, 0.0000) 12 O -0.000154 -0.040848 26.010714 ( 0.0000, 0.0000, 0.0000) 13 O 4.426320 1.498734 24.777798 ( 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 3.196998 3.107341 20.172322 ( 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 -0.002154 3.053996 23.369975 ( 0.0000, 0.0000, 0.0000) 23 O 3.197431 3.097720 22.578303 ( 0.0000, 0.0000, 0.0000) 24 O 1.227359 4.679884 21.427709 ( 0.0000, 0.0000, 0.0000) 25 O 5.166715 4.679882 21.426199 ( 0.0000, 0.0000, 0.0000) 26 O -0.002215 3.036542 25.745985 ( 0.0000, 0.0000, 0.0000) 27 O 4.513360 4.724693 24.841918 ( 0.0000, 0.0000, 0.0000) 28 O 1.878029 4.724840 24.841934 ( 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 3.197049 6.221343 20.172175 ( 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 -0.002237 6.164327 23.478797 ( 0.0000, 0.0000, 0.0000) 38 O 3.197496 6.223316 22.559172 ( 0.0000, 0.0000, 0.0000) 39 O 1.236320 7.782172 21.436014 ( 0.0000, 0.0000, 0.0000) 40 O 5.158254 7.782318 21.435623 ( 0.0000, 0.0000, 0.0000) 41 O 4.524939 7.723741 24.778767 ( 0.0000, 0.0000, 0.0000) 42 O 1.868230 7.722933 24.776952 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000452 0.005202 21.380477 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197014 1.503131 21.475153 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196135 0.001961 25.002975 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001054 1.471279 24.747765 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000691 3.119472 21.393928 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197106 4.663889 21.440446 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001767 4.522503 24.565501 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000603 6.238029 21.478384 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197230 7.818895 21.481034 ( 0.0000, 0.0000, 0.0000) 67 O 3.189752 -0.081096 26.677666 ( 0.0000, 0.0000, 0.0000) 68 O 1.966883 1.499670 24.775228 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196809 6.269660 25.153150 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196418 3.135051 25.184733 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000659 8.063167 24.703490 ( 0.0000, 0.0000, 0.0000) 72 O 3.193948 3.044448 26.812591 ( 0.0000, 0.0000, 0.0000) 73 O 3.197255 6.316922 26.795860 ( 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 15:18:51 -1.89 +inf -535.451273 3 1 iter: 2 15:19:53 -2.25 -2.57 -544.684706 4 1 iter: 3 15:20:55 -2.59 -1.61 -535.358008 4 1 iter: 4 15:21:57 -3.19 -2.87 -535.360536 3 1 iter: 5 15:22:59 -3.84 -2.88 -535.345014 3 1 iter: 6 15:24:00 -4.15 -2.95 -535.330559 3 1 iter: 7 15:25:03 -4.45 -3.18 -535.328104 3 1 iter: 8 15:26:05 -4.78 -3.27 -535.327508 3 1 iter: 9 15:27:07 -4.85 -3.39 -535.326289 3 1 iter: 10 15:28:09 -4.78 -3.47 -535.325647 2 1 iter: 11 15:29:11 -4.73 -3.63 -535.331792 2 1 iter: 12 15:30:13 -5.19 -3.31 -535.325072 2 1 iter: 13 15:31:15 -5.30 -3.42 -535.327467 3 1 iter: 14 15:32:17 -5.61 -3.52 -535.326705 3 1 iter: 15 15:33:20 -5.75 -3.70 -535.325627 2 1 iter: 16 15:34:22 -6.03 -4.00 -535.325570 2 1 iter: 17 15:35:23 -6.52 -4.08 -535.325480 2 1 iter: 18 15:36:26 -6.15 -4.17 -535.325007 2 1 iter: 19 15:37:28 -6.36 -4.05 -535.326122 2 1 iter: 20 15:38:30 -6.53 -3.94 -535.325314 2 1 iter: 21 15:39:31 -6.71 -4.29 -535.325162 2 1 iter: 22 15:40:33 -6.85 -4.24 -535.325407 2 1 iter: 23 15:41:35 -7.07 -4.52 -535.325267 2 1 iter: 24 15:42:37 -7.52 -4.45 -535.325328 2 1 Converged after 24 iterations. Dipole moment: (-56.294135, -36.935581, -0.661842) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.628521 Potential: -600.433610 External: +0.000000 XC: -398.435768 Entropy (-ST): -1.675529 Local: +24.753294 -------------------------- Free energy: -536.163093 Extrapolated: -535.325328 Dipole-layer corrected work functions: 5.684380, 7.692351 eV Fermi level: -6.68837 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78590 0.48413 0 335 -6.66804 0.29958 0 336 -6.65711 0.28167 0 337 -6.63869 0.25221 1 334 -6.75248 0.43667 1 335 -6.71104 0.37096 1 336 -6.68132 0.32159 1 337 -6.66409 0.29308 No gap Forces in eV/Ang: 0 O -0.00006 0.02440 -0.33033 1 O 0.00028 0.00345 0.49880 2 O -0.45212 -0.00614 -0.66194 3 O 0.45216 -0.00615 -0.66187 4 O -0.00027 0.01048 0.05984 5 O -0.00030 0.01973 0.18341 6 O -0.00172 0.03455 -0.06660 7 O 0.00128 0.03446 -0.06791 8 O -0.00109 0.35395 -0.43944 9 O -0.00123 -0.02877 0.06187 10 O -0.02157 0.02936 0.01020 11 O 0.02457 0.02932 0.01423 12 O -0.00013 0.91736 0.16180 13 O 0.04226 -0.10890 -0.00992 14 O -0.00005 0.00070 -0.31179 15 O 0.00032 0.01146 0.53791 16 O -0.45417 -0.00269 -0.64347 17 O 0.45422 -0.00268 -0.64339 18 O -0.00277 -0.00707 0.05083 19 O 0.00011 -0.05054 0.12169 20 O -0.06725 -0.00206 -0.01850 21 O 0.06673 -0.00200 -0.01963 22 O -0.00742 -0.18272 0.21331 23 O -0.00028 0.00740 -0.01153 24 O -0.05873 -0.02623 0.02356 25 O 0.05714 -0.02655 0.02419 26 O 0.00072 -0.10694 0.07271 27 O 0.15244 -0.26844 -0.07828 28 O -0.13936 -0.27191 -0.07484 29 O -0.00008 -0.02362 -0.32402 30 O 0.00028 -0.00416 0.53533 31 O -0.44963 0.00863 -0.66164 32 O 0.44970 0.00864 -0.66158 33 O -0.00152 0.01296 -0.00903 34 O 0.00017 0.02413 0.56946 35 O 0.00547 -0.03246 -0.08449 36 O -0.00588 -0.03246 -0.08595 37 O 0.00136 -0.17894 -0.61128 38 O -0.00027 0.00752 -0.05511 39 O -0.00125 0.03079 0.02106 40 O -0.00072 0.03098 0.01713 41 O -0.43000 0.11883 0.03886 42 O 0.41939 0.10607 0.03315 43 O 0.00010 0.00103 1.47907 44 O 0.00007 -0.01107 1.41251 45 O 0.00007 0.01376 1.41145 46 Ru -0.00000 -0.00013 1.63448 47 Ru -0.00029 0.07366 -2.42687 48 Ru -0.00078 -0.02322 0.04293 49 Ru 0.00055 0.02229 -0.42653 50 Ru 0.00013 0.07500 -0.21126 51 Ru 0.00001 -0.05579 0.11163 52 Ru 0.00203 -0.30267 -0.11931 53 Ru -0.00034 -0.01863 0.18871 54 Ru 0.00003 -0.00463 1.62171 55 Ru -0.00031 0.00491 -2.38751 56 Ru -0.00102 -0.14789 0.30603 57 Ru 0.00032 0.18494 -0.23569 58 Ru -0.00050 -0.20315 -0.05132 59 Ru -0.00100 -0.01801 0.05856 60 Ru 0.00153 0.70676 0.52302 61 Ru 0.00001 0.00692 1.62294 62 Ru -0.00031 -0.08163 -2.42422 63 Ru -0.00099 0.12870 0.31539 64 Ru 0.00063 -0.19653 -0.26350 65 Ru -0.00166 -0.10770 0.07125 66 Ru -0.00125 0.06151 0.05208 67 O -0.01004 -0.04708 -0.12217 68 O -0.04601 -0.11094 -0.01210 69 Ti 0.00026 0.09881 0.24936 70 Ti 0.00019 0.10416 0.07554 71 Ti 0.00012 -0.51403 -0.49291 72 O -0.01158 -0.02551 0.10813 73 O -0.00108 -0.02650 0.25267 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197157 -0.005287 20.137387 ( 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 -0.000775 0.027873 23.355559 ( 0.0000, 0.0000, 0.0000) 9 O 3.197206 -0.022496 22.827889 ( 0.0000, 0.0000, 0.0000) 10 O 1.240260 1.544709 21.411356 ( 0.0000, 0.0000, 0.0000) 11 O 5.153924 1.544282 21.410903 ( 0.0000, 0.0000, 0.0000) 12 O -0.000133 -0.022450 26.017188 ( 0.0000, 0.0000, 0.0000) 13 O 4.428166 1.498052 24.778562 ( 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 3.196869 3.106231 20.174770 ( 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 -0.002561 3.047120 23.375685 ( 0.0000, 0.0000, 0.0000) 23 O 3.197419 3.098136 22.579606 ( 0.0000, 0.0000, 0.0000) 24 O 1.226106 4.681644 21.428552 ( 0.0000, 0.0000, 0.0000) 25 O 5.167873 4.681603 21.427006 ( 0.0000, 0.0000, 0.0000) 26 O -0.002282 3.032535 25.754027 ( 0.0000, 0.0000, 0.0000) 27 O 4.524165 4.723680 24.848283 ( 0.0000, 0.0000, 0.0000) 28 O 1.867456 4.723791 24.848477 ( 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 3.196974 6.222449 20.172511 ( 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 -0.002342 6.159644 23.466466 ( 0.0000, 0.0000, 0.0000) 38 O 3.197471 6.223504 22.558484 ( 0.0000, 0.0000, 0.0000) 39 O 1.236457 7.783746 21.435970 ( 0.0000, 0.0000, 0.0000) 40 O 5.158034 7.783906 21.435508 ( 0.0000, 0.0000, 0.0000) 41 O 4.519204 7.719752 24.787517 ( 0.0000, 0.0000, 0.0000) 42 O 1.873891 7.718736 24.785498 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000428 0.007757 21.366225 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197014 1.500796 21.480522 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196174 -0.009200 24.994633 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001093 1.472495 24.759193 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000717 3.115545 21.387897 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197061 4.663674 21.442130 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001842 4.527427 24.567338 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000669 6.237379 21.484419 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197185 7.820148 21.483846 ( 0.0000, 0.0000, 0.0000) 67 O 3.189166 -0.084710 26.668949 ( 0.0000, 0.0000, 0.0000) 68 O 1.964816 1.498991 24.775923 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196785 6.275731 25.162430 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196386 3.139083 25.189239 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000607 8.079679 24.667057 ( 0.0000, 0.0000, 0.0000) 72 O 3.193374 3.043917 26.816712 ( 0.0000, 0.0000, 0.0000) 73 O 3.197165 6.315569 26.803914 ( 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 15:44:48 -1.80 +inf -535.418593 3 1 iter: 2 15:45:50 -2.45 -2.74 -537.753103 3 1 iter: 3 15:46:53 -2.92 -1.89 -535.433442 4 1 iter: 4 15:47:54 -3.46 -2.68 -535.386348 3 1 iter: 5 15:48:56 -3.98 -3.04 -535.382882 3 1 iter: 6 15:49:58 -4.05 -3.04 -535.373754 3 1 iter: 7 15:51:00 -4.18 -3.27 -535.371070 2 1 iter: 8 15:52:02 -4.69 -3.17 -535.384854 3 1 iter: 9 15:53:04 -4.88 -3.04 -535.375011 3 1 iter: 10 15:54:05 -4.77 -3.24 -535.371399 3 1 iter: 11 15:55:07 -4.75 -3.39 -535.369022 3 1 iter: 12 15:56:09 -4.88 -3.44 -535.369473 2 1 iter: 13 15:57:11 -5.17 -3.79 -535.368688 2 1 iter: 14 15:58:13 -5.52 -3.61 -535.368730 2 1 iter: 15 15:59:15 -5.59 -3.75 -535.369454 2 1 iter: 16 16:00:16 -6.18 -4.00 -535.368895 2 1 iter: 17 16:01:18 -6.31 -3.90 -535.368969 2 1 iter: 18 16:02:20 -6.27 -3.98 -535.369850 2 1 iter: 19 16:03:22 -6.50 -3.97 -535.369338 2 1 iter: 20 16:04:24 -6.30 -4.24 -535.369153 2 1 iter: 21 16:05:26 -6.28 -4.29 -535.369730 2 1 iter: 22 16:06:28 -6.70 -4.12 -535.369282 2 1 iter: 23 16:07:30 -7.08 -4.35 -535.369291 2 1 iter: 24 16:08:31 -7.33 -4.52 -535.369232 2 1 iter: 25 16:09:33 -7.21 -4.58 -535.369359 2 1 iter: 26 16:10:35 -7.19 -4.55 -535.369155 2 1 iter: 27 16:11:37 -7.54 -4.57 -535.369254 2 1 Converged after 27 iterations. Dipole moment: (-56.252114, -37.835983, -0.666025) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.049363 Potential: -599.968942 External: +0.000000 XC: -398.372584 Entropy (-ST): -1.678293 Local: +24.762056 -------------------------- Free energy: -536.208400 Extrapolated: -535.369254 Dipole-layer corrected work functions: 5.684107, 7.704771 eV Fermi level: -6.69444 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79224 0.48447 0 335 -6.67314 0.29797 0 336 -6.66199 0.27972 0 337 -6.64969 0.25998 1 334 -6.75608 0.43293 1 335 -6.71865 0.37349 1 336 -6.68906 0.32438 1 337 -6.67261 0.29710 No gap Forces in eV/Ang: 0 O -0.00007 0.02501 -0.32994 1 O 0.00029 0.00214 0.50604 2 O -0.45226 -0.00669 -0.66165 3 O 0.45230 -0.00669 -0.66157 4 O -0.00011 0.01036 0.04717 5 O -0.00025 0.01825 0.05011 6 O -0.00354 0.03406 -0.06260 7 O 0.00308 0.03389 -0.06410 8 O 0.00048 0.39528 -0.23174 9 O -0.00079 -0.02415 0.06857 10 O 0.05020 0.02377 -0.04930 11 O -0.04849 0.02572 -0.04583 12 O -0.00073 0.48776 -0.22481 13 O -0.02391 -0.13885 -0.00665 14 O -0.00007 0.00155 -0.30987 15 O 0.00039 0.01277 0.54600 16 O -0.45466 -0.00284 -0.64282 17 O 0.45470 -0.00284 -0.64273 18 O -0.00268 -0.00883 0.05837 19 O 0.00017 -0.05923 0.09101 20 O -0.06978 -0.00346 -0.01429 21 O 0.06921 -0.00338 -0.01558 22 O -0.00437 -0.01442 0.15906 23 O -0.00017 0.00127 0.00062 24 O -0.04692 -0.09471 0.01622 25 O 0.04598 -0.09416 0.01803 26 O 0.00464 -0.00290 0.14268 27 O -0.08833 -0.19484 -0.05405 28 O 0.08876 -0.19496 -0.05509 29 O -0.00007 -0.02554 -0.32010 30 O 0.00032 -0.00436 0.53871 31 O -0.45000 0.00943 -0.66094 32 O 0.45008 0.00943 -0.66088 33 O -0.00115 0.00199 -0.00278 34 O 0.00006 0.03697 0.57891 35 O 0.00438 -0.03029 -0.08269 36 O -0.00484 -0.03023 -0.08423 37 O -0.00121 0.00087 -0.41692 38 O 0.00001 0.01342 -0.01685 39 O -0.01415 0.01201 0.01235 40 O 0.01233 0.01264 0.00869 41 O -0.07999 0.20514 -0.07167 42 O 0.07617 0.19098 -0.07027 43 O 0.00012 0.00125 1.48042 44 O 0.00007 -0.01199 1.41410 45 O 0.00008 0.01434 1.41406 46 Ru 0.00000 0.00025 1.63336 47 Ru -0.00032 0.07507 -2.42535 48 Ru -0.00083 -0.02044 0.05706 49 Ru 0.00057 0.03997 -0.46477 50 Ru -0.00005 0.04678 -0.09728 51 Ru 0.00008 -0.01987 0.08533 52 Ru 0.00031 0.00350 -0.10419 53 Ru -0.00148 0.08605 0.05696 54 Ru 0.00003 -0.00454 1.62207 55 Ru -0.00033 0.00393 -2.38675 56 Ru -0.00133 -0.15405 0.32237 57 Ru 0.00036 0.20863 -0.24372 58 Ru -0.00027 -0.07356 0.14504 59 Ru -0.00127 -0.01495 0.02318 60 Ru 0.00499 0.33767 0.44772 61 Ru 0.00001 0.00628 1.62044 62 Ru -0.00034 -0.08200 -2.42268 63 Ru -0.00111 0.13330 0.32245 64 Ru 0.00064 -0.23677 -0.27653 65 Ru -0.00136 -0.09393 -0.12115 66 Ru -0.00146 0.04543 0.01116 67 O -0.05030 -0.03317 -0.03542 68 O 0.02375 -0.13822 -0.00908 69 Ti 0.00026 -0.11364 0.21900 70 Ti -0.00009 -0.02157 0.06226 71 Ti -0.00053 -0.64250 0.20477 72 O -0.01566 -0.01731 0.10434 73 O -0.00141 -0.03016 0.29511 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197153 -0.005071 20.138585 ( 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 -0.000773 0.037244 23.347819 ( 0.0000, 0.0000, 0.0000) 9 O 3.197169 -0.023532 22.830467 ( 0.0000, 0.0000, 0.0000) 10 O 1.240894 1.545309 21.410625 ( 0.0000, 0.0000, 0.0000) 11 O 5.153344 1.544908 21.410270 ( 0.0000, 0.0000, 0.0000) 12 O -0.000138 -0.010419 26.013109 ( 0.0000, 0.0000, 0.0000) 13 O 4.428273 1.495774 24.778567 ( 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 3.196803 3.105905 20.176109 ( 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 -0.002706 3.046637 23.380917 ( 0.0000, 0.0000, 0.0000) 23 O 3.197414 3.098206 22.579763 ( 0.0000, 0.0000, 0.0000) 24 O 1.225100 4.680237 21.428973 ( 0.0000, 0.0000, 0.0000) 25 O 5.168847 4.680198 21.427458 ( 0.0000, 0.0000, 0.0000) 26 O -0.002212 3.031623 25.757598 ( 0.0000, 0.0000, 0.0000) 27 O 4.524397 4.720072 24.848241 ( 0.0000, 0.0000, 0.0000) 28 O 1.867330 4.720182 24.848488 ( 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 3.196943 6.222661 20.172480 ( 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 -0.002373 6.158627 23.456089 ( 0.0000, 0.0000, 0.0000) 38 O 3.197468 6.223761 22.558021 ( 0.0000, 0.0000, 0.0000) 39 O 1.236179 7.784153 21.436148 ( 0.0000, 0.0000, 0.0000) 40 O 5.158266 7.784327 21.435608 ( 0.0000, 0.0000, 0.0000) 41 O 4.515762 7.723963 24.787306 ( 0.0000, 0.0000, 0.0000) 42 O 1.877276 7.722689 24.785282 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000423 0.009256 21.362741 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197018 1.500035 21.482794 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196182 -0.012353 24.992172 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001122 1.473179 24.761570 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000724 3.113120 21.388824 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197033 4.663412 21.442845 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001774 4.533866 24.575137 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000703 6.235815 21.483911 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197153 7.821105 21.484535 ( 0.0000, 0.0000, 0.0000) 67 O 3.188196 -0.085789 26.666319 ( 0.0000, 0.0000, 0.0000) 68 O 1.964657 1.496761 24.775875 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196784 6.275079 25.168237 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196377 3.139402 25.191027 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000608 8.068136 24.669929 ( 0.0000, 0.0000, 0.0000) 72 O 3.193016 3.043524 26.819065 ( 0.0000, 0.0000, 0.0000) 73 O 3.197125 6.314825 26.809769 ( 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 16:13:48 -2.48 +inf -535.431617 3 1 iter: 2 16:14:50 -2.84 -2.82 -538.051383 3 1 iter: 3 16:15:53 -3.09 -1.92 -535.408474 3 1 iter: 4 16:16:55 -3.89 -3.15 -535.413766 3 1 iter: 5 16:17:56 -4.48 -3.09 -535.408398 3 1 iter: 6 16:18:58 -4.82 -3.26 -535.407910 2 1 iter: 7 16:20:00 -4.57 -3.25 -535.401259 3 1 iter: 8 16:21:02 -4.78 -3.61 -535.401607 2 1 iter: 9 16:22:04 -4.98 -3.67 -535.402153 2 1 iter: 10 16:23:06 -5.02 -3.66 -535.399925 2 1 iter: 11 16:24:08 -5.47 -3.45 -535.401201 2 1 iter: 12 16:25:10 -5.71 -3.91 -535.401218 2 1 iter: 13 16:26:12 -5.96 -3.93 -535.400391 2 1 iter: 14 16:27:13 -6.17 -4.00 -535.400579 2 1 iter: 15 16:28:15 -6.31 -4.19 -535.400534 2 1 iter: 16 16:29:17 -6.42 -4.29 -535.400217 2 1 iter: 17 16:30:19 -6.96 -4.09 -535.400645 2 1 iter: 18 16:31:20 -6.95 -4.36 -535.400684 2 1 iter: 19 16:32:22 -6.96 -4.38 -535.400395 2 1 iter: 20 16:33:24 -6.95 -4.28 -535.400574 2 1 iter: 21 16:34:26 -7.13 -4.51 -535.400583 2 1 iter: 22 16:35:28 -7.36 -4.56 -535.400593 2 1 iter: 23 16:36:30 -7.13 -4.57 -535.401265 2 1 iter: 24 16:37:32 -7.18 -4.21 -535.400906 2 1 iter: 25 16:38:34 -7.63 -4.62 -535.400642 2 1 Converged after 25 iterations. Dipole moment: (-56.258143, -39.288963, -0.656623) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.735555 Potential: -598.885891 External: +0.000000 XC: -398.178638 Entropy (-ST): -1.674467 Local: +24.765566 -------------------------- Free energy: -536.237875 Extrapolated: -535.400642 Dipole-layer corrected work functions: 5.684698, 7.676836 eV Fermi level: -6.68077 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77820 0.48399 0 335 -6.66091 0.30034 0 336 -6.64715 0.27783 0 337 -6.62864 0.24836 1 334 -6.74277 0.43349 1 335 -6.70483 0.37324 1 336 -6.67430 0.32256 1 337 -6.65542 0.29132 No gap Forces in eV/Ang: 0 O -0.00007 0.02488 -0.33118 1 O 0.00030 0.00158 0.50850 2 O -0.45226 -0.00681 -0.66236 3 O 0.45231 -0.00681 -0.66228 4 O -0.00011 0.00980 0.02798 5 O -0.00025 0.01810 0.01214 6 O -0.00332 0.03406 -0.06180 7 O 0.00285 0.03386 -0.06341 8 O -0.00111 0.05469 0.16148 9 O 0.00040 -0.01884 0.04743 10 O 0.06023 0.01368 -0.05142 11 O -0.06068 0.01449 -0.04942 12 O -0.00024 0.22744 -0.26423 13 O -0.05329 -0.10946 -0.00203 14 O -0.00007 0.00218 -0.30897 15 O 0.00043 0.01281 0.54817 16 O -0.45465 -0.00285 -0.64357 17 O 0.45469 -0.00285 -0.64347 18 O -0.00187 -0.01056 0.04863 19 O 0.00015 -0.06818 0.10334 20 O -0.07023 -0.00422 -0.01389 21 O 0.06961 -0.00411 -0.01526 22 O 0.00063 0.08887 0.11459 23 O -0.00018 -0.00165 0.01518 24 O -0.02397 -0.09695 0.01123 25 O 0.02399 -0.09623 0.01273 26 O 0.00312 0.04810 0.11198 27 O -0.17992 -0.11016 -0.02921 28 O 0.17821 -0.11068 -0.03279 29 O -0.00006 -0.02942 -0.32170 30 O 0.00033 -0.00425 0.53888 31 O -0.44976 0.00960 -0.66162 32 O 0.44985 0.00960 -0.66157 33 O -0.00094 -0.00321 0.00393 34 O 0.00001 0.03194 0.58195 35 O 0.00409 -0.02907 -0.08239 36 O -0.00457 -0.02897 -0.08395 37 O 0.00167 0.02303 -0.17023 38 O 0.00007 0.01455 0.00500 39 O -0.01741 0.00184 0.00020 40 O 0.01587 0.00266 -0.00242 41 O 0.05676 0.09074 -0.06889 42 O -0.05458 0.08248 -0.06477 43 O 0.00013 0.00152 1.47827 44 O 0.00007 -0.01252 1.41210 45 O 0.00009 0.01440 1.41224 46 Ru 0.00000 0.00014 1.63194 47 Ru -0.00034 0.07536 -2.42916 48 Ru -0.00084 -0.01866 0.06298 49 Ru 0.00059 0.04680 -0.47628 50 Ru -0.00018 0.01229 -0.02141 51 Ru -0.00013 -0.00601 0.06330 52 Ru -0.00205 0.18355 -0.11599 53 Ru -0.00103 0.12672 -0.05458 54 Ru 0.00003 -0.00451 1.62084 55 Ru -0.00034 0.00420 -2.39060 56 Ru -0.00146 -0.15608 0.33060 57 Ru 0.00041 0.21228 -0.24730 58 Ru -0.00028 -0.00563 0.18166 59 Ru -0.00122 -0.00884 0.00845 60 Ru 0.00376 0.12755 0.30173 61 Ru 0.00001 0.00618 1.61908 62 Ru -0.00037 -0.08238 -2.42627 63 Ru -0.00113 0.13479 0.32283 64 Ru 0.00064 -0.24142 -0.28725 65 Ru -0.00115 -0.06135 -0.20252 66 Ru -0.00148 0.02748 0.00541 67 O -0.05383 -0.04045 0.01305 68 O 0.05720 -0.11254 -0.00344 69 Ti 0.00068 -0.16977 0.19946 70 Ti -0.00041 -0.08423 0.05818 71 Ti 0.00033 -0.10987 -0.04277 72 O -0.01558 -0.01315 0.09415 73 O 0.00024 -0.02320 0.25833 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197149 -0.004758 20.139754 ( 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 -0.000798 0.042861 23.347398 ( 0.0000, 0.0000, 0.0000) 9 O 3.197157 -0.024461 22.832766 ( 0.0000, 0.0000, 0.0000) 10 O 1.242364 1.545935 21.409222 ( 0.0000, 0.0000, 0.0000) 11 O 5.151890 1.545558 21.408957 ( 0.0000, 0.0000, 0.0000) 12 O -0.000143 0.000719 26.005530 ( 0.0000, 0.0000, 0.0000) 13 O 4.427409 1.492634 24.778531 ( 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 3.196733 3.105510 20.177738 ( 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 -0.002761 3.048640 23.386753 ( 0.0000, 0.0000, 0.0000) 23 O 3.197409 3.098200 22.580162 ( 0.0000, 0.0000, 0.0000) 24 O 1.224145 4.677625 21.429423 ( 0.0000, 0.0000, 0.0000) 25 O 5.169787 4.677600 21.427954 ( 0.0000, 0.0000, 0.0000) 26 O -0.002118 3.031983 25.761521 ( 0.0000, 0.0000, 0.0000) 27 O 4.521022 4.716081 24.847677 ( 0.0000, 0.0000, 0.0000) 28 O 1.870740 4.716178 24.847888 ( 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 3.196908 6.222715 20.172537 ( 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 -0.002347 6.158208 23.446981 ( 0.0000, 0.0000, 0.0000) 38 O 3.197468 6.224183 22.557854 ( 0.0000, 0.0000, 0.0000) 39 O 1.235654 7.784385 21.436205 ( 0.0000, 0.0000, 0.0000) 40 O 5.158735 7.784582 21.435573 ( 0.0000, 0.0000, 0.0000) 41 O 4.514430 7.728213 24.785774 ( 0.0000, 0.0000, 0.0000) 42 O 1.878659 7.726663 24.783829 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000424 0.010389 21.360673 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197018 1.499473 21.485230 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196138 -0.011097 24.988944 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001155 1.475505 24.761526 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000733 3.111456 21.392411 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196994 4.663132 21.443434 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001673 4.539675 24.584879 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000745 6.233930 21.479953 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197105 7.822105 21.485097 ( 0.0000, 0.0000, 0.0000) 67 O 3.186616 -0.087179 26.664696 ( 0.0000, 0.0000, 0.0000) 68 O 1.965576 1.493584 24.775786 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196797 6.271670 25.175719 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196361 3.137911 25.193226 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000598 8.060198 24.671559 ( 0.0000, 0.0000, 0.0000) 72 O 3.192517 3.043044 26.822118 ( 0.0000, 0.0000, 0.0000) 73 O 3.197112 6.313964 26.817583 ( 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 16:40:45 -2.49 +inf -535.629021 3 1 iter: 2 16:41:47 -2.24 -2.48 -550.912189 3 1 iter: 3 16:42:49 -2.53 -1.53 -535.516800 4 1 iter: 4 16:43:51 -3.12 -2.65 -535.427220 3 1 iter: 5 16:44:52 -3.67 -3.10 -535.424344 3 1 iter: 6 16:45:54 -4.02 -3.32 -535.427924 3 1 iter: 7 16:46:56 -4.69 -3.29 -535.422524 2 1 iter: 8 16:47:58 -4.69 -3.53 -535.424651 3 1 iter: 9 16:49:00 -4.96 -3.46 -535.420212 3 1 iter: 10 16:50:01 -5.08 -3.50 -535.422269 3 1 iter: 11 16:51:03 -5.24 -3.74 -535.420592 2 1 iter: 12 16:52:04 -5.39 -3.95 -535.419837 2 1 iter: 13 16:53:06 -5.86 -3.66 -535.420442 2 1 iter: 14 16:54:08 -6.30 -4.08 -535.420485 2 1 iter: 15 16:55:10 -6.58 -4.08 -535.420763 2 1 iter: 16 16:56:12 -6.50 -4.36 -535.421078 2 1 iter: 17 16:57:13 -6.56 -4.34 -535.421019 2 1 iter: 18 16:58:15 -6.98 -4.46 -535.420558 2 1 iter: 19 16:59:17 -6.82 -4.25 -535.421090 2 1 iter: 20 17:00:19 -7.22 -4.48 -535.421097 2 1 iter: 21 17:01:20 -7.31 -4.52 -535.420927 2 1 iter: 22 17:02:22 -7.76 -4.88 -535.420921 2 1 Converged after 22 iterations. Dipole moment: (-56.270873, -40.579292, -0.651563) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.693879 Potential: -598.015062 External: +0.000000 XC: -398.033462 Entropy (-ST): -1.671155 Local: +24.769302 -------------------------- Free energy: -536.256498 Extrapolated: -535.420921 Dipole-layer corrected work functions: 5.684151, 7.660938 eV Fermi level: -6.67254 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77045 0.48461 0 335 -6.65472 0.30370 0 336 -6.63846 0.27706 0 337 -6.61331 0.23740 1 334 -6.73508 0.43430 1 335 -6.69672 0.37342 1 336 -6.66570 0.32194 1 337 -6.64266 0.28389 No gap Forces in eV/Ang: 0 O -0.00008 0.02543 -0.33120 1 O 0.00031 0.00091 0.51155 2 O -0.45244 -0.00691 -0.66197 3 O 0.45250 -0.00692 -0.66188 4 O -0.00012 0.00555 0.01831 5 O -0.00024 0.01855 0.00269 6 O -0.00384 0.03438 -0.06035 7 O 0.00333 0.03414 -0.06208 8 O -0.00361 -0.06287 0.23104 9 O 0.00107 -0.01727 0.03538 10 O 0.03867 0.00151 -0.02730 11 O -0.04106 0.00126 -0.02686 12 O 0.00031 0.07196 -0.20619 13 O -0.02279 -0.03640 -0.01397 14 O -0.00008 0.00033 -0.30609 15 O 0.00046 0.01306 0.55113 16 O -0.45466 -0.00269 -0.64315 17 O 0.45471 -0.00269 -0.64304 18 O -0.00064 -0.00834 0.03710 19 O 0.00007 -0.07701 0.13270 20 O -0.07070 -0.00491 -0.01215 21 O 0.07003 -0.00479 -0.01362 22 O 0.00285 0.11727 0.08968 23 O -0.00015 -0.00483 0.02434 24 O -0.00138 -0.07018 0.00404 25 O 0.00252 -0.06963 0.00653 26 O 0.00023 0.08001 0.08428 27 O -0.17843 -0.06259 -0.00564 28 O 0.18073 -0.06522 -0.01470 29 O -0.00006 -0.03180 -0.32120 30 O 0.00034 -0.00442 0.53960 31 O -0.44952 0.00955 -0.66127 32 O 0.44962 0.00955 -0.66122 33 O -0.00097 -0.00532 0.00854 34 O -0.00008 0.02312 0.57442 35 O 0.00321 -0.02825 -0.08041 36 O -0.00372 -0.02811 -0.08200 37 O 0.00378 -0.00977 -0.04544 38 O 0.00003 0.01271 -0.00240 39 O -0.01623 0.00118 -0.01219 40 O 0.01493 0.00187 -0.01380 41 O 0.07044 0.00251 -0.04378 42 O -0.07249 -0.00152 -0.04245 43 O 0.00015 0.00189 1.47964 44 O 0.00007 -0.01296 1.41370 45 O 0.00010 0.01422 1.41364 46 Ru -0.00000 -0.00010 1.63237 47 Ru -0.00037 0.07516 -2.42566 48 Ru -0.00084 -0.01658 0.07169 49 Ru 0.00062 0.05709 -0.47544 50 Ru -0.00045 -0.01383 0.04489 51 Ru -0.00071 0.00869 0.02646 52 Ru -0.00312 0.16319 -0.01625 53 Ru 0.00046 0.16503 -0.05313 54 Ru 0.00003 -0.00431 1.62068 55 Ru -0.00036 0.00508 -2.38735 56 Ru -0.00161 -0.15776 0.34295 57 Ru 0.00051 0.20491 -0.24840 58 Ru -0.00040 0.03118 0.15026 59 Ru -0.00092 -0.00011 0.01348 60 Ru 0.00140 0.01363 0.15025 61 Ru 0.00001 0.00620 1.61907 62 Ru -0.00041 -0.08272 -2.42257 63 Ru -0.00115 0.13589 0.32525 64 Ru 0.00066 -0.23924 -0.29623 65 Ru -0.00062 -0.03390 -0.17937 66 Ru -0.00132 -0.00082 0.01504 67 O -0.05476 -0.04489 -0.03632 68 O 0.02713 -0.03962 -0.01693 69 Ti 0.00155 -0.12220 0.15369 70 Ti -0.00044 -0.10082 0.05477 71 Ti 0.00204 0.16955 -0.17574 72 O -0.01378 -0.01849 0.08983 73 O 0.00030 -0.02056 0.21596 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197141 -0.004329 20.141555 ( 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 -0.000904 0.048364 23.349136 ( 0.0000, 0.0000, 0.0000) 9 O 3.197158 -0.026247 22.836870 ( 0.0000, 0.0000, 0.0000) 10 O 1.244332 1.546595 21.407561 ( 0.0000, 0.0000, 0.0000) 11 O 5.149892 1.546225 21.407410 ( 0.0000, 0.0000, 0.0000) 12 O -0.000137 0.015176 25.994723 ( 0.0000, 0.0000, 0.0000) 13 O 4.426597 1.489091 24.778178 ( 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 3.196641 3.104832 20.180381 ( 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 -0.002796 3.052364 23.395295 ( 0.0000, 0.0000, 0.0000) 23 O 3.197398 3.098120 22.581244 ( 0.0000, 0.0000, 0.0000) 24 O 1.223111 4.673895 21.430017 ( 0.0000, 0.0000, 0.0000) 25 O 5.170824 4.673891 21.428650 ( 0.0000, 0.0000, 0.0000) 26 O -0.002035 3.033624 25.768072 ( 0.0000, 0.0000, 0.0000) 27 O 4.515303 4.710740 24.847815 ( 0.0000, 0.0000, 0.0000) 28 O 1.876574 4.710755 24.847778 ( 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 3.196844 6.222781 20.172819 ( 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 -0.002253 6.156744 23.435534 ( 0.0000, 0.0000, 0.0000) 38 O 3.197466 6.224883 22.557442 ( 0.0000, 0.0000, 0.0000) 39 O 1.234801 7.784839 21.435946 ( 0.0000, 0.0000, 0.0000) 40 O 5.159496 7.785074 21.435183 ( 0.0000, 0.0000, 0.0000) 41 O 4.513596 7.732010 24.784299 ( 0.0000, 0.0000, 0.0000) 42 O 1.879462 7.730087 24.782414 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000433 0.011466 21.358232 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197000 1.498900 21.488624 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196028 -0.008443 24.985329 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001175 1.481488 24.761989 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000753 3.110025 21.398104 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196933 4.662877 21.444579 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001559 4.546124 24.597356 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000804 6.231380 21.473288 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197026 7.823064 21.486379 ( 0.0000, 0.0000, 0.0000) 67 O 3.183772 -0.089910 26.660694 ( 0.0000, 0.0000, 0.0000) 68 O 1.966505 1.489943 24.775295 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196844 6.266827 25.187355 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196333 3.134782 25.197130 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000530 8.057601 24.666312 ( 0.0000, 0.0000, 0.0000) 72 O 3.191671 3.042062 26.827520 ( 0.0000, 0.0000, 0.0000) 73 O 3.197092 6.312496 26.830620 ( 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 17:04:34 -2.24 +inf -535.492524 3 1 iter: 2 17:05:36 -2.76 -2.79 -537.379053 3 1 iter: 3 17:06:37 -3.06 -1.99 -535.476796 3 1 iter: 4 17:07:39 -3.74 -2.74 -535.452884 3 1 iter: 5 17:08:41 -4.38 -3.01 -535.444904 3 1 iter: 6 17:09:43 -4.77 -3.26 -535.449014 2 1 iter: 7 17:10:45 -4.78 -3.13 -535.441019 3 1 iter: 8 17:11:47 -4.69 -3.35 -535.437366 2 1 iter: 9 17:12:49 -5.03 -3.56 -535.437946 2 1 iter: 10 17:13:51 -5.03 -3.55 -535.436462 2 1 iter: 11 17:14:52 -4.87 -3.79 -535.434777 3 1 iter: 12 17:15:55 -5.53 -3.54 -535.437195 2 1 iter: 13 17:16:56 -5.60 -3.75 -535.434870 2 1 iter: 14 17:17:58 -6.10 -3.62 -535.435173 2 1 iter: 15 17:19:00 -6.15 -3.83 -535.435034 2 1 iter: 16 17:20:01 -6.03 -3.76 -535.435892 2 1 iter: 17 17:21:03 -6.42 -4.27 -535.435884 2 1 iter: 18 17:22:05 -6.38 -4.29 -535.436466 2 1 iter: 19 17:23:07 -6.65 -4.30 -535.436517 2 1 iter: 20 17:24:10 -7.02 -4.29 -535.436059 2 1 iter: 21 17:25:11 -7.30 -4.42 -535.436347 2 1 iter: 22 17:26:13 -7.47 -4.53 -535.436295 2 1 Converged after 22 iterations. Dipole moment: (-56.283948, -41.938178, -0.648603) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.922625 Potential: -597.376239 External: +0.000000 XC: -397.923751 Entropy (-ST): -1.668820 Local: +24.775481 -------------------------- Free energy: -536.270705 Extrapolated: -535.436295 Dipole-layer corrected work functions: 5.683974, 7.651778 eV Fermi level: -6.66788 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76591 0.48479 0 335 -6.65289 0.30840 0 336 -6.63297 0.27574 0 337 -6.60314 0.22906 1 334 -6.73114 0.43539 1 335 -6.69232 0.37387 1 336 -6.66107 0.32200 1 337 -6.63386 0.27719 No gap Forces in eV/Ang: 0 O -0.00009 0.02715 -0.33220 1 O 0.00031 0.00026 0.51553 2 O -0.45257 -0.00688 -0.66155 3 O 0.45263 -0.00689 -0.66147 4 O -0.00000 -0.00173 0.00587 5 O -0.00019 0.01819 -0.01204 6 O -0.00463 0.03485 -0.05854 7 O 0.00408 0.03456 -0.06043 8 O -0.00398 -0.09771 0.18475 9 O 0.00198 -0.00679 -0.01301 10 O 0.00750 -0.01642 0.01249 11 O -0.01249 -0.01690 0.01028 12 O 0.00065 -0.07562 -0.15811 13 O 0.00946 0.06503 -0.01969 14 O -0.00009 -0.00268 -0.30410 15 O 0.00050 0.01371 0.55539 16 O -0.45444 -0.00239 -0.64278 17 O 0.45449 -0.00239 -0.64265 18 O 0.00228 -0.00308 0.00825 19 O -0.00010 -0.08601 0.17666 20 O -0.07122 -0.00588 -0.00929 21 O 0.07047 -0.00576 -0.01092 22 O 0.00311 0.12025 0.02508 23 O -0.00002 -0.00737 0.03050 24 O 0.02646 -0.03674 -0.00890 25 O -0.02698 -0.03545 -0.00667 26 O -0.00271 0.13216 0.07029 27 O -0.13921 -0.00377 0.04682 28 O 0.14369 0.00001 0.02990 29 O -0.00005 -0.03455 -0.32139 30 O 0.00037 -0.00500 0.54169 31 O -0.44902 0.00923 -0.66098 32 O 0.44913 0.00923 -0.66094 33 O -0.00092 -0.00776 0.01545 34 O -0.00024 0.01216 0.56102 35 O 0.00197 -0.02723 -0.07747 36 O -0.00252 -0.02702 -0.07912 37 O -0.00302 -0.02861 0.10959 38 O 0.00005 0.00834 -0.00860 39 O -0.01112 -0.00238 -0.02375 40 O 0.01005 -0.00234 -0.02390 41 O 0.08986 -0.09269 -0.01330 42 O -0.09731 -0.09524 -0.01954 43 O 0.00018 0.00254 1.47991 44 O 0.00007 -0.01329 1.41435 45 O 0.00011 0.01370 1.41385 46 Ru -0.00001 -0.00032 1.63201 47 Ru -0.00040 0.07507 -2.42437 48 Ru -0.00081 -0.01470 0.08620 49 Ru 0.00067 0.07098 -0.46959 50 Ru -0.00107 -0.02849 0.09393 51 Ru -0.00159 0.01851 -0.01924 52 Ru -0.00302 0.06601 0.01673 53 Ru 0.00230 0.18604 -0.05007 54 Ru 0.00002 -0.00387 1.61945 55 Ru -0.00038 0.00639 -2.38707 56 Ru -0.00177 -0.15981 0.36165 57 Ru 0.00066 0.19155 -0.25187 58 Ru -0.00058 0.04627 0.08774 59 Ru -0.00032 0.00466 0.01867 60 Ru 0.00020 -0.04674 -0.01791 61 Ru 0.00000 0.00604 1.61762 62 Ru -0.00047 -0.08357 -2.42128 63 Ru -0.00119 0.13692 0.32846 64 Ru 0.00070 -0.23350 -0.30917 65 Ru 0.00019 -0.00560 -0.11825 66 Ru -0.00111 -0.02478 0.02489 67 O -0.03549 -0.05283 0.00380 68 O -0.01018 0.07444 -0.03049 69 Ti 0.00212 -0.04922 0.12676 70 Ti -0.00058 -0.10426 0.07595 71 Ti 0.00291 0.27158 -0.16876 72 O -0.00649 -0.02932 0.05473 73 O -0.00212 -0.01286 0.10430 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197137 -0.004142 20.142641 ( 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 -0.001020 0.049981 23.352498 ( 0.0000, 0.0000, 0.0000) 9 O 3.197194 -0.027327 22.838781 ( 0.0000, 0.0000, 0.0000) 10 O 1.245405 1.546634 21.407022 ( 0.0000, 0.0000, 0.0000) 11 O 5.148713 1.546262 21.406888 ( 0.0000, 0.0000, 0.0000) 12 O -0.000124 0.022233 25.986777 ( 0.0000, 0.0000, 0.0000) 13 O 4.426440 1.488449 24.777639 ( 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 3.196637 3.104426 20.181898 ( 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 -0.002769 3.056037 23.400167 ( 0.0000, 0.0000, 0.0000) 23 O 3.197392 3.097956 22.582340 ( 0.0000, 0.0000, 0.0000) 24 O 1.223012 4.671360 21.430168 ( 0.0000, 0.0000, 0.0000) 25 O 5.170907 4.671392 21.428891 ( 0.0000, 0.0000, 0.0000) 26 O -0.002036 3.036740 25.772881 ( 0.0000, 0.0000, 0.0000) 27 O 4.510217 4.707712 24.848799 ( 0.0000, 0.0000, 0.0000) 28 O 1.881781 4.707775 24.848312 ( 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 3.196793 6.222694 20.173241 ( 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 -0.002292 6.155287 23.431129 ( 0.0000, 0.0000, 0.0000) 38 O 3.197465 6.225390 22.557017 ( 0.0000, 0.0000, 0.0000) 39 O 1.234179 7.785068 21.435411 ( 0.0000, 0.0000, 0.0000) 40 O 5.160050 7.785322 21.434576 ( 0.0000, 0.0000, 0.0000) 41 O 4.514402 7.732293 24.783357 ( 0.0000, 0.0000, 0.0000) 42 O 1.878495 7.730107 24.781369 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000458 0.011601 21.358309 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196960 1.498870 21.490104 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195922 -0.006453 24.983508 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001144 1.487867 24.761693 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000775 3.109877 21.402383 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196895 4.662806 21.445571 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001488 4.549503 24.603815 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000831 6.229878 21.467961 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196964 7.823167 21.487547 ( 0.0000, 0.0000, 0.0000) 67 O 3.181701 -0.092321 26.658756 ( 0.0000, 0.0000, 0.0000) 68 O 1.966693 1.489453 24.774470 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196906 6.263676 25.195880 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196307 3.131476 25.200693 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000447 8.060314 24.660267 ( 0.0000, 0.0000, 0.0000) 72 O 3.191125 3.040985 26.831296 ( 0.0000, 0.0000, 0.0000) 73 O 3.197033 6.311485 26.839233 ( 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 17:28:25 -2.58 +inf -535.538959 3 1 iter: 2 17:29:27 -2.41 -2.57 -544.713651 3 1 iter: 3 17:30:29 -2.62 -1.64 -535.468103 3 1 iter: 4 17:31:30 -3.39 -3.03 -535.460525 3 1 iter: 5 17:32:32 -3.90 -3.08 -535.449407 3 1 iter: 6 17:33:34 -4.33 -3.30 -535.446043 3 1 iter: 7 17:34:36 -4.81 -3.56 -535.446786 3 1 iter: 8 17:35:38 -4.82 -3.55 -535.443895 2 1 iter: 9 17:36:41 -5.29 -3.80 -535.444044 2 1 iter: 10 17:37:43 -5.48 -3.85 -535.445617 2 1 iter: 11 17:38:44 -5.51 -3.67 -535.442919 2 1 iter: 12 17:39:46 -5.42 -3.62 -535.442524 3 1 iter: 13 17:40:47 -5.76 -3.67 -535.443138 2 1 iter: 14 17:41:53 -6.19 -4.03 -535.443200 2 1 iter: 15 17:42:55 -6.55 -4.09 -535.443264 2 1 iter: 16 17:43:56 -6.48 -4.14 -535.444185 2 1 iter: 17 17:44:58 -6.77 -4.21 -535.443594 2 1 iter: 18 17:46:00 -7.06 -4.39 -535.443501 2 1 iter: 19 17:47:02 -6.82 -4.38 -535.443833 2 1 iter: 20 17:48:04 -6.81 -4.65 -535.444000 2 1 iter: 21 17:49:06 -7.04 -4.53 -535.443877 2 1 iter: 22 17:50:08 -7.39 -4.77 -535.443927 2 1 iter: 23 17:51:11 -7.76 -4.69 -535.443789 2 1 Converged after 23 iterations. Dipole moment: (-56.283122, -42.387584, -0.649440) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.783391 Potential: -597.263887 External: +0.000000 XC: -397.908076 Entropy (-ST): -1.669141 Local: +24.779354 -------------------------- Free energy: -536.278360 Extrapolated: -535.443789 Dipole-layer corrected work functions: 5.684086, 7.654432 eV Fermi level: -6.66926 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76711 0.48454 0 335 -6.65566 0.31070 0 336 -6.63374 0.27475 0 337 -6.60342 0.22741 1 334 -6.73306 0.43621 1 335 -6.69376 0.37396 1 336 -6.66247 0.32202 1 337 -6.63417 0.27544 No gap Forces in eV/Ang: 0 O -0.00010 0.02852 -0.33287 1 O 0.00031 0.00041 0.51707 2 O -0.45306 -0.00700 -0.66162 3 O 0.45313 -0.00701 -0.66154 4 O 0.00011 -0.00670 -0.00315 5 O -0.00016 0.01740 -0.01037 6 O -0.00546 0.03499 -0.05858 7 O 0.00490 0.03470 -0.06049 8 O -0.00392 -0.05072 0.04107 9 O 0.00262 0.00482 -0.03747 10 O -0.01659 -0.02284 0.03986 11 O 0.01156 -0.02312 0.03671 12 O 0.00118 -0.12135 -0.09835 13 O 0.02593 0.10498 -0.01716 14 O -0.00010 -0.00473 -0.30324 15 O 0.00048 0.01371 0.55757 16 O -0.45474 -0.00214 -0.64288 17 O 0.45479 -0.00214 -0.64275 18 O 0.00342 0.00159 -0.01747 19 O -0.00022 -0.08948 0.21062 20 O -0.07174 -0.00632 -0.00822 21 O 0.07095 -0.00625 -0.00992 22 O -0.00081 0.11813 -0.01924 23 O 0.00019 -0.00563 0.02086 24 O 0.03561 -0.00920 -0.01595 25 O -0.03732 -0.00860 -0.01512 26 O -0.00047 0.14960 0.05020 27 O -0.05777 0.00540 0.06954 28 O 0.06361 0.01237 0.06016 29 O -0.00005 -0.03590 -0.32180 30 O 0.00039 -0.00498 0.54387 31 O -0.44908 0.00906 -0.66116 32 O 0.44921 0.00907 -0.66112 33 O -0.00093 -0.00808 0.01589 34 O -0.00028 0.00514 0.54308 35 O 0.00081 -0.02685 -0.07641 36 O -0.00139 -0.02661 -0.07810 37 O -0.00306 -0.01584 0.16183 38 O 0.00008 0.00054 -0.01051 39 O -0.00408 -0.00667 -0.02327 40 O 0.00282 -0.00716 -0.02273 41 O 0.06423 -0.12038 0.00897 42 O -0.07261 -0.12182 0.00075 43 O 0.00020 0.00291 1.47900 44 O 0.00007 -0.01362 1.41380 45 O 0.00012 0.01367 1.41294 46 Ru -0.00001 -0.00046 1.63281 47 Ru -0.00041 0.07458 -2.42425 48 Ru -0.00077 -0.01515 0.09514 49 Ru 0.00068 0.07711 -0.46021 50 Ru -0.00165 -0.02163 0.07714 51 Ru -0.00211 0.02037 -0.03696 52 Ru -0.00351 -0.02799 0.02112 53 Ru 0.00231 0.16851 -0.02078 54 Ru 0.00001 -0.00386 1.61964 55 Ru -0.00040 0.00728 -2.38745 56 Ru -0.00173 -0.16025 0.37127 57 Ru 0.00073 0.17908 -0.25444 58 Ru -0.00115 0.02621 0.02840 59 Ru -0.00000 -0.00153 0.02180 60 Ru -0.00027 -0.00995 -0.07643 61 Ru -0.00000 0.00625 1.61773 62 Ru -0.00051 -0.08391 -2.42141 63 Ru -0.00124 0.13675 0.33123 64 Ru 0.00072 -0.22358 -0.31563 65 Ru 0.00005 -0.00095 -0.04129 66 Ru -0.00089 -0.02915 0.01891 67 O -0.01196 -0.04019 0.02479 68 O -0.02864 0.11718 -0.03081 69 Ti 0.00171 -0.00824 0.10107 70 Ti -0.00079 -0.08091 0.07048 71 Ti 0.00210 0.17674 -0.07270 72 O -0.00169 -0.03667 0.04910 73 O -0.00213 -0.01686 0.08238 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197136 -0.004139 20.143445 ( 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 -0.001194 0.050198 23.355746 ( 0.0000, 0.0000, 0.0000) 9 O 3.197284 -0.028060 22.839463 ( 0.0000, 0.0000, 0.0000) 10 O 1.245837 1.546170 21.407533 ( 0.0000, 0.0000, 0.0000) 11 O 5.148088 1.545793 21.407342 ( 0.0000, 0.0000, 0.0000) 12 O -0.000089 0.026000 25.978928 ( 0.0000, 0.0000, 0.0000) 13 O 4.426896 1.490129 24.776840 ( 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 3.196708 3.104147 20.182697 ( 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 -0.002782 3.061319 23.403577 ( 0.0000, 0.0000, 0.0000) 23 O 3.197392 3.097720 22.583613 ( 0.0000, 0.0000, 0.0000) 24 O 1.223656 4.669186 21.429950 ( 0.0000, 0.0000, 0.0000) 25 O 5.170208 4.669259 21.428754 ( 0.0000, 0.0000, 0.0000) 26 O -0.002026 3.042368 25.777775 ( 0.0000, 0.0000, 0.0000) 27 O 4.505212 4.705123 24.851005 ( 0.0000, 0.0000, 0.0000) 28 O 1.886999 4.705380 24.849989 ( 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 3.196731 6.222454 20.173908 ( 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 -0.002382 6.153697 23.430855 ( 0.0000, 0.0000, 0.0000) 38 O 3.197467 6.225784 22.556427 ( 0.0000, 0.0000, 0.0000) 39 O 1.233622 7.785113 21.434523 ( 0.0000, 0.0000, 0.0000) 40 O 5.160523 7.785370 21.433641 ( 0.0000, 0.0000, 0.0000) 41 O 4.516075 7.729842 24.782783 ( 0.0000, 0.0000, 0.0000) 42 O 1.876508 7.727401 24.780539 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000517 0.011291 21.359779 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196882 1.499256 21.490535 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195759 -0.005617 24.982344 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001074 1.496558 24.761203 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000821 3.110122 21.406278 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196864 4.662664 21.446875 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001429 4.552922 24.607718 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000855 6.228541 21.462948 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196895 7.822674 21.488856 ( 0.0000, 0.0000, 0.0000) 67 O 3.179835 -0.095069 26.657814 ( 0.0000, 0.0000, 0.0000) 68 O 1.966206 1.491497 24.773144 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196991 6.261002 25.204911 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196269 3.127219 25.205079 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000344 8.065796 24.653189 ( 0.0000, 0.0000, 0.0000) 72 O 3.190654 3.039292 26.835478 ( 0.0000, 0.0000, 0.0000) 73 O 3.196944 6.310263 26.848173 ( 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 17:53:23 -2.55 +inf -535.463406 3 1 iter: 2 17:54:26 -3.00 -2.95 -536.950035 3 1 iter: 3 17:55:28 -3.32 -2.04 -535.455835 3 1 iter: 4 17:56:30 -3.93 -3.13 -535.461576 3 1 iter: 5 17:57:32 -4.62 -3.11 -535.452632 3 1 iter: 6 17:58:34 -4.80 -3.49 -535.451588 2 1 iter: 7 17:59:35 -4.87 -3.57 -535.449716 2 1 iter: 8 18:00:37 -5.45 -3.78 -535.450421 2 1 iter: 9 18:01:39 -5.45 -3.77 -535.448626 2 1 iter: 10 18:02:42 -5.63 -3.59 -535.450445 2 1 iter: 11 18:03:44 -5.58 -3.93 -535.450051 2 1 iter: 12 18:04:46 -6.03 -4.03 -535.449735 2 1 iter: 13 18:05:48 -6.35 -4.20 -535.449655 2 1 iter: 14 18:06:50 -6.60 -4.26 -535.450153 2 1 iter: 15 18:07:52 -6.78 -4.28 -535.449509 2 1 iter: 16 18:08:54 -7.13 -4.23 -535.449806 2 1 iter: 17 18:09:56 -7.39 -4.50 -535.449865 2 1 iter: 18 18:10:59 -7.47 -4.59 -535.449809 2 1 Converged after 18 iterations. Dipole moment: (-56.272173, -42.366409, -0.653265) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.743320 Potential: -597.251845 External: +0.000000 XC: -397.892700 Entropy (-ST): -1.671002 Local: +24.786917 -------------------------- Free energy: -536.285310 Extrapolated: -535.449809 Dipole-layer corrected work functions: 5.684457, 7.666407 eV Fermi level: -6.67543 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77280 0.48390 0 335 -6.66236 0.31157 0 336 -6.63929 0.27375 0 337 -6.61016 0.22826 1 334 -6.73968 0.43687 1 335 -6.69983 0.37380 1 336 -6.66860 0.32195 1 337 -6.64047 0.27565 No gap Forces in eV/Ang: 0 O -0.00010 0.02977 -0.33428 1 O 0.00030 0.00139 0.51734 2 O -0.45363 -0.00702 -0.66152 3 O 0.45369 -0.00703 -0.66144 4 O -0.00011 -0.01127 -0.00577 5 O -0.00015 0.01721 0.00459 6 O -0.00600 0.03463 -0.05941 7 O 0.00545 0.03441 -0.06119 8 O -0.00373 0.08339 -0.13896 9 O 0.00220 0.01245 -0.03658 10 O -0.03706 -0.01794 0.06087 11 O 0.03396 -0.01802 0.05786 12 O 0.00149 -0.09307 -0.02054 13 O 0.02127 0.08136 -0.00484 14 O -0.00010 -0.00664 -0.30481 15 O 0.00043 0.01334 0.55861 16 O -0.45517 -0.00196 -0.64301 17 O 0.45524 -0.00195 -0.64289 18 O 0.00299 0.00774 -0.03196 19 O -0.00032 -0.09344 0.24428 20 O -0.07197 -0.00586 -0.00751 21 O 0.07117 -0.00594 -0.00923 22 O -0.00094 0.10620 -0.03340 23 O 0.00057 -0.00392 0.00212 24 O 0.02737 0.01676 -0.01670 25 O -0.02987 0.01683 -0.01764 26 O 0.00055 0.12482 0.02054 27 O 0.04606 -0.00013 0.07208 28 O -0.04580 0.00414 0.06799 29 O -0.00006 -0.03706 -0.32108 30 O 0.00041 -0.00481 0.54593 31 O -0.44935 0.00884 -0.66131 32 O 0.44948 0.00884 -0.66127 33 O -0.00104 -0.00860 0.00949 34 O -0.00031 -0.00309 0.51710 35 O -0.00028 -0.02722 -0.07582 36 O -0.00035 -0.02693 -0.07757 37 O -0.00323 0.00687 0.11694 38 O 0.00022 -0.00964 0.00042 39 O 0.00585 -0.01195 -0.01279 40 O -0.00764 -0.01314 -0.01263 41 O 0.00198 -0.09702 0.03287 42 O -0.00877 -0.10154 0.02379 43 O 0.00022 0.00316 1.47673 44 O 0.00007 -0.01363 1.41192 45 O 0.00013 0.01362 1.41055 46 Ru -0.00001 -0.00042 1.63345 47 Ru -0.00041 0.07407 -2.42642 48 Ru -0.00070 -0.01764 0.10366 49 Ru 0.00068 0.07874 -0.44873 50 Ru -0.00197 -0.00086 0.02724 51 Ru -0.00241 0.01364 -0.03949 52 Ru -0.00213 -0.09667 0.01487 53 Ru 0.00030 0.11067 0.02664 54 Ru 0.00001 -0.00396 1.61988 55 Ru -0.00041 0.00796 -2.39063 56 Ru -0.00156 -0.15899 0.37715 57 Ru 0.00078 0.16963 -0.25624 58 Ru -0.00200 -0.00719 -0.03574 59 Ru 0.00016 -0.01154 0.01571 60 Ru 0.00069 0.06764 -0.07044 61 Ru -0.00001 0.00639 1.61759 62 Ru -0.00055 -0.08427 -2.42399 63 Ru -0.00129 0.13534 0.33643 64 Ru 0.00076 -0.21229 -0.32001 65 Ru -0.00058 -0.00359 0.06366 66 Ru -0.00066 -0.01955 -0.00018 67 O 0.00345 -0.02179 0.01633 68 O -0.02278 0.08501 -0.01868 69 Ti 0.00092 0.02920 0.10045 70 Ti -0.00016 -0.04459 0.06319 71 Ti -0.00117 -0.03800 0.09005 72 O 0.00435 -0.04365 0.05999 73 O -0.00207 -0.00071 0.05304 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197133 -0.004330 20.143774 ( 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 -0.001353 0.051465 23.355410 ( 0.0000, 0.0000, 0.0000) 9 O 3.197368 -0.028235 22.839216 ( 0.0000, 0.0000, 0.0000) 10 O 1.245396 1.545642 21.408867 ( 0.0000, 0.0000, 0.0000) 11 O 5.148377 1.545259 21.408595 ( 0.0000, 0.0000, 0.0000) 12 O -0.000046 0.026767 25.974920 ( 0.0000, 0.0000, 0.0000) 13 O 4.427466 1.492273 24.776358 ( 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 3.196793 3.104141 20.182590 ( 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 -0.002788 3.065812 23.404890 ( 0.0000, 0.0000, 0.0000) 23 O 3.197402 3.097530 22.584296 ( 0.0000, 0.0000, 0.0000) 24 O 1.224419 4.668384 21.429572 ( 0.0000, 0.0000, 0.0000) 25 O 5.169376 4.668480 21.428399 ( 0.0000, 0.0000, 0.0000) 26 O -0.002017 3.047253 25.780568 ( 0.0000, 0.0000, 0.0000) 27 O 4.503478 4.703707 24.853291 ( 0.0000, 0.0000, 0.0000) 28 O 1.888834 4.704118 24.851916 ( 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 3.196680 6.222180 20.174400 ( 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 -0.002481 6.152837 23.432538 ( 0.0000, 0.0000, 0.0000) 38 O 3.197471 6.225814 22.556154 ( 0.0000, 0.0000, 0.0000) 39 O 1.233450 7.784935 21.433866 ( 0.0000, 0.0000, 0.0000) 40 O 5.160620 7.785173 21.432960 ( 0.0000, 0.0000, 0.0000) 41 O 4.516730 7.726829 24.783073 ( 0.0000, 0.0000, 0.0000) 42 O 1.875570 7.724168 24.780544 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000581 0.011115 21.360979 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196800 1.499664 21.490104 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195641 -0.006672 24.981954 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001037 1.502859 24.761387 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000879 3.110080 21.407597 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196851 4.662387 21.447811 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001382 4.556114 24.608620 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000879 6.227779 21.461501 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196848 7.822110 21.489508 ( 0.0000, 0.0000, 0.0000) 67 O 3.178905 -0.096872 26.657538 ( 0.0000, 0.0000, 0.0000) 68 O 1.965608 1.493855 24.772157 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197050 6.260159 25.211347 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196249 3.124280 25.208444 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000318 8.068343 24.650152 ( 0.0000, 0.0000, 0.0000) 72 O 3.190489 3.037658 26.838726 ( 0.0000, 0.0000, 0.0000) 73 O 3.196864 6.309682 26.853665 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:13:11 -2.93 +inf -535.510717 3 1 iter: 2 18:14:13 -2.91 -2.76 -538.925187 2 1 iter: 3 18:15:15 -3.09 -1.81 -535.487018 3 1 iter: 4 18:16:17 -3.84 -2.93 -535.456667 3 1 iter: 5 18:17:19 -4.45 -3.40 -535.456608 3 1 iter: 6 18:18:21 -4.82 -3.63 -535.456433 2 1 iter: 7 18:19:23 -5.31 -3.61 -535.453759 2 1 iter: 8 18:20:25 -5.53 -3.81 -535.453932 2 1 iter: 9 18:21:27 -5.78 -3.98 -535.454309 2 1 iter: 10 18:22:30 -5.87 -3.98 -535.453523 3 1 iter: 11 18:23:31 -6.00 -4.00 -535.453112 2 1 iter: 12 18:24:34 -6.26 -4.12 -535.453868 2 1 iter: 13 18:25:36 -6.68 -4.24 -535.453564 2 1 iter: 14 18:26:38 -6.90 -4.49 -535.453326 2 1 iter: 15 18:27:40 -7.11 -4.38 -535.453652 2 1 iter: 16 18:28:42 -7.52 -4.63 -535.453525 2 1 Converged after 16 iterations. Dipole moment: (-56.257702, -42.211710, -0.655402) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.600544 Potential: -597.153583 External: +0.000000 XC: -397.855351 Entropy (-ST): -1.672001 Local: +24.790865 -------------------------- Free energy: -536.289526 Extrapolated: -535.453525 Dipole-layer corrected work functions: 5.683917, 7.672350 eV Fermi level: -6.67813 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77562 0.48406 0 335 -6.66464 0.31088 0 336 -6.64166 0.27321 0 337 -6.61319 0.22874 1 334 -6.74250 0.43706 1 335 -6.70264 0.37398 1 336 -6.67133 0.32201 1 337 -6.64379 0.27664 No gap Forces in eV/Ang: 0 O -0.00009 0.02824 -0.33350 1 O 0.00029 0.00225 0.51807 2 O -0.45427 -0.00719 -0.66087 3 O 0.45433 -0.00720 -0.66079 4 O -0.00035 -0.00846 -0.00522 5 O -0.00017 0.01802 0.01759 6 O -0.00617 0.03414 -0.05860 7 O 0.00564 0.03400 -0.06022 8 O -0.00395 0.11439 -0.12767 9 O 0.00159 0.00739 -0.01933 10 O -0.02749 -0.00490 0.05150 11 O 0.02627 -0.00504 0.04975 12 O 0.00183 -0.05404 -0.01176 13 O -0.00224 0.03124 0.01061 14 O -0.00010 -0.00608 -0.30301 15 O 0.00037 0.01269 0.56045 16 O -0.45596 -0.00206 -0.64243 17 O 0.45604 -0.00205 -0.64230 18 O 0.00191 0.00547 -0.02431 19 O -0.00037 -0.09884 0.25267 20 O -0.07231 -0.00537 -0.00747 21 O 0.07150 -0.00559 -0.00916 22 O -0.00033 0.09486 -0.03718 23 O 0.00063 -0.00032 -0.01317 24 O 0.00996 0.01988 -0.01270 25 O -0.01264 0.02028 -0.01469 26 O -0.00174 0.08931 0.01222 27 O 0.06370 0.00596 0.06674 28 O -0.06577 0.00813 0.06344 29 O -0.00008 -0.03770 -0.31981 30 O 0.00043 -0.00422 0.54829 31 O -0.44997 0.00905 -0.66065 32 O 0.45011 0.00905 -0.66061 33 O -0.00127 -0.00977 0.00388 34 O -0.00032 -0.00777 0.51583 35 O -0.00127 -0.02766 -0.07542 36 O 0.00062 -0.02734 -0.07723 37 O -0.00281 0.02809 0.06385 38 O 0.00024 -0.01479 0.00319 39 O 0.00587 -0.01202 -0.00190 40 O -0.00794 -0.01333 -0.00298 41 O -0.00909 -0.06463 0.03986 42 O 0.00489 -0.07599 0.03041 43 O 0.00022 0.00338 1.47904 44 O 0.00008 -0.01407 1.41452 45 O 0.00014 0.01400 1.41318 46 Ru -0.00001 -0.00024 1.63562 47 Ru -0.00040 0.07343 -2.42334 48 Ru -0.00063 -0.01933 0.10803 49 Ru 0.00071 0.07849 -0.44198 50 Ru -0.00188 -0.00705 -0.01966 51 Ru -0.00187 0.00680 -0.03297 52 Ru -0.00188 -0.06769 -0.01677 53 Ru -0.00082 0.02669 0.03318 54 Ru 0.00000 -0.00444 1.62201 55 Ru -0.00042 0.00798 -2.38733 56 Ru -0.00136 -0.15843 0.37613 57 Ru 0.00084 0.16456 -0.25403 58 Ru -0.00189 -0.00051 -0.05481 59 Ru -0.00016 -0.01414 0.01108 60 Ru 0.00042 0.08648 -0.04719 61 Ru -0.00001 0.00670 1.61998 62 Ru -0.00057 -0.08392 -2.42078 63 Ru -0.00136 0.13409 0.34259 64 Ru 0.00081 -0.20441 -0.31750 65 Ru -0.00099 0.00293 0.09066 66 Ru -0.00064 -0.01190 -0.00983 67 O 0.00696 -0.01175 0.01586 68 O 0.00042 0.03019 -0.00311 69 Ti 0.00047 0.00136 0.07038 70 Ti 0.00056 -0.01013 0.05555 71 Ti -0.00264 -0.07781 0.12320 72 O 0.00595 -0.04335 0.06820 73 O -0.00661 0.00763 0.06073 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197118 -0.004720 20.144250 ( 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 -0.001681 0.055523 23.353259 ( 0.0000, 0.0000, 0.0000) 9 O 3.197518 -0.028540 22.838879 ( 0.0000, 0.0000, 0.0000) 10 O 1.244364 1.544935 21.411729 ( 0.0000, 0.0000, 0.0000) 11 O 5.149175 1.544539 21.411320 ( 0.0000, 0.0000, 0.0000) 12 O 0.000058 0.028133 25.968665 ( 0.0000, 0.0000, 0.0000) 13 O 4.428009 1.495460 24.776014 ( 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 3.196942 3.104163 20.182186 ( 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 -0.002791 3.074341 23.406522 ( 0.0000, 0.0000, 0.0000) 23 O 3.197428 3.097284 22.584954 ( 0.0000, 0.0000, 0.0000) 24 O 1.225508 4.667521 21.428837 ( 0.0000, 0.0000, 0.0000) 25 O 5.168127 4.667668 21.427652 ( 0.0000, 0.0000, 0.0000) 26 O -0.002080 3.055870 25.785162 ( 0.0000, 0.0000, 0.0000) 27 O 4.502102 4.701633 24.858029 ( 0.0000, 0.0000, 0.0000) 28 O 1.890319 4.702291 24.856023 ( 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 3.196574 6.221573 20.175169 ( 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 -0.002681 6.152039 23.435286 ( 0.0000, 0.0000, 0.0000) 38 O 3.197483 6.225539 22.555785 ( 0.0000, 0.0000, 0.0000) 39 O 1.233267 7.784478 21.432948 ( 0.0000, 0.0000, 0.0000) 40 O 5.160643 7.784662 21.431964 ( 0.0000, 0.0000, 0.0000) 41 O 4.517247 7.721281 24.784425 ( 0.0000, 0.0000, 0.0000) 42 O 1.874564 7.717960 24.781270 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000713 0.010597 21.361729 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196647 1.500288 21.489020 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195425 -0.009093 24.980490 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001008 1.511944 24.762367 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001002 3.110077 21.408344 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196820 4.661683 21.449458 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001307 4.563025 24.609551 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000940 6.226749 21.461170 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196762 7.821124 21.490299 ( 0.0000, 0.0000, 0.0000) 67 O 3.177566 -0.099865 26.657166 ( 0.0000, 0.0000, 0.0000) 68 O 1.964981 1.497290 24.770778 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197146 6.258478 25.222439 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196237 3.120014 25.214712 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000342 8.071372 24.646598 ( 0.0000, 0.0000, 0.0000) 72 O 3.190341 3.034317 26.845231 ( 0.0000, 0.0000, 0.0000) 73 O 3.196545 6.308999 26.863622 ( 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 18:30:53 -2.51 +inf -535.462557 3 1 iter: 2 18:31:56 -3.23 -3.14 -535.817022 3 1 iter: 3 18:32:58 -3.68 -2.36 -535.473911 3 1 iter: 4 18:34:00 -4.23 -2.88 -535.464784 3 1 iter: 5 