___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node503.cluster Date: Tue Aug 22 06:01:44 2023 Arch: x86_64 Pid: 4102 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: -2962241.168588 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.79 MiB Calculator: 230.53 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.02 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: 223.08 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 686 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O O Ti O O O Ru Ru O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197615 -0.008556 20.171923 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.007123 0.077586 23.309234 ( 0.0000, 0.0000, 0.0000) 9 O 3.200453 0.008956 22.713861 ( 0.0000, 0.0000, 0.0000) 10 O 1.252834 1.553230 21.375845 ( 0.0000, 0.0000, 0.0000) 11 O 5.142778 1.553090 21.372739 ( 0.0000, 0.0000, 0.0000) 12 O -0.001064 0.019067 25.794257 ( 0.0000, 0.0000, 0.0000) 13 O 4.417305 1.551444 24.663380 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198867 3.113625 20.172343 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007830 3.026340 23.309310 ( 0.0000, 0.0000, 0.0000) 23 O 3.200870 3.093301 22.710369 ( 0.0000, 0.0000, 0.0000) 24 O 1.240911 4.671861 21.426203 ( 0.0000, 0.0000, 0.0000) 25 O 5.155048 4.672993 21.424672 ( 0.0000, 0.0000, 0.0000) 26 O 0.000161 3.082310 25.795151 ( 0.0000, 0.0000, 0.0000) 27 O 4.419931 4.647379 24.603701 ( 0.0000, 0.0000, 0.0000) 28 O 1.967500 4.647641 24.597955 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197363 6.216258 20.183235 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002929 6.216101 23.418527 ( 0.0000, 0.0000, 0.0000) 38 O 3.198091 6.215468 22.723404 ( 0.0000, 0.0000, 0.0000) 39 O 1.241551 7.760352 21.426522 ( 0.0000, 0.0000, 0.0000) 40 O 5.154773 7.759607 21.425025 ( 0.0000, 0.0000, 0.0000) 41 O -0.002243 6.214141 25.957961 ( 0.0000, 0.0000, 0.0000) 42 O 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 43 O 1.969562 7.780127 24.604935 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 69 O 3.184543 6.194846 26.502006 ( 0.0000, 0.0000, 0.0000) 70 O 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 71 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 72 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.002060 4.718394 24.866552 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:03:42 +0.44 +inf -672.857319 4 1 iter: 2 06:04:39 +1.80 -1.04 -2003.325586 31 1 iter: 3 06:05:36 +0.11 -0.63 -605.883139 38 1 iter: 4 06:06:33 +1.06 -1.09 -661.526362 34 1 iter: 5 06:07:30 +1.15 -1.09 -653.751541 37 1 iter: 6 06:08:27 +0.43 -1.16 -561.446904 37 1 iter: 7 06:09:24 -0.35 -1.33 -548.296778 4 1 iter: 8 06:10:21 -0.86 -1.39 -542.628710 3 1 iter: 9 06:11:18 -0.54 -1.44 -547.745309 37 1 iter: 10 06:12:15 -0.96 -1.43 -540.932652 4 1 iter: 11 06:13:12 -1.23 -1.48 -539.049213 4 1 iter: 12 06:14:09 -1.52 -1.55 -537.525628 4 1 iter: 13 06:15:06 -1.79 -1.60 -536.967616 4 1 iter: 14 06:16:03 -1.96 -1.66 -538.135520 3 1 iter: 15 06:17:00 -1.87 -1.64 -545.195625 3 1 iter: 16 06:17:57 -1.99 -1.58 -538.091800 3 1 iter: 17 06:18:54 -2.12 -1.82 -538.579342 31 1 iter: 18 06:19:51 -2.34 -1.89 -537.541461 4 1 iter: 19 06:20:48 -2.42 -2.00 -537.289459 4 1 iter: 20 06:21:45 -2.95 -2.01 -536.495047 3 1 iter: 21 06:22:42 -2.92 -2.35 -536.701509 3 1 iter: 22 06:23:39 -3.27 -2.22 -536.465639 3 1 iter: 23 06:24:36 -3.48 -2.43 -536.421724 3 1 iter: 24 06:25:33 -3.55 -2.57 -536.446663 3 1 iter: 25 06:26:30 -3.69 -2.47 -536.401011 3 1 iter: 26 06:27:27 -3.91 -2.69 -536.382969 3 1 iter: 27 06:28:24 -3.89 -2.65 -536.383928 3 1 iter: 28 06:29:21 -4.11 -2.84 -536.369255 3 1 iter: 29 06:30:18 -4.06 -2.94 -536.378286 2 1 iter: 30 06:31:15 -4.15 -2.99 -536.382716 3 1 iter: 31 06:32:12 -4.18 -2.87 -536.390857 2 1 iter: 32 06:33:09 -4.38 -2.99 -536.372471 3 1 iter: 33 06:34:06 -4.73 -3.24 -536.379245 3 1 iter: 34 06:35:03 -4.99 -3.22 -536.371301 3 1 iter: 35 06:36:00 -5.37 -3.45 -536.371829 2 1 iter: 36 06:36:57 -5.00 -3.49 -536.370016 2 1 iter: 37 06:37:54 -5.17 -3.26 -536.373146 2 1 iter: 38 06:38:51 -5.53 -3.51 -536.367826 3 1 iter: 39 06:39:48 -5.45 -3.62 -536.369814 2 1 iter: 40 06:40:45 -5.78 -3.62 -536.368473 2 1 iter: 41 06:41:42 -6.11 -3.66 -536.369069 2 1 iter: 42 06:42:39 -6.24 -3.83 -536.369517 2 1 iter: 43 06:43:36 -6.27 -4.04 -536.369844 2 1 iter: 44 06:44:33 -6.77 -4.24 -536.369998 2 1 iter: 45 06:45:30 -6.71 -4.17 -536.369538 2 1 iter: 46 06:46:27 -6.77 -4.27 -536.370144 2 1 iter: 47 06:47:24 -7.36 -4.30 -536.369612 2 1 iter: 48 06:48:21 -7.29 -4.27 -536.369629 2 1 iter: 49 06:49:18 -7.31 -4.49 -536.369753 2 1 iter: 50 06:50:15 -7.66 -4.82 -536.369784 2 1 Converged after 50 iterations. Dipole moment: (-58.393746, -54.783781, -0.362451) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +408.276845 Potential: -576.637808 External: +0.000000 XC: -391.397247 Entropy (-ST): -1.823526 Local: +24.300190 -------------------------- Free energy: -537.281547 Extrapolated: -536.369784 Dipole-layer corrected work functions: 5.687113, 6.786759 eV Fermi level: -6.23694 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.33102 0.47951 0 342 -6.31267 0.45385 0 343 -6.24448 0.34591 0 344 -6.16937 0.22481 1 341 -6.32066 0.46526 1 342 -6.25371 0.36123 1 343 -6.23617 0.33206 1 344 -6.20412 0.27913 No gap Forces in eV/Ang: 0 O 0.00016 -0.00288 -0.35246 1 O 0.00000 0.00308 0.48438 2 O -0.45713 0.00061 -0.65780 3 O 0.45676 0.00059 -0.65786 4 O 0.00060 -0.00043 0.01812 5 O 0.00526 -0.05120 0.21444 6 O -0.02277 0.00145 -0.03239 7 O 0.02366 0.00219 -0.02938 8 O -0.01387 0.02375 0.23952 9 O -0.00272 -0.00637 0.02971 10 O 0.01034 -0.02292 0.01819 11 O -0.00934 -0.02362 0.01423 12 O -0.00009 -0.53871 0.15994 13 O -0.01721 -0.05260 -0.06894 14 O 0.00030 0.01660 -0.31856 15 O -0.00067 -0.00024 0.50010 16 O -0.45628 -0.00115 -0.65944 17 O 0.45612 -0.00112 -0.65954 18 O -0.00387 0.01479 0.01360 19 O 0.00561 0.03774 0.20095 20 O -0.02211 0.00116 -0.03942 21 O 0.02241 0.00009 -0.03825 22 O 0.00054 0.73297 0.84126 23 O -0.00329 0.01457 -0.03963 24 O -0.01396 -0.06660 0.00544 25 O 0.01402 -0.06785 0.00075 26 O -0.00747 0.35211 -0.69925 27 O 0.18463 0.23524 0.47044 28 O -0.17139 0.22428 0.46661 29 O 0.00037 -0.01000 -0.38095 30 O 0.00048 -0.00440 0.48185 31 O -0.45473 0.00013 -0.66408 32 O 0.45482 0.00015 -0.66420 33 O -0.00040 -0.01104 -0.00502 34 O 0.00472 0.01532 0.57894 35 O -0.02964 -0.00739 -0.04525 36 O 0.02948 -0.00712 -0.04515 37 O 0.00136 -0.36265 0.23849 38 O -0.00140 -0.01999 -0.00053 39 O 0.08130 0.10659 0.02936 40 O -0.08637 0.10839 0.02673 41 O 0.00249 0.32819 0.84815 42 O 0.11612 0.00116 -0.02792 43 O -0.11225 0.00385 -0.01952 44 O -0.00016 -0.00468 1.40526 45 O -0.00006 0.00325 1.40972 46 O -0.00012 0.00150 1.40162 47 Ru 0.00013 -0.00353 1.64105 48 Ru 0.00097 -0.00667 -2.37692 49 Ru -0.00046 -0.02332 0.35884 50 Ru -0.00305 -0.02178 -0.39554 51 Ru -0.00220 0.01817 -0.16840 52 Ru 0.00121 0.03011 0.04922 53 Ru -0.00223 -0.07202 -0.04216 54 Ru -0.00348 -0.64553 0.15718 55 Ru 0.00023 0.00211 1.63002 56 Ru 0.00024 0.00868 -2.36901 57 Ru 0.00243 0.00753 0.34439 58 Ru -0.00221 0.05947 -0.31276 59 Ru -0.00595 0.10605 -0.05081 60 Ru -0.00145 -0.03211 -0.04801 61 Ru -0.00117 -0.21916 -0.32339 62 Ru 0.00015 0.00260 1.65946 63 Ru 0.00000 -0.00067 -2.36387 64 Ru -0.00169 0.01186 0.43102 65 Ru -0.00169 -0.04344 -0.30400 66 Ru -0.00251 -0.18346 -0.02945 67 Ru -0.00295 0.00743 -0.03319 68 Ru 0.00668 0.25483 -0.08795 69 O -0.01189 -0.05272 0.09185 70 O 0.00427 0.10331 0.29863 71 O -0.00490 -0.02092 0.04065 72 O 0.00318 -0.05077 -0.05203 73 Ti 0.00212 1.07836 0.25558 74 Ru -0.02847 -1.33342 -2.66700 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ru O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197623 -0.008562 20.172167 ( 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 -0.007309 0.077904 23.312447 ( 0.0000, 0.0000, 0.0000) 9 O 3.200417 0.008870 22.714260 ( 0.0000, 0.0000, 0.0000) 10 O 1.252973 1.552922 21.376089 ( 0.0000, 0.0000, 0.0000) 11 O 5.142652 1.552773 21.372930 ( 0.0000, 0.0000, 0.0000) 12 O -0.001065 0.011841 25.796403 ( 0.0000, 0.0000, 0.0000) 13 O 4.417075 1.550739 24.662455 ( 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 3.198815 3.113824 20.172526 ( 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 -0.007823 3.036172 23.320595 ( 0.0000, 0.0000, 0.0000) 23 O 3.200826 3.093497 22.709838 ( 0.0000, 0.0000, 0.0000) 24 O 1.240724 4.670967 21.426276 ( 0.0000, 0.0000, 0.0000) 25 O 5.155236 4.672082 21.424683 ( 0.0000, 0.0000, 0.0000) 26 O 0.000061 3.087033 25.785771 ( 0.0000, 0.0000, 0.0000) 27 O 4.422408 4.650535 24.610011 ( 0.0000, 0.0000, 0.0000) 28 O 1.965201 4.650649 24.604214 ( 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 3.197358 6.216110 20.183167 ( 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 -0.002911 6.211237 23.421726 ( 0.0000, 0.0000, 0.0000) 38 O 3.198072 6.215200 22.723397 ( 0.0000, 0.0000, 0.0000) 39 O 1.242642 7.761782 21.426915 ( 0.0000, 0.0000, 0.0000) 40 O 5.153615 7.761061 21.425383 ( 0.0000, 0.0000, 0.0000) 41 O -0.002209 6.218543 25.969338 ( 0.0000, 0.0000, 0.0000) 42 O 4.418812 7.779294 24.609685 ( 0.0000, 0.0000, 0.0000) 43 O 1.968056 7.780179 24.604674 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000013 0.004816 21.414390 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198386 1.551784 21.445966 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193725 -0.007336 24.859563 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004528 1.541645 24.638137 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000276 3.103153 21.415912 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198600 4.657475 21.455245 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193966 3.105319 24.850064 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000519 6.214005 21.450651 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198686 7.774455 21.457148 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193500 6.217219 24.805522 ( 0.0000, 0.0000, 0.0000) 69 O 3.184384 6.194138 26.503238 ( 0.0000, 0.0000, 0.0000) 70 O 3.192548 3.119457 26.550852 ( 0.0000, 0.0000, 0.0000) 71 O 3.194035 -0.007600 26.553010 ( 0.0000, 0.0000, 0.0000) 72 O 1.970790 1.548379 24.643718 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002913 7.720105 24.870366 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.002442 4.700507 24.830776 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:52:28 -1.92 +inf -536.662310 3 1 iter: 2 06:53:26 -2.50 -2.68 -541.834126 3 1 iter: 3 06:54:23 -2.87 -1.69 -536.608118 3 1 iter: 4 06:55:20 -3.40 -2.86 -536.627314 3 1 iter: 5 06:56:17 -3.69 -2.78 -536.605543 3 1 iter: 6 06:57:14 -3.98 -2.77 -536.575847 3 1 iter: 7 06:58:11 -4.41 -3.06 -536.562366 3 1 iter: 8 06:59:08 -4.63 -3.26 -536.549411 3 1 iter: 9 07:00:05 -5.10 -3.14 -536.553017 3 1 iter: 10 07:01:02 -5.02 -3.45 -536.548922 3 1 iter: 11 07:01:59 -4.81 -3.47 -536.558728 3 1 iter: 12 07:02:56 -4.93 -3.28 -536.560234 3 1 iter: 13 07:03:53 -5.05 -3.18 -536.548108 3 1 iter: 14 07:04:50 -5.21 -3.91 -536.546189 2 1 iter: 15 07:05:47 -5.99 -3.68 -536.548444 2 1 iter: 16 07:06:44 -6.30 -4.03 -536.547546 2 1 iter: 17 07:07:41 -6.26 -4.17 -536.549292 3 1 iter: 18 07:08:38 -6.49 -3.90 -536.548791 2 1 iter: 19 07:09:35 -6.69 -4.19 -536.548426 2 1 iter: 20 07:10:31 -6.72 -4.34 -536.547228 2 1 iter: 21 07:11:28 -6.89 -3.97 -536.548379 2 1 iter: 22 07:12:25 -7.18 -4.58 -536.547994 2 1 iter: 23 07:13:22 -7.26 -4.56 -536.548330 2 1 iter: 24 07:14:19 -7.25 -4.69 -536.547924 2 1 iter: 25 07:15:16 -7.54 -4.72 -536.548252 2 1 Converged after 25 iterations. Dipole moment: (-58.344948, -54.172613, -0.384090) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +405.199522 Potential: -574.196238 External: +0.000000 XC: -390.992762 Entropy (-ST): -1.799335 Local: +24.340894 -------------------------- Free energy: -537.447919 Extrapolated: -536.548252 Dipole-layer corrected work functions: 5.686703, 6.852000 eV Fermi level: -6.26935 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.36437 0.48076 0 342 -6.34572 0.45476 0 343 -6.26783 0.33079 0 344 -6.20196 0.22508 1 341 -6.35376 0.46622 1 342 -6.28413 0.35792 1 343 -6.26788 0.33087 1 344 -6.23536 0.27721 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.00107 -0.35437 1 O -0.00001 0.00307 0.48632 2 O -0.45635 0.00083 -0.65832 3 O 0.45599 0.00084 -0.65836 4 O 0.00041 0.00507 0.01641 5 O 0.00533 -0.04860 0.21220 6 O -0.02295 0.00082 -0.03031 7 O 0.02380 0.00150 -0.02740 8 O -0.01906 0.02351 0.11514 9 O -0.00271 -0.00579 0.02285 10 O -0.01088 0.00533 0.03763 11 O 0.01070 0.00566 0.03450 12 O 0.00205 -0.39583 0.30398 13 O -0.00056 -0.08338 -0.05665 14 O 0.00031 0.01478 -0.31750 15 O -0.00065 0.00046 0.50221 16 O -0.45597 -0.00119 -0.65963 17 O 0.45583 -0.00117 -0.65971 18 O -0.00370 0.01076 0.00609 19 O 0.00552 0.05031 0.20338 20 O -0.02149 0.00198 -0.03797 21 O 0.02178 0.00094 -0.03688 22 O -0.01224 0.73102 0.83179 23 O -0.00337 0.02336 -0.01765 24 O -0.00450 -0.06693 0.01218 25 O 0.00339 -0.06742 0.00740 26 O -0.00793 0.15648 -0.81328 27 O 0.06679 0.16227 0.37873 28 O -0.05069 0.15828 0.38198 29 O 0.00033 -0.01221 -0.37770 30 O 0.00048 -0.00448 0.48203 31 O -0.45367 -0.00008 -0.66441 32 O 0.45374 -0.00008 -0.66455 33 O -0.00043 -0.00976 -0.00545 34 O 0.00464 -0.00556 0.56596 35 O -0.02816 -0.00748 -0.04491 36 O 0.02802 -0.00719 -0.04479 37 O -0.00340 -0.39002 0.00478 38 O -0.00104 -0.02569 -0.00801 39 O 0.03975 0.06499 0.02080 40 O -0.04450 0.06554 0.01801 41 O -0.01011 0.03883 0.14669 42 O 0.03226 0.02110 -0.05206 43 O -0.02396 0.02187 -0.04148 44 O -0.00016 -0.00473 1.40606 45 O -0.00006 0.00384 1.41065 46 O -0.00011 0.00130 1.40241 47 Ru 0.00013 -0.00330 1.63911 48 Ru 0.00097 -0.00709 -2.37524 49 Ru -0.00043 -0.02365 0.35902 50 Ru -0.00296 -0.02134 -0.39115 51 Ru -0.00202 0.00099 -0.12000 52 Ru 0.00047 -0.00017 0.03073 53 Ru -0.00253 -0.05572 0.05782 54 Ru -0.00378 -0.47511 0.16992 55 Ru 0.00023 0.00194 1.62614 56 Ru 0.00024 0.00826 -2.36709 57 Ru 0.00229 0.00719 0.34453 58 Ru -0.00215 0.06277 -0.30841 59 Ru -0.00424 0.04471 -0.04869 60 Ru -0.00224 -0.00725 -0.04355 61 Ru -0.00291 -0.05292 0.02102 62 Ru 0.00015 0.00196 1.65491 63 Ru -0.00001 -0.00043 -2.36197 64 Ru -0.00169 0.01163 0.42999 65 Ru -0.00164 -0.04585 -0.30525 66 Ru -0.00192 -0.04904 0.04580 67 Ru -0.00312 0.00897 -0.01746 68 Ru 0.00397 0.14650 0.07295 69 O -0.01224 -0.02873 -0.05100 70 O 0.00011 0.07318 -0.04583 71 O -0.00540 -0.02544 -0.03678 72 O -0.01096 -0.08486 -0.04578 73 Ti 0.00122 0.45371 0.48628 74 Ru -0.02108 -0.45659 -1.99623 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ru O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197631 -0.008485 20.172472 ( 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 -0.007642 0.078335 23.314919 ( 0.0000, 0.0000, 0.0000) 9 O 3.200367 0.008763 22.714698 ( 0.0000, 0.0000, 0.0000) 10 O 1.252836 1.552936 21.376720 ( 0.0000, 0.0000, 0.0000) 11 O 5.142789 1.552790 21.373501 ( 0.0000, 0.0000, 0.0000) 12 O -0.001034 0.004183 25.801534 ( 0.0000, 0.0000, 0.0000) 13 O 4.417015 1.549306 24.661383 ( 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 3.198746 3.114032 20.172659 ( 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 -0.008009 3.049541 23.335829 ( 0.0000, 0.0000, 0.0000) 23 O 3.200765 3.093898 22.709450 ( 0.0000, 0.0000, 0.0000) 24 O 1.240613 4.669745 21.426479 ( 0.0000, 0.0000, 0.0000) 25 O 5.155330 4.670849 21.424798 ( 0.0000, 0.0000, 0.0000) 26 O -0.000083 3.090472 25.771241 ( 0.0000, 0.0000, 0.0000) 27 O 4.423977 4.653717 24.617205 ( 0.0000, 0.0000, 0.0000) 28 O 1.963918 4.653738 24.611447 ( 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 3.197350 6.215927 20.183069 ( 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 -0.002959 6.204188 23.422504 ( 0.0000, 0.0000, 0.0000) 38 O 3.198052 6.214748 22.723272 ( 0.0000, 0.0000, 0.0000) 39 O 1.243491 7.763093 21.427321 ( 0.0000, 0.0000, 0.0000) 40 O 5.152678 7.762386 21.425738 ( 0.0000, 0.0000, 0.0000) 41 O -0.002357 6.220108 25.974092 ( 0.0000, 0.0000, 0.0000) 42 O 4.419649 7.779621 24.608804 ( 0.0000, 0.0000, 0.0000) 43 O 1.967357 7.780525 24.603980 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000050 0.004885 21.412054 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198397 1.551870 21.446582 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193680 -0.008403 24.860324 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004596 1.532457 24.641205 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000359 3.104151 21.415015 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198562 4.657269 21.454436 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193918 3.103860 24.849431 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000482 6.212711 21.451266 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198629 7.774615 21.456782 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193580 6.220217 24.806380 ( 0.0000, 0.0000, 0.0000) 69 O 3.184161 6.193542 26.502728 ( 0.0000, 0.0000, 0.0000) 70 O 3.192563 3.120884 26.551031 ( 0.0000, 0.0000, 0.0000) 71 O 3.193938 -0.008052 26.552566 ( 0.0000, 0.0000, 0.0000) 72 O 1.970631 1.546928 24.642862 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002888 7.730244 24.878574 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.002849 4.689570 24.792302 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:17:30 -1.94 +inf -536.861057 3 1 iter: 2 07:18:27 -2.39 -2.62 -543.946600 4 1 iter: 3 07:19:25 -2.64 -1.63 -537.220770 4 1 iter: 4 07:20:22 -3.28 -2.25 -536.767648 3 1 iter: 5 07:21:20 -3.94 -2.87 -536.786728 3 1 iter: 6 07:22:17 -4.02 -2.72 -536.713346 3 1 iter: 7 07:23:14 -4.21 -3.15 -536.694608 3 1 iter: 8 07:24:11 -4.74 -3.05 -536.693411 3 1 iter: 9 07:25:08 -4.96 -3.10 -536.689935 3 1 iter: 10 07:26:06 -4.99 -3.32 -536.692707 3 1 iter: 11 07:27:03 -4.99 -3.48 -536.696932 2 1 iter: 12 07:28:00 -5.03 -3.31 -536.686916 3 1 iter: 13 07:28:57 -4.76 -3.12 -536.695599 3 1 iter: 14 07:29:55 -4.94 -3.46 -536.692559 2 1 iter: 15 07:30:52 -5.33 -3.70 -536.689442 3 1 iter: 16 07:31:49 -5.90 -3.92 -536.689674 2 1 iter: 17 07:32:47 -6.21 -3.87 -536.691302 2 1 iter: 18 07:33:44 -6.47 -3.85 -536.690186 2 1 iter: 19 07:34:41 -6.55 -4.20 -536.690711 2 1 iter: 20 07:35:38 -6.56 -4.23 -536.691107 2 1 iter: 21 07:36:36 -6.78 -4.18 -536.689641 2 1 iter: 22 07:37:33 -6.74 -4.25 -536.690231 2 1 iter: 23 07:38:30 -6.90 -4.25 -536.690843 2 1 iter: 24 07:39:27 -6.98 -4.30 -536.690355 2 1 iter: 25 07:40:25 -6.84 -4.69 -536.690003 2 1 iter: 26 07:41:22 -7.32 -4.49 -536.690317 2 1 iter: 27 07:42:19 -7.55 -4.87 -536.689932 2 1 Converged after 27 iterations. Dipole moment: (-58.260361, -53.497320, -0.394986) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +404.310267 Potential: -573.520666 External: +0.000000 XC: -390.939520 Entropy (-ST): -1.774199 Local: +24.347086 -------------------------- Free energy: -537.577032 Extrapolated: -536.689932 Dipole-layer corrected work functions: 5.686818, 6.885170 eV Fermi level: -6.28599 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.38325 0.48376 0 342 -6.36244 0.45489 0 343 -6.27576 0.31629 0 344 -6.21828 0.22460 1 341 -6.37031 0.46609 1 342 -6.29917 0.35527 1 343 -6.28336 0.32894 1 344 -6.25045 0.27470 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 0.00159 -0.35626 1 O -0.00003 0.00316 0.48907 2 O -0.45591 0.00057 -0.65823 3 O 0.45555 0.00058 -0.65826 4 O 0.00017 0.00783 0.01394 5 O 0.00550 -0.04563 0.21230 6 O -0.02411 0.00010 -0.02870 7 O 0.02492 0.00070 -0.02590 8 O -0.02139 0.03116 0.04110 9 O -0.00281 -0.00524 0.01345 10 O -0.02873 0.02872 0.05831 11 O 0.02723 0.03017 0.05576 12 O -0.00052 -0.27183 0.45680 13 O -0.00436 -0.09378 -0.02959 14 O 0.00030 0.01306 -0.31550 15 O -0.00062 0.00057 0.50482 16 O -0.45616 -0.00127 -0.65915 17 O 0.45604 -0.00125 -0.65923 18 O -0.00361 0.00547 0.00204 19 O 0.00557 0.05968 0.20750 20 O -0.02219 0.00286 -0.03757 21 O 0.02247 0.00186 -0.03656 22 O 0.01692 0.63378 0.72082 23 O -0.00347 0.03303 -0.00107 24 O -0.00053 -0.06377 0.01352 25 O -0.00185 -0.06325 0.00864 26 O -0.00770 0.02455 -0.82844 27 O -0.01660 0.09846 0.31113 28 O 0.01788 0.09358 0.28823 29 O 0.00030 -0.01480 -0.37342 30 O 0.00048 -0.00399 0.48312 31 O -0.45292 0.00025 -0.66410 32 O 0.45300 0.00023 -0.66425 33 O -0.00059 -0.00602 -0.00648 34 O 0.00458 -0.02122 0.55658 35 O -0.02731 -0.00749 -0.04521 36 O 0.02716 -0.00716 -0.04506 37 O -0.01262 -0.39435 -0.16545 38 O -0.00080 -0.03009 -0.01448 39 O 0.01163 0.03547 0.01387 40 O -0.01631 0.03524 0.01138 41 O -0.00145 -0.03112 -0.24449 42 O -0.00997 0.01446 -0.05660 43 O 0.01995 0.01397 -0.04511 44 O -0.00017 -0.00466 1.40363 45 O -0.00007 0.00365 1.40874 46 O -0.00010 0.00179 1.40056 47 Ru 0.00013 -0.00290 1.63967 48 Ru 0.00098 -0.00808 -2.37481 49 Ru -0.00039 -0.02375 0.35662 50 Ru -0.00289 -0.02170 -0.38864 51 Ru -0.00234 -0.00786 -0.06475 52 Ru -0.00015 -0.01747 0.02095 53 Ru -0.00197 -0.02217 0.03285 54 Ru -0.00459 -0.27231 0.11955 55 Ru 0.00023 0.00099 1.62541 56 Ru 0.00022 0.00746 -2.36577 57 Ru 0.00214 0.00608 0.34299 58 Ru -0.00208 0.06800 -0.30295 59 Ru -0.00322 0.00448 -0.01805 60 Ru -0.00274 0.00837 -0.02710 61 Ru -0.00314 0.04594 0.06048 62 Ru 0.00015 0.00186 1.65313 63 Ru -0.00003 0.00070 -2.36159 64 Ru -0.00167 0.01185 0.42630 65 Ru -0.00159 -0.05055 -0.30740 66 Ru -0.00153 0.03459 0.05148 67 Ru -0.00285 0.00789 -0.00045 68 Ru 0.00260 0.06609 0.06350 69 O -0.00912 -0.00788 -0.01607 70 O 0.00047 0.05168 -0.08033 71 O -0.00380 -0.02707 -0.00301 72 O -0.00502 -0.09973 -0.02416 73 Ti 0.00298 0.03411 0.58601 74 Ru -0.01317 -0.03791 -1.47556 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197638 -0.008355 20.172805 ( 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 -0.008079 0.078983 23.316889 ( 0.0000, 0.0000, 0.0000) 9 O 3.200305 0.008640 22.715087 ( 0.0000, 0.0000, 0.0000) 10 O 1.252409 1.553296 21.377797 ( 0.0000, 0.0000, 0.0000) 11 O 5.143197 1.553170 21.374513 ( 0.0000, 0.0000, 0.0000) 12 O -0.001040 -0.003314 25.810068 ( 0.0000, 0.0000, 0.0000) 13 O 4.416860 1.547432 24.660501 ( 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 3.198665 3.114206 20.172766 ( 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 -0.007747 3.064241 23.352585 ( 0.0000, 0.0000, 0.0000) 23 O 3.200689 3.094531 22.709218 ( 0.0000, 0.0000, 0.0000) 24 O 1.240531 4.668308 21.426739 ( 0.0000, 0.0000, 0.0000) 25 O 5.155372 4.669414 21.424950 ( 0.0000, 0.0000, 0.0000) 26 O -0.000253 3.092772 25.753457 ( 0.0000, 0.0000, 0.0000) 27 O 4.424688 4.656650 24.624985 ( 0.0000, 0.0000, 0.0000) 28 O 1.963311 4.656534 24.618841 ( 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 3.197338 6.215764 20.182933 ( 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 -0.003160 6.195574 23.420995 ( 0.0000, 0.0000, 0.0000) 38 O 3.198031 6.214133 22.723026 ( 0.0000, 0.0000, 0.0000) 39 O 1.244123 7.764264 21.427713 ( 0.0000, 0.0000, 0.0000) 40 O 5.151940 7.763563 21.426074 ( 0.0000, 0.0000, 0.0000) 41 O -0.002380 6.221251 25.974446 ( 0.0000, 0.0000, 0.0000) 42 O 4.420093 7.779886 24.607690 ( 0.0000, 0.0000, 0.0000) 43 O 1.967104 7.780796 24.603106 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000101 0.004848 21.410042 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198400 1.551734 21.447198 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193634 -0.009179 24.860719 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004692 1.524337 24.644108 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000445 3.104794 21.414418 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198507 4.657239 21.453712 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193858 3.103472 24.848858 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000442 6.212318 21.452010 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198565 7.774789 21.456592 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193660 6.222703 24.807066 ( 0.0000, 0.0000, 0.0000) 69 O 3.183941 6.193124 26.502855 ( 0.0000, 0.0000, 0.0000) 70 O 3.192591 3.122311 26.551133 ( 0.0000, 0.0000, 0.0000) 71 O 3.193846 -0.008622 26.552672 ( 0.0000, 0.0000, 0.0000) 72 O 1.970553 1.544966 24.642163 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002828 7.736594 24.889882 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003226 4.681911 24.753044 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:44:31 -1.95 +inf -537.434659 4 1 iter: 2 07:45:29 -1.78 -2.28 -582.603158 36 1 iter: 3 07:46:26 -2.05 -1.36 -537.182253 37 1 iter: 4 07:47:23 -2.66 -2.29 -536.909792 3 1 iter: 5 07:48:20 -3.47 -2.66 -536.833006 3 1 iter: 6 07:49:18 -3.78 -3.11 -536.828862 2 1 iter: 7 07:50:15 -4.18 -3.05 -536.805713 3 1 iter: 8 07:51:12 -4.33 -3.17 -536.803339 3 1 iter: 9 07:52:09 -4.53 -3.26 -536.811007 2 1 iter: 10 07:53:06 -4.87 -3.23 -536.806584 3 1 iter: 11 07:54:03 -5.05 -3.49 -536.798860 3 1 iter: 12 07:55:00 -4.87 -3.31 -536.802311 3 1 iter: 13 07:55:57 -4.87 -3.48 -536.806106 3 1 iter: 14 07:56:54 -5.19 -3.44 -536.801204 2 1 iter: 15 07:57:51 -5.74 -3.81 -536.802079 2 1 iter: 16 07:58:48 -5.87 -3.88 -536.804656 2 1 iter: 17 07:59:45 -6.48 -3.90 -536.802727 2 1 iter: 18 08:00:42 -6.60 -4.11 -536.803715 2 1 iter: 19 08:01:39 -6.79 -4.19 -536.803108 2 1 iter: 20 08:02:36 -6.74 -4.31 -536.804100 2 1 iter: 21 08:03:34 -6.75 -4.10 -536.803016 2 1 iter: 22 08:04:31 -7.03 -4.34 -536.803195 2 1 iter: 23 08:05:28 -7.03 -4.50 -536.803303 2 1 iter: 24 08:06:25 -7.23 -4.35 -536.803346 2 1 iter: 25 08:07:22 -7.28 -4.62 -536.802644 2 1 iter: 26 08:08:19 -7.51 -4.50 -536.803054 2 1 Converged after 26 iterations. Dipole moment: (-58.192360, -52.834809, -0.405243) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +403.874422 Potential: -573.177415 External: +0.000000 XC: -390.980083 Entropy (-ST): -1.749983 Local: +24.355012 -------------------------- Free energy: -537.678046 Extrapolated: -536.803054 Dipole-layer corrected work functions: 5.686425, 6.915898 eV Fermi level: -6.30116 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.39963 0.48535 0 342 -6.37792 0.45533 0 343 -6.28325 0.30355 0 344 -6.23346 0.22462 1 341 -6.38553 0.46616 1 342 -6.31318 0.35334 1 343 -6.29719 0.32672 1 344 -6.26400 0.27210 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 0.00511 -0.35851 1 O -0.00004 0.00316 0.48984 2 O -0.45615 0.00039 -0.65816 3 O 0.45577 0.00043 -0.65817 4 O -0.00009 0.01098 0.01137 5 O 0.00570 -0.04246 0.20849 6 O -0.02472 -0.00038 -0.02724 7 O 0.02547 0.00011 -0.02459 8 O -0.02016 0.04144 -0.02468 9 O -0.00291 -0.00535 0.00621 10 O -0.03891 0.04627 0.07632 11 O 0.03624 0.04885 0.07488 12 O -0.00008 -0.07857 0.52612 13 O -0.00844 -0.08702 -0.00688 14 O 0.00031 0.01191 -0.31392 15 O -0.00059 0.00103 0.50469 16 O -0.45703 -0.00128 -0.65863 17 O 0.45691 -0.00125 -0.65871 18 O -0.00343 -0.00234 -0.00070 19 O 0.00528 0.06357 0.20767 20 O -0.02285 0.00378 -0.03737 21 O 0.02309 0.00287 -0.03646 22 O 0.01701 0.49799 0.45585 23 O -0.00341 0.04159 0.01648 24 O 0.00186 -0.05550 0.01449 25 O -0.00580 -0.05413 0.00996 26 O -0.00633 -0.05969 -0.74876 27 O -0.08402 0.05307 0.24237 28 O 0.06593 0.03589 0.20507 29 O 0.00025 -0.01922 -0.37063 30 O 0.00048 -0.00376 0.48219 31 O -0.45277 0.00044 -0.66372 32 O 0.45285 0.00041 -0.66388 33 O -0.00077 -0.00148 -0.00621 34 O 0.00461 -0.03294 0.54722 35 O -0.02586 -0.00772 -0.04525 36 O 0.02573 -0.00735 -0.04506 37 O -0.02088 -0.35071 -0.32525 38 O -0.00041 -0.03219 -0.01598 39 O -0.00902 0.00909 0.00943 40 O 0.00470 0.00817 0.00735 41 O -0.00084 -0.09261 -0.51808 42 O -0.03147 0.00064 -0.05718 43 O 0.04088 0.00019 -0.04711 44 O -0.00018 -0.00465 1.40529 45 O -0.00008 0.00399 1.41087 46 O -0.00008 0.00180 1.40268 47 Ru 0.00013 -0.00246 1.64061 48 Ru 0.00099 -0.00866 -2.37528 49 Ru -0.00035 -0.02402 0.35379 50 Ru -0.00278 -0.02192 -0.38660 51 Ru -0.00279 -0.01101 -0.00427 52 Ru -0.00097 -0.02593 0.01258 53 Ru -0.00124 0.00319 0.05083 54 Ru -0.00351 -0.12181 0.07675 55 Ru 0.00024 0.00057 1.62570 56 Ru 0.00020 0.00667 -2.36631 57 Ru 0.00199 0.00539 0.34210 58 Ru -0.00196 0.07471 -0.29582 59 Ru -0.00095 -0.01244 0.02819 60 Ru -0.00333 0.01877 -0.01107 61 Ru -0.00416 0.09867 0.11218 62 Ru 0.00014 0.00124 1.65221 63 Ru -0.00004 0.00142 -2.36240 64 Ru -0.00164 0.01179 0.42220 65 Ru -0.00156 -0.05580 -0.31031 66 Ru -0.00166 0.08127 0.03193 67 Ru -0.00241 0.00422 0.01139 68 Ru 0.00069 0.02188 0.09414 69 O -0.00757 0.02035 -0.00930 70 O 0.00069 0.02464 -0.11594 71 O -0.00313 -0.03012 -0.01083 72 O 0.00218 -0.09652 -0.00404 73 Ti 0.00830 -0.30341 0.58707 74 Ru -0.00406 0.23024 -0.86635 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197641 -0.008127 20.173190 ( 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 -0.008618 0.080023 23.318257 ( 0.0000, 0.0000, 0.0000) 9 O 3.200223 0.008478 22.715459 ( 0.0000, 0.0000, 0.0000) 10 O 1.251672 1.554082 21.379530 ( 0.0000, 0.0000, 0.0000) 11 O 5.143886 1.554004 21.376184 ( 0.0000, 0.0000, 0.0000) 12 O -0.001041 -0.009402 25.822379 ( 0.0000, 0.0000, 0.0000) 13 O 4.416571 1.545151 24.659783 ( 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 3.198562 3.114283 20.172856 ( 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 -0.007406 3.080718 23.369226 ( 0.0000, 0.0000, 0.0000) 23 O 3.200591 3.095513 22.709243 ( 0.0000, 0.0000, 0.0000) 24 O 1.240465 4.666603 21.427091 ( 0.0000, 0.0000, 0.0000) 25 O 5.155358 4.667727 21.425170 ( 0.0000, 0.0000, 0.0000) 26 O -0.000447 3.094264 25.731978 ( 0.0000, 0.0000, 0.0000) 27 O 4.424388 4.659634 24.633820 ( 0.0000, 0.0000, 0.0000) 28 O 1.963373 4.659097 24.626898 ( 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 3.197319 6.215640 20.182763 ( 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 -0.003578 6.185252 23.416101 ( 0.0000, 0.0000, 0.0000) 38 O 3.198011 6.213297 22.722682 ( 0.0000, 0.0000, 0.0000) 39 O 1.244572 7.765302 21.428143 ( 0.0000, 0.0000, 0.0000) 40 O 5.151359 7.764596 21.426439 ( 0.0000, 0.0000, 0.0000) 41 O -0.002394 6.221718 25.970075 ( 0.0000, 0.0000, 0.0000) 42 O 4.420308 7.779951 24.606247 ( 0.0000, 0.0000, 0.0000) 43 O 1.967122 7.780872 24.601944 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000176 0.004750 21.408565 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198390 1.551414 21.447847 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193589 -0.009712 24.861533 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004795 1.516571 24.647052 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000514 3.105344 21.414532 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198426 4.657385 21.453076 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193761 3.103875 24.848918 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000389 6.212619 21.452552 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198490 7.774944 21.456563 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193727 6.225154 24.808466 ( 0.0000, 0.0000, 0.0000) 69 O 3.183684 6.193110 26.503221 ( 0.0000, 0.0000, 0.0000) 70 O 3.192635 3.123661 26.550772 ( 0.0000, 0.0000, 0.0000) 71 O 3.193740 -0.009419 26.552691 ( 0.0000, 0.0000, 0.0000) 72 O 1.970597 1.542503 24.641637 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002647 7.738732 24.904434 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003544 4.676584 24.713402 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:10:31 -1.91 +inf -537.602016 4 1 iter: 2 08:11:28 -1.72 -2.25 -589.910411 36 1 iter: 3 08:12:26 -1.99 -1.33 -537.101353 37 1 iter: 4 08:13:22 -2.66 -2.42 -537.002804 3 1 iter: 5 08:14:20 -3.47 -2.62 -536.914380 3 1 iter: 6 08:15:17 -3.80 -3.10 -536.907486 2 1 iter: 7 08:16:14 -4.15 -3.19 -536.890604 3 1 iter: 8 08:17:11 -4.26 -3.23 -536.891999 3 1 iter: 9 08:18:08 -4.58 -3.44 -536.891719 2 1 iter: 10 08:19:05 -4.77 -3.41 -536.888737 2 1 iter: 11 08:20:01 -4.83 -3.18 -536.884876 3 1 iter: 12 08:20:58 -4.95 -3.49 -536.899603 3 1 iter: 13 08:21:56 -5.08 -3.33 -536.889182 3 1 iter: 14 08:22:53 -5.18 -3.65 -536.886677 2 1 iter: 15 08:23:50 -5.58 -3.66 -536.888526 2 1 iter: 16 08:24:47 -6.00 -4.01 -536.889630 2 1 iter: 17 08:25:44 -6.29 -4.00 -536.887785 2 1 iter: 18 08:26:41 -6.16 -4.05 -536.889714 2 1 iter: 19 08:27:38 -6.43 -4.20 -536.889924 2 1 iter: 20 08:28:35 -6.48 -3.92 -536.888931 2 1 iter: 21 08:29:32 -6.68 -4.30 -536.889240 2 1 iter: 22 08:30:29 -6.69 -4.44 -536.889475 2 1 iter: 23 08:31:26 -6.63 -4.47 -536.888165 2 1 iter: 24 08:32:23 -7.28 -4.35 -536.888702 2 1 iter: 25 08:33:20 -7.39 -4.58 -536.888938 2 1 iter: 26 08:34:17 -7.53 -4.39 -536.888745 2 1 Converged after 26 iterations. Dipole moment: (-58.119136, -52.297737, -0.411623) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +404.410716 Potential: -573.621859 External: +0.000000 XC: -391.172351 Entropy (-ST): -1.729707 Local: +24.359602 -------------------------- Free energy: -537.753598 Extrapolated: -536.888745 Dipole-layer corrected work functions: 5.686290, 6.935117 eV Fermi level: -6.31070 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.40873 0.48477 0 342 -6.38771 0.45569 0 343 -6.28657 0.29330 0 344 -6.24303 0.22466 1 341 -6.39508 0.46617 1 342 -6.32202 0.35217 1 343 -6.30549 0.32464 1 344 -6.27200 0.26963 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 0.00940 -0.36062 1 O -0.00006 0.00317 0.49133 2 O -0.45597 0.00022 -0.65847 3 O 0.45558 0.00026 -0.65847 4 O -0.00039 0.01285 0.01266 5 O 0.00591 -0.03957 0.21381 6 O -0.02520 -0.00067 -0.02632 7 O 0.02588 -0.00031 -0.02383 8 O -0.01705 0.06573 -0.04144 9 O -0.00315 -0.00603 -0.00217 10 O -0.04139 0.05634 0.09310 11 O 0.03785 0.05842 0.09206 12 O -0.00406 0.06423 0.53854 13 O -0.01864 -0.07745 0.01261 14 O 0.00030 0.00992 -0.31190 15 O -0.00054 0.00158 0.50467 16 O -0.45744 -0.00120 -0.65840 17 O 0.45732 -0.00117 -0.65847 18 O -0.00343 -0.00795 -0.00074 19 O 0.00500 0.06165 0.21795 20 O -0.02347 0.00475 -0.03770 21 O 0.02367 0.00393 -0.03690 22 O 0.03487 0.32107 0.16382 23 O -0.00333 0.05017 0.03305 24 O 0.00535 -0.04958 0.00795 25 O -0.01073 -0.04747 0.00360 26 O -0.00726 -0.14864 -0.65122 27 O -0.08502 0.03522 0.12282 28 O 0.09571 0.01500 0.13024 29 O 0.00021 -0.02408 -0.36827 30 O 0.00048 -0.00365 0.48195 31 O -0.45213 0.00060 -0.66366 32 O 0.45221 0.00056 -0.66382 33 O -0.00111 0.00130 -0.00457 34 O 0.00474 -0.04079 0.53314 35 O -0.02427 -0.00813 -0.04512 36 O 0.02413 -0.00772 -0.04490 37 O -0.01101 -0.27145 -0.46459 38 O -0.00036 -0.03408 -0.01717 39 O -0.01916 -0.00558 0.00689 40 O 0.01507 -0.00710 0.00472 41 O -0.00780 -0.05323 -0.61981 42 O -0.03163 -0.01958 -0.05109 43 O 0.03984 -0.01797 -0.04419 44 O -0.00018 -0.00463 1.40369 45 O -0.00009 0.00439 1.40988 46 O -0.00006 0.00169 1.40166 47 Ru 0.00013 -0.00193 1.64008 48 Ru 0.00099 -0.00915 -2.37547 49 Ru -0.00030 -0.02429 0.35144 50 Ru -0.00265 -0.02087 -0.38269 51 Ru -0.00333 -0.00735 0.05156 52 Ru -0.00168 -0.02692 0.00761 53 Ru 0.00033 0.02819 0.03423 54 Ru -0.00362 0.01813 0.01468 55 Ru 0.00025 0.00030 1.62477 56 Ru 0.00018 0.00597 -2.36695 57 Ru 0.00181 0.00473 0.34234 58 Ru -0.00185 0.08160 -0.28745 59 Ru 0.00113 -0.00512 0.04455 60 Ru -0.00354 0.02354 0.00473 61 Ru -0.00585 0.10773 0.13361 62 Ru 0.00013 0.00047 1.65037 63 Ru -0.00005 0.00203 -2.36315 64 Ru -0.00159 0.01178 0.41828 65 Ru -0.00154 -0.06122 -0.31235 66 Ru -0.00229 0.09387 -0.02546 67 Ru -0.00182 