18:35:02 -4.79 -3.24 -535.464217 3 1 iter: 6 18:36:04 -4.95 -3.34 -535.460257 2 1 iter: 7 18:37:06 -5.10 -3.58 -535.460109 2 1 iter: 8 18:38:08 -5.50 -3.62 -535.458434 2 1 iter: 9 18:39:10 -5.79 -3.86 -535.460492 2 1 iter: 10 18:40:12 -5.36 -3.62 -535.457863 2 1 iter: 11 18:41:13 -5.65 -3.92 -535.457913 2 1 iter: 12 18:42:15 -6.12 -4.02 -535.457821 2 1 iter: 13 18:43:17 -6.43 -3.94 -535.458528 2 1 iter: 14 18:44:19 -6.64 -4.43 -535.458113 2 1 iter: 15 18:45:21 -6.67 -4.20 -535.458621 2 1 iter: 16 18:46:23 -7.23 -4.55 -535.458459 2 1 iter: 17 18:47:24 -6.92 -4.59 -535.458789 2 1 iter: 18 18:48:26 -7.05 -4.42 -535.458713 2 1 iter: 19 18:49:28 -7.39 -4.58 -535.458730 2 1 iter: 20 18:50:30 -7.44 -4.60 -535.458419 2 1 Converged after 20 iterations. Dipole moment: (-56.220768, -42.023537, -0.658408) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.948406 Potential: -596.627874 External: +0.000000 XC: -397.738685 Entropy (-ST): -1.673213 Local: +24.796341 -------------------------- Free energy: -536.295025 Extrapolated: -535.458419 Dipole-layer corrected work functions: 5.684350, 7.681902 eV Fermi level: -6.68313 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78025 0.48358 0 335 -6.66909 0.30998 0 336 -6.64585 0.27192 0 337 -6.61796 0.22841 1 334 -6.74763 0.43726 1 335 -6.70757 0.37387 1 336 -6.67637 0.32208 1 337 -6.64910 0.27717 No gap Forces in eV/Ang: 0 O -0.00009 0.02584 -0.33471 1 O 0.00027 0.00376 0.51688 2 O -0.45345 -0.00737 -0.66159 3 O 0.45350 -0.00739 -0.66152 4 O -0.00048 -0.00469 -0.00579 5 O -0.00028 0.01499 0.02099 6 O -0.00608 0.03316 -0.05879 7 O 0.00557 0.03309 -0.06033 8 O -0.00371 0.11724 -0.07074 9 O 0.00116 0.00193 -0.00221 10 O -0.00790 0.01415 0.02580 11 O 0.00999 0.01410 0.02693 12 O 0.00260 -0.03352 0.02129 13 O -0.02604 -0.02827 0.03176 14 O -0.00011 -0.00472 -0.30352 15 O 0.00026 0.01161 0.56039 16 O -0.45541 -0.00225 -0.64313 17 O 0.45550 -0.00223 -0.64301 18 O 0.00037 0.00131 -0.01455 19 O -0.00064 -0.10712 0.25830 20 O -0.07195 -0.00523 -0.00839 21 O 0.07109 -0.00556 -0.01014 22 O 0.00315 0.04112 -0.04237 23 O 0.00044 0.00054 -0.02576 24 O -0.00943 0.02467 -0.00621 25 O 0.00644 0.02520 -0.01002 26 O -0.00209 0.00182 -0.03871 27 O 0.07234 0.02261 0.05851 28 O -0.07199 0.02304 0.05968 29 O -0.00009 -0.03982 -0.32203 30 O 0.00048 -0.00320 0.54930 31 O -0.44927 0.00934 -0.66129 32 O 0.44941 0.00934 -0.66124 33 O -0.00179 -0.01037 -0.00165 34 O -0.00027 -0.01227 0.51645 35 O -0.00205 -0.02774 -0.07527 36 O 0.00131 -0.02744 -0.07721 37 O -0.00159 0.05967 -0.00226 38 O 0.00008 -0.02173 0.00445 39 O 0.00712 -0.01108 0.01218 40 O -0.00951 -0.01196 0.00936 41 O 0.00310 -0.02587 0.03943 42 O -0.01000 -0.04289 0.02660 43 O 0.00022 0.00363 1.47692 44 O 0.00009 -0.01450 1.41309 45 O 0.00014 0.01450 1.41182 46 Ru -0.00002 -0.00009 1.63401 47 Ru -0.00040 0.07276 -2.42522 48 Ru -0.00047 -0.02281 0.11036 49 Ru 0.00072 0.07777 -0.44340 50 Ru -0.00159 0.00100 -0.03676 51 Ru -0.00040 -0.00579 -0.00610 52 Ru -0.00088 -0.01760 -0.01374 53 Ru -0.00245 0.00067 0.01579 54 Ru -0.00001 -0.00499 1.62073 55 Ru -0.00045 0.00780 -2.38935 56 Ru -0.00084 -0.15699 0.37126 57 Ru 0.00092 0.16205 -0.25346 58 Ru -0.00116 0.01092 -0.04946 59 Ru -0.00063 -0.00370 -0.00729 60 Ru 0.00005 0.05601 0.00188 61 Ru -0.00002 0.00698 1.61885 62 Ru -0.00060 -0.08357 -2.42263 63 Ru -0.00158 0.13191 0.34876 64 Ru 0.00092 -0.19630 -0.31652 65 Ru -0.00137 0.01343 0.08072 66 Ru -0.00055 -0.01052 -0.02902 67 O 0.01341 0.00437 -0.02138 68 O 0.01856 -0.01960 0.01358 69 Ti -0.00111 -0.03744 0.04718 70 Ti 0.00164 0.03481 0.04980 71 Ti -0.00254 -0.09869 0.14172 72 O 0.00312 -0.03362 0.06678 73 O -0.01743 -0.00370 0.12577 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.197094 -0.005164 20.144610 ( 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 -0.002075 0.061170 23.350788 ( 0.0000, 0.0000, 0.0000) 9 O 3.197689 -0.028802 22.838477 ( 0.0000, 0.0000, 0.0000) 10 O 1.243319 1.544599 21.414833 ( 0.0000, 0.0000, 0.0000) 11 O 5.150043 1.544190 21.414325 ( 0.0000, 0.0000, 0.0000) 12 O 0.000212 0.029248 25.963159 ( 0.0000, 0.0000, 0.0000) 13 O 4.428029 1.497876 24.776320 ( 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 3.197088 3.104185 20.181576 ( 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 -0.002705 3.083195 23.407603 ( 0.0000, 0.0000, 0.0000) 23 O 3.197460 3.097036 22.585109 ( 0.0000, 0.0000, 0.0000) 24 O 1.226332 4.667118 21.428045 ( 0.0000, 0.0000, 0.0000) 25 O 5.167092 4.667327 21.426769 ( 0.0000, 0.0000, 0.0000) 26 O -0.002176 3.063788 25.788520 ( 0.0000, 0.0000, 0.0000) 27 O 4.501888 4.699988 24.863577 ( 0.0000, 0.0000, 0.0000) 28 O 1.890696 4.700888 24.860992 ( 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 3.196433 6.220782 20.175873 ( 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 -0.002893 6.152285 23.437491 ( 0.0000, 0.0000, 0.0000) 38 O 3.197494 6.224849 22.555466 ( 0.0000, 0.0000, 0.0000) 39 O 1.233214 7.783836 21.432320 ( 0.0000, 0.0000, 0.0000) 40 O 5.160496 7.783955 21.431200 ( 0.0000, 0.0000, 0.0000) 41 O 4.517667 7.715551 24.786326 ( 0.0000, 0.0000, 0.0000) 42 O 1.873493 7.711254 24.782297 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000869 0.010180 21.362074 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196499 1.500726 21.488006 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195200 -0.011543 24.979118 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001029 1.520956 24.763269 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001138 3.110262 21.408286 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196776 4.661032 21.450849 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001234 4.570750 24.610878 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001026 6.226034 21.462033 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196668 7.819927 21.490468 ( 0.0000, 0.0000, 0.0000) 67 O 3.176504 -0.102657 26.656030 ( 0.0000, 0.0000, 0.0000) 68 O 1.964700 1.500209 24.769700 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197212 6.255974 25.234242 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196260 3.116619 25.221789 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000403 8.072721 24.645272 ( 0.0000, 0.0000, 0.0000) 72 O 3.190219 3.030488 26.852784 ( 0.0000, 0.0000, 0.0000) 73 O 3.195849 6.308127 26.876134 ( 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 18:52:41 -2.49 +inf -535.479959 3 1 iter: 2 18:53:43 -3.25 -2.96 -535.740274 3 1 iter: 3 18:54:46 -3.56 -2.33 -535.579641 3 1 iter: 4 18:55:47 -4.12 -2.64 -535.467027 3 1 iter: 5 18:56:49 -4.77 -3.37 -535.469373 3 1 iter: 6 18:57:51 -4.75 -3.31 -535.465415 2 1 iter: 7 18:58:53 -5.01 -3.53 -535.465281 2 1 iter: 8 18:59:55 -5.32 -3.54 -535.462045 2 1 iter: 9 19:00:57 -5.70 -3.53 -535.463632 2 1 iter: 10 19:02:00 -5.71 -3.74 -535.463400 2 1 iter: 11 19:03:01 -5.28 -3.89 -535.461618 2 1 iter: 12 19:04:04 -5.95 -3.76 -535.462062 2 1 iter: 13 19:05:05 -6.18 -3.97 -535.462749 2 1 iter: 14 19:06:07 -6.39 -4.36 -535.462132 2 1 iter: 15 19:07:10 -6.56 -4.05 -535.462771 2 1 iter: 16 19:08:11 -6.94 -4.50 -535.462745 2 1 iter: 17 19:09:13 -7.29 -4.60 -535.462544 2 1 iter: 18 19:10:15 -7.21 -4.50 -535.462685 2 1 iter: 19 19:11:17 -7.11 -4.71 -535.462780 2 1 iter: 20 19:12:19 -7.42 -4.71 -535.462582 2 1 Converged after 20 iterations. Dipole moment: (-56.181183, -41.929583, -0.660772) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.135074 Potential: -595.981824 External: +0.000000 XC: -397.580751 Entropy (-ST): -1.673150 Local: +24.801494 -------------------------- Free energy: -536.299157 Extrapolated: -535.462582 Dipole-layer corrected work functions: 5.684366, 7.689091 eV Fermi level: -6.68673 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78363 0.48329 0 335 -6.67237 0.30944 0 336 -6.64876 0.27080 0 337 -6.62029 0.22651 1 334 -6.75149 0.43764 1 335 -6.71114 0.37383 1 336 -6.67999 0.32210 1 337 -6.65212 0.27623 No gap Forces in eV/Ang: 0 O -0.00009 0.02363 -0.33501 1 O 0.00026 0.00444 0.51670 2 O -0.45319 -0.00719 -0.66164 3 O 0.45323 -0.00721 -0.66158 4 O -0.00066 -0.00033 -0.00554 5 O -0.00040 0.01315 0.02668 6 O -0.00595 0.03212 -0.05808 7 O 0.00548 0.03215 -0.05947 8 O 0.00048 0.07316 0.01617 9 O 0.00019 -0.00835 0.01519 10 O 0.01474 0.02866 -0.01356 11 O -0.01003 0.02952 -0.01011 12 O 0.00318 -0.00094 0.04914 13 O -0.04341 -0.06576 0.04580 14 O -0.00012 -0.00335 -0.30364 15 O 0.00015 0.01166 0.56087 16 O -0.45549 -0.00224 -0.64322 17 O 0.45559 -0.00221 -0.64310 18 O -0.00149 -0.00298 -0.00136 19 O -0.00093 -0.11677 0.26222 20 O -0.07165 -0.00464 -0.00906 21 O 0.07073 -0.00519 -0.01085 22 O 0.00080 -0.04886 -0.04580 23 O 0.00051 0.00172 -0.03035 24 O -0.02608 0.02847 0.00033 25 O 0.02318 0.02881 -0.00558 26 O 0.00070 -0.05365 -0.07771 27 O 0.05996 0.04048 0.04703 28 O -0.05673 0.03625 0.05421 29 O -0.00011 -0.04200 -0.32217 30 O 0.00055 -0.00279 0.55053 31 O -0.44918 0.00909 -0.66131 32 O 0.44934 0.00909 -0.66125 33 O -0.00223 -0.00987 -0.01183 34 O -0.00023 -0.01651 0.51725 35 O -0.00292 -0.02835 -0.07457 36 O 0.00208 -0.02801 -0.07667 37 O -0.00109 0.08399 -0.06131 38 O 0.00013 -0.02277 0.01359 39 O 0.00734 -0.00477 0.02387 40 O -0.00961 -0.00504 0.01979 41 O 0.01012 0.01882 0.02701 42 O -0.02336 0.01207 0.01249 43 O 0.00023 0.00313 1.47662 44 O 0.00010 -0.01336 1.41295 45 O 0.00014 0.01420 1.41148 46 Ru -0.00002 -0.00047 1.63405 47 Ru -0.00038 0.07284 -2.42422 48 Ru -0.00035 -0.02548 0.11236 49 Ru 0.00081 0.07703 -0.44481 50 Ru -0.00029 0.01159 -0.03425 51 Ru 0.00099 -0.01628 0.02098 52 Ru -0.00205 0.03119 -0.04660 53 Ru -0.00368 -0.05301 -0.00225 54 Ru -0.00002 -0.00428 1.62118 55 Ru -0.00049 0.00798 -2.39062 56 Ru -0.00043 -0.15530 0.36631 57 Ru 0.00104 0.16559 -0.25148 58 Ru 0.00013 0.02336 -0.03125 59 Ru -0.00145 -0.00019 -0.02548 60 Ru 0.00097 -0.00485 0.03713 61 Ru -0.00002 0.00651 1.61932 62 Ru -0.00064 -0.08422 -2.42245 63 Ru -0.00180 0.12898 0.35446 64 Ru 0.00104 -0.19420 -0.31505 65 Ru -0.00168 0.02155 0.05624 66 Ru -0.00076 -0.00555 -0.03426 67 O 0.01810 0.01372 -0.02237 68 O 0.03353 -0.05149 0.02726 69 Ti -0.00286 -0.03905 0.08393 70 Ti 0.00065 0.06609 0.06419 71 Ti -0.00266 -0.04585 0.10338 72 O -0.00679 -0.04162 0.04936 73 O -0.01471 0.01045 0.16074 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.197067 -0.005458 20.144850 ( 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 -0.002319 0.066344 23.348967 ( 0.0000, 0.0000, 0.0000) 9 O 3.197803 -0.029279 22.838768 ( 0.0000, 0.0000, 0.0000) 10 O 1.242829 1.544878 21.416683 ( 0.0000, 0.0000, 0.0000) 11 O 5.150495 1.544477 21.416174 ( 0.0000, 0.0000, 0.0000) 12 O 0.000371 0.030964 25.960490 ( 0.0000, 0.0000, 0.0000) 13 O 4.427422 1.498446 24.777308 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197156 3.104109 20.181241 ( 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 -0.002665 3.087995 23.407979 ( 0.0000, 0.0000, 0.0000) 23 O 3.197490 3.096906 22.584774 ( 0.0000, 0.0000, 0.0000) 24 O 1.226401 4.667381 21.427553 ( 0.0000, 0.0000, 0.0000) 25 O 5.166829 4.667634 21.426111 ( 0.0000, 0.0000, 0.0000) 26 O -0.002211 3.068092 25.789709 ( 0.0000, 0.0000, 0.0000) 27 O 4.503035 4.699438 24.868293 ( 0.0000, 0.0000, 0.0000) 28 O 1.889738 4.700417 24.865461 ( 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 3.196297 6.220120 20.176139 ( 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 -0.003059 6.153627 23.437292 ( 0.0000, 0.0000, 0.0000) 38 O 3.197504 6.224018 22.555478 ( 0.0000, 0.0000, 0.0000) 39 O 1.233304 7.783391 21.432297 ( 0.0000, 0.0000, 0.0000) 40 O 5.160229 7.783464 21.431013 ( 0.0000, 0.0000, 0.0000) 41 O 4.517726 7.711977 24.788258 ( 0.0000, 0.0000, 0.0000) 42 O 1.872736 7.706953 24.783384 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000976 0.010259 21.361401 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196416 1.500654 21.487908 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195007 -0.013160 24.977120 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001108 1.526119 24.764158 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001226 3.110554 21.407543 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196718 4.660572 21.451410 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001162 4.576111 24.612578 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001116 6.225871 21.463702 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196587 7.819075 21.490133 ( 0.0000, 0.0000, 0.0000) 67 O 3.176055 -0.104452 26.654533 ( 0.0000, 0.0000, 0.0000) 68 O 1.964960 1.501370 24.769437 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197204 6.253968 25.244392 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196278 3.115542 25.227952 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000489 8.073416 24.644733 ( 0.0000, 0.0000, 0.0000) 72 O 3.189962 3.027099 26.858837 ( 0.0000, 0.0000, 0.0000) 73 O 3.195165 6.307714 26.887634 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:14:31 -2.74 +inf -535.484748 3 1 iter: 2 19:15:34 -3.37 -2.97 -535.945867 3 1 iter: 3 19:16:36 -3.60 -2.22 -535.546917 3 1 iter: 4 19:17:38 -4.21 -2.75 -535.470892 3 1 iter: 5 19:18:40 -4.89 -3.45 -535.471108 3 1 iter: 6 19:19:42 -4.82 -3.42 -535.470563 3 1 iter: 7 19:20:44 -5.19 -3.45 -535.467967 2 1 iter: 8 19:21:46 -5.50 -3.67 -535.466417 2 1 iter: 9 19:22:49 -5.76 -3.93 -535.467202 2 1 iter: 10 19:23:50 -5.48 -3.83 -535.465052 2 1 iter: 11 19:24:53 -6.00 -3.84 -535.465900 2 1 iter: 12 19:25:54 -6.19 -4.21 -535.465544 2 1 iter: 13 19:26:56 -6.56 -4.14 -535.465682 2 1 iter: 14 19:27:58 -6.71 -4.36 -535.465858 2 1 iter: 15 19:29:00 -6.67 -4.64 -535.466071 2 1 iter: 16 19:30:02 -7.39 -4.58 -535.465691 2 1 iter: 17 19:31:04 -7.23 -4.49 -535.466026 2 1 iter: 18 19:32:07 -7.45 -4.65 -535.465864 2 1 Converged after 18 iterations. Dipole moment: (-56.154778, -42.007541, -0.661831) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.450476 Potential: -595.435654 External: +0.000000 XC: -397.448888 Entropy (-ST): -1.671984 Local: +24.804195 -------------------------- Free energy: -536.301856 Extrapolated: -535.465864 Dipole-layer corrected work functions: 5.684241, 7.692179 eV Fermi level: -6.68821 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78517 0.48336 0 335 -6.67385 0.30944 0 336 -6.64977 0.27005 0 337 -6.62035 0.22438 1 334 -6.75313 0.43789 1 335 -6.71274 0.37402 1 336 -6.68150 0.32215 1 337 -6.65245 0.27436 No gap Forces in eV/Ang: 0 O -0.00010 0.02247 -0.33532 1 O 0.00026 0.00448 0.51661 2 O -0.45305 -0.00724 -0.66171 3 O 0.45309 -0.00727 -0.66165 4 O -0.00068 0.00262 -0.00470 5 O -0.00050 0.01192 0.02136 6 O -0.00594 0.03143 -0.05747 7 O 0.00546 0.03150 -0.05884 8 O 0.00163 0.00761 0.08078 9 O -0.00056 -0.01475 0.01773 10 O 0.02605 0.02856 -0.04043 11 O -0.02153 0.03016 -0.03689 12 O 0.00353 -0.00902 0.05001 13 O -0.03838 -0.05121 0.04652 14 O -0.00013 -0.00252 -0.30358 15 O 0.00010 0.01150 0.56115 16 O -0.45555 -0.00234 -0.64326 17 O 0.45567 -0.00230 -0.64314 18 O -0.00240 -0.00883 0.00400 19 O -0.00110 -0.12277 0.25977 20 O -0.07137 -0.00467 -0.00968 21 O 0.07037 -0.00540 -0.01155 22 O -0.00261 -0.04097 -0.02574 23 O 0.00062 0.00300 -0.02740 24 O -0.02659 0.02549 0.00218 25 O 0.02377 0.02535 -0.00486 26 O 0.00450 -0.07881 -0.06815 27 O 0.01297 0.05947 0.05758 28 O -0.01197 0.05290 0.05893 29 O -0.00013 -0.04333 -0.32228 30 O 0.00062 -0.00231 0.55095 31 O -0.44919 0.00923 -0.66131 32 O 0.44936 0.00923 -0.66124 33 O -0.00283 -0.00687 -0.01685 34 O -0.00019 -0.01704 0.52252 35 O -0.00331 -0.02842 -0.07403 36 O 0.00238 -0.02802 -0.07629 37 O -0.00319 0.06965 -0.04540 38 O 0.00010 -0.01805 0.00914 39 O 0.00349 0.00432 0.02629 40 O -0.00573 0.00485 0.02175 41 O 0.02578 0.03034 0.02088 42 O -0.04171 0.03000 0.01073 43 O 0.00022 0.00294 1.47680 44 O 0.00012 -0.01327 1.41350 45 O 0.00015 0.01450 1.41202 46 Ru -0.00003 -0.00055 1.63396 47 Ru -0.00038 0.07270 -2.42367 48 Ru -0.00030 -0.02552 0.11247 49 Ru 0.00093 0.07689 -0.44920 50 Ru 0.00091 0.01662 -0.00427 51 Ru 0.00228 -0.01829 0.03303 52 Ru -0.00392 0.05674 -0.03275 53 Ru -0.00416 -0.08948 -0.01859 54 Ru -0.00003 -0.00438 1.62127 55 Ru -0.00053 0.00776 -2.39034 56 Ru -0.00019 -0.15585 0.36404 57 Ru 0.00113 0.17062 -0.25075 58 Ru 0.00126 0.03274 -0.00508 59 Ru -0.00179 0.00496 -0.03148 60 Ru 0.00197 -0.06563 0.01781 61 Ru -0.00002 0.00659 1.61932 62 Ru -0.00067 -0.08391 -2.42200 63 Ru -0.00201 0.12757 0.35518 64 Ru 0.00114 -0.19671 -0.31493 65 Ru -0.00174 0.03264 0.01069 66 Ru -0.00079 -0.00834 -0.02498 67 O 0.01750 0.01259 -0.03450 68 O 0.03275 -0.04141 0.03246 69 Ti -0.00436 -0.01903 0.11139 70 Ti 0.00013 0.06214 0.05030 71 Ti -0.00333 0.01057 0.07403 72 O -0.03502 -0.03977 0.03862 73 O 0.00147 0.01168 0.04460 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.197042 -0.005572 20.144515 ( 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 -0.002354 0.068252 23.349154 ( 0.0000, 0.0000, 0.0000) 9 O 3.197827 -0.029403 22.838609 ( 0.0000, 0.0000, 0.0000) 10 O 1.242884 1.545653 21.416719 ( 0.0000, 0.0000, 0.0000) 11 O 5.150561 1.545288 21.416286 ( 0.0000, 0.0000, 0.0000) 12 O 0.000507 0.029718 25.963072 ( 0.0000, 0.0000, 0.0000) 13 O 4.426328 1.497507 24.778891 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197131 3.104034 20.180747 ( 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 -0.002679 3.087815 23.406141 ( 0.0000, 0.0000, 0.0000) 23 O 3.197517 3.096960 22.583652 ( 0.0000, 0.0000, 0.0000) 24 O 1.225821 4.668783 21.427374 ( 0.0000, 0.0000, 0.0000) 25 O 5.167276 4.669044 21.425689 ( 0.0000, 0.0000, 0.0000) 26 O -0.002145 3.066979 25.786991 ( 0.0000, 0.0000, 0.0000) 27 O 4.505337 4.701254 24.870881 ( 0.0000, 0.0000, 0.0000) 28 O 1.887502 4.702101 24.868118 ( 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 3.196198 6.219712 20.175742 ( 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 -0.003174 6.156103 23.437153 ( 0.0000, 0.0000, 0.0000) 38 O 3.197510 6.223116 22.555799 ( 0.0000, 0.0000, 0.0000) 39 O 1.233614 7.783208 21.433057 ( 0.0000, 0.0000, 0.0000) 40 O 5.159820 7.783267 21.431627 ( 0.0000, 0.0000, 0.0000) 41 O 4.517793 7.711294 24.789658 ( 0.0000, 0.0000, 0.0000) 42 O 1.872092 7.706003 24.784239 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000994 0.010596 21.361050 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196444 1.500220 21.488125 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194888 -0.013090 24.976309 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001241 1.524282 24.764119 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001229 3.111368 21.405822 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196668 