0.00103 0.02082 68 Ru -0.00148 -0.00572 0.10850 69 O -0.00868 0.04473 0.02264 70 O 0.00106 0.00358 -0.10388 71 O -0.00230 -0.03484 0.00807 72 O 0.01550 -0.08704 0.01542 73 Ti 0.00642 -0.49357 0.53391 74 Ru -0.00378 0.37637 -0.29668 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197638 -0.007765 20.173740 ( 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 -0.009287 0.082019 23.319563 ( 0.0000, 0.0000, 0.0000) 9 O 3.200104 0.008241 22.715759 ( 0.0000, 0.0000, 0.0000) 10 O 1.250574 1.555437 21.382330 ( 0.0000, 0.0000, 0.0000) 11 O 5.144897 1.555416 21.378910 ( 0.0000, 0.0000, 0.0000) 12 O -0.001131 -0.014072 25.839760 ( 0.0000, 0.0000, 0.0000) 13 O 4.415940 1.542239 24.659296 ( 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 3.198422 3.114244 20.172970 ( 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 -0.006523 3.098998 23.384897 ( 0.0000, 0.0000, 0.0000) 23 O 3.200459 3.097074 22.709696 ( 0.0000, 0.0000, 0.0000) 24 O 1.240463 4.664417 21.427429 ( 0.0000, 0.0000, 0.0000) 25 O 5.155213 4.665585 21.425331 ( 0.0000, 0.0000, 0.0000) 26 O -0.000733 3.094020 25.704859 ( 0.0000, 0.0000, 0.0000) 27 O 4.423762 4.663186 24.643028 ( 0.0000, 0.0000, 0.0000) 28 O 1.964287 4.661985 24.636023 ( 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 3.197285 6.215541 20.182566 ( 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 -0.003945 6.172975 23.405810 ( 0.0000, 0.0000, 0.0000) 38 O 3.197985 6.212103 22.722177 ( 0.0000, 0.0000, 0.0000) 39 O 1.244896 7.766320 21.428661 ( 0.0000, 0.0000, 0.0000) 40 O 5.150862 7.765592 21.426865 ( 0.0000, 0.0000, 0.0000) 41 O -0.002570 6.223017 25.960901 ( 0.0000, 0.0000, 0.0000) 42 O 4.420514 7.779563 24.604396 ( 0.0000, 0.0000, 0.0000) 43 O 1.967209 7.780543 24.600407 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000292 0.004683 21.407951 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198358 1.550921 21.448599 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193564 -0.009811 24.862323 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004937 1.509515 24.649586 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000557 3.106196 21.415150 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198309 4.657726 21.452599 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193588 3.104824 24.849711 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000300 6.213480 21.451989 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198402 7.775078 21.456769 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193766 6.227735 24.810811 ( 0.0000, 0.0000, 0.0000) 69 O 3.183312 6.193710 26.504427 ( 0.0000, 0.0000, 0.0000) 70 O 3.192702 3.124967 26.550357 ( 0.0000, 0.0000, 0.0000) 71 O 3.193614 -0.010626 26.553122 ( 0.0000, 0.0000, 0.0000) 72 O 1.970969 1.539331 24.641404 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002432 7.736373 24.923288 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003953 4.673549 24.673519 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:36:26 -1.84 +inf -537.781099 4 1 iter: 2 08:37:24 -1.66 -2.22 -595.944068 37 1 iter: 3 08:38:21 -1.92 -1.31 -537.147868 35 1 iter: 4 08:39:19 -2.61 -2.46 -537.076290 3 1 iter: 5 08:40:16 -3.41 -2.59 -536.972954 3 1 iter: 6 08:41:14 -3.79 -3.06 -536.962442 2 1 iter: 7 08:42:11 -4.02 -3.20 -536.947645 3 1 iter: 8 08:43:08 -4.02 -3.24 -536.980892 3 1 iter: 9 08:44:06 -4.58 -2.96 -536.948277 3 1 iter: 10 08:45:03 -4.82 -3.43 -536.953714 3 1 iter: 11 08:46:00 -4.84 -3.23 -536.946897 2 1 iter: 12 08:46:57 -4.70 -3.14 -536.946781 2 1 iter: 13 08:47:55 -4.76 -3.71 -536.942067 3 1 iter: 14 08:48:52 -5.44 -3.59 -536.949396 3 1 iter: 15 08:49:50 -5.61 -3.76 -536.945397 3 1 iter: 16 08:50:47 -5.79 -3.96 -536.947871 2 1 iter: 17 08:51:44 -6.28 -3.82 -536.945700 2 1 iter: 18 08:52:41 -6.33 -3.87 -536.947775 2 1 iter: 19 08:53:39 -6.65 -4.00 -536.946660 2 1 iter: 20 08:54:36 -6.62 -4.20 -536.947907 2 1 iter: 21 08:55:33 -6.74 -4.13 -536.946720 2 1 iter: 22 08:56:30 -6.62 -4.13 -536.946834 2 1 iter: 23 08:57:27 -6.36 -4.41 -536.945992 2 1 iter: 24 08:58:25 -6.80 -4.21 -536.947412 2 1 iter: 25 08:59:22 -6.98 -4.20 -536.946146 2 1 iter: 26 09:00:20 -7.12 -4.54 -536.946733 2 1 iter: 27 09:01:17 -7.37 -4.73 -536.946562 2 1 iter: 28 09:02:14 -7.58 -4.64 -536.946433 2 1 Converged after 28 iterations. Dipole moment: (-58.048208, -51.918910, -0.414784) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +405.746338 Potential: -574.701228 External: +0.000000 XC: -391.507627 Entropy (-ST): -1.713192 Local: +24.372680 -------------------------- Free energy: -537.803030 Extrapolated: -536.946433 Dipole-layer corrected work functions: 5.686004, 6.944423 eV Fermi level: -6.31521 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.41101 0.48181 0 342 -6.39240 0.45595 0 343 -6.28631 0.28549 0 344 -6.24743 0.22449 1 341 -6.39957 0.46615 1 342 -6.32599 0.35128 1 343 -6.30881 0.32266 1 344 -6.27528 0.26764 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 0.01413 -0.36269 1 O -0.00007 0.00322 0.49315 2 O -0.45618 -0.00006 -0.65842 3 O 0.45579 -0.00000 -0.65840 4 O -0.00073 0.01453 0.01188 5 O 0.00612 -0.03619 0.22028 6 O -0.02562 -0.00077 -0.02562 7 O 0.02621 -0.00057 -0.02335 8 O -0.00845 0.08130 -0.05214 9 O -0.00321 -0.00819 -0.00602 10 O -0.03332 0.05896 0.09356 11 O 0.02993 0.05975 0.09623 12 O -0.00229 0.16430 0.46797 13 O -0.02640 -0.04506 0.02882 14 O 0.00028 0.00764 -0.30922 15 O -0.00049 0.00187 0.50482 16 O -0.45807 -0.00111 -0.65783 17 O 0.45796 -0.00107 -0.65789 18 O -0.00322 -0.01598 -0.00041 19 O 0.00439 0.05452 0.22351 20 O -0.02436 0.00557 -0.03785 21 O 0.02448 0.00488 -0.03719 22 O 0.03322 0.01487 -0.34353 23 O -0.00346 0.05197 0.04930 24 O 0.01085 -0.03468 -0.00749 25 O -0.01643 -0.03298 -0.01016 26 O -0.00777 -0.15294 -0.37777 27 O -0.06397 0.00863 -0.01823 28 O 0.09371 -0.00054 -0.00475 29 O 0.00017 -0.02900 -0.36669 30 O 0.00048 -0.00346 0.48271 31 O -0.45175 0.00087 -0.66324 32 O 0.45181 0.00082 -0.66340 33 O -0.00147 0.00506 -0.00230 34 O 0.00479 -0.04465 0.51579 35 O -0.02278 -0.00844 -0.04446 36 O 0.02263 -0.00799 -0.04426 37 O -0.00579 -0.04346 -0.49479 38 O -0.00063 -0.02777 -0.01101 39 O -0.02261 -0.01591 0.00050 40 O 0.01894 -0.01836 -0.00201 41 O -0.00101 -0.10757 -0.61043 42 O -0.01209 -0.03598 -0.03363 43 O 0.01683 -0.03254 -0.03257 44 O -0.00019 -0.00439 1.40248 45 O -0.00010 0.00425 1.40947 46 O -0.00005 0.00184 1.40125 47 Ru 0.00013 -0.00104 1.64167 48 Ru 0.00099 -0.00981 -2.37509 49 Ru -0.00028 -0.02419 0.34977 50 Ru -0.00249 -0.01977 -0.38022 51 Ru -0.00384 0.00120 0.09853 52 Ru -0.00228 -0.01651 0.00580 53 Ru 0.00254 0.03858 0.02406 54 Ru -0.00302 0.08089 -0.04201 55 Ru 0.00026 -0.00032 1.62603 56 Ru 0.00015 0.00527 -2.36660 57 Ru 0.00160 0.00366 0.34351 58 Ru -0.00167 0.08683 -0.28357 59 Ru 0.00359 0.00753 0.06289 60 Ru -0.00362 0.02224 0.01860 61 Ru -0.00361 0.08667 0.11601 62 Ru 0.00013 -0.00014 1.65067 63 Ru -0.00006 0.00292 -2.36334 64 Ru -0.00156 0.01192 0.41422 65 Ru -0.00148 -0.06438 -0.31703 66 Ru -0.00254 0.08283 -0.10300 67 Ru -0.00155 -0.00495 0.02546 68 Ru -0.00011 -0.00373 0.11274 69 O -0.01128 0.07282 0.06427 70 O 0.00180 -0.01925 -0.05868 71 O -0.00155 -0.04317 0.01203 72 O 0.02920 -0.04636 0.03495 73 Ti 0.00269 -0.51035 0.42506 74 Ru 0.00558 0.37693 0.27561 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197625 -0.007380 20.174199 ( 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 -0.009694 0.084256 23.319870 ( 0.0000, 0.0000, 0.0000) 9 O 3.199997 0.007987 22.715850 ( 0.0000, 0.0000, 0.0000) 10 O 1.249662 1.556874 21.385009 ( 0.0000, 0.0000, 0.0000) 11 O 5.145723 1.556881 21.381607 ( 0.0000, 0.0000, 0.0000) 12 O -0.001195 -0.014373 25.854386 ( 0.0000, 0.0000, 0.0000) 13 O 4.415185 1.540337 24.659436 ( 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 3.198304 3.113979 20.173049 ( 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 -0.005654 3.107351 23.385881 ( 0.0000, 0.0000, 0.0000) 23 O 3.200341 3.098583 22.710627 ( 0.0000, 0.0000, 0.0000) 24 O 1.240620 4.662860 21.427397 ( 0.0000, 0.0000, 0.0000) 25 O 5.154907 4.664067 21.425178 ( 0.0000, 0.0000, 0.0000) 26 O -0.000995 3.092440 25.687104 ( 0.0000, 0.0000, 0.0000) 27 O 4.423085 4.665300 24.647162 ( 0.0000, 0.0000, 0.0000) 28 O 1.965671 4.663697 24.640357 ( 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 6.215568 20.182446 ( 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 -0.004161 6.167290 23.394269 ( 0.0000, 0.0000, 0.0000) 38 O 3.197960 6.211148 22.721823 ( 0.0000, 0.0000, 0.0000) 39 O 1.244876 7.766727 21.428932 ( 0.0000, 0.0000, 0.0000) 40 O 5.150741 7.765952 21.427052 ( 0.0000, 0.0000, 0.0000) 41 O -0.002626 6.222481 25.949820 ( 0.0000, 0.0000, 0.0000) 42 O 4.420810 7.778765 24.603107 ( 0.0000, 0.0000, 0.0000) 43 O 1.967103 7.779840 24.599259 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000408 0.004763 21.409013 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198310 1.550586 21.449124 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193598 -0.009393 24.862892 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005049 1.506421 24.650140 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000522 3.107012 21.416347 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198199 4.658125 21.452629 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193466 3.105892 24.850946 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000216 6.214593 21.449705 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198335 7.775047 21.457186 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193804 6.229439 24.813362 ( 0.0000, 0.0000, 0.0000) 69 O 3.182937 6.195092 26.506348 ( 0.0000, 0.0000, 0.0000) 70 O 3.192772 3.125373 26.550242 ( 0.0000, 0.0000, 0.0000) 71 O 3.193528 -0.011897 26.553596 ( 0.0000, 0.0000, 0.0000) 72 O 1.971652 1.537343 24.641806 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002310 7.730170 24.937931 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.004068 4.674663 24.656900 ( 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 09:04:23 -2.31 +inf -537.403178 3 1 iter: 2 09:05:20 -1.97 -2.34 -573.095411 3 1 iter: 3 09:06:17 -2.18 -1.39 -537.024994 4 1 iter: 4 09:07:14 -3.02 -2.90 -536.999763 3 1 iter: 5 09:08:11 -3.60 -3.20 -536.985751 3 1 iter: 6 09:09:08 -4.08 -3.13 -536.986123 3 1 iter: 7 09:10:05 -4.32 -3.29 -536.973957 3 1 iter: 8 09:11:02 -4.29 -3.43 -537.020019 3 1 iter: 9 09:11:59 -4.76 -2.91 -536.980017 3 1 iter: 10 09:12:56 -5.06 -3.54 -536.976516 2 1 iter: 11 09:13:53 -5.19 -3.64 -536.975000 3 1 iter: 12 09:14:50 -5.17 -3.57 -536.974190 2 1 iter: 13 09:15:47 -5.38 -3.59 -536.973829 2 1 iter: 14 09:16:44 -5.63 -3.79 -536.976406 2 1 iter: 15 09:17:41 -6.23 -4.24 -536.976063 2 1 iter: 16 09:18:38 -6.58 -4.31 -536.976390 2 1 iter: 17 09:19:35 -6.60 -4.38 -536.977883 2 1 iter: 18 09:20:32 -6.91 -4.00 -536.976778 2 1 iter: 19 09:21:29 -7.05 -4.44 -536.975909 2 1 iter: 20 09:22:26 -7.20 -4.47 -536.976371 2 1 iter: 21 09:23:23 -7.12 -4.52 -536.976343 2 1 iter: 22 09:24:20 -7.42 -4.87 -536.976036 2 1 Converged after 22 iterations. Dipole moment: (-58.028605, -51.943822, -0.411156) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +406.854101 Potential: -575.586602 External: +0.000000 XC: -391.758212 Entropy (-ST): -1.706065 Local: +24.367709 -------------------------- Free energy: -537.829069 Extrapolated: -536.976036 Dipole-layer corrected work functions: 5.686878, 6.934289 eV Fermi level: -6.31058 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.40472 0.47959 0 342 -6.38730 0.45527 0 343 -6.27968 0.28223 0 344 -6.24285 0.22457 1 341 -6.39448 0.46550 1 342 -6.32080 0.35034 1 343 -6.30357 0.32165 1 344 -6.27037 0.26720 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 0.01611 -0.36431 1 O -0.00007 0.00338 0.49413 2 O -0.45675 -0.00013 -0.65920 3 O 0.45636 -0.00007 -0.65916 4 O -0.00096 0.01609 0.01527 5 O 0.00613 -0.03314 0.23266 6 O -0.02583 -0.00072 -0.02627 7 O 0.02633 -0.00062 -0.02417 8 O 0.00044 0.09842 -0.02712 9 O -0.00338 -0.01138 -0.00468 10 O -0.02277 0.05327 0.08782 11 O 0.01799 0.05325 0.09000 12 O -0.00155 0.19194 0.37421 13 O -0.02394 -0.02578 0.03126 14 O 0.00024 0.00535 -0.30777 15 O -0.00045 0.00192 0.50494 16 O -0.45859 -0.00104 -0.65846 17 O 0.45849 -0.00100 -0.65850 18 O -0.00321 -0.01857 0.00114 19 O 0.00392 0.04949 0.22665 20 O -0.02450 0.00576 -0.03827 21 O 0.02455 0.00515 -0.03774 22 O 0.02695 -0.09845 -0.48055 23 O -0.00391 0.05016 0.05363 24 O 0.01852 -0.02488 -0.02818 25 O -0.02290 -0.02484 -0.02980 26 O -0.00344 -0.11336 -0.20283 27 O -0.05136 0.00991 -0.04205 28 O 0.05234 0.00670 -0.05975 29 O 0.00014 -0.02893 -0.36721 30 O 0.00049 -0.00354 0.48375 31 O -0.45192 0.00092 -0.66390 32 O 0.45197 0.00087 -0.66406 33 O -0.00179 0.00487 0.00061 34 O 0.00481 -0.04270 0.49859 35 O -0.02249 -0.00838 -0.04429 36 O 0.02231 -0.00788 -0.04415 37 O -0.00621 0.00575 -0.40619 38 O -0.00098 -0.02243 -0.00674 39 O -0.01500 -0.00977 -0.00532 40 O 0.01095 -0.01240 -0.00796 41 O 0.01570 -0.17664 -0.36338 42 O 0.01422 -0.04145 -0.01685 43 O -0.01076 -0.03723 -0.01928 44 O -0.00018 -0.00410 1.39833 45 O -0.00011 0.00388 1.40575 46 O -0.00004 0.00198 1.39737 47 Ru 0.00013 -0.00047 1.64258 48 Ru 0.00097 -0.01026 -2.37843 49 Ru -0.00028 -0.02366 0.34929 50 Ru -0.00231 -0.01714 -0.37916 51 Ru -0.00352 0.00925 0.10621 52 Ru -0.00229 0.00312 0.01157 53 Ru 0.00314 0.03197 0.00548 54 Ru -0.00055 0.04957 -0.06959 55 Ru 0.00026 -0.00062 1.62607 56 Ru 0.00011 0.00533 -2.37009 57 Ru 0.00143 0.00296 0.34418 58 Ru -0.00151 0.08182 -0.28951 59 Ru 0.00418 0.01010 0.03800 60 Ru -0.00316 0.01453 0.02816 61 Ru 0.00181 0.06022 0.06556 62 Ru 0.00013 -0.00039 1.65076 63 Ru -0.00008 0.00322 -2.36704 64 Ru -0.00155 0.01181 0.41119 65 Ru -0.00140 -0.06160 -0.32269 66 Ru -0.00253 0.04840 -0.14824 67 Ru -0.00168 -0.01108 0.02476 68 Ru 0.00392 -0.01271 0.09399 69 O -0.01530 0.08495 0.09070 70 O 0.00232 -0.02840 -0.00223 71 O -0.00088 -0.05407 0.01709 72 O 0.02763 -0.01904 0.04087 73 Ti -0.00103 -0.27828 0.29344 74 Ru 0.01327 0.25803 0.42465 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197588 -0.006606 20.175067 ( 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 -0.010043 0.088977 23.320063 ( 0.0000, 0.0000, 0.0000) 9 O 3.199805 0.007434 22.715880 ( 0.0000, 0.0000, 0.0000) 10 O 1.248309 1.559490 21.389744 ( 0.0000, 0.0000, 0.0000) 11 O 5.146869 1.559518 21.386402 ( 0.0000, 0.0000, 0.0000) 12 O -0.001292 -0.010634 25.877321 ( 0.0000, 0.0000, 0.0000) 13 O 4.413851 1.537908 24.660239 ( 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 3.198105 3.113276 20.173185 ( 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 -0.004195 3.113487 23.375511 ( 0.0000, 0.0000, 0.0000) 23 O 3.200123 3.101283 22.712803 ( 0.0000, 0.0000, 0.0000) 24 O 1.241246 4.660698 21.426560 ( 0.0000, 0.0000, 0.0000) 25 O 5.154036 4.661932 21.424184 ( 0.0000, 0.0000, 0.0000) 26 O -0.001319 3.088960 25.664946 ( 0.0000, 0.0000, 0.0000) 27 O 4.421581 4.667997 24.650726 ( 0.0000, 0.0000, 0.0000) 28 O 1.967750 4.665937 24.643525 ( 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 3.197160 6.215694 20.182355 ( 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 -0.004513 6.161675 23.374081 ( 0.0000, 0.0000, 0.0000) 38 O 3.197907 6.209677 22.721342 ( 0.0000, 0.0000, 0.0000) 39 O 1.244675 7.767096 21.429081 ( 0.0000, 0.0000, 0.0000) 40 O 5.150697 7.766212 21.427047 ( 0.0000, 0.0000, 0.0000) 41 O -0.002200 6.217839 25.933195 ( 0.0000, 0.0000, 0.0000) 42 O 4.421809 7.776938 24.601508 ( 0.0000, 0.0000, 0.0000) 43 O 1.966369 7.778218 24.597728 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000609 0.005149 21.412419 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198209 1.550511 21.450030 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193708 -0.008362 24.863400 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005161 1.503401 24.649052 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000391 3.108259 21.418207 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198016 4.658763 21.453328 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193421 3.107840 24.852899 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000068 6.216316 21.443517 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198223 7.774721 21.458134 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193970 6.231160 24.817881 ( 0.0000, 0.0000, 0.0000) 69 O 3.182155 6.198498 26.510737 ( 0.0000, 0.0000, 0.0000) 70 O 3.192907 3.125181 26.550933 ( 0.0000, 0.0000, 0.0000) 71 O 3.193419 -0.014548 26.554563 ( 0.0000, 0.0000, 0.0000) 72 O 1.972989 1.535047 24.643147 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002237 7.720569 24.958807 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003858 4.679042 24.647868 ( 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 09:26:29 -2.13 +inf -538.154749 3 1 iter: 2 09:27:26 -1.53 -2.08 -622.625330 4 1 iter: 3 09:28:24 -1.72 -1.24 -537.372278 35 1 iter: 4 09:29:21 -2.57 -2.37 -537.037298 4 1 iter: 5 09:30:18 -3.16 -2.79 -537.029962 3 1 iter: 6 09:31:15 -3.47 -2.97 -537.012747 3 1 iter: 7 09:32:12 -3.90 -3.10 -537.017324 3 1 iter: 8 09:33:09 -4.15 -3.25 -537.002666 3 1 iter: 9 09:34:07 -4.46 -3.10 -537.008588 3 1 iter: 10 09:35:04 -4.75 -3.47 -537.011304 2 1 iter: 11 09:36:01 -5.02 -3.35 -537.002690 3 1 iter: 12 09:36:58 -4.92 -3.24 -537.000692 2 1 iter: 13 09:37:56 -4.93 -3.45 -537.004902 3 1 iter: 14 09:38:53 -5.20 -3.75 -537.002622 3 1 iter: 15 09:39:50 -5.72 -3.80 -537.003098 3 1 iter: 16 09:40:47 -5.94 -3.92 -537.005856 2 1 iter: 17 09:41:44 -6.57 -3.84 -537.003879 2 1 iter: 18 09:42:41 -6.63 -4.20 -537.004159 2 1 iter: 19 09:43:38 -6.62 -4.17 -537.004242 2 1 iter: 20 09:44:35 -6.65 -4.26 -537.003706 2 1 iter: 21 09:45:32 -6.85 -4.16 -537.003403 2 1 iter: 22 09:46:30 -7.05 -4.23 -537.004400 2 1 iter: 23 09:47:27 -6.82 -4.34 -537.003375 2 1 iter: 24 09:48:24 -6.89 -4.55 -537.003418 2 1 iter: 25 09:49:21 -7.16 -4.61 -537.003601 2 1 iter: 26 09:50:19 -7.72 -4.76 -537.003598 2 1 Converged after 26 iterations. Dipole moment: (-58.072434, -52.353518, -0.403851) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +408.034422 Potential: -576.531783 External: +0.000000 XC: -392.017524 Entropy (-ST): -1.699041 Local: +24.360808 -------------------------- Free energy: -537.853118 Extrapolated: -537.003598 Dipole-layer corrected work functions: 5.685993, 6.911243 eV Fermi level: -6.29862 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.38992 0.47575 0 342 -6.37589 0.45608 0 343 -6.26541 0.27849 0 344 -6.23180 0.22594 1 341 -6.38314 0.46637 1 342 -6.30881 0.35031 1 343 -6.29069 0.32012 1 344 -6.25858 0.26748 Gap: 0.018 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 0.01713 -0.36509 1 O -0.00007 0.00340 0.49337 2 O -0.45729 -0.00003 -0.65882 3 O 0.45692 0.00002 -0.65875 4 O -0.00121 0.01638 0.02100 5 O 0.00586 -0.02744 0.26164 6 O -0.02510 -0.00068 -0.02692 7 O 0.02549 -0.00074 -0.02510 8 O 0.02406 0.06892 0.04021 9 O -0.00327 -0.01570 0.00277 10 O -0.00099 0.03533 0.05464 11 O -0.00463 0.03403 0.05660 12 O -0.00379 0.09623 0.10769 13 O -0.00667 0.01046 0.02123 14 O 0.00018 0.00200 -0.30453 15 O -0.00037 0.00210 0.50415 16 O -0.45868 -0.00080 -0.65804 17 O 0.45861 -0.00074 -0.65806 18 O -0.00294 -0.01744 0.00282 19 O 0.00326 0.04286 0.22695 20 O -0.02362 0.00580 -0.03726 21 O 0.02357 0.00528 -0.03698 22 O -0.01559 -0.19329 -0.36054 23 O -0.00454 0.02995 0.04473 24 O 0.02576 -0.00057 -0.06519 25 O -0.02598 -0.00386 -0.06669 26 O -0.00392 -0.02140 0.08164 27 O -0.02310 0.00850 -0.04281 28 O -0.00541 0.02025 -0.08613 29 O 0.00011 -0.02501 -0.36812 30 O 0.00053 -0.00395 0.48435 31 O -0.45194 0.00059 -0.66349 32 O 0.45196 0.00053 -0.66364 33 O -0.00196 0.00350 0.00535 34 O 0.00490 -0.03518 0.46756 35 O -0.02210 -0.00802 -0.04222 36 O 0.02187 -0.00746 -0.04224 37 O -0.00900 0.08440 -0.04170 38 O -0.00079 -0.00420 0.00348 39 O 0.00290 0.00941 -0.01956 40 O -0.00735 0.00745 -0.02157 41 O 0.00070 -0.30580 0.00642 42 O 0.06485 -0.03069 0.01625 43 O -0.05930 -0.02558 0.00751 44 O -0.00017 -0.00384 1.40159 45 O -0.00011 0.00338 1.40962 46 O -0.00001 0.00221 1.40072 47 Ru 0.00013 0.00003 1.64580 48 Ru 0.00092 -0.01083 -2.37234 49 Ru -0.00027 -0.02216 0.35760 50 Ru -0.00201 -0.01317 -0.37703 51 Ru -0.00250 0.02147 0.06689 52 Ru -0.00251 0.03283 0.02529 53 Ru 0.00071 0.01431 0.00565 54 Ru 0.00468 -0.03586 -0.07784 55 Ru 0.00024 -0.00063 1.62729 56 Ru 0.00003 0.00635 -2.36461 57 Ru 0.00118 0.00260 0.35184 58 Ru -0.00132 0.06425 -0.30771 59 Ru 0.00302 0.01423 -0.02799 60 Ru -0.00242 -0.00195 0.03247 61 Ru 0.00465 0.02064 0.00034 62 Ru 0.00013 -0.00062 1.65276 63 Ru -0.00010 0.00294 -2.36158 64 Ru -0.00162 0.01073 0.41388 65 Ru -0.00127 -0.05021 -0.33164 66 Ru -0.00276 -0.02353 -0.17435 67 Ru -0.00270 -0.01592 0.01835 68 Ru 0.00415 -0.02954 0.07939 69 O -0.01221 0.08536 0.08962 70 O 0.00226 -0.03476 0.05758 71 O 0.00121 -0.07279 0.00088 72 O 0.01157 0.02101 0.03570 73 Ti -0.00162 0.26624 -0.04346 74 Ru 0.01574 -0.01578 0.17187 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197565 -0.006277 20.175452 ( 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 -0.009678 0.090481 23.320413 ( 0.0000, 0.0000, 0.0000) 9 O 3.199739 0.007145 22.715881 ( 0.0000, 0.0000, 0.0000) 10 O 1.248158 1.560325 21.391035 ( 0.0000, 0.0000, 0.0000) 11 O 5.146914 1.560333 21.387740 ( 0.0000, 0.0000, 0.0000) 12 O -0.001363 -0.008000 25.880942 ( 0.0000, 0.0000, 0.0000) 13 O 4.413616 1.537942 24.660754 ( 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 3.198045 3.112910 20.173227 ( 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 -0.004287 3.109781 23.367196 ( 0.0000, 0.0000, 0.0000) 23 O 3.200035 3.101994 22.713774 ( 0.0000, 0.0000, 0.0000) 24 O 1.241721 4.660577 21.425453 ( 0.0000, 0.0000, 0.0000) 25 O 5.153532 4.661766 21.423046 ( 0.0000, 0.0000, 0.0000) 26 O -0.001410 3.087825 25.665217 ( 0.0000, 0.0000, 0.0000) 27 O 4.420917 4.668081 24.649612 ( 0.0000, 0.0000, 0.0000) 28 O 1.968101 4.666180 24.641794 ( 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 3.197121 6.215780 20.182437 ( 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 -0.004670 6.163225 23.371084 ( 0.0000, 0.0000, 0.0000) 38 O 3.197892 6.209499 22.721357 ( 0.0000, 0.0000, 0.0000) 39 O 1.244598 7.767135 21.428754 ( 0.0000, 0.0000, 0.0000) 40 O 5.150688 7.766207 21.426677 ( 0.0000, 0.0000, 0.0000) 41 O -0.002176 6.212365 25.930555 ( 0.0000, 0.0000, 0.0000) 42 O 4.422802 7.776250 24.601659 ( 0.0000, 0.0000, 0.0000) 43 O 1.965478 7.777630 24.597732 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000666 0.005510 21.414058 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198157 1.550980 21.450445 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193735 -0.007922 24.863565 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005097 1.503480 24.647463 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000321 3.108517 21.418070 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197962 4.658834 21.453973 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193485 3.108560 24.853437 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000013 6.216318 21.440132 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198175 7.774430 21.458558 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194038 6.230594 24.819658 ( 0.0000, 0.0000, 0.0000) 69 O 3.181906 6.200247 26.512520 ( 0.0000, 0.0000, 0.0000) 70 O 3.192952 3.124473 26.551635 ( 0.0000, 0.0000, 0.0000) 71 O 3.193435 -0.015912 26.554647 ( 0.0000, 0.0000, 0.0000) 72 O 1.973326 1.535258 24.643922 