4.660530 21.450637 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001114 4.576308 24.612129 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001181 6.226918 21.466269 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196558 7.818544 21.489024 ( 0.0000, 0.0000, 0.0000) 67 O 3.176875 -0.104101 26.653697 ( 0.0000, 0.0000, 0.0000) 68 O 1.965768 1.500847 24.770285 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197091 6.253550 25.248121 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196303 3.117554 25.230406 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000621 8.072462 24.648130 ( 0.0000, 0.0000, 0.0000) 72 O 3.189344 3.025234 26.860974 ( 0.0000, 0.0000, 0.0000) 73 O 3.194872 6.308109 26.890927 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:34:19 -3.32 +inf -535.496978 3 1 iter: 2 19:35:21 -3.25 -2.95 -536.952324 3 1 iter: 3 19:36:23 -3.43 -1.99 -535.486297 3 1 iter: 4 19:37:25 -4.22 -3.18 -535.473040 3 1 iter: 5 19:38:27 -4.84 -3.60 -535.472428 2 1 iter: 6 19:39:29 -5.17 -3.67 -535.471509 2 1 iter: 7 19:40:31 -5.60 -3.75 -535.470087 2 1 iter: 8 19:41:33 -5.83 -4.05 -535.470097 2 1 iter: 9 19:42:35 -5.97 -4.07 -535.470243 2 1 iter: 10 19:43:37 -5.91 -4.14 -535.469038 2 1 iter: 11 19:44:39 -6.23 -4.03 -535.469282 2 1 iter: 12 19:45:41 -6.67 -4.20 -535.469731 2 1 iter: 13 19:46:43 -6.90 -4.43 -535.469487 2 1 iter: 14 19:47:45 -7.16 -4.44 -535.469326 2 1 iter: 15 19:48:47 -7.21 -4.33 -535.469597 2 1 iter: 16 19:49:49 -7.48 -4.71 -535.469570 2 1 Converged after 16 iterations. Dipole moment: (-56.146709, -42.064066, -0.660379) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.342405 Potential: -595.345827 External: +0.000000 XC: -397.432116 Entropy (-ST): -1.670205 Local: +24.801071 -------------------------- Free energy: -536.304672 Extrapolated: -535.469570 Dipole-layer corrected work functions: 5.684194, 7.687726 eV Fermi level: -6.68596 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78294 0.48339 0 335 -6.67165 0.30952 0 336 -6.64743 0.26989 0 337 -6.61749 0.22347 1 334 -6.75103 0.43812 1 335 -6.71050 0.37403 1 336 -6.67915 0.32199 1 337 -6.64970 0.27356 No gap Forces in eV/Ang: 0 O -0.00010 0.02242 -0.33400 1 O 0.00026 0.00380 0.51709 2 O -0.45309 -0.00709 -0.66142 3 O 0.45313 -0.00711 -0.66135 4 O -0.00055 0.00229 -0.00028 5 O -0.00056 0.01107 0.02277 6 O -0.00611 0.03151 -0.05727 7 O 0.00559 0.03156 -0.05878 8 O 0.00001 -0.04496 0.09983 9 O -0.00083 -0.02015 0.02041 10 O 0.02166 0.02134 -0.04510 11 O -0.01888 0.02268 -0.04283 12 O 0.00343 0.00473 0.02430 13 O -0.01693 -0.01080 0.03327 14 O -0.00014 -0.00207 -0.30221 15 O 0.00011 0.01180 0.56121 16 O -0.45565 -0.00247 -0.64285 17 O 0.45576 -0.00244 -0.64272 18 O -0.00249 -0.01198 0.00783 19 O -0.00105 -0.12045 0.24715 20 O -0.07122 -0.00512 -0.00978 21 O 0.07015 -0.00591 -0.01174 22 O -0.00267 -0.03130 0.00232 23 O 0.00060 0.00412 -0.01646 24 O -0.01726 0.02037 0.00249 25 O 0.01534 0.01983 -0.00446 26 O 0.00181 -0.06758 -0.04185 27 O -0.03733 0.05320 0.06558 28 O 0.03836 0.04618 0.06300 29 O -0.00015 -0.04272 -0.32173 30 O 0.00067 -0.00248 0.55084 31 O -0.44935 0.00929 -0.66095 32 O 0.44952 0.00928 -0.66087 33 O -0.00382 -0.00157 -0.01531 34 O -0.00010 -0.01148 0.53205 35 O -0.00300 -0.02853 -0.07338 36 O 0.00201 -0.02806 -0.07575 37 O -0.00673 0.01871 -0.01724 38 O -0.00008 -0.01051 -0.01038 39 O -0.00213 0.01420 0.01940 40 O 0.00015 0.01555 0.01552 41 O 0.02591 0.02177 0.02011 42 O -0.04122 0.02049 0.01607 43 O 0.00021 0.00291 1.47751 44 O 0.00012 -0.01309 1.41386 45 O 0.00015 0.01433 1.41264 46 Ru -0.00003 -0.00047 1.63490 47 Ru -0.00038 0.07333 -2.42325 48 Ru -0.00034 -0.02337 0.10822 49 Ru 0.00101 0.07597 -0.45293 50 Ru 0.00146 0.01681 0.02876 51 Ru 0.00280 -0.01094 0.02761 52 Ru -0.00520 0.04337 -0.01854 53 Ru -0.00284 -0.07646 -0.02904 54 Ru -0.00003 -0.00424 1.62215 55 Ru -0.00055 0.00721 -2.38964 56 Ru -0.00018 -0.15720 0.36127 57 Ru 0.00113 0.17546 -0.24913 58 Ru 0.00164 0.02846 0.01993 59 Ru -0.00160 0.00786 -0.01927 60 Ru 0.00150 -0.08353 -0.01219 61 Ru -0.00001 0.00631 1.62040 62 Ru -0.00068 -0.08377 -2.42093 63 Ru -0.00220 0.12722 0.34966 64 Ru 0.00119 -0.20255 -0.31146 65 Ru -0.00160 0.03176 -0.03507 66 Ru -0.00064 -0.01380 -0.00261 67 O 0.01178 -0.00011 -0.02735 68 O 0.01936 -0.01493 0.02832 69 Ti -0.00451 0.00658 0.06602 70 Ti 0.00005 0.02955 0.03819 71 Ti -0.00417 0.05356 0.02224 72 O -0.04909 -0.03641 0.04002 73 O -0.00159 0.00566 0.06850 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.196986 -0.005785 20.144229 ( 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 -0.002516 0.071559 23.351064 ( 0.0000, 0.0000, 0.0000) 9 O 3.197886 -0.030259 22.838959 ( 0.0000, 0.0000, 0.0000) 10 O 1.243252 1.547221 21.416408 ( 0.0000, 0.0000, 0.0000) 11 O 5.150386 1.546939 21.416114 ( 0.0000, 0.0000, 0.0000) 12 O 0.000830 0.029422 25.965704 ( 0.0000, 0.0000, 0.0000) 13 O 4.424417 1.496517 24.782016 ( 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 3.197066 3.103596 20.180196 ( 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 -0.002750 3.088929 23.404154 ( 0.0000, 0.0000, 0.0000) 23 O 3.197578 3.097085 22.581732 ( 0.0000, 0.0000, 0.0000) 24 O 1.224741 4.671076 21.426998 ( 0.0000, 0.0000, 0.0000) 25 O 5.168064 4.671347 21.424761 ( 0.0000, 0.0000, 0.0000) 26 O -0.002043 3.065869 25.783225 ( 0.0000, 0.0000, 0.0000) 27 O 4.507369 4.704385 24.877748 ( 0.0000, 0.0000, 0.0000) 28 O 1.885644 4.704921 24.874853 ( 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 3.195911 6.218905 20.174976 ( 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 -0.003586 6.159877 23.436531 ( 0.0000, 0.0000, 0.0000) 38 O 3.197519 6.221419 22.555769 ( 0.0000, 0.0000, 0.0000) 39 O 1.233947 7.783217 21.434460 ( 0.0000, 0.0000, 0.0000) 40 O 5.159238 7.783277 21.432681 ( 0.0000, 0.0000, 0.0000) 41 O 4.518431 7.709443 24.792656 ( 0.0000, 0.0000, 0.0000) 42 O 1.870044 7.703450 24.786133 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001024 0.011480 21.361278 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196517 1.499427 21.489007 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194515 -0.012705 24.974116 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001505 1.522459 24.763730 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001228 3.113135 21.404147 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196542 4.660479 21.449536 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000983 4.577242 24.612226 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001341 6.228850 21.468908 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196471 7.817152 21.487575 ( 0.0000, 0.0000, 0.0000) 67 O 3.177967 -0.104504 26.651440 ( 0.0000, 0.0000, 0.0000) 68 O 1.967297 1.500418 24.771888 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196831 6.252463 25.258553 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196344 3.120121 25.236987 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000936 8.072535 24.652409 ( 0.0000, 0.0000, 0.0000) 72 O 3.187101 3.020532 26.867338 ( 0.0000, 0.0000, 0.0000) 73 O 3.194166 6.308506 26.901874 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:52:01 -2.74 +inf -535.495972 3 1 iter: 2 19:53:03 -3.23 -3.03 -536.413294 3 1 iter: 3 19:54:05 -3.49 -2.09 -535.494633 3 1 iter: 4 19:55:07 -4.33 -3.08 -535.485032 3 1 iter: 5 19:56:09 -4.71 -3.22 -535.481559 3 1 iter: 6 19:57:11 -4.80 -3.40 -535.481282 2 1 iter: 7 19:58:13 -5.13 -3.36 -535.476901 2 1 iter: 8 19:59:15 -5.35 -3.74 -535.475384 2 1 iter: 9 20:00:17 -5.71 -3.91 -535.477111 2 1 iter: 10 20:01:19 -5.40 -3.72 -535.474935 2 1 iter: 11 20:02:21 -5.48 -4.09 -535.474251 2 1 iter: 12 20:03:23 -5.98 -3.79 -535.474643 2 1 iter: 13 20:04:24 -6.42 -4.04 -535.475022 2 1 iter: 14 20:05:26 -6.79 -4.22 -535.474720 2 1 iter: 15 20:06:29 -6.25 -4.11 -535.475299 2 1 iter: 16 20:07:30 -6.44 -4.55 -535.475663 2 1 iter: 17 20:08:32 -7.01 -4.29 -535.475150 2 1 iter: 18 20:09:34 -7.19 -4.51 -535.475306 2 1 iter: 19 20:10:36 -7.57 -4.64 -535.475281 2 1 Converged after 19 iterations. Dipole moment: (-56.111913, -42.172872, -0.660653) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.986471 Potential: -595.056144 External: +0.000000 XC: -397.370528 Entropy (-ST): -1.666782 Local: +24.798310 -------------------------- Free energy: -536.308672 Extrapolated: -535.475281 Dipole-layer corrected work functions: 5.683832, 7.688197 eV Fermi level: -6.68601 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78335 0.48386 0 335 -6.67190 0.30985 0 336 -6.64735 0.26968 0 337 -6.61687 0.22247 1 334 -6.75165 0.43896 1 335 -6.71070 0.37427 1 336 -6.67920 0.32198 1 337 -6.64827 0.27116 No gap Forces in eV/Ang: 0 O -0.00011 0.02366 -0.33415 1 O 0.00029 0.00272 0.51637 2 O -0.45273 -0.00696 -0.66133 3 O 0.45277 -0.00699 -0.66125 4 O -0.00036 -0.00059 0.00682 5 O -0.00055 0.01142 0.03213 6 O -0.00608 0.03121 -0.05797 7 O 0.00552 0.03120 -0.05971 8 O -0.00249 -0.07937 0.08211 9 O -0.00164 -0.01642 0.01794 10 O 0.00512 0.00952 -0.04212 11 O -0.00548 0.01034 -0.04258 12 O 0.00212 0.02257 0.02786 13 O 0.01524 0.03980 0.00360 14 O -0.00016 -0.00207 -0.30313 15 O 0.00014 0.01221 0.55988 16 O -0.45522 -0.00251 -0.64277 17 O 0.45534 -0.00247 -0.64263 18 O -0.00274 -0.01122 0.00796 19 O -0.00089 -0.11584 0.23371 20 O -0.07067 -0.00568 -0.00998 21 O 0.06949 -0.00666 -0.01222 22 O -0.00273 -0.02740 0.02998 23 O 0.00033 0.00113 0.00816 24 O 0.00005 0.01114 0.00433 25 O -0.00069 0.00853 -0.00312 26 O -0.00106 -0.05558 -0.00805 27 O -0.07206 0.04288 0.06543 28 O 0.06982 0.03598 0.06350 29 O -0.00014 -0.04152 -0.32139 30 O 0.00083 -0.00244 0.54938 31 O -0.44902 0.00931 -0.66091 32 O 0.44918 0.00929 -0.66081 33 O -0.00516 0.00569 -0.01582 34 O 0.00011 -0.00326 0.53586 35 O -0.00223 -0.02873 -0.07330 36 O 0.00112 -0.02805 -0.07596 37 O -0.01095 -0.03922 0.00834 38 O -0.00035 0.00635 -0.02205 39 O -0.00778 0.02781 0.00860 40 O 0.00716 0.03023 0.00664 41 O 0.01244 0.01372 0.01563 42 O -0.02448 0.00999 0.02302 43 O 0.00021 0.00271 1.47861 44 O 0.00014 -0.01284 1.41500 45 O 0.00016 0.01440 1.41376 46 Ru -0.00003 -0.00046 1.63482 47 Ru -0.00039 0.07389 -2.42156 48 Ru -0.00048 -0.02011 0.10641 49 Ru 0.00114 0.07314 -0.45559 50 Ru 0.00212 0.02074 0.05485 51 Ru 0.00260 0.00074 0.00867 52 Ru -0.00288 0.01630 0.01742 53 Ru 0.00090 -0.04011 -0.01202 54 Ru -0.00002 -0.00423 1.62184 55 Ru -0.00063 0.00672 -2.38793 56 Ru -0.00028 -0.15989 0.36020 57 Ru 0.00110 0.18215 -0.24781 58 Ru 0.00151 0.01235 0.04002 59 Ru -0.00120 0.00316 -0.00632 60 Ru 0.00029 -0.08855 -0.02579 61 Ru 0.00002 0.00623 1.62004 62 Ru -0.00071 -0.08349 -2.41892 63 Ru -0.00268 0.12606 0.33943 64 Ru 0.00126 -0.21017 -0.30956 65 Ru -0.00167 0.02542 -0.06808 66 Ru -0.00047 -0.01123 0.02376 67 O 0.00603 -0.01127 -0.02269 68 O -0.00597 0.01438 0.01677 69 Ti -0.00495 0.05649 0.05987 70 Ti -0.00244 -0.02111 0.05795 71 Ti -0.00701 0.05736 -0.02511 72 O -0.07063 -0.03607 0.02716 73 O -0.00734 0.01328 0.04145 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.196895 -0.006178 20.144335 ( 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 -0.002900 0.076846 23.354219 ( 0.0000, 0.0000, 0.0000) 9 O 3.197973 -0.032077 22.840299 ( 0.0000, 0.0000, 0.0000) 10 O 1.243698 1.549519 21.415827 ( 0.0000, 0.0000, 0.0000) 11 O 5.150137 1.549362 21.415694 ( 0.0000, 0.0000, 0.0000) 12 O 0.001354 0.031615 25.967793 ( 0.0000, 0.0000, 0.0000) 13 O 4.422113 1.496315 24.786335 ( 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 3.196946 3.102698 20.179754 ( 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 -0.002908 3.092167 23.403031 ( 0.0000, 0.0000, 0.0000) 23 O 3.197675 3.097180 22.579569 ( 0.0000, 0.0000, 0.0000) 24 O 1.223399 4.673967 21.426444 ( 0.0000, 0.0000, 0.0000) 25 O 5.168930 4.674205 21.423270 ( 0.0000, 0.0000, 0.0000) 26 O -0.001930 3.065483 25.779747 ( 0.0000, 0.0000, 0.0000) 27 O 4.508368 4.708597 24.890225 ( 0.0000, 0.0000, 0.0000) 28 O 1.884869 4.708627 24.886968 ( 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 3.195359 6.217740 20.173798 ( 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 -0.004445 6.164153 23.435086 ( 0.0000, 0.0000, 0.0000) 38 O 3.197525 6.219187 22.555216 ( 0.0000, 0.0000, 0.0000) 39 O 1.234148 7.783765 21.436355 ( 0.0000, 0.0000, 0.0000) 40 O 5.158624 7.783866 21.434010 ( 0.0000, 0.0000, 0.0000) 41 O 4.519613 7.705839 24.797644 ( 0.0000, 0.0000, 0.0000) 42 O 1.866486 7.698514 24.789546 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001061 0.013199 21.362128 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196625 1.498381 21.490536 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193897 -0.012427 24.970473 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001838 1.522552 24.763813 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001236 3.115649 21.403210 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196323 4.660198 21.448398 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000768 4.579584 24.613763 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001629 6.231502 21.470773 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196305 7.814880 21.486356 ( 0.0000, 0.0000, 0.0000) 67 O 3.179016 -0.106421 26.647119 ( 0.0000, 0.0000, 0.0000) 68 O 1.969177 1.500570 24.774051 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196387 6.251273 25.279286 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196328 3.121950 25.250061 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.001537 8.074299 24.655640 ( 0.0000, 0.0000, 0.0000) 72 O 3.182324 3.012082 26.879209 ( 0.0000, 0.0000, 0.0000) 73 O 3.192853 6.309050 26.922355 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:12:48 -2.26 +inf -535.680863 3 1 iter: 2 20:13:51 -2.09 -2.41 -554.881576 3 1 iter: 3 20:14:53 -2.30 -1.48 -535.705858 4 1 iter: 4 20:15:55 -2.92 -2.53 -535.495371 2 1 iter: 5 20:16:57 -3.49 -3.21 -535.488269 2 1 iter: 6 20:17:59 -4.03 -3.30 -535.486822 3 1 iter: 7 20:19:01 -4.32 -3.40 -535.488357 2 1 iter: 8 20:20:03 -4.57 -3.29 -535.490274 3 1 iter: 9 20:21:05 -4.81 -3.26 -535.482281 3 1 iter: 10 20:22:07 -5.17 -3.63 -535.482193 2 1 iter: 11 20:23:09 -5.26 -3.69 -535.484665 2 1 iter: 12 20:24:11 -5.08 -3.51 -535.480162 2 1 iter: 13 20:25:13 -5.16 -3.69 -535.479721 2 1 iter: 14 20:26:15 -5.67 -3.69 -535.480152 3 1 iter: 15 20:27:17 -5.78 -3.76 -535.480010 2 1 iter: 16 20:28:19 -5.85 -3.88 -535.480056 2 1 iter: 17 20:29:21 -5.48 -3.93 -535.492515 2 1 iter: 18 20:30:23 -5.60 -3.22 -535.480535 2 1 iter: 19 20:31:25 -6.47 -4.22 -535.480737 2 1 iter: 20 20:32:27 -6.30 -4.37 -535.481130 2 1 iter: 21 20:33:29 -6.65 -4.45 -535.481233 2 1 iter: 22 20:34:31 -6.82 -4.54 -535.481223 2 1 iter: 23 20:35:33 -7.24 -4.60 -535.481078 2 1 iter: 24 20:36:35 -7.28 -4.81 -535.481021 2 1 iter: 25 20:37:37 -7.90 -4.98 -535.481066 2 1 Converged after 25 iterations. Dipole moment: (-56.030633, -42.354932, -0.661329) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.494708 Potential: -594.652643 External: +0.000000 XC: -397.279428 Entropy (-ST): -1.662970 Local: +24.787782 -------------------------- Free energy: -536.312551 Extrapolated: -535.481066 Dipole-layer corrected work functions: 5.683841, 7.690255 eV Fermi level: -6.68705 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78433 0.48379 0 335 -6.67341 0.31064 0 336 -6.64755 0.26834 0 337 -6.61785 0.22239 1 334 -6.75384 0.44068 1 335 -6.71189 0.37452 1 336 -6.68013 0.32181 1 337 -6.64791 0.26893 No gap Forces in eV/Ang: 0 O -0.00014 0.02533 -0.33424 1 O 0.00034 0.00143 0.51634 2 O -0.45278 -0.00689 -0.66155 3 O 0.45282 -0.00693 -0.66145 4 O -0.00014 -0.00373 0.01547 5 O -0.00042 0.01263 0.04882 6 O -0.00640 0.03050 -0.05859 7 O 0.00578 0.03040 -0.06070 8 O 0.00055 -0.08224 0.05426 9 O -0.00249 -0.00572 0.02160 10 O -0.01427 -0.00061 -0.03094 11 O 0.01070 -0.00061 -0.03483 12 O 0.00188 0.01348 0.02838 13 O 0.03946 0.08167 -0.02323 14 O -0.00019 -0.00181 -0.30369 15 O 0.00018 0.01274 0.55943 16 O -0.45517 -0.00239 -0.64295 17 O 0.45531 -0.00233 -0.64278 18 O -0.00305 -0.00911 0.00341 19 O -0.00057 -0.10977 0.22593 20 O -0.07023 -0.00668 -0.01041 21 O 0.06882 -0.00800 -0.01319 22 O -0.00174 -0.01774 0.04536 23 O -0.00010 -0.00082 0.02366 24 O 0.01963 -0.00536 0.00686 25 O -0.01831 -0.01190 -0.00112 26 O -0.00235 -0.02840 0.03434 27 O -0.06430 0.04087 0.06793 28 O 0.06089 0.04023 0.06098 29 O -0.00013 -0.03999 -0.32176 30 O 0.00112 -0.00207 0.54842 31 O -0.44905 0.00928 -0.66112 32 O 0.44921 0.00925 -0.66100 33 O -0.00646 0.01539 -0.01365 34 O 0.00048 0.00840 0.53430 35 O -0.00159 -0.02870 -0.07323 36 O 0.00029 -0.02765 -0.07641 37 O -0.01312 -0.07539 0.02693 38 O -0.00085 0.02461 -0.04197 39 O -0.01230 0.03798 -0.00385 40 O 0.01415 0.04149 -0.00285 41 O 0.00351 -0.00377 0.02450 42 O -0.00390 -0.00696 0.03955 43 O 0.00021 0.00248 1.47861 44 O 0.00017 -0.01268 1.41529 45 O 0.00017 0.01483 1.41385 46 Ru -0.00003 -0.00073 1.63459 47 Ru -0.00041 0.07452 -2.42130 48 Ru -0.00068 -0.01669 0.10870 49 Ru 0.00133 0.07002 -0.45484 50 Ru 0.00205 0.01737 0.06029 51 Ru 0.00166 0.02108 -0.02472 52 Ru 0.00377 -0.00657 0.03780 53 Ru 0.00612 -0.02100 0.00413 54 Ru -0.00002 -0.00410 1.62112 55 Ru -0.00077 0.00645 -2.38826 56 Ru -0.00047 -0.16425 0.36015 57 Ru 0.00109 0.18552 -0.24649 58 Ru 0.00062 -0.00253 0.04605 59 Ru -0.00042 -0.00193 0.01204 60 Ru -0.00270 -0.07207 -0.03264 61 Ru 0.00006 0.00630 1.61933 62 Ru -0.00078 -0.08358 -2.41888 63 Ru -0.00376 0.12433 0.32597 64 Ru 0.00138 -0.21509 -0.30847 65 Ru -0.00201 0.01192 -0.08466 66 Ru 0.00017 -0.00277 0.04739 67 O -0.00407 -0.02528 -0.00074 68 O -0.03413 0.04824 0.00394 69 Ti -0.00345 0.11036 0.01095 70 Ti -0.00607 -0.06826 0.03535 71 Ti -0.00833 0.02665 -0.04231 72 O -0.00988 -0.03422 0.01844 73 O 0.00138 0.02265 0.02975 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.196823 -0.006554 20.144793 ( 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 -0.003169 0.080263 23.357016 ( 0.0000, 0.0000, 0.0000) 9 O 3.198008 -0.033571 22.841856 ( 0.0000, 0.0000, 0.0000) 10 O 1.243727 1.551168 21.415190 ( 0.0000, 0.0000, 0.0000) 11 O 5.150173 1.551100 21.415098 ( 0.0000, 0.0000, 0.0000) 12 O 0.001784 0.033859 25.969119 ( 0.0000, 0.0000, 0.0000) 13 O 4.421005 1.497546 24.789115 ( 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 3.196816 3.101875 20.179519 ( 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 -0.003051 3.094978 23.403065 ( 0.0000, 0.0000, 0.0000) 23 O 3.197745 3.097211 22.578432 ( 0.0000, 0.0000, 0.0000) 24 O 1.222803 4.675782 21.426111 ( 0.0000, 0.0000, 0.0000) 25 O 5.169185 4.675878 21.422115 ( 0.0000, 0.0000, 0.0000) 26 O -0.001875 3.065632 