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002259 7.722312 24.959686 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003560 4.680754 24.653588 ( 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 09:52:28 -3.13 +inf -537.003417 3 1 iter: 2 09:53:25 -3.30 -3.03 -538.015748 4 1 iter: 3 09:54:22 -3.47 -2.13 -537.043825 3 1 iter: 4 09:55:19 -4.14 -2.90 -537.015217 3 1 iter: 5 09:56:16 -5.01 -3.50 -537.018708 3 1 iter: 6 09:57:13 -5.06 -3.55 -537.009211 3 1 iter: 7 09:58:10 -5.61 -3.66 -537.011546 2 1 iter: 8 09:59:07 -5.39 -3.77 -537.013197 2 1 iter: 9 10:00:04 -5.58 -3.88 -537.011635 2 1 iter: 10 10:01:01 -5.74 -4.05 -537.009996 3 1 iter: 11 10:01:58 -5.95 -3.94 -537.013982 3 1 iter: 12 10:02:56 -5.76 -3.89 -537.010117 2 1 iter: 13 10:03:53 -6.26 -4.05 -537.010840 2 1 iter: 14 10:04:50 -6.68 -4.46 -537.010715 2 1 iter: 15 10:05:47 -7.10 -4.35 -537.011208 2 1 iter: 16 10:06:44 -7.44 -4.67 -537.010852 2 1 Converged after 16 iterations. Dipole moment: (-58.086958, -52.559786, -0.400955) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +407.591639 Potential: -576.174806 External: +0.000000 XC: -391.938878 Entropy (-ST): -1.700609 Local: +24.361498 -------------------------- Free energy: -537.861157 Extrapolated: -537.010852 Dipole-layer corrected work functions: 5.686616, 6.903080 eV Fermi level: -6.29485 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.38611 0.47569 0 342 -6.37158 0.45529 0 343 -6.26144 0.27817 0 344 -6.22830 0.22635 1 341 -6.37889 0.46570 1 342 -6.30461 0.34959 1 343 -6.28717 0.32054 1 344 -6.25497 0.26774 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 0.01620 -0.36590 1 O -0.00008 0.00328 0.49295 2 O -0.45814 0.00006 -0.65859 3 O 0.45778 0.00010 -0.65852 4 O -0.00131 0.01742 0.02669 5 O 0.00541 -0.02101 0.27575 6 O -0.02491 -0.00094 -0.02753 7 O 0.02528 -0.00100 -0.02586 8 O 0.02783 0.02899 0.07673 9 O -0.00336 -0.01734 0.00727 10 O 0.00564 0.02430 0.03421 11 O -0.01027 0.02210 0.03332 12 O -0.00138 0.02760 0.03928 13 O 0.00392 0.00738 0.01786 14 O 0.00015 0.00142 -0.30493 15 O -0.00036 0.00193 0.50467 16 O -0.45916 -0.00062 -0.65820 17 O 0.45909 -0.00056 -0.65822 18 O -0.00284 -0.01450 0.00443 19 O 0.00345 0.04221 0.22140 20 O -0.02382 0.00581 -0.03714 21 O 0.02375 0.00526 -0.03701 22 O -0.02111 -0.09567 -0.18458 23 O -0.00488 0.02203 0.04061 24 O 0.01930 0.00129 -0.07737 25 O -0.01875 -0.00230 -0.07994 26 O -0.00327 -0.00150 0.02923 27 O -0.00635 0.01239 -0.02359 28 O -0.00846 0.02104 -0.05877 29 O 0.00010 -0.02161 -0.36776 30 O 0.00054 -0.00399 0.48497 31 O -0.45280 0.00030 -0.66347 32 O 0.45282 0.00024 -0.66362 33 O -0.00196 0.00213 0.00726 34 O 0.00496 -0.03278 0.45476 35 O -0.02317 -0.00774 -0.04207 36 O 0.02293 -0.00718 -0.04219 37 O -0.00945 0.04280 0.00706 38 O -0.00054 0.00436 0.00203 39 O 0.00226 0.01764 -0.02232 40 O -0.00678 0.01682 -0.02382 41 O 0.00010 -0.21949 0.04367 42 O 0.06379 -0.01592 0.02310 43 O -0.05386 -0.01048 0.01568 44 O -0.00016 -0.00405 1.39987 45 O -0.00010 0.00326 1.40817 46 O 0.00001 0.00248 1.39876 47 Ru 0.00012 -0.00018 1.64731 48 Ru 0.00089 -0.01114 -2.37533 49 Ru -0.00022 -0.02139 0.36219 50 Ru -0.00193 -0.01398 -0.37665 51 Ru -0.00170 0.01126 0.01533 52 Ru -0.00215 0.03222 0.02459 53 Ru 0.00040 -0.00304 -0.01271 54 Ru 0.00396 -0.01336 -0.03530 55 Ru 0.00023 -0.00070 1.62803 56 Ru 0.00001 0.00729 -2.36818 57 Ru 0.00118 0.00361 0.35242 58 Ru -0.00137 0.05758 -0.31893 59 Ru -0.00056 0.01761 -0.08609 60 Ru -0.00121 -0.00519 0.01923 61 Ru 0.00273 0.01034 -0.00801 62 Ru 0.00013 -0.00023 1.65377 63 Ru -0.00012 0.00252 -2.36487 64 Ru -0.00167 0.00934 0.41415 65 Ru -0.00117 -0.04486 -0.33680 66 Ru -0.00263 -0.03712 -0.11281 67 Ru -0.00311 -0.01085 0.01357 68 Ru 0.00188 -0.02540 0.05331 69 O -0.00815 0.08042 0.08519 70 O 0.00106 -0.02865 0.05535 71 O 0.00237 -0.08359 0.00920 72 O -0.00113 0.01249 0.03392 73 Ti -0.00059 0.28644 -0.01573 74 Ru 0.00344 -0.11507 -0.07881 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197507 -0.005427 20.176604 ( 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 -0.008767 0.093124 23.322631 ( 0.0000, 0.0000, 0.0000) 9 O 3.199566 0.006377 22.716081 ( 0.0000, 0.0000, 0.0000) 10 O 1.247895 1.562097 21.393784 ( 0.0000, 0.0000, 0.0000) 11 O 5.146940 1.562040 21.390507 ( 0.0000, 0.0000, 0.0000) 12 O -0.001469 -0.004799 25.889327 ( 0.0000, 0.0000, 0.0000) 13 O 4.413325 1.537595 24.661743 ( 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 3.197888 3.112139 20.173392 ( 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 -0.004634 3.106401 23.355377 ( 0.0000, 0.0000, 0.0000) 23 O 3.199802 3.103608 22.715958 ( 0.0000, 0.0000, 0.0000) 24 O 1.242674 4.660079 21.422487 ( 0.0000, 0.0000, 0.0000) 25 O 5.152524 4.661149 21.419953 ( 0.0000, 0.0000, 0.0000) 26 O -0.001636 3.086071 25.661137 ( 0.0000, 0.0000, 0.0000) 27 O 4.419833 4.668935 24.649012 ( 0.0000, 0.0000, 0.0000) 28 O 1.968729 4.667271 24.639796 ( 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 3.197026 6.215921 20.182664 ( 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 -0.005118 6.163999 23.364984 ( 0.0000, 0.0000, 0.0000) 38 O 3.197858 6.209195 22.721306 ( 0.0000, 0.0000, 0.0000) 39 O 1.244511 7.767671 21.427958 ( 0.0000, 0.0000, 0.0000) 40 O 5.150547 7.766670 21.425782 ( 0.0000, 0.0000, 0.0000) 41 O -0.002130 6.201739 25.925458 ( 0.0000, 0.0000, 0.0000) 42 O 4.425254 7.775046 24.602013 ( 0.0000, 0.0000, 0.0000) 43 O 1.963432 7.776677 24.597812 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000790 0.006089 21.416212 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198044 1.552077 21.451546 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193781 -0.007485 24.863540 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004973 1.502813 24.645341 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000268 3.109333 21.416012 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197855 4.658906 21.455038 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193577 3.109957 24.854356 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000124 6.215860 21.433828 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198035 7.773897 21.459413 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194152 6.229754 24.823336 ( 0.0000, 0.0000, 0.0000) 69 O 3.181381 6.204259 26.516713 ( 0.0000, 0.0000, 0.0000) 70 O 3.193032 3.123188 26.553315 ( 0.0000, 0.0000, 0.0000) 71 O 3.193487 -0.019611 26.555085 ( 0.0000, 0.0000, 0.0000) 72 O 1.973758 1.535161 24.645614 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002261 7.728336 24.964515 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003246 4.680663 24.653177 ( 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 10:08:52 -2.76 +inf -537.250836 3 1 iter: 2 10:09:50 -2.22 -2.43 -560.360150 3 1 iter: 3 10:10:47 -2.42 -1.44 -537.255461 3 1 iter: 4 10:11:44 -3.04 -2.47 -537.032940 4 1 iter: 5 10:12:41 -3.64 -3.16 -537.033252 3 1 iter: 6 10:13:38 -4.18 -3.36 -537.022302 3 1 iter: 7 10:14:35 -4.64 -3.56 -537.019375 2 1 iter: 8 10:15:32 -4.68 -3.48 -537.030134 2 1 iter: 9 10:16:29 -5.28 -3.27 -537.022688 2 1 iter: 10 10:17:26 -5.45 -3.62 -537.019393 2 1 iter: 11 10:18:23 -5.58 -3.85 -537.019417 2 1 iter: 12 10:19:20 -5.36 -3.83 -537.016132 3 1 iter: 13 10:20:17 -5.79 -3.98 -537.015870 2 1 iter: 14 10:21:14 -6.18 -3.73 -537.018107 2 1 iter: 15 10:22:10 -6.38 -4.08 -537.017339 2 1 iter: 16 10:23:08 -6.69 -4.17 -537.017692 2 1 iter: 17 10:24:04 -6.74 -4.24 -537.018892 2 1 iter: 18 10:25:01 -7.18 -4.45 -537.018062 2 1 iter: 19 10:25:58 -7.41 -4.43 -537.017973 2 1 Converged after 19 iterations. Dipole moment: (-58.090437, -52.655946, -0.398773) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +407.146559 Potential: -575.825740 External: +0.000000 XC: -391.848016 Entropy (-ST): -1.701216 Local: +24.359831 -------------------------- Free energy: -537.868582 Extrapolated: -537.017973 Dipole-layer corrected work functions: 5.687469, 6.897311 eV Fermi level: -6.29239 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.38232 0.47388 0 342 -6.36859 0.45452 0 343 -6.25793 0.27646 0 344 -6.22654 0.22739 1 341 -6.37595 0.46503 1 342 -6.30159 0.34865 1 343 -6.28480 0.32070 1 344 -6.25262 0.26791 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00019 0.01604 -0.36603 1 O -0.00008 0.00327 0.49203 2 O -0.45964 0.00042 -0.65944 3 O 0.45930 0.00044 -0.65936 4 O -0.00171 0.01902 0.03342 5 O 0.00454 -0.01147 0.29349 6 O -0.02427 -0.00130 -0.02915 7 O 0.02454 -0.00136 -0.02775 8 O 0.02966 -0.03766 0.08501 9 O -0.00354 -0.01425 0.01337 10 O 0.00813 0.00803 0.01717 11 O -0.01232 0.00652 0.01265 12 O 0.00403 -0.03610 -0.03652 13 O 0.01097 0.00891 0.00983 14 O 0.00010 -0.00089 -0.30531 15 O -0.00031 0.00152 0.50495 16 O -0.46013 -0.00066 -0.65931 17 O 0.46008 -0.00059 -0.65932 18 O -0.00285 -0.00995 0.00301 19 O 0.00392 0.04087 0.19455 20 O -0.02321 0.00556 -0.03659 21 O 0.02311 0.00500 -0.03673 22 O 0.01613 -0.04660 0.04822 23 O -0.00649 0.00973 0.03865 24 O 0.01143 0.00812 -0.08478 25 O -0.00841 0.00457 -0.08416 26 O 0.00157 0.03360 0.01795 27 O 0.00945 0.00831 -0.01206 28 O -0.00911 0.01637 -0.03507 29 O 0.00008 -0.01699 -0.36873 30 O 0.00058 -0.00402 0.48538 31 O -0.45419 0.00002 -0.66445 32 O 0.45422 -0.00003 -0.66460 33 O -0.00165 0.00236 0.00765 34 O 0.00504 -0.03087 0.42235 35 O -0.02416 -0.00686 -0.04121 36 O 0.02389 -0.00629 -0.04151 37 O -0.00330 0.00179 0.04334 38 O 0.00027 0.01453 0.00452 39 O -0.00097 0.02155 -0.02335 40 O -0.00318 0.02219 -0.02419 41 O -0.00396 -0.09558 0.07213 42 O 0.03820 -0.00515 0.02541 43 O -0.02281 -0.00065 0.02288 44 O -0.00015 -0.00361 1.39851 45 O -0.00010 0.00266 1.40734 46 O 0.00004 0.00259 1.39742 47 Ru 0.00010 0.00010 1.64748 48 Ru 0.00082 -0.01155 -2.38049 49 Ru -0.00019 -0.01878 0.37244 50 Ru -0.00166 -0.01831 -0.38017 51 Ru 0.00038 0.00772 -0.02055 52 Ru -0.00217 0.02910 0.03111 53 Ru 0.00125 -0.01523 -0.00850 54 Ru 0.00316 0.02009 -0.00571 55 Ru 0.00021 -0.00107 1.62698 56 Ru -0.00004 0.00830 -2.37389 57 Ru 0.00103 0.00399 0.35399 58 Ru -0.00142 0.04790 -0.33978 59 Ru -0.00452 -0.00379 -0.11679 60 Ru -0.00022 -0.00457 0.01144 61 Ru -0.00088 -0.01612 0.00635 62 Ru 0.00014 0.00005 1.65302 63 Ru -0.00017 0.00222 -2.36921 64 Ru -0.00178 0.00682 0.41623 65 Ru -0.00093 -0.03336 -0.34491 66 Ru -0.00235 -0.02324 -0.01990 67 Ru -0.00353 -0.00774 0.00738 68 Ru -0.00145 -0.01311 0.04294 69 O 0.00524 0.08076 0.07239 70 O -0.00210 -0.02392 0.02832 71 O 0.00460 -0.09891 -0.00518 72 O -0.01099 0.00908 0.03094 73 Ti 0.00061 0.16399 -0.01210 74 Ru -0.00933 -0.08662 -0.19027 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197448 -0.004673 20.177756 ( 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 -0.007819 0.093698 23.325076 ( 0.0000, 0.0000, 0.0000) 9 O 3.199418 0.005765 22.716418 ( 0.0000, 0.0000, 0.0000) 10 O 1.247873 1.563114 21.395475 ( 0.0000, 0.0000, 0.0000) 11 O 5.146769 1.563005 21.392124 ( 0.0000, 0.0000, 0.0000) 12 O -0.001444 -0.003879 25.893016 ( 0.0000, 0.0000, 0.0000) 13 O 4.413365 1.537550 24.662380 ( 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 3.197760 3.111593 20.173514 ( 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 -0.004387 3.104024 23.350926 ( 0.0000, 0.0000, 0.0000) 23 O 3.199569 3.104571 22.717713 ( 0.0000, 0.0000, 0.0000) 24 O 1.243340 4.659969 21.419582 ( 0.0000, 0.0000, 0.0000) 25 O 5.151888 4.660920 21.417007 ( 0.0000, 0.0000, 0.0000) 26 O -0.001709 3.085788 25.659241 ( 0.0000, 0.0000, 0.0000) 27 O 4.419396 4.669482 24.648600 ( 0.0000, 0.0000, 0.0000) 28 O 1.968929 4.668079 24.638284 ( 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 3.196952 6.216034 20.182901 ( 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 -0.005387 6.164220 23.362600 ( 0.0000, 0.0000, 0.0000) 38 O 3.197848 6.209289 22.721364 ( 