25.778498 ( 0.0000, 0.0000, 0.0000) 27 O 4.508207 4.712117 24.901067 ( 0.0000, 0.0000, 0.0000) 28 O 1.885151 4.711829 24.897338 ( 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 3.194834 6.217099 20.172800 ( 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 -0.005298 6.166198 23.434293 ( 0.0000, 0.0000, 0.0000) 38 O 3.197515 6.217963 22.554073 ( 0.0000, 0.0000, 0.0000) 39 O 1.234070 7.784757 21.437595 ( 0.0000, 0.0000, 0.0000) 40 O 5.158418 7.784943 21.434846 ( 0.0000, 0.0000, 0.0000) 41 O 4.520715 7.702537 24.801994 ( 0.0000, 0.0000, 0.0000) 42 O 1.863630 7.694116 24.792898 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001072 0.014689 21.363340 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196710 1.498026 21.491217 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193520 -0.012388 24.967923 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001969 1.523357 24.764287 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001250 3.117462 21.403413 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196152 4.659866 21.447957 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000657 4.581132 24.615016 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001885 6.233416 21.470694 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196177 7.813172 21.486322 ( 0.0000, 0.0000, 0.0000) 67 O 3.179494 -0.108642 26.643852 ( 0.0000, 0.0000, 0.0000) 68 O 1.969963 1.501638 24.775559 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196025 6.251927 25.296086 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196202 3.121776 25.260879 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.002108 8.076353 24.656376 ( 0.0000, 0.0000, 0.0000) 72 O 3.179107 3.004946 26.889052 ( 0.0000, 0.0000, 0.0000) 73 O 3.191961 6.309748 26.939318 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:39:49 -2.46 +inf -535.623577 3 1 iter: 2 20:40:51 -2.23 -2.47 -550.132953 3 1 iter: 3 20:41:53 -2.43 -1.55 -535.571210 3 1 iter: 4 20:42:55 -3.19 -2.74 -535.502024 2 1 iter: 5 20:43:57 -3.71 -3.12 -535.490250 3 1 iter: 6 20:45:00 -4.16 -3.43 -535.490222 3 1 iter: 7 20:46:01 -4.63 -3.33 -535.489376 3 1 iter: 8 20:47:04 -4.66 -3.49 -535.488179 3 1 iter: 9 20:48:06 -4.98 -3.50 -535.484888 2 1 iter: 10 20:49:07 -5.39 -3.81 -535.486190 2 1 iter: 11 20:50:10 -5.26 -3.69 -535.484295 2 1 iter: 12 20:51:11 -5.20 -4.03 -535.482683 2 1 iter: 13 20:52:13 -5.62 -3.54 -535.483140 2 1 iter: 14 20:53:15 -6.06 -3.85 -535.484350 3 1 iter: 15 20:54:17 -6.23 -4.04 -535.483442 2 1 iter: 16 20:55:19 -6.19 -4.00 -535.483519 2 1 iter: 17 20:56:22 -6.34 -4.06 -535.484167 2 1 iter: 18 20:57:23 -6.73 -4.56 -535.483998 2 1 iter: 19 20:58:25 -6.79 -4.44 -535.484168 2 1 iter: 20 20:59:27 -6.76 -4.64 -535.484384 2 1 iter: 21 21:00:29 -7.11 -4.76 -535.484443 2 1 iter: 22 21:01:31 -7.37 -4.66 -535.484326 2 1 iter: 23 21:02:33 -7.74 -4.99 -535.484498 2 1 Converged after 23 iterations. Dipole moment: (-55.954438, -42.410339, -0.663278) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.035937 Potential: -594.274351 External: +0.000000 XC: -397.193284 Entropy (-ST): -1.660675 Local: +24.777539 -------------------------- Free energy: -536.314835 Extrapolated: -535.484498 Dipole-layer corrected work functions: 5.683636, 7.695965 eV Fermi level: -6.68980 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78723 0.48399 0 335 -6.67630 0.31087 0 336 -6.64970 0.26738 0 337 -6.62053 0.22228 1 334 -6.75737 0.44186 1 335 -6.71492 0.37498 1 336 -6.68292 0.32187 1 337 -6.64977 0.26749 No gap Forces in eV/Ang: 0 O -0.00017 0.02656 -0.33354 1 O 0.00038 0.00132 0.51685 2 O -0.45231 -0.00685 -0.66165 3 O 0.45235 -0.00690 -0.66152 4 O 0.00019 -0.00559 0.02150 5 O -0.00022 0.01415 0.06537 6 O -0.00640 0.02959 -0.05850 7 O 0.00569 0.02939 -0.06096 8 O 0.00203 -0.06954 -0.00138 9 O -0.00305 0.00276 0.02184 10 O -0.02269 -0.00511 -0.01415 11 O 0.01846 -0.00555 -0.01984 12 O 0.00124 0.00728 0.02625 13 O 0.04962 0.09104 -0.04437 14 O -0.00023 -0.00143 -0.30305 15 O 0.00024 0.01287 0.56023 16 O -0.45458 -0.00236 -0.64305 17 O 0.45473 -0.00228 -0.64285 18 O -0.00299 -0.00437 0.00161 19 O -0.00016 -0.10460 0.22434 20 O -0.06988 -0.00741 -0.00987 21 O 0.06824 -0.00908 -0.01316 22 O -0.00153 -0.01433 0.05095 23 O -0.00040 0.00129 0.03578 24 O 0.02986 -0.01886 0.00896 25 O -0.02560 -0.02720 0.00284 26 O -0.00308 -0.01531 0.06092 27 O -0.02859 0.02224 0.07444 28 O 0.01837 0.02303 0.04803 29 O -0.00012 -0.03874 -0.32157 30 O 0.00141 -0.00174 0.54889 31 O -0.44846 0.00933 -0.66122 32 O 0.44862 0.00928 -0.66107 33 O -0.00493 0.02048 -0.00645 34 O 0.00073 0.01699 0.53346 35 O -0.00115 -0.02842 -0.07253 36 O -0.00033 -0.02698 -0.07624 37 O -0.01393 -0.09417 0.03309 38 O -0.00065 0.03165 -0.03568 39 O -0.01131 0.03860 -0.01184 40 O 0.01510 0.04195 -0.00810 41 O -0.00519 -0.00699 0.01921 42 O 0.02737 0.01266 0.04751 43 O 0.00023 0.00280 1.47972 44 O 0.00019 -0.01289 1.41674 45 O 0.00019 0.01518 1.41532 46 Ru -0.00003 -0.00070 1.63450 47 Ru -0.00044 0.07462 -2.41963 48 Ru -0.00084 -0.01651 0.11449 49 Ru 0.00147 0.06831 -0.44990 50 Ru 0.00133 0.01114 0.04507 51 Ru 0.00039 0.02526 -0.03987 52 Ru 0.00553 -0.01619 0.03191 53 Ru 0.00721 -0.00783 0.03366 54 Ru -0.00002 -0.00417 1.62076 55 Ru -0.00089 0.00634 -2.38725 56 Ru -0.00068 -0.16730 0.35931 57 Ru 0.00114 0.18247 -0.24474 58 Ru -0.00010 -0.00897 0.03623 59 Ru -0.00021 -0.00522 0.02093 60 Ru -0.00591 -0.04186 -0.02095 61 Ru 0.00010 0.00633 1.61901 62 Ru -0.00085 -0.08365 -2.41740 63 Ru -0.00476 0.12338 0.31748 64 Ru 0.00150 -0.21465 -0.30586 65 Ru -0.00177 0.00002 -0.07345 66 Ru 0.00034 0.01697 0.05048 67 O -0.01451 -0.02918 0.02305 68 O -0.04562 0.06407 -0.00524 69 Ti 0.00142 0.13102 -0.01416 70 Ti -0.00726 -0.07120 -0.00109 71 Ti -0.00657 -0.02046 -0.01718 72 O -0.00195 -0.02874 0.04589 73 O 0.01754 0.02031 0.03691 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O ORu O Ru Ru O O ORu O 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 Ru O O ORu 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 3.196711 -0.007309 20.146248 ( 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 -0.003592 0.085644 23.360598 ( 0.0000, 0.0000, 0.0000) 9 O 3.198017 -0.036136 22.845284 ( 0.0000, 0.0000, 0.0000) 10 O 1.243281 1.553698 21.414341 ( 0.0000, 0.0000, 0.0000) 11 O 5.150612 1.553761 21.414185 ( 0.0000, 0.0000, 0.0000) 12 O 0.002523 0.038798 25.970380 ( 0.0000, 0.0000, 0.0000) 13 O 4.420214 1.501476 24.792570 ( 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 3.196557 3.100421 20.179337 ( 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 -0.003328 3.100483 23.404825 ( 0.0000, 0.0000, 0.0000) 23 O 3.197851 3.097287 22.577583 ( 0.0000, 0.0000, 0.0000) 24 O 1.222547 4.677902 21.425724 ( 0.0000, 0.0000, 0.0000) 25 O 5.168974 4.677593 21.420288 ( 0.0000, 0.0000, 0.0000) 26 O -0.001843 3.066864 25.779149 ( 0.0000, 0.0000, 0.0000) 27 O 4.507526 4.717589 24.921233 ( 0.0000, 0.0000, 0.0000) 28 O 1.885769 4.716840 24.915852 ( 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 3.193882 6.216437 20.171265 ( 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 -0.006994 6.167449 23.433188 ( 0.0000, 0.0000, 0.0000) 38 O 3.197491 6.216641 22.551577 ( 0.0000, 0.0000, 0.0000) 39 O 1.233671 7.787119 21.439183 ( 0.0000, 0.0000, 0.0000) 40 O 5.158420 7.787499 21.435854 ( 0.0000, 0.0000, 0.0000) 41 O 4.522535 7.696282 24.809732 ( 0.0000, 0.0000, 0.0000) 42 O 1.859576 7.686650 24.799606 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001091 0.017281 21.365543 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196820 1.497939 21.491648 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192990 -0.012840 24.963537 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002036 1.526350 24.766491 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001300 3.120175 21.404727 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195858 4.659090 21.448007 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000612 4.584400 24.617812 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002347 6.236134 21.468876 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195958 7.810907 21.487460 ( 0.0000, 0.0000, 0.0000) 67 O 3.179494 -0.113538 26.638744 ( 0.0000, 0.0000, 0.0000) 68 O 1.970244 1.504982 24.777642 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195537 6.255197 25.325686 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195837 3.119526 25.279352 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.003136 8.079912 24.655605 ( 0.0000, 0.0000, 0.0000) 72 O 3.173788 2.992241 26.907734 ( 0.0000, 0.0000, 0.0000) 73 O 3.191042 6.311018 26.970114 ( 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 21:04:45 -1.95 +inf -536.591577 3 1 iter: 2 21:05:48 -1.34 -2.05 -630.169602 36 1 iter: 3 21:06:50 -1.95 -1.15 -552.287908 34 1 iter: 4 21:07:53 -1.84 -1.54 -535.710680 4 1 iter: 5 21:08:54 -2.59 -2.48 -535.598721 3 1 iter: 6 21:09:58 -3.06 -2.62 -535.526535 3 1 iter: 7 21:11:08 -3.19 -3.00 -535.547185 3 1 iter: 8 21:12:10 -3.86 -2.68 -535.527748 3 1 iter: 9 21:13:12 -3.69 -2.93 -535.509023 3 1 iter: 10 21:14:14 -3.78 -3.03 -535.492308 3 1 iter: 11 21:15:16 -4.10 -3.42 -535.507186 2 1 iter: 12 21:16:18 -4.41 -3.03 -535.498387 2 1 iter: 13 21:17:21 -4.45 -3.20 -535.490442 3 1 iter: 14 21:18:23 -4.66 -3.33 -535.487191 3 1 iter: 15 21:19:25 -4.66 -3.67 -535.487820 2 1 iter: 16 21:20:26 -4.76 -3.83 -535.486110 2 1 iter: 17 21:21:29 -5.31 -3.54 -535.486568 2 1 iter: 18 21:22:30 -5.49 -3.75 -535.486693 2 1 iter: 19 21:23:32 -5.75 -3.87 -535.486486 2 1 iter: 20 21:24:34 -5.62 -3.84 -535.486957 2 1 iter: 21 21:25:36 -5.60 -4.00 -535.490137 2 1 iter: 22 21:26:38 -6.14 -3.68 -535.487670 2 1 iter: 23 21:27:40 -6.54 -4.45 -535.487670 2 1 iter: 24 21:28:43 -6.60 -4.57 -535.488245 2 1 iter: 25 21:29:45 -6.92 -4.23 -535.487893 2 1 iter: 26 21:30:47 -7.28 -4.50 -535.487850 2 1 iter: 27 21:31:49 -7.29 -4.63 -535.487834 2 1 iter: 28 21:32:51 -6.88 -4.67 -535.487714 2 1 iter: 29 21:33:53 -7.13 -4.95 -535.487610 2 1 iter: 30 21:34:55 -7.65 -4.82 -535.487736 2 1 Converged after 30 iterations. Dipole moment: (-55.803742, -42.405883, -0.668360) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.776345 Potential: -593.248215 External: +0.000000 XC: -396.947370 Entropy (-ST): -1.659059 Local: +24.761034 -------------------------- Free energy: -536.317266 Extrapolated: -535.487736 Dipole-layer corrected work functions: 5.683933, 7.711680 eV Fermi level: -6.69781 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79462 0.48317 0 335 -6.68451 0.31121 0 336 -6.65614 0.26487 0 337 -6.62860 0.22238 1 334 -6.76655 0.44360 1 335 -6.72319 0.37541 1 336 -6.69082 0.32169 1 337 -6.65664 0.26567 No gap Forces in eV/Ang: 0 O -0.00023 0.02840 -0.33338 1 O 0.00043 0.00221 0.51757 2 O -0.45285 -0.00678 -0.66166 3 O 0.45290 -0.00684 -0.66149 4 O 0.00098 -0.00453 0.02214 5 O 0.00019 0.01729 0.08900 6 O -0.00698 0.02757 -0.05900 7 O 0.00609 0.02718 -0.06204 8 O -0.00193 -0.06105 -0.06794 9 O -0.00318 0.00788 0.03276 10 O -0.02249 -0.00503 0.01129 11 O 0.01991 -0.00526 0.00468 12 O 0.00209 -0.02695 0.01501 13 O 0.04669 0.06972 -0.05597 14 O -0.00029 -0.00033 -0.30291 15 O 0.00035 0.01294 0.56162 16 O -0.45499 -0.00228 -0.64316 17 O 0.45515 -0.00217 -0.64290 18 O -0.00258 0.00429 -0.00154 19 O 0.00069 -0.09662 0.22889 20 O -0.07014 -0.00828 -0.00983 21 O 0.06807 -0.01062 -0.01409 22 O -0.00302 -0.00497 0.05256 23 O -0.00086 0.00527 0.03913 24 O 0.03090 -0.03281 0.00894 25 O -0.02577 -0.04043 0.00561 26 O -0.00296 -0.00136 0.07045 27 O 0.00123 -0.03965 0.06005 28 O -0.01559 -0.03184 0.03920 29 O -0.00012 -0.03726 -0.32222 30 O 0.00194 -0.00119 0.54976 31 O -0.44873 0.00937 -0.66129 32 O 0.44891 0.00928 -0.66109 33 O 0.00059 0.02647 0.01028 34 O 0.00103 0.02952 0.52721 35 O -0.00136 -0.02758 -0.07271 36 O -0.00041 -0.02541 -0.07744 37 O -0.01373 -0.10550 0.03350 38 O 0.00004 0.03150 -0.02047 39 O -0.00467 0.02193 -0.01736 40 O 0.00799 0.02279 -0.01191 41 O 0.01830 0.01476 0.00565 42 O 0.06110 0.07566 0.05135 43 O 0.00028 0.00364 1.47726 44 O 0.00023 -0.01342 1.41487 45 O 0.00021 0.01585 1.41345 46 Ru -0.00003 -0.00060 1.63566 47 Ru -0.00052 0.07484 -2.42140 48 Ru -0.00104 -0.01950 0.12585 49 Ru 0.00170 0.06624 -0.44280 50 Ru -0.00004 -0.00032 -0.00026 51 Ru -0.00212 0.02978 -0.05265 52 Ru 0.00752 0.00400 0.02227 53 Ru 0.00694 0.00439 0.04415 54 Ru -0.00000 -0.00417 1.62182 55 Ru -0.00112 0.00641 -2.39097 56 Ru -0.00109 -0.17180 0.35441 57 Ru 0.00126 0.17344 -0.24538 58 Ru -0.00082 -0.01383 0.01025 59 Ru 0.00033 -0.00343 0.01952 60 Ru -0.01243 0.00477 0.02130 61 Ru 0.00015 0.00626 1.61989 62 Ru -0.00098 -0.08451 -2.42007 63 Ru -0.00660 0.12225 0.30557 64 Ru 0.00172 -0.20950 -0.30547 65 Ru -0.00031 -0.02428 -0.03672 66 Ru 0.00046 0.04795 0.03369 67 O -0.01380 -0.02048 0.06609 68 O -0.03823 0.06666 -0.00979 69 Ti 0.00220 0.11610 0.04002 70 Ti -0.00882 -0.02691 0.01345 71 Ti 0.00229 -0.09608 0.05144 72 O 0.03269 -0.01663 -0.04304 73 O -0.00612 0.05816 -0.07680 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O Ru Ru O O ORu O 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 Ru O O ORu 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 3.196748 -0.007210 20.146625 ( 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 -0.003478 0.082156 23.360100 ( 0.0000, 0.0000, 0.0000) 9 O 3.197917 -0.035637 22.845600 ( 0.0000, 0.0000, 0.0000) 10 O 1.243050 1.553070 21.413877 ( 0.0000, 0.0000, 0.0000) 11 O 5.150748 1.553099 21.413585 ( 0.0000, 0.0000, 0.0000) 12 O 0.002403 0.038313 25.970238 ( 0.0000, 0.0000, 0.0000) 13 O 4.421642 1.502593 24.790491 ( 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 3.196514 3.100603 20.179665 ( 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 -0.003346 3.098587 23.406222 ( 0.0000, 0.0000, 0.0000) 23 O 3.197810 3.097344 22.578861 ( 0.0000, 0.0000, 0.0000) 24 O 1.223297 4.676532 21.426141 ( 0.0000, 0.0000, 0.0000) 25 O 5.168449 4.676088 21.420871 ( 0.0000, 0.0000, 0.0000) 26 O -0.001918 3.065927 25.781066 ( 0.0000, 0.0000, 0.0000) 27 O 4.506173 4.716285 24.918467 ( 0.0000, 0.0000, 0.0000) 28 O 1.886838 4.715713 24.912907 ( 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 3.193999 6.217266 20.171521 ( 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 -0.007012 6.164350 23.433689 ( 0.0000, 0.0000, 0.0000) 38 O 3.197482 6.217926 22.551160 ( 0.0000, 0.0000, 0.0000) 39 O 1.233414 7.787642 21.438503 ( 0.0000, 0.0000, 0.0000) 40 O 5.158861 7.788060 21.435406 ( 0.0000, 0.0000, 0.0000) 41 O 4.522582 7.698236 24.808258 ( 0.0000, 0.0000, 0.0000) 42 O 1.861159 7.689757 24.799338 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001045 0.016997 21.365857 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196800 1.498671 21.490683 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193280 -0.012254 24.965114 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001817 1.525525 24.766819 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001284 3.119357 21.405973 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195919 4.659191 21.448510 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000839 4.582484 24.617804 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002281 6.235218 21.466576 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196016 7.812215 21.488612 ( 0.0000, 0.0000, 0.0000) 67 O 3.179014 -0.113254 26.640786 ( 0.0000, 0.0000, 0.0000) 68 O 1.969139 1.505610 24.777075 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195648 6.257718 25.319721 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195690 3.118354 25.275612 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.003005 8.078440 24.654905 ( 0.0000, 0.0000, 0.0000) 72 O 3.175125 2.994453 26.903562 ( 0.0000, 0.0000, 0.0000) 73 O 3.191409 6.311752 26.962992 ( 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 21:37:06 -3.12 +inf -535.503738 3 1 iter: 2 21:38:08 -3.42 -3.14 -536.114425 3 1 iter: 3 21:39:11 -3.76 -2.17 -535.489495 3 1 iter: 4 21:40:13 -4.39 -3.39 -535.488131 3 1 iter: 5 21:41:15 -4.91 -3.32 -535.487198 3 1 iter: 6 21:42:17 -5.10 -3.54 -535.487811 2 1 iter: 7 21:43:19 -5.23 -3.71 -535.488132 2 1 iter: 8 21:44:21 -5.31 -3.81 -535.492291 2 1 iter: 9 21:45:23 -5.89 -3.59 -535.488973 2 1 iter: 10 21:46:25 -6.23 -4.05 -535.488758 2 1 iter: 11 21:47:27 -6.26 -3.92 -535.489123 2 1 iter: 12 21:48:29 -5.71 -4.18 -535.489717 2 1 iter: 13 21:49:31 -6.26 -4.18 -535.489305 2 1 iter: 14 21:50:33 -6.56 -4.42 -535.489555 2 1 iter: 15 21:51:35 -6.39 -4.30 -535.489007 2 1 iter: 16 21:52:37 -6.96 -4.54 -535.489120 2 1 iter: 17 21:53:39 -7.43 -4.71 -535.489308 2 1 Converged after 17 iterations. Dipole moment: (-55.806145, -42.318514, -0.668016) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.039584 Potential: -593.462560 External: +0.000000 XC: -396.996798 Entropy (-ST): -1.660527 Local: +24.760729 -------------------------- Free energy: -536.319572 Extrapolated: -535.489308 Dipole-layer corrected work functions: 5.683535, 7.710237 eV Fermi level: -6.69689 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79394 0.48349 0 335 -6.68325 0.31064 0 336 -6.65546 0.26526 0 337 -6.62744 0.22202 1 334 -6.76533 0.44316 1 335 -6.72246 0.37573 1 336 -6.69000 0.32185 1 337 -6.65602 0.26616 No gap Forces in eV/Ang: 0 O -0.00024 0.02841 -0.33295 1 O 0.00040 0.00323 0.51765 2 O -0.45293 -0.00672 -0.66112 3 O 0.45297 -0.00678 -0.66096 4 O 0.00093 -0.00021 0.01193 5 O 0.00033 0.01871 0.08665 6 O -0.00717 0.02755 -0.05817 7 O 0.00626 0.02711 -0.06113 8 O 0.00011 -0.03612 -0.05710 9 O -0.00208 0.01233 0.03097 10 O -0.01607 -0.00363 0.01971 11 O 0.01561 -0.00409 0.01537 12 O 0.00048 -0.04038 0.01235 13 O 0.01937 0.03522 -0.03352 14 O -0.00027 -0.00032 -0.30279 15 O 0.00038 0.01289 0.56197 16 O -0.45501 -0.00221 -0.64267 17 O 0.45517 -0.00210 -0.64241 18 O -0.00201 0.00721 -0.00287 19 O 0.00084 -0.09587 0.23806 20 O -0.07085 -0.00765 -0.00897 21 O 0.06882 -0.00983 -0.01319 22 O -0.00327 -0.00981 0.03344 23 O -0.00115 0.00597 0.01875 24 O 0.01608 -0.01751 0.00480 25 O -0.01708 -0.02111 -0.00039 26 O -0.00222 0.00009 0.05098 27 O 0.03200 -0.02583 0.06012 28 O -0.04757 -0.01512 0.04369 29 O -0.00010 -0.03773 -0.32135 30 O 0.00187 -0.00150 0.55045 31 O -0.44871 0.00918 -0.66078 32 O 0.44890 0.00911 -0.66059 33 O 0.00013 0.02049 0.01146 34 O 0.00089 0.02456 0.52108 35 O -0.00175 -0.02733 -0.07284 36 O 0.00006 -0.02522 -0.07747 37 O -0.01107 -0.09334 0.01750 38 O 0.00013 0.02204 -0.01411 39 O -0.00114 0.00343 -0.01136 40 O 0.00164 0.00328 -0.00755 41 O 0.01639 0.00969 0.01026 42 O 0.03107 0.04765 0.03758 43 O 0.00029 0.00390 1.47920 44 O 0.00022 -0.01340 1.41677 45 O 0.00021 0.01560 1.41528 46 Ru -0.00002 -0.00055 1.63575 47 Ru -0.00054 0.07461 -2.41811 48 Ru -0.00099 -0.02274 0.12886 49 Ru 0.00163 0.06688 -0.43906 50 Ru -0.00076 -0.00265 -0.02362 51 Ru -0.00243 0.02242 -0.02893 52 Ru 0.01085 0.03194 0.01970 53 Ru 0.00359 -0.00682 0.03427 54 Ru 0.00001 -0.00388 1.62217 55 Ru -0.00110 0.00685 -2.38834 56 Ru -0.00121 -0.17010 0.35612 57 Ru 0.00125 0.16887 -0.24542 58 Ru -0.00056 -0.01098 -0.00968 59 Ru 0.00052 0.00401 0.01652 60 Ru -0.01104 0.01493 0.04087 61 Ru 0.00014 0.00601 1.62009 62 Ru -0.00097 -0.08505 -2.41721 63 Ru -0.00649 0.12331 0.31273 64 Ru 0.00165 -0.20471 -0.30642 65 Ru 0.00014 -0.02377 0.00870 66 Ru 0.00021 0.03905 0.01614 67 O -0.00745 -0.00398 0.03542 68 O -0.01754 0.04240 -0.00155 69 Ti 0.00221 0.05014 -0.00733 70 Ti -0.00655 0.00065 -0.00943 71 Ti 0.00983 -0.08560 0.06150 72 O 0.02174 -0.02720 0.00476 73 O -0.00929 0.05628 -0.02245 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.196791 -0.007189 20.147239 ( 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 -0.003379 0.077680 23.359570 ( 0.0000, 0.0000, 0.0000) 9 O 3.197761 -0.035048 22.846783 ( 0.0000, 0.0000, 0.0000) 10 O 1.242417 1.552773 21.413454 ( 0.0000, 0.0000, 0.0000) 11 O 5.151306 1.552778 21.412935 ( 0.0000, 0.0000, 0.0000) 12 O 0.002383 0.036499 25.971836 ( 0.0000, 0.0000, 0.0000) 13 O 4.423253 1.504888 24.788360 ( 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 3.196378 3.100775 20.179761 ( 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 -0.003474 3.096192 23.407866 ( 0.0000, 0.0000, 0.0000) 23 O 3.197757 3.097570 22.580159 ( 0.0000, 0.0000, 0.0000) 24 O 1.224246 4.675517 21.426623 ( 0.0000, 0.0000, 0.0000) 25 O 5.167610 4.674813 21.421157 ( 0.0000, 0.0000, 0.0000) 26 O -0.002044 3.064142 25.783074 ( 0.0000, 0.0000, 0.0000) 27 O 4.505692 4.715938 24.919428 ( 0.0000, 0.0000, 0.0000) 28 O 1.886665 4.715693 24.913239 ( 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 3.193974 6.218477 20.171653 ( 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 -0.007511 6.159485 23.434882 ( 0.0000, 0.0000, 0.0000) 38 O 3.197470 6.219464 22.550057 ( 0.0000, 0.0000, 0.0000) 39 O 1.233131 7.788553 21.437967 ( 0.0000, 0.0000, 0.0000) 40 O 5.159284 7.789039 21.435103 ( 0.0000, 0.0000, 0.0000) 41 O 4.523196 7.699892 24.808077 ( 0.0000, 0.0000, 0.0000) 42 O 1.862666 7.693084 24.800764 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001001 0.017024 21.366272 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196764 1.499872 21.489110 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193783 -0.010664 24.967083 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001542 1.523389 24.767806 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001267 3.118815 21.406832 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195956 4.659401 21.449126 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001303 4.580108 24.618228 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002269 6.234502 21.464673 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196059 7.813964 21.490096 ( 0.0000, 0.0000, 0.0000) 67 O 3.178755 -0.113175 26.642982 ( 0.0000, 0.0000, 0.0000) 68 O 1.967821 1.507385 24.777034 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195703 6.262014 25.315561 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195356 3.117466 25.273383 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.002788 8.075554 24.656299 ( 0.0000, 0.0000, 0.0000) 72 O 3.176073 2.994489 26.901438 ( 0.0000, 0.0000, 0.0000) 73 O 3.191399 6.314145 26.958325 ( 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 21:55:52 -3.09 +inf -535.551935 3 1 iter: 2 21:56:54 -2.58 -2.63 -542.389582 3 1 iter: 3 21:57:56 -2.77 -1.70 -535.511740 3 1 iter: 4 21:58:58 -3.62 -2.95 -535.503649 3 1 iter: 5 22:00:00 -4.21 -3.25 -535.494319 3 1 iter: 6 22:01:02 -4.55 -3.49 -535.490624 2 1 iter: 7 22:02:04 -5.01 -3.75 -535.490797 2 1 iter: 8 22:03:06 -5.21 -3.81 -535.491317 2 1 iter: 9 22:04:09 -5.45 -3.96 -535.490705 2 1 iter: 10 22:05:11 -5.83 -4.05 -535.490990 2 1 iter: 11 22:06:13 -5.81 -4.10 -535.493061 2 1 iter: 12 22:07:15 -6.25 -3.71 -535.491613 2 1 iter: 13 22:08:17 -6.41 -4.02 -535.491556 2 1 iter: 14 22:09:19 -6.74 -4.03 -535.491123 2 1 iter: 15 22:10:21 -7.10 -4.29 -535.491375 2 1 iter: 16 22:11:23 -7.08 -4.14 -535.490844 2 1 iter: 17 22:12:25 -7.20 -4.59 -535.490670 2 1 iter: 18 22:13:28 -7.67 -4.74 -535.490844 2 1 Converged after 18 iterations. Dipole moment: (-55.770859, -42.161244, -0.668090) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.987255 Potential: -593.428340 External: +0.000000 XC: -396.985090 Entropy (-ST): -1.661686 Local: +24.766174 -------------------------- Free energy: -536.321686 Extrapolated: -535.490844 Dipole-layer corrected work functions: 5.683453, 7.710381 eV Fermi level: -6.69692 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79383 0.48330 0 335 -6.68312 0.31037 0 336 -6.65546 0.26520 0 337 -6.62725 0.22171 1 334 -6.76511 0.44278 1 335 -6.72254 0.37580 1 336 -6.69017 0.32209 1 337 -6.65606 0.26618 No gap Forces in eV/Ang: 0 O -0.00025 0.02824 -0.33366 1 O 0.00037 0.00441 0.51658 2 O -0.45358 -0.00708 -0.66068 3 O 0.45364 -0.00713 -0.66051 4 O 0.00078 0.00829 -0.00176 5 O 0.00055 0.02168 0.08502 6 O -0.00734 0.02686 -0.05740 7 O 0.00638 0.02626 -0.06040 8 O 0.00167 -0.02472 -0.02009 9 O -0.00027 0.01581 0.02151 10 O 0.00113 -0.00092 0.02476 11 O 0.00040 -0.00152 0.02389 12 O -0.00335 -0.03179 -0.00498 13 O -0.01354 -0.01484 -0.00532 14 O -0.00027 0.00047 -0.30321 15 O 0.00047 0.01241 0.56129 16 O -0.45568 -0.00202 -0.64231 17 O 0.45585 -0.00191 -0.64203 18 O -0.00130 0.01322 -0.00104 19 O 0.00135 -0.09354 0.24354 20 O -0.07166 -0.00672 -0.00820 21 O 0.06955 -0.00882 -0.01253 22 O -0.00419 -0.00642 0.00850 23 O -0.00134 0.00852 0.00168 24 O -0.00278 -0.00522 0.00118 25 O -0.00306 -0.00404 -0.00447 26 O -0.00239 -0.00175 0.03069 27 O 0.04675 -0.01904 0.04703 28 O -0.06034 -0.00761 0.03494 29 O -0.00011 -0.03778 -0.32197 30 O 0.00190 -0.00126 0.54994 31 O -0.44928 0.00932 -0.66029 32 O 0.44947 0.00925 -0.66010 33 O 0.00103 0.01239 0.01465 34 O 0.00092 0.02175 0.51637 35 O -0.00206 -0.02658 -0.07382 36 O 0.00041 -0.02438 -0.07854 37 O -0.00208 -0.06004 -0.00301 38 O 0.00018 0.01007 0.00980 39 O 0.00136 -0.02068 -0.00287 40 O -0.00400 -0.02125 -0.00180 41 O 0.00820 0.01282 0.01274 42 O 0.00123 0.01423 0.01404 43 O 0.00031 0.00395 1.47694 44 O 0.00021 -0.01395 1.41470 45 O 0.00021 0.01632 1.41318 46 Ru -0.00001 -0.00077 1.63623 47 Ru -0.00057 0.07380 -2.41930 48 Ru -0.00090 -0.02753 0.13050 49 Ru 0.00158 0.06628 -0.43795 50 Ru -0.00162 -0.01522 -0.03905 51 Ru -0.00221 0.00752 0.00805 52 Ru 0.01002 0.05508 0.00723 53 Ru -0.00144 -0.01168 0.02478 54 Ru 0.00002 -0.00399 1.62311 55 Ru -0.00112 0.00755 -2.38994 56 Ru -0.00147 -0.16877 0.35140 57 Ru 0.00121 0.16412 -0.24744 58 Ru -0.00064 -0.00476 -0.01493 59 Ru -0.00015 0.01178 0.00420 60 Ru -0.00983 0.00288 0.06365 61 Ru 0.00013 0.00649 1.62094 62 Ru -0.00097 -0.08548 -2.41953 63 Ru -0.00652 0.12537 0.31693 64 Ru 0.00160 -0.19963 -0.30858 65 Ru 0.00007 -0.02490 0.04597 66 Ru -0.00052 0.03516 -0.00170 67 O 0.00117 0.01612 0.01317 68 O 0.01035 0.00882 0.00796 69 Ti 0.00156 -0.02824 -0.01844 70 Ti -0.00220 0.03840 0.00334 71 Ti 0.01700 -0.03638 0.04006 72 O 0.01505 -0.02935 0.01922 73 O 0.00332 0.04218 0.01329 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.196809 -0.007149 20.147717 ( 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 -0.003381 0.075585 23.359474 ( 0.0000, 0.0000, 0.0000) 9 O 3.197674 -0.034860 22.848298 ( 0.0000, 0.0000, 0.0000) 10 O 1.242028 1.553063 21.413530 ( 0.0000, 0.0000, 0.0000) 11 O 5.151694 1.553069 21.412870 ( 0.0000, 0.0000, 0.0000) 12 O 0.002437 0.035586 25.973180 ( 0.0000, 0.0000, 0.0000) 13 O 4.423725 1.506419 24.787773 ( 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 3.196238 3.100887 20.179708 ( 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 -0.003665 3.095533 23.409027 ( 0.0000, 0.0000, 0.0000) 23 O 3.197723 3.097876 22.580679 ( 0.0000, 0.0000, 0.0000) 24 O 1.224622 4.675363 21.426838 ( 0.0000, 0.0000, 0.0000) 25 O 5.167117 4.674475 21.420928 ( 0.0000, 0.0000, 0.0000) 26 O -0.002153 3.063082 25.784450 ( 0.0000, 0.0000, 0.0000) 27 O 4.506327 4.716337 24.924027 ( 0.0000, 0.0000, 0.0000) 28 O 1.885444 4.716383 24.917077 ( 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 3.193836 6.219238 20.171726 ( 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 -0.008081 6.156145 23.435349 ( 0.0000, 0.0000, 0.0000) 38 O 3.197463 6.220185 22.549311 ( 0.0000, 0.0000, 0.0000) 39 O 1.232978 7.789021 21.437946 ( 0.0000, 0.0000, 0.0000) 40 O 5.159396 7.789562 21.435125 ( 0.0000, 0.0000, 0.0000) 41 O 4.523901 7.700095 24.809518 ( 0.0000, 0.0000, 0.0000) 42 O 1.862992 7.694056 24.802928 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001010 0.017178 21.366163 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196728 1.500594 21.488466 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194126 -0.009017 24.967609 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001442 1.522155 24.769093 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001278 3.118900 21.407012 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195923 4.659617 21.449426 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001731 4.579240 24.619817 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002338 6.234199 21.464456 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196038 7.815187 21.490944 ( 0.0000, 0.0000, 0.0000) 67 O 3.178769 -0.113513 26.643638 ( 0.0000, 0.0000, 0.0000) 68 O 1.967389 1.509011 24.777570 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195665 6.264465 25.317914 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195085 3.117646 25.275417 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.002540 8.073853 24.657923 ( 0.0000, 0.0000, 0.0000) 72 O 3.176017 2.991954 26.903218 ( 0.0000, 0.0000, 0.0000) 73 O 3.191243 6.316481 26.960547 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:15:40 -3.36 +inf -535.685589 3 1 iter: 2 22:16:42 -2.16 -2.41 -555.060534 3 1 iter: 3 22:17:44 -2.44 -1.48 -535.938105 4 1 iter: 4 22:18:46 -2.93 -2.35 -535.503150 3 1 iter: 5 22:19:49 -3.48 -3.29 -535.495016 3 1 iter: 6 22:20:51 -4.05 -3.52 -535.493451 3 1 iter: 7 22:21:53 -4.58 -3.71 -535.493875 2 1 iter: 8 22:22:56 -4.92 -3.77 -535.498706 3 1 iter: 9 22:23:58 -5.22 -3.39 -535.494828 2 1 iter: 10 22:25:00 -5.46 -3.68 -535.492890 2 1 iter: 11 22:26:02 -5.65 -3.98 -535.493408 2 1 iter: 12 22:27:04 -5.81 -3.94 -535.493334 2 1 iter: 13 22:28:06 -6.05 -3.91 -535.492677 2 1 iter: 14 22:29:08 -6.22 -4.13 -535.491765 2 1 iter: 15 22:30:10 -6.55 -4.19 -535.492610 2 1 iter: 16 22:31:11 -6.30 -4.17 -535.491890 2 1 iter: 17 22:32:13 -6.33 -4.55 -535.491299 2 1 iter: 18 22:33:15 -6.78 -4.12 -535.491523 2 1 iter: 19 22:34:17 -7.27 -4.34 -535.491551 2 1 iter: 20 22:35:19 -6.81 -4.37 -535.491754 2 1 iter: 21 22:36:22 -6.78 -4.68 -535.491942 2 1 iter: 22 22:37:23 -7.49 -4.97 -535.491901 2 1 Converged after 22 iterations. Dipole moment: (-55.717261, -42.111146, -0.667715) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.739227 Potential: -593.233236 External: +0.000000 XC: -396.936368 Entropy (-ST): -1.661913 Local: +24.769432 -------------------------- Free energy: -536.322858 Extrapolated: -535.491901 Dipole-layer corrected work functions: 5.683871, 7.709661 eV Fermi level: -6.69677 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79334 0.48285 0 335 -6.68308 0.31056 0 336 -6.65488 0.26453 0 337 -6.62712 0.22173 1 334 -6.76505 0.44292 1 335 -6.72241 0.37584 1 336 -6.69005 0.32215 1 337 -6.65586 0.26609 No gap Forces in eV/Ang: 0 O -0.00025 0.02810 -0.33241 1 O 0.00035 0.00541 0.51843 2 O -0.45329 -0.00689 -0.66123 3 O 0.45335 -0.00694 -0.66105 4 O 0.00067 0.01213 -0.00376 5 O 0.00064 0.02343 0.08340 6 O -0.00712 0.02670 -0.05644 7 O 0.00613 0.02603 -0.05959 8 O 0.00180 -0.03805 -0.00323 9 O 0.00006 0.00716 0.01736 10 O 0.00749 -0.00149 0.02274 11 O -0.00578 -0.00188 0.02327 12 O -0.00514 -0.02788 -0.00985 13 O -0.01934 -0.02058 0.00149 14 O -0.00027 0.00160 -0.30215 15 O 0.00054 0.01225 0.56298 16 O -0.45543 -0.00224 -0.64290 17 O 0.45562 -0.00212 -0.64261 18 O -0.00130 0.01113 0.00425 19 O 0.00180 -0.09272 0.24503 20 O -0.07197 -0.00629 -0.00735 21 O 0.06975 -0.00842 -0.01185 22 O -0.00594 0.00224 0.00290 23 O -0.00108 0.01245 -0.00036 24 O -0.00611 -0.00429 -0.00029 25 O -0.00041 -0.00204 -0.00589 26 O -0.00320 -0.00930 0.02659 27 O 0.03754 -0.02107 0.03947 28 O -0.04679 -0.01521 0.03098 29 O -0.00011 -0.03814 -0.32154 30 O 0.00199 -0.00174 0.55109 31 O -0.44896 0.00939 -0.66084 32 O 0.44915 0.00931 -0.66064 33 O 0.00177 0.01052 0.01358 34 O 0.00114 0.02252 0.52249 35 O -0.00227 -0.02612 -0.07318 36 O 0.00060 -0.02382 -0.07804 37 O 0.00579 -0.03290 0.00032 38 O 0.00061 0.01105 0.02069 39 O -0.00003 -0.02522 -0.00084 40 O -0.00315 -0.02558 -0.00023 41 O 0.00414 0.01017 0.01566 42 O -0.00131 0.00471 0.00630 43 O 0.00033 0.00455 1.47613 44 O 0.00021 -0.01419 1.41383 45 O 0.00022 0.01606 1.41252 46 Ru -0.00001 -0.00035 1.63585 47 Ru -0.00060 0.07414 -2.42119 48 Ru -0.00078 -0.02980 0.13050 49 Ru 0.00158 0.06666 -0.43729 50 Ru -0.00190 -0.02003 -0.03009 51 Ru -0.00141 0.00079 0.02263 52 Ru 0.00162 0.03183 0.00035 53 Ru -0.00325 0.00447 -0.00629 54 Ru 0.00004 -0.00388 1.62302 55 Ru -0.00117 0.00736 -2.39235 56 Ru -0.00176 -0.16927 0.34765 57 Ru 0.00118 0.16173 -0.24756 58 Ru -0.00164 -0.00684 -0.00938 59 Ru -0.00097 0.01671 -0.00310 60 Ru -0.00833 -0.00557 0.05243 61 Ru 0.00014 0.00606 1.62070 62 Ru -0.00100 -0.08584 -2.42117 63 Ru -0.00683 0.12717 0.32033 64 Ru 0.00165 -0.19820 -0.30745 65 Ru -0.00058 -0.02243 0.04403 66 Ru -0.00103 0.02729 -0.00499 67 O 0.00308 0.02259 0.00877 68 O 0.01790 0.00631 0.01178 69 Ti 0.00244 -0.04660 -0.00216 70 Ti 0.00062 0.04775 0.00249 71 Ti 0.01415 -0.00837 0.01408 72 O 0.02352 -0.02531 0.01938 73 O -0.00327 0.03046 0.01101 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O ORu O Ru Ru O O ORu O 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 Ru O O ORu 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 3.196836 -0.006953 20.148902 ( 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 -0.003488 0.072264 23.359470 ( 0.0000, 0.0000, 0.0000) 9 O 3.197531 -0.035068 22.852279 ( 0.0000, 0.0000, 0.0000) 10 O 1.241329 1.554032 21.414377 ( 0.0000, 0.0000, 0.0000) 11 O 5.152413 1.554061 21.413452 ( 0.0000, 0.0000, 0.0000) 12 O 0.002573 0.034510 25.975084 ( 0.0000, 0.0000, 0.0000) 13 O 4.424056 1.509843 24.787391 ( 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 3.195907 3.101031 20.179711 ( 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 -0.004244 3.096458 23.411859 ( 0.0000, 0.0000, 0.0000) 23 O 3.197663 3.098793 22.581569 ( 0.0000, 0.0000, 0.0000) 24 O 1.225227 4.675263 21.427077 ( 0.0000, 0.0000, 0.0000) 25 O 5.166046 4.674012 21.419930 ( 0.0000, 0.0000, 0.0000) 26 O -0.002440 3.061858 25.788247 ( 0.0000, 0.0000, 0.0000) 27 O 4.508151 4.717166 24.938026 ( 0.0000, 0.0000, 0.0000) 28 O 1.882375 4.717757 24.929136 ( 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 3.193445 6.220720 20.171983 ( 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 -0.009278 6.149654 23.436179 ( 0.0000, 0.0000, 0.0000) 38 O 3.197471 6.221510 22.548017 ( 0.0000, 0.0000, 0.0000) 39 O 1.232599 7.789695 21.438115 ( 0.0000, 0.0000, 0.0000) 40 O 5.159529 7.790359 21.435266 ( 0.0000, 0.0000, 0.0000) 41 O 4.525717 7.698912 24.814336 ( 0.0000, 0.0000, 0.0000) 42 O 1.862928 7.694049 24.808584 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001094 0.017437 21.365675 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196636 1.501926 21.487882 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194545 -0.006039 24.967392 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001359 1.521832 24.771568 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001376 3.119348 21.407387 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195765 4.660233 21.450000 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002712 4.579034 24.624639 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002585 6.233520 21.464745 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195915 7.817555 21.492645 ( 0.0000, 0.0000, 0.0000) 67 O 3.178737 -0.114882 26.644019 ( 0.0000, 0.0000, 0.0000) 68 O 1.967036 1.513265 24.779147 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195575 6.268389 25.330189 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194543 3.118492 25.283821 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.002001 8.071554 24.660476 ( 0.0000, 0.0000, 0.0000) 72 O 3.175674 2.983830 26.911045 ( 0.0000, 0.0000, 0.0000) 73 O 3.190404 6.321702 26.971802 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:39:36 -2.54 +inf -535.546525 3 1 iter: 2 22:40:38 -2.56 -2.67 -541.516097 3 1 iter: 3 22:41:40 -2.75 -1.74 -535.514697 3 1 iter: 4 22:42:42 -3.55 -2.88 -535.508168 3 1 iter: 5 22:43:44 -4.31 -3.09 -535.500250 3 1 iter: 6 22:44:46 -4.67 -3.41 -535.496428 2 1 iter: 7 22:45:48 -4.98 -3.59 -535.495688 3 1 iter: 8 22:46:51 -4.94 -3.67 -535.494897 3 1 iter: 9 22:47:53 -5.22 -3.74 -535.493083 2 1 iter: 10 22:48:55 -5.60 -3.69 -535.494986 2 1 iter: 11 22:49:58 -5.60 -3.74 -535.494695 3 1 iter: 12 22:51:00 -5.53 -3.76 -535.493277 3 1 iter: 13 22:52:02 -5.60 -4.02 -535.493227 2 1 iter: 14 22:53:04 -6.02 -4.03 -535.493640 2 1 iter: 15 22:54:06 -6.44 -4.29 -535.493211 2 1 iter: 16 22:55:08 -6.64 -4.03 -535.493645 2 1 iter: 17 22:56:10 -6.34 -4.33 -535.493918 2 1 iter: 18 22:57:12 -6.90 -4.39 -535.493947 2 1 iter: 19 22:58:14 -6.83 -4.56 -535.493922 2 1 iter: 20 22:59:17 -6.83 -4.69 -535.494234 2 1 iter: 21 23:00:19 -7.34 -4.50 -535.493842 2 1 iter: 22 23:01:21 -7.32 -4.68 -535.494114 2 1 iter: 23 23:02:23 -7.62 -4.69 -535.494062 2 1 Converged after 23 iterations. Dipole moment: (-55.568314, -41.964150, -0.668841) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.932597 Potential: -592.576554 External: +0.000000 XC: -396.785534 Entropy (-ST): -1.660883 Local: +24.765870 -------------------------- Free energy: -536.324504 Extrapolated: -535.494062 Dipole-layer corrected work functions: 5.683688, 7.712895 eV Fermi level: -6.69829 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79509 0.48315 0 335 -6.68456 0.31048 0 336 -6.65579 0.26355 0 337 -6.62862 0.22170 1 334 -6.76688 0.44337 1 335 -6.72446 0.37671 1 336 -6.69187 0.32263 1 337 -6.65693 0.26536 No gap Forces in eV/Ang: 0 O -0.00028 0.02819 -0.33329 1 O 0.00029 0.00633 0.52023 2 O -0.45269 -0.00704 -0.66154 3 O 0.45278 -0.00710 -0.66134 4 O 0.00032 0.02322 -0.01510 5 O 0.00071 0.02695 0.08023 6 O -0.00704 0.02609 -0.05533 7 O 0.00595 0.02519 -0.05884 8 O 0.00291 -0.02683 0.03229 9 O 0.00105 0.00683 -0.00103 10 O 0.02200 -0.00678 0.01347 11 O -0.02194 -0.00760 0.01594 12 O -0.00895 -0.00217 -0.02296 13 O -0.02779 -0.04060 0.00674 14 O -0.00030 0.00316 -0.30288 15 O 0.00069 0.01206 0.56470 16 O -0.45492 -0.00215 -0.64323 17 O 0.45514 -0.00202 -0.64290 18 O -0.00058 0.01484 0.00999 19 O 0.00267 -0.09211 0.25012 20 O -0.07257 -0.00505 -0.00616 21 O 0.07003 -0.00721 -0.01114 22 O -0.00825 0.02492 -0.01046 23 O -0.00071 0.01410 -0.01343 24 O -0.01677 -0.00331 -0.00430 25 O 0.01004 0.00190 -0.00773 26 O -0.00382 -0.02576 0.02452 27 O 0.00209 0.01043 0.02691 28 O -0.00162 -0.00860 0.02611 29 O -0.00010 -0.03892 -0.32198 30 O 0.00221 -0.00189 0.55230 31 O -0.44833 0.00950 -0.66104 32 O 0.44854 0.00941 -0.66081 33 O 0.00441 0.00782 0.01371 34 O 0.00146 0.02375 0.52518 35 O -0.00248 -0.02517 -0.07303 36 O 0.00070 -0.02262 -0.07828 37 O 0.01993 0.05124 -0.01308 38 O 0.00041 0.00862 0.03091 39 O -0.00214 -0.03891 0.00403 40 O -0.00152 -0.03893 0.00306 41 O -0.00571 0.01042 0.02205 42 O -0.01510 -0.00134 -0.00964 43 O 0.00036 0.00472 1.47818 44 O 0.00022 -0.01470 1.41636 45 O 0.00025 0.01656 1.41520 46 Ru -0.00002 -0.00032 1.63370 47 Ru -0.00066 0.07390 -2.41882 48 Ru -0.00055 -0.03337 0.13390 49 Ru 0.00171 0.06716 -0.43663 50 Ru -0.00135 -0.01987 -0.00826 51 Ru 0.00006 -0.00152 0.05388 52 Ru -0.00189 0.01677 0.03211 53 Ru -0.00589 -0.00810 -0.02605 54 Ru 0.00006 -0.00373 1.62138 55 Ru -0.00132 0.00776 -2.39096 56 Ru -0.00230 -0.17042 0.34361 57 Ru 0.00118 0.16127 -0.24664 58 Ru -0.00219 -0.00781 0.00370 59 Ru -0.00241 0.02672 -0.01028 60 Ru -0.00264 -0.03284 0.05356 61 Ru 0.00015 0.00601 1.61862 62 Ru -0.00108 -0.08641 -2.41938 63 Ru -0.00761 0.13074 0.32624 64 Ru 0.00186 -0.19887 -0.30697 65 Ru -0.00149 -0.01839 0.04810 66 Ru -0.00168 0.00298 -0.00871 67 O 0.00933 0.04353 -0.02209 68 O 0.02520 -0.01906 0.00268 69 Ti 0.00035 -0.06268 0.01488 70 Ti 0.00346 0.04856 0.00363 71 Ti 0.01029 0.02841 -0.01164 72 O 0.02936 -0.00231 0.00689 73 O -0.00040 0.00485 0.02859 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O ORu O Ru Ru O O ORu O 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 Ru O O ORu 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 3.196827 -0.006625 20.149684 ( 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 -0.003660 0.072170 23.360621 ( 0.0000, 0.0000, 0.0000) 9 O 3.197489 -0.035746 22.855477 ( 0.0000, 0.0000, 0.0000) 10 O 1.241263 1.555238 21.415170 ( 0.0000, 0.0000, 0.0000) 11 O 5.152508 1.555305 21.414130 ( 0.0000, 0.0000, 0.0000) 12 O 0.002710 0.035496 25.975616 ( 0.0000, 0.0000, 0.0000) 13 O 4.423310 1.511797 24.788389 ( 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 3.195649 3.101050 20.179792 ( 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 -0.004802 3.099577 23.413885 ( 0.0000, 0.0000, 0.0000) 23 O 3.197645 3.099602 22.581472 ( 0.0000, 0.0000, 0.0000) 24 O 1.225104 4.675682 21.426967 ( 0.0000, 0.0000, 0.0000) 25 O 5.165626 4.674236 21.418661 ( 0.0000, 0.0000, 0.0000) 26 O -0.002654 3.061492 25.791030 ( 0.0000, 0.0000, 0.0000) 27 O 4.509309 4.718835 24.952336 ( 0.0000, 0.0000, 0.0000) 28 O 1.880502 4.719299 24.941876 ( 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 3.193066 6.221444 20.172087 ( 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 -0.010064 6.147433 23.435753 ( 0.0000, 0.0000, 0.0000) 38 O 3.197482 6.221888 22.547305 ( 0.0000, 0.0000, 0.0000) 39 O 1.232300 7.789787 21.438742 ( 0.0000, 0.0000, 0.0000) 40 O 5.159479 7.790550 21.435678 ( 0.0000, 0.0000, 0.0000) 41 O 4.527147 7.696681 24.819595 ( 0.0000, 0.0000, 0.0000) 42 O 1.861669 7.692065 24.813416 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001193 0.017896 21.365546 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196593 1.502585 21.488710 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194602 -0.004044 24.966379 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001469 1.522792 24.773195 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001494 3.120205 21.407801 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195546 4.660841 21.450157 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.003326 4.580258 24.629904 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002880 6.233369 21.465759 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195744 7.818425 21.493521 ( 0.0000, 0.0000, 0.0000) 67 O 3.178866 -0.116270 26.642419 ( 0.0000, 0.0000, 0.0000) 68 O 1.967555 1.516195 24.780631 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195394 6.269768 25.347112 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194202 3.119558 25.294512 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.001717 8.070904 24.662396 ( 0.0000, 0.0000, 0.0000) 72 O 3.174584 2.975371 26.920987 ( 0.0000, 0.0000, 0.0000) 73 O 3.189517 6.325229 26.987987 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:04:34 -2.42 +inf -535.867117 3 1 iter: 2 23:05:36 -1.86 -2.28 -569.968273 3 1 iter: 3 23:06:39 -2.31 -1.33 -538.701288 3 1 iter: 4 23:07:41 -2.33 -1.90 -535.521055 3 1 iter: 5 23:08:43 -3.16 -2.89 -535.521299 3 1 iter: 6 23:09:45 -3.75 -2.96 -535.504686 3 1 iter: 7 23:10:47 -4.05 -3.37 -535.501870 3 1 iter: 8 23:11:49 -4.51 -3.19 -535.526014 3 1 iter: 9 23:12:51 -4.43 -2.97 -535.506362 3 1 iter: 10 23:13:53 -4.42 -3.23 -535.503176 3 1 iter: 11 23:14:55 -4.63 -3.34 -535.507179 3 1 iter: 12 23:15:58 -4.90 -3.18 -535.501550 3 1 iter: 13 23:17:00 -4.75 -3.40 -535.495549 3 1 iter: 14 23:18:02 -5.08 -3.21 -535.497515 3 1 iter: 15 23:19:04 -5.31 -3.70 -535.496838 2 1 iter: 16 23:20:06 -5.18 -3.78 -535.495247 2 1 iter: 17 23:21:08 -5.39 -4.03 -535.495858 2 1 iter: 18 23:22:10 -5.59 -4.04 -535.495216 2 1 iter: 19 23:23:12 -5.99 -4.06 -535.495009 2 1 iter: 20 23:24:14 -6.32 -4.13 -535.495656 2 1 iter: 21 23:25:16 -6.47 -4.31 -535.495581 2 1 iter: 22 23:26:18 -6.56 -4.49 -535.495241 2 1 iter: 23 23:27:20 -6.60 -4.43 -535.495832 2 1 iter: 24 23:28:22 -7.01 -4.38 -535.495640 2 1 iter: 25 23:29:24 -7.16 -4.61 -535.495570 2 1 iter: 26 23:30:26 -7.51 -4.71 -535.495511 2 1 Converged after 26 iterations. Dipole moment: (-55.439190, -42.031056, -0.669346) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.137496 Potential: -591.926173 External: +0.000000 XC: -396.641164 Entropy (-ST): -1.659618 Local: +24.764138 -------------------------- Free energy: -536.325321 Extrapolated: -535.495511 Dipole-layer corrected work functions: 5.683455, 7.714193 eV Fermi level: -6.69882 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79535 0.48279 0 335 -6.68546 0.31109 0 336 -6.65545 0.26215 0 337 -6.62953 0.22225 1 334 -6.76806 0.44433 1 335 -6.72519 0.37703 1 336 -6.69247 0.32275 1 337 -6.65690 0.26447 No gap Forces in eV/Ang: 0 O -0.00031 0.02844 -0.33001 1 O 0.00026 0.00606 0.52145 2 O -0.45310 -0.00694 -0.66212 3 O 0.45322 -0.00699 -0.66190 4 O 0.00006 0.02598 -0.01224 5 O 0.00073 0.02905 0.08377 6 O -0.00731 0.02597 -0.05446 7 O 0.00610 0.02487 -0.05835 8 O 0.00357 -0.02563 0.03555 9 O 0.00042 0.00035 -0.00278 10 O 0.01947 -0.01079 0.01348 11 O -0.02176 -0.01223 0.01475 12 O -0.00830 0.00435 -0.02096 13 O -0.02129 -0.03781 0.00301 14 O -0.00033 0.00398 -0.29960 15 O 0.00080 0.01258 0.56558 16 O -0.45535 -0.00201 -0.64382 17 O 0.45559 -0.00188 -0.64345 18 O -0.00053 0.01411 0.01207 19 O 0.00338 -0.09258 0.25429 20 O -0.07327 -0.00440 -0.00489 21 O 0.07044 -0.00672 -0.01033 22 O -0.00546 0.03737 0.00141 23 O -0.00058 0.01730 -0.01210 24 O -0.01436 -0.00521 -0.00434 25 O 0.00881 -0.00121 -0.00628 26 O -0.00709 -0.03348 0.02408 27 O -0.04187 0.00992 -0.00162 28 O 0.03490 -0.00618 0.01421 29 O -0.00010 -0.03950 -0.31863 30 O 0.00241 -0.00226 0.55266 31 O -0.44866 0.00932 -0.66155 32 O 0.44889 0.00922 -0.66129 33 O 0.00595 0.00837 0.01153 34 O 0.00151 0.02599 0.52900 35 O -0.00275 -0.02475 -0.07238 36 O 0.00084 -0.02187 -0.07806 37 O 0.01863 0.05470 0.00702 38 O -0.00020 0.01014 0.02416 39 O -0.00311 -0.03457 0.00460 40 O 0.00106 -0.03449 0.00406 41 O -0.00635 0.00647 0.03747 42 O -0.02044 0.00991 0.00224 43 O 0.00038 0.00443 1.47619 44 O 0.00022 -0.01432 1.41464 45 O 0.00028 0.01647 1.41321 46 Ru -0.00003 -0.00058 1.63630 47 Ru -0.00072 0.07431 -2.41938 48 Ru -0.00042 -0.03304 0.13754 49 Ru 0.00190 0.06809 -0.43613 50 Ru -0.00056 -0.01814 0.01004 51 Ru 0.00038 0.00128 0.05038 52 Ru -0.00326 -0.00552 0.02247 53 Ru -0.00553 -0.01189 -0.04360 54 Ru 0.00007 -0.00306 1.62421 55 Ru -0.00146 0.00812 -2.39310 56 Ru -0.00270 -0.17188 0.34304 57 Ru 0.00121 0.16251 -0.24548 58 Ru -0.00263 -0.01088 0.00793 59 Ru -0.00288 0.02626 -0.01122 60 Ru 0.00175 -0.03948 0.02645 61 Ru 0.00017 0.00564 1.62109 62 Ru -0.00116 -0.08720 -2.42040 63 Ru -0.00827 0.13245 0.32623 64 Ru 0.00209 -0.20152 -0.30667 65 Ru -0.00120 -0.01461 0.03865 66 Ru -0.00163 -0.00895 -0.00768 67 O 0.01240 0.05501 0.00219 68 O 0.01261 -0.03337 -0.01122 69 Ti -0.00065 -0.02823 -0.03081 70 Ti 0.00211 0.04463 0.00752 71 Ti 0.00345 0.04241 -0.03320 72 O 0.03989 0.00941 -0.00816 73 O 0.02611 0.03212 0.00313 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti ORu O Ti O O O O Ru O ORu O Ru Ru O O ORu O 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 Ru O O ORu 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 3.196840 -0.006096 20.149158 ( 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 -0.003534 0.071506 23.360657 ( 0.0000, 0.0000, 0.0000) 9 O 3.197512 -0.035384 22.854797 ( 0.0000, 0.0000, 0.0000) 10 O 1.241767 1.554776 21.415465 ( 0.0000, 0.0000, 0.0000) 11 O 5.152001 1.554807 21.414497 ( 0.0000, 0.0000, 0.0000) 12 O 0.002460 0.035136 25.975212 ( 0.0000, 0.0000, 0.0000) 13 O 4.422813 1.510134 24.788249 ( 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 3.195691 3.101476 20.180005 ( 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 -0.004845 3.099184 23.413311 ( 0.0000, 0.0000, 0.0000) 23 O 3.197625 3.099831 22.581181 ( 0.0000, 0.0000, 0.0000) 24 O 1.224711 4.675492 21.426922 ( 0.0000, 0.0000, 0.0000) 25 O 5.165980 4.674211 21.418815 ( 0.0000, 0.0000, 0.0000) 26 O -0.002734 3.060675 25.790877 ( 0.0000, 0.0000, 0.0000) 27 O 4.509191 4.718335 24.949159 ( 0.0000, 0.0000, 0.0000) 28 O 1.880620 4.718542 24.939202 ( 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 3.193299 6.221534 20.172454 ( 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 -0.009440 6.148734 23.435556 ( 0.0000, 0.0000, 0.0000) 38 O 3.197486 6.222037 22.548249 ( 0.0000, 0.0000, 0.0000) 39 O 1.232365 7.788760 21.438694 ( 0.0000, 0.0000, 0.0000) 40 O 5.159419 7.789487 21.435678 ( 0.0000, 0.0000, 0.0000) 41 O 4.526577 7.697732 24.818951 ( 0.0000, 0.0000, 0.0000) 42 O 1.861841 7.693057 24.812176 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001203 0.017259 21.365139 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196592 1.502402 21.489765 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194589 -0.004104 24.967208 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001591 1.522045 24.772185 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001522 3.119679 21.407518 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195542 4.661376 21.449845 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.003262 4.579327 24.630019 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002830 6.232844 21.467041 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195748 7.818483 21.492995 ( 0.0000, 0.0000, 0.0000) 67 O 3.179137 -0.114598 26.642752 ( 0.0000, 0.0000, 0.0000) 68 O 1.967969 1.514824 24.780271 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195453 6.268161 25.342416 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194342 3.120938 25.291831 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.001497 8.071129 24.662031 ( 0.0000, 0.0000, 0.0000) 72 O 3.175756 2.977456 26.918377 ( 0.0000, 0.0000, 0.0000) 73 O 3.190009 6.325103 26.984025 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:32:38 -3.47 +inf -535.506334 3 1 iter: 2 23:33:40 -3.68 -3.25 -535.900479 3 1 iter: 3 23:34:43 -3.95 -2.26 -535.495899 3 1 iter: 4 23:35:45 -4.63 -3.70 -535.495646 3 1 iter: 5 23:36:47 -5.20 -3.62 -535.495525 3 1 iter: 6 23:37:49 -5.68 -3.94 -535.495540 1 1 iter: 7 23:38:51 -5.72 -3.91 -535.495920 2 1 iter: 8 23:39:53 -5.80 -4.18 -535.497459 2 1 iter: 9 23:40:55 -6.47 -3.90 -535.495847 2 1 iter: 10 23:41:57 -6.36 -4.16 -535.496113 2 1 iter: 11 23:43:00 -6.45 -4.25 -535.496730 2 1 iter: 12 23:44:02 -6.45 -4.11 -535.496594 2 1 iter: 13 23:45:04 -6.91 -4.35 -535.496400 2 1 iter: 14 23:46:06 -7.26 -4.57 -535.496447 2 1 iter: 15 23:47:08 -7.10 -4.52 -535.496042 2 1 iter: 16 23:48:10 -7.58 -4.71 -535.496128 2 1 Converged after 16 iterations. Dipole moment: (-55.466779, -42.140986, -0.668631) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.346917 Potential: -592.092414 External: +0.000000 XC: -396.679879 Entropy (-ST): -1.659985 Local: +24.759240 -------------------------- Free energy: -536.326121 Extrapolated: -535.496128 Dipole-layer corrected work functions: 5.684032, 7.712601 eV Fermi level: -6.69832 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79478 0.48271 0 335 -6.68498 0.31113 0 336 -6.65513 0.26245 0 337 -6.62910 0.22236 1 334 -6.76751 0.44426 1 335 -6.72450 0.37672 1 336 -6.69189 0.32263 1 337 -6.65675 0.26503 No gap Forces in eV/Ang: 0 O -0.00029 0.02817 -0.33385 1 O 0.00025 0.00535 0.52184 2 O -0.45317 -0.00713 -0.66167 3 O 0.45329 -0.00719 -0.66146 4 O -0.00026 0.01903 -0.00269 5 O 0.00056 0.02795 0.08041 6 O -0.00746 0.02701 -0.05597 7 O 0.00626 0.02596 -0.05979 8 O 0.00219 -0.02663 0.01168 9 O 0.00001 -0.00296 -0.00270 10 O 0.00886 -0.01442 0.01262 11 O -0.01168 -0.01555 0.01305 12 O -0.00657 0.00208 -0.01114 13 O -0.00887 -0.01330 0.00263 14 O -0.00033 0.00317 -0.30329 15 O 0.00077 0.01218 0.56592 16 O -0.45553 -0.00219 -0.64325 17 O 0.45577 -0.00207 -0.64290 18 O -0.00067 0.01069 0.00960 19 O 0.00309 -0.09592 0.25203 20 O -0.07333 -0.00444 -0.00593 21 O 0.07062 -0.00658 -0.01108 22 O -0.00670 0.02974 0.00714 23 O -0.00041 0.01741 -0.00436 24 O -0.00576 -0.00551 -0.00181 25 O 0.00273 -0.00312 -0.00376 26 O -0.00776 -0.03344 0.02076 27 O -0.04429 0.01115 0.01479 28 O 0.04102 -0.00414 0.02543 29 O -0.00010 -0.03961 -0.32228 30 O 0.00226 -0.00219 0.55277 31 O -0.44880 0.00966 -0.66109 32 O 0.44903 0.00956 -0.66085 33 O 0.00370 0.00830 0.00504 34 O 0.00132 0.02433 0.53259 35 O -0.00279 -0.02483 -0.07317 36 O 0.00095 -0.02214 -0.07856 37 O 0.01501 0.03422 0.02714 38 O -0.00029 0.00955 0.02033 39 O -0.00375 -0.01856 0.00450 40 O 0.00365 -0.01931 0.00491 41 O -0.01280 -0.00433 0.03455 42 O -0.00440 -0.00751 0.00567 43 O 0.00037 0.00438 1.47670 44 O 0.00022 -0.01483 1.41491 45 O 0.00027 0.01646 1.41350 46 Ru -0.00004 -0.00033 1.63474 47 Ru -0.00070 0.07422 -2.42106 48 Ru -0.00040 -0.02910 0.13383 49 Ru 0.00190 0.06839 -0.43708 50 Ru -0.00001 -0.01295 0.01874 51 Ru 0.00018 0.00390 0.02692 52 Ru -0.00431 -0.02540 0.00496 53 Ru -0.00376 0.00136 -0.03423 54 Ru 0.00007 -0.00368 1.62238 55 Ru -0.00140 0.00781 -2.39311 56 Ru -0.00265 -0.17198 0.34662 57 Ru 0.00122 0.16545 -0.24434 58 Ru -0.00272 -0.01250 0.00964 59 Ru -0.00260 0.01650 -0.00367 60 Ru 0.00171 -0.02461 0.01258 61 Ru 0.00016 0.00595 1.61932 62 Ru -0.00113 -0.08640 -2.42102 63 Ru -0.00788 0.13321 0.32682 64 Ru 0.00211 -0.20356 -0.30577 65 Ru -0.00111 -0.00852 0.01544 66 Ru -0.00107 -0.00689 -0.00074 67 O 0.00543 0.04246 0.02158 68 O 0.00531 -0.00970 -0.00796 69 Ti -0.00148 -0.00446 0.01555 70 Ti 0.00133 0.01673 0.00559 71 Ti -0.00478 0.01952 -0.02445 72 O 0.03401 0.01130 -0.00721 73 O 0.02528 0.01103 -0.02883 Writing to Ti-ABD1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.306 4.305 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 505.820 505.820 1.0% | Hamiltonian: 21.290 0.005 0.0% | Atomic: 2.678 0.033 0.0% | XC Correction: 2.646 2.646 0.0% | Calculate atomic Hamiltonians: 0.318 0.318 0.0% | Communicate: 8.965 8.965 0.0% | Hartree integrate/restrict: 0.200 0.200 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.643 2.056 0.0% | Communicate bwd 0: 0.641 0.641 0.0% | Communicate bwd 1: 0.725 0.725 0.0% | Communicate fwd 0: 0.622 0.622 0.0% | Communicate fwd 1: 0.773 0.773 0.0% | fft: 0.394 0.394 0.0% | fft2: 0.432 0.432 0.0% | XC 3D grid: 3.460 3.460 0.0% | vbar: 0.021 0.021 0.0% | LCAO initialization: 50.153 4.491 0.0% | LCAO eigensolver: 22.706 0.018 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.667 6.667 0.0% | Orbital Layouts: 15.947 15.947 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.073 0.073 0.0% | LCAO to grid: 19.452 19.452 0.0% | Set positions (LCAO WFS): 3.504 2.810 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.365 0.365 0.0% | mktci: 0.324 0.324 0.0% | Redistribute: 0.052 0.052 0.0% | SCF-cycle: 50021.206 30.532 0.1% | Davidson: 49192.219 8267.949 15.8% |-----| Apply hamiltonian: 1223.320 1223.320 2.3% || Subspace diag: 7316.223 0.509 0.0% | calc_h_matrix: 2938.371 2012.536 3.9% |-| Apply hamiltonian: 925.836 925.836 1.8% || diagonalize: 460.894 460.894 0.9% | rotate_psi: 3916.448 3916.448 7.5% |--| calc. matrices: 20562.999 15075.064 28.9% |-----------| Apply hamiltonian: 5487.935 5487.935 10.5% |---| diagonalize: 4039.951 4039.951 7.7% |--| rotate_psi: 7781.777 7781.777 14.9% |-----| Density: 101.495 0.027 0.0% | Atomic density matrices: 12.529 12.529 0.0% | Mix: 4.328 4.328 0.0% | Multipole moments: 1.063 1.063 0.0% | Pseudo density: 83.548 83.527 0.2% | Symmetrize density: 0.021 0.021 0.0% | Hamiltonian: 487.795 0.113 0.0% | Atomic: 60.971 0.827 0.0% | XC Correction: 60.144 60.144 0.1% | Calculate atomic Hamiltonians: 7.215 7.215 0.0% | Communicate: 205.712 205.712 0.4% | Hartree integrate/restrict: 4.627 4.627 0.0% | Poisson: 129.844 47.108 0.1% | Communicate bwd 0: 14.661 14.661 0.0% | Communicate bwd 1: 16.775 16.775 0.0% | Communicate fwd 0: 14.297 14.297 0.0% | Communicate fwd 1: 17.925 17.925 0.0% | fft: 9.088 9.088 0.0% | fft2: 9.991 9.991 0.0% | XC 3D grid: 78.849 78.849 0.2% | vbar: 0.463 0.463 0.0% | Orthonormalize: 209.165 0.041 0.0% | calc_s_matrix: 37.926 37.926 0.1% | inverse-cholesky: 89.661 89.661 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 81.532 81.532 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1621.688 1621.688 3.1% || ------------------------------------------------------------------- Total: 52224.516 100.0% Memory usage: 505.46 MiB Date: Sun Jan 30 23:48:28 2022