0.0000, 0.0000, 0.0000) 39 O 1.244435 7.768293 21.427168 ( 0.0000, 0.0000, 0.0000) 40 O 5.150438 7.767269 21.424929 ( 0.0000, 0.0000, 0.0000) 41 O -0.002195 6.194856 25.923884 ( 0.0000, 0.0000, 0.0000) 42 O 4.427015 7.774361 24.602586 ( 0.0000, 0.0000, 0.0000) 43 O 1.962145 7.776188 24.598223 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000841 0.006522 21.416962 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197949 1.553099 21.452654 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193827 -0.007513 24.863492 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004859 1.502825 24.644193 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000321 3.109564 21.413068 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197797 4.658885 21.455774 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193600 3.110390 24.855091 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000232 6.215374 21.430521 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197904 7.773496 21.459964 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194179 6.229115 24.826000 ( 0.0000, 0.0000, 0.0000) 69 O 3.181241 6.207652 26.519964 ( 0.0000, 0.0000, 0.0000) 70 O 3.193028 3.122146 26.554441 ( 0.0000, 0.0000, 0.0000) 71 O 3.193596 -0.023170 26.555118 ( 0.0000, 0.0000, 0.0000) 72 O 1.973781 1.535239 24.646971 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002248 7.733541 24.966838 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003255 4.679774 24.649743 ( 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 10:28:07 -2.97 +inf -538.028003 3 1 iter: 2 10:29:04 -1.62 -2.12 -615.137680 4 1 iter: 3 10:30:01 -1.79 -1.26 -537.417758 35 1 iter: 4 10:30:58 -2.61 -2.37 -537.052789 4 1 iter: 5 10:31:55 -3.23 -2.86 -537.042566 3 1 iter: 6 10:32:52 -3.59 -3.00 -537.025929 3 1 iter: 7 10:33:49 -3.87 -3.25 -537.027203 3 1 iter: 8 10:34:46 -4.61 -3.60 -537.018838 3 1 iter: 9 10:35:42 -4.70 -3.34 -537.024160 3 1 iter: 10 10:36:39 -4.97 -3.82 -537.025837 2 1 iter: 11 10:37:36 -5.43 -3.60 -537.022109 2 1 iter: 12 10:38:34 -5.63 -3.82 -537.020636 3 1 iter: 13 10:39:31 -5.86 -4.00 -537.021728 2 1 iter: 14 10:40:27 -5.96 -4.18 -537.020845 2 1 iter: 15 10:41:24 -6.24 -4.30 -537.020900 2 1 iter: 16 10:42:21 -6.41 -4.23 -537.021849 2 1 iter: 17 10:43:18 -6.90 -4.15 -537.021288 2 1 iter: 18 10:44:15 -7.04 -4.47 -537.020719 2 1 iter: 19 10:45:12 -7.39 -4.55 -537.021179 2 1 iter: 20 10:46:09 -7.55 -4.65 -537.021098 2 1 Converged after 20 iterations. Dipole moment: (-58.134237, -52.465217, -0.400048) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +406.555124 Potential: -575.327018 External: +0.000000 XC: -391.755028 Entropy (-ST): -1.701207 Local: +24.356428 -------------------------- Free energy: -537.871701 Extrapolated: -537.021098 Dipole-layer corrected work functions: 5.685723, 6.899433 eV Fermi level: -6.29258 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.38074 0.47143 0 342 -6.36996 0.45623 0 343 -6.25718 0.27494 0 344 -6.22727 0.22820 1 341 -6.37724 0.46658 1 342 -6.30229 0.34950 1 343 -6.28470 0.32021 1 344 -6.25283 0.26795 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00019 0.01596 -0.36339 1 O -0.00007 0.00287 0.49266 2 O -0.45898 0.00065 -0.65771 3 O 0.45868 0.00066 -0.65761 4 O -0.00200 0.01811 0.03471 5 O 0.00390 -0.00432 0.30049 6 O -0.02473 -0.00174 -0.02832 7 O 0.02490 -0.00184 -0.02717 8 O 0.02101 -0.07004 0.05539 9 O -0.00352 -0.00816 0.01343 10 O 0.00585 -0.00402 0.00798 11 O -0.00946 -0.00476 0.00412 12 O 0.00114 -0.04129 -0.03749 13 O 0.00787 0.00463 0.00258 14 O 0.00009 -0.00151 -0.30383 15 O -0.00025 0.00134 0.50663 16 O -0.45926 -0.00069 -0.65760 17 O 0.45923 -0.00063 -0.65761 18 O -0.00280 -0.00499 0.00273 19 O 0.00370 0.03867 0.16648 20 O -0.02365 0.00536 -0.03459 21 O 0.02353 0.00483 -0.03501 22 O 0.01891 -0.02004 0.10986 23 O -0.00563 0.00260 0.03313 24 O -0.00442 0.00938 -0.06842 25 O 0.00682 0.00543 -0.05886 26 O 0.00296 0.04839 0.00532 27 O 0.01134 0.00182 -0.01303 28 O -0.00178 0.01032 -0.02183 29 O 0.00005 -0.01541 -0.36775 30 O 0.00060 -0.00372 0.48679 31 O -0.45352 -0.00013 -0.66258 32 O 0.45354 -0.00018 -0.66271 33 O -0.00101 0.00312 0.00718 34 O 0.00493 -0.03069 0.39951 35 O -0.02558 -0.00587 -0.03873 36 O 0.02529 -0.00532 -0.03918 37 O 0.00034 -0.02148 0.02900 38 O 0.00096 0.01774 0.00474 39 O -0.00608 0.01793 -0.01907 40 O 0.00298 0.01938 -0.01973 41 O -0.00434 -0.00341 0.02341 42 O 0.00123 -0.00026 0.01713 43 O 0.01153 0.00172 0.02018 44 O -0.00015 -0.00352 1.40594 45 O -0.00009 0.00238 1.41523 46 O 0.00006 0.00269 1.40492 47 Ru 0.00008 0.00005 1.65010 48 Ru 0.00074 -0.01184 -2.37089 49 Ru -0.00021 -0.01601 0.38532 50 Ru -0.00139 -0.02459 -0.38279 51 Ru 0.00141 0.00550 -0.01728 52 Ru -0.00267 0.02076 0.03395 53 Ru 0.00234 -0.01436 -0.00657 54 Ru 0.00456 0.03860 0.01947 55 Ru 0.00019 -0.00108 1.62925 56 Ru -0.00008 0.00902 -2.36503 57 Ru 0.00084 0.00361 0.35929 58 Ru -0.00134 0.04657 -0.34932 59 Ru -0.00318 -0.01168 -0.08058 60 Ru -0.00024 -0.00196 0.01028 61 Ru -0.00257 -0.01926 0.01995 62 Ru 0.00013 0.00021 1.65530 63 Ru -0.00019 0.00196 -2.35891 64 Ru -0.00187 0.00497 0.42225 65 Ru -0.00075 -0.02667 -0.34735 66 Ru -0.00170 -0.00043 0.02492 67 Ru -0.00317 -0.00228 0.00786 68 Ru -0.00199 -0.00966 0.06137 69 O 0.01573 0.07180 0.04164 70 O -0.00448 -0.01902 0.00443 71 O 0.00633 -0.10016 -0.01208 72 O -0.00855 0.00042 0.02697 73 Ti 0.00138 0.01200 0.01698 74 Ru -0.00998 -0.01395 -0.13468 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197371 -0.003843 20.179157 ( 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 -0.006873 0.092841 23.327539 ( 0.0000, 0.0000, 0.0000) 9 O 3.199253 0.005235 22.716883 ( 0.0000, 0.0000, 0.0000) 10 O 1.247919 1.563717 21.396816 ( 0.0000, 0.0000, 0.0000) 11 O 5.146528 1.563567 21.393358 ( 0.0000, 0.0000, 0.0000) 12 O -0.001433 -0.003998 25.895358 ( 0.0000, 0.0000, 0.0000) 13 O 4.413475 1.537527 24.662809 ( 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 3.197620 3.111154 20.173646 ( 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 -0.003877 3.102401 23.350062 ( 0.0000, 0.0000, 0.0000) 23 O 3.199315 3.105284 22.719471 ( 0.0000, 0.0000, 0.0000) 24 O 1.243643 4.660011 21.416522 ( 0.0000, 0.0000, 0.0000) 25 O 5.151639 4.660810 21.414136 ( 0.0000, 0.0000, 0.0000) 26 O -0.001708 3.086542 25.657541 ( 0.0000, 0.0000, 0.0000) 27 O 4.419284 4.669947 24.648284 ( 0.0000, 0.0000, 0.0000) 28 O 1.969052 4.668868 24.637098 ( 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 3.196886 6.216170 20.183179 ( 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 -0.005555 6.163697 23.361186 ( 0.0000, 0.0000, 0.0000) 38 O 3.197860 6.209637 22.721482 ( 0.0000, 0.0000, 0.0000) 39 O 1.244272 7.769032 21.426337 ( 0.0000, 0.0000, 0.0000) 40 O 5.150422 7.768018 21.424041 ( 0.0000, 0.0000, 0.0000) 41 O -0.002307 6.190416 25.922921 ( 0.0000, 0.0000, 0.0000) 42 O 4.428076 7.773875 24.603183 ( 0.0000, 0.0000, 0.0000) 43 O 1.961610 7.775856 24.598795 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000850 0.006928 21.417276 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197833 1.554119 21.454043 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193906 -0.007755 24.863389 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004692 1.503296 24.643860 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000398 3.109511 21.409984 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197748 4.658855 21.456468 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193566 3.110344 24.855966 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000334 6.215157 21.428749 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197760 7.773204 21.460492 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194170 6.228596 24.829079 ( 0.0000, 0.0000, 0.0000) 69 O 3.181456 6.211188 26.522795 ( 0.0000, 0.0000, 0.0000) 70 O 3.192940 3.121152 26.555235 ( 0.0000, 0.0000, 0.0000) 71 O 3.193784 -0.027360 26.554899 ( 0.0000, 0.0000, 0.0000) 72 O 1.973698 1.535212 24.648341 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002209 7.736714 24.969164 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003415 4.679192 24.644786 ( 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 10:48:18 -3.19 +inf -537.050851 3 1 iter: 2 10:49:15 -2.66 -2.68 -543.153637 3 1 iter: 3 10:50:12 -2.82 -1.72 -537.072163 3 1 iter: 4 10:51:09 -3.60 -3.00 -537.043246 3 1 iter: 5 10:52:06 -4.03 -3.18 -537.031032 2 1 iter: 6 10:53:03 -4.49 -3.65 -537.024653 3 1 iter: 7 10:54:00 -5.02 -3.79 -537.023993 2 1 iter: 8 10:54:57 -5.44 -3.90 -537.028883 3 1 iter: 9 10:55:54 -5.66 -3.59 -537.022884 2 1 iter: 10 10:56:51 -6.08 -4.06 -537.024194 2 1 iter: 11 10:57:48 -6.18 -3.99 -537.023377 2 1 iter: 12 10:58:45 -6.26 -3.95 -537.022115 2 1 iter: 13 10:59:42 -6.48 -4.18 -537.022645 2 1 iter: 14 11:00:39 -6.89 -4.42 -537.022620 2 1 iter: 15 11:01:36 -7.15 -4.31 -537.023085 2 1 iter: 16 11:02:32 -7.56 -4.71 -537.022994 2 1 Converged after 16 iterations. Dipole moment: (-58.195646, -52.081112, -0.399753) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +406.507093 Potential: -575.308224 External: +0.000000 XC: -391.725733 Entropy (-ST): -1.701936 Local: +24.354839 -------------------------- Free energy: -537.873962 Extrapolated: -537.022994 Dipole-layer corrected work functions: 5.686305, 6.899121 eV Fermi level: -6.29271 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.38021 0.47053 0 342 -6.36965 0.45558 0 343 -6.25670 0.27395 0 344 -6.22749 0.22832 1 341 -6.37690 0.46590 1 342 -6.30199 0.34878 1 343 -6.28508 0.32061 1 344 -6.25279 0.26767 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 0.01615 -0.36339 1 O -0.00006 0.00254 0.49266 2 O -0.45938 0.00077 -0.65758 3 O 0.45912 0.00077 -0.65747 4 O -0.00211 0.01690 0.02649 5 O 0.00341 0.00277 0.30433 6 O -0.02469 -0.00224 -0.02765 7 O 0.02474 -0.00239 -0.02681 8 O 0.01062 -0.07900 0.03034 9 O -0.00321 -0.00381 0.01472 10 O 0.00554 -0.00936 0.00456 11 O -0.00858 -0.00899 0.00328 12 O -0.00178 -0.02328 -0.01302 13 O 0.00348 0.00057 0.00711 14 O 0.00008 -0.00141 -0.30396 15 O -0.00018 0.00098 0.50785 16 O -0.45955 -0.00083 -0.65750 17 O 0.45954 -0.00076 -0.65749 18 O -0.00273 -0.00256 -0.00040 19 O 0.00313 0.03420 0.14206 20 O -0.02393 0.00511 -0.03350 21 O 0.02378 0.00465 -0.03435 22 O 0.01193 -0.01298 0.06746 23 O -0.00405 0.00017 0.03006 24 O -0.01388 0.00859 -0.03828 25 O 0.01325 0.00368 -0.02785 26 O 0.00262 0.05565 0.00113 27 O 0.00319 -0.00190 -0.00952 28 O 0.00667 0.00742 -0.00601 29 O 0.00002 -0.01514 -0.36779 30 O 0.00062 -0.00316 0.48742 31 O -0.45393 -0.00007 -0.66230 32 O 0.45395 -0.00012 -0.66240 33 O -0.00025 0.00498 0.00133 34 O 0.00457 -0.02952 0.38486 35 O -0.02655 -0.00468 -0.03672 36 O 0.02624 -0.00414 -0.03733 37 O 0.00168 -0.02715 -0.00939 38 O 0.00125 0.01767 0.00211 39 O -0.00518 0.01432 -0.01233 40 O 0.00321 0.01632 -0.01270 41 O -0.00397 0.03594 -0.01882 42 O -0.01689 -0.00484 0.01150 43 O 0.02399 -0.00510 0.01910 44 O -0.00015 -0.00346 1.39985 45 O -0.00009 0.00187 1.40973 46 O 0.00006 0.00299 1.39902 47 Ru 0.00008 0.00010 1.64850 48 Ru 0.00064 -0.01214 -2.37425 49 Ru -0.00020 -0.01292 0.39592 50 Ru -0.00117 -0.03122 -0.38820 51 Ru 0.00096 0.00124 -0.00490 52 Ru -0.00229 0.01087 0.02590 53 Ru 0.00413 -0.01138 -0.02065 54 Ru 0.00497 0.03314 0.03251 55 Ru 0.00018 -0.00118 1.62772 56 Ru -0.00011 0.00952 -2.36883 57 Ru 0.00067 0.00302 0.35994 58 Ru -0.00122 0.04977 -0.35955 59 Ru -0.00081 -0.01268 -0.02821 60 Ru -0.00023 0.00199 0.00510 61 Ru -0.00190 -0.01452 0.01024 62 Ru 0.00011 0.00035 1.65325 63 Ru -0.00020 0.00187 -2.36146 64 Ru -0.00188 0.00318 0.42367 65 Ru -0.00063 -0.02334 -0.35104 66 Ru -0.00093 0.01899 0.03841 67 Ru -0.00174 0.00192 0.00375 68 Ru 0.00015 -0.00661 0.03491 69 O 0.01873 0.06539 0.04086 70 O -0.00637 -0.01478 0.00698 71 O 0.00599 -0.09537 -0.00395 72 O -0.00333 -0.00612 0.03542 73 Ti 0.00197 -0.07734 0.02004 74 Ru -0.00481 0.03709 -0.03276 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti OO O Ru ORu O O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197249 -0.002631 20.181088 ( 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 -0.005744 0.090696 23.330633 ( 0.0000, 0.0000, 0.0000) 9 O 3.199015 0.004599 22.717662 ( 0.0000, 0.0000, 0.0000) 10 O 1.248037 1.564265 21.398489 ( 0.0000, 0.0000, 0.0000) 11 O 5.146142 1.564085 21.394917 ( 0.0000, 0.0000, 0.0000) 12 O -0.001479 -0.004280 25.898566 ( 0.0000, 0.0000, 0.0000) 13 O 4.413577 1.537420 24.663479 ( 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 3.197415 3.110621 20.173760 ( 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 -0.003168 3.100583 23.349373 ( 0.0000, 0.0000, 0.0000) 23 O 3.198974 3.106141 22.721952 ( 0.0000, 0.0000, 0.0000) 24 O 1.243702 4.660130 21.412744 ( 0.0000, 0.0000, 0.0000) 25 O 5.151592 4.660668 21.410726 ( 0.0000, 0.0000, 0.0000) 26 O -0.001680 3.088329 25.655090 ( 0.0000, 0.0000, 0.0000) 27 O 4.419123 4.670515 24.647955 ( 0.0000, 0.0000, 0.0000) 28 O 1.969383 4.669948 24.635946 ( 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 3.196813 6.216423 20.183446 ( 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 -0.005716 6.162517 23.358657 ( 0.0000, 0.0000, 0.0000) 38 O 3.197894 6.210269 22.721610 ( 0.0000, 0.0000, 0.0000) 39 O 1.244040 7.770088 21.425278 ( 0.0000, 0.0000, 0.0000) 40 O 5.150426 7.769120 21.422910 ( 0.0000, 0.0000, 0.0000) 41 O -0.002483 6.186183 25.921017 ( 0.0000, 0.0000, 0.0000) 42 O 4.428929 7.773142 24.603958 ( 0.0000, 0.0000, 0.0000) 43 O 1.961410 7.775280 24.599705 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000858 0.007379 21.417740 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197669 1.555359 21.455957 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194080 -0.008167 24.862782 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004426 1.504068 24.644087 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000470 3.109307 21.406606 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197684 4.658898 21.457288 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193508 3.110106 24.856945 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000461 6.215377 21.427252 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197582 7.772933 21.461115 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194193 6.228019 24.832858 ( 0.0000, 0.0000, 0.0000) 69 O 3.181989 6.216237 26.526818 ( 0.0000, 0.0000, 0.0000) 70 O 3.192726 3.119842 26.556414 ( 0.0000, 0.0000, 0.0000) 71 O 3.194081 -0.033615 26.554722 ( 0.0000, 0.0000, 0.0000) 72 O 1.973639 1.534981 24.650578 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002128 7.738411 24.972523 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003610 4.679358 24.639135 ( 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 11:04:41 -3.05 +inf -537.126993 3 1 iter: 2 11:05:38 -2.59 -2.65 -547.003894 3 1 iter: 3 11:06:35 -2.79 -1.57 -537.126887 3 1 iter: 4 11:07:32 -3.37 -2.66 -537.032237 3 1 iter: 5 11:08:29 -4.05 -3.47 -537.031681 3 1 iter: 6 11:09:26 -4.69 -3.63 -537.025171 3 1 iter: 7 11:10:23 -5.09 -3.67 -537.023182 2 1 iter: 8 11:11:20 -5.08 -3.64 -537.029402 2 1 iter: 9 11:12:18 -5.82 -3.58 -537.026118 2 1 iter: 10 11:13:15 -5.85 -3.92 -537.027727 2 1 iter: 11 11:14:12 -5.97 -3.71 -537.023220 2 1 iter: 12 11:15:09 -6.17 -3.87 -537.024845 2 1 iter: 13 11:16:06 -6.26 -4.26 -537.023650 2 1 iter: 14 11:17:02 -6.54 -4.04 -537.024568 2 1 iter: 15 11:18:00 -7.00 -4.53 -537.024909 2 1 iter: 16 11:18:57 -7.48 -4.65 -537.024842 2 1 Converged after 16 iterations. Dipole moment: (-58.277151, -51.466471, -0.400515) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +406.230032 Potential: -575.083588 External: +0.000000 XC: -391.672931 Entropy (-ST): -1.701801 Local: +24.352546 -------------------------- Free energy: -537.875743 Extrapolated: -537.024842 Dipole-layer corrected work functions: 5.685591, 6.900718 eV Fermi level: -6.29315 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.37947 0.46888 0 342 -6.37066 0.45641 0 343 -6.25635 0.27268 0 344 -6.22824 0.22879 1 341 -6.37782 0.46657 1 342 -6.30250 0.34889 1 343 -6.28553 0.32063 1 344 -6.25301 0.26732 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 0.01643 -0.36185 1 O -0.00002 0.00202 0.49436 2 O -0.45922 0.00097 -0.65752 3 O 0.45901 0.00098 -0.65739 4 O -0.00198 0.01216 0.01499 5 O 0.00284 0.01116 0.31118 6 O -0.02455 -0.00301 -0.02702 7 O 0.02445 -0.00321 -0.02665 8 O -0.00209 -0.07577 0.00909 9 O -0.00287 0.00197 0.01269 10 O 0.00265 -0.01596 -0.00064 11 O -0.00438 -0.01308 0.00186 12 O -0.00446 -0.00855 -0.00393 13 O 0.00132 -0.00359 0.00782 14 O 0.00009 -0.00121 -0.30275 15 O -0.00007 0.00082 0.51042 16 O -0.45936 -0.00087 -0.65746 17 O 0.45935 -0.00080 -0.65743 18 O -0.00286 0.00172 0.00252 19 O 0.00241 0.02762 0.11749 20 O -0.02414 0.00493 -0.03216 21 O 0.02394 0.00460 -0.03349 22 O 0.00316 -0.00244 0.02316 23 O -0.00274 -0.00456 0.02067 24 O -0.02412 0.00742 -0.00076 25 O 0.01970 0.00208 0.00292 26 O 0.00213 0.06151 0.00967 27 O -0.00402 -0.00294 -0.00774 28 O 0.01045 0.00585 0.00821 29 O -0.00002 -0.01476 -0.36567 30 O 0.00062 -0.00257 0.48940 31 O -0.45385 -0.00017 -0.66205 32 O 0.45387 -0.00023 -0.66211 33 O 0.00070 0.00594 0.00128 34 O 0.00400 -0.02640 0.37014 35 O -0.02756 -0.00296 -0.03395 36 O 0.02723 -0.00250 -0.03475 37 O 0.00316 -0.02530 -0.02704 38 O 0.00121 0.01492 -0.00409 39 O -0.00157 0.01094 -0.00458 40 O 0.00202 0.01342 -0.00418 41 O -0.00332 0.07100 -0.03565 42 O -0.02169 -0.01138 0.00084 43 O 0.02201 -0.01336 0.01233 44 O -0.00015 -0.00352 1.40329 45 O -0.00008 0.00163 1.41383 46 O 0.00008 0.00304 1.40249 47 Ru 0.00008 0.00006 1.64906 48 Ru 0.00050 -0.01245 -2.36941 49 Ru -0.00029 -0.00856 0.41335 50 Ru -0.00089 -0.03837 -0.38842 51 Ru 0.00042 0.00056 0.01162 52 Ru -0.00214 0.00237 0.01692 53 Ru 0.00452 -0.00971 0.00045 54 Ru 0.00511 0.01036 0.04234 55 Ru 0.00017 -0.00089 1.62796 56 Ru -0.00015 0.01034 -2.36545 57 Ru 0.00032 0.00210 0.36557 58 Ru -0.00096 0.05468 -0.36387 59 Ru 0.00176 -0.00999 0.02124 60 Ru -0.00092 0.00397 -0.00070 61 Ru -0.00025 -0.00672 0.01915 62 Ru 0.00009 0.00025 1.65299 63 Ru -0.00022 0.00145 -2.35576 64 Ru -0.00194 0.00097 0.42888 65 Ru -0.00046 -0.02120 -0.34971 66 Ru -0.00019 0.02770 0.02812 67 Ru -0.00049 0.00742 0.00045 68 Ru 0.00326 -0.00689 0.03937 69 O 0.01176 0.06305 -0.00042 70 O -0.00884 -0.00847 -0.00829 71 O 0.00024 -0.06271 -0.02472 72 O 0.00141 -0.01292 0.04122 73 Ti 0.00302 -0.09310 -0.00184 74 Ru 0.00138 0.04434 0.04642 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti OO O Ru ORu O O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197146 -0.001772 20.182399 ( 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 -0.005159 0.087887 23.332556 ( 0.0000, 0.0000, 0.0000) 9 O 3.198837 0.004312 22.718329 ( 0.0000, 0.0000, 0.0000) 10 O 1.248201 1.564146 21.399203 ( 0.0000, 0.0000, 0.0000) 11 O 5.145808 1.564006 21.395612 ( 0.0000, 0.0000, 0.0000) 12 O -0.001576 -0.004842 25.899342 ( 0.0000, 0.0000, 0.0000) 13 O 4.413712 1.537376 24.663949 ( 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 3.197255 3.110396 20.173880 ( 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 -0.002725 3.099462 23.350021 ( 0.0000, 0.0000, 0.0000) 23 O 3.198741 3.106415 22.723607 ( 0.0000, 0.0000, 0.0000) 24 O 1.243242 4.660407 21.410700 ( 0.0000, 0.0000, 0.0000) 25 O 5.151983 4.660703 21.408941 ( 0.0000, 0.0000, 0.0000) 26 O -0.001607 3.090669 25.654633 ( 0.0000, 0.0000, 0.0000) 27 O 4.419072 4.670711 24.647548 ( 0.0000, 0.0000, 0.0000) 28 O 1.969650 4.670596 24.635426 ( 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 3.196790 6.216666 20.183633 ( 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 -0.005722 6.161536 23.357508 ( 0.0000, 0.0000, 0.0000) 38 O 3.197937 6.210952 22.721612 ( 0.0000, 0.0000, 0.0000) 39 O 1.243903 7.770879 21.424613 ( 0.0000, 0.0000, 0.0000) 40 O 5.150458 7.769988 21.422221 ( 0.0000, 0.0000, 0.0000) 41 O -0.002647 6.185633 25.920119 ( 0.0000, 0.0000, 0.0000) 42 O 4.428976 7.772592 24.604447 ( 0.0000, 0.0000, 0.0000) 43 O 1.961721 7.774772 24.600487 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000845 0.007623 21.418037 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197543 1.556088 21.457297 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194256 -0.008641 24.862484 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004183 1.504749 24.645094 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000487 3.108976 21.405033 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197639 4.658965 21.457677 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193472 3.109712 24.857751 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000528 6.215917 21.427226 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197478 7.772944 21.461419 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194262 6.227566 24.835513 ( 0.0000, 0.0000, 0.0000) 69 O 3.182517 6.220079 26.528801 ( 0.0000, 0.0000, 0.0000) 70 O 3.192433 3.118995 26.556892 ( 0.0000, 0.0000, 0.0000) 71 O 3.194242 -0.038087 26.554075 ( 0.0000, 0.0000, 0.0000) 72 O 1.973577 1.534683 24.652527 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002028 7.738028 24.973615 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003718 4.679807 24.636826 ( 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 11:21:05 -3.52 +inf -537.037110 3 1 iter: 2 11:22:02 -3.20 -2.95 -538.718554 3 1 iter: 3 11:23:00 -3.36 -2.01 -537.024125 3 1 iter: 4 11:23:57 -4.28 -3.40 -537.035327 3 1 iter: 5 11:24:54 -4.85 -3.61 -537.029144 3 1 iter: 6 11:25:51 -5.11 -3.79 -537.025558 2 1 iter: 7 11:26:48 -5.72 -3.92 -537.025915 2 1 iter: 8 11:27:45 -6.01 -4.06 -537.027848 2 1 iter: 9 11:28:42 -6.21 -3.90 -537.026841 2 1 iter: 10 11:29:39 -6.54 -4.14 -537.026337 2 1 iter: 11 11:30:35 -6.77 -4.22 -537.026924 2 1 iter: 12 11:31:32 -6.64 -4.22 -537.026531 2 1 iter: 13 11:32:29 -6.63 -4.22 -537.025336 2 1 iter: 14 11:33:26 -7.15 -4.15 -537.025690 2 1 iter: 15 11:34:23 -7.58 -4.58 -537.026002 2 1 Converged after 15 iterations. Dipole moment: (-58.330366, -50.944046, -0.399759) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +406.195928 Potential: -575.053004 External: +0.000000 XC: -391.666942 Entropy (-ST): -1.701837 Local: +24.348935 -------------------------- Free energy: -537.876920 Extrapolated: -537.026002 Dipole-layer corrected work functions: 5.685895, 6.898730 eV Fermi level: -6.29231 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.37831 0.46844 0 342 -6.36963 0.45614 0 343 -6.25527 0.27230 0 344 -6.22757 0.22905 1 341 -6.37677 0.46628 1 342 -6.30142 0.34850 1 343 -6.28480 0.32082 1 344 -6.25186 0.26682 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00013 0.01683 -0.36305 1 O 0.00001 0.00188 0.49450 2 O -0.45870 0.00100 -0.65755 3 O 0.45853 0.00101 -0.65740 4 O -0.00146 0.00689 0.00030 5 O 0.00254 0.01443 0.31192 6 O -0.02490 -0.00344 -0.02766 7 O 0.02470 -0.00366 -0.02765 8 O -0.00810 -0.05946 0.00596 9 O -0.00280 0.00445 0.01182 10 O -0.00099 -0.01356 0.00170 11 O -0.00023 -0.01049 0.00538 12 O -0.00579 -0.00221 0.00367 13 O -0.00080 -0.00636 0.01060 14 O 0.00007 -0.00023 -0.30458 15 O 0.00002 0.00056 0.51109 16 O -0.45891 -0.00106 -0.65742 17 O 0.45891 -0.00099 -0.65738 18 O -0.00325 0.00362 0.00238 19 O 0.00208 0.02351 0.10872 20 O -0.02460 0.00481 -0.03230 21 O 0.02436 0.00460 -0.03390 22 O -0.00085 0.00338 -0.00795 23 O -0.00309 -0.00405 0.01332 24 O -0.02181 0.00470 0.01665 25 O 0.01648 0.00068 0.01585 26 O 0.00110 0.04900 0.01539 27 O -0.01097 0.00091 -0.00201 28 O 0.01357 0.00746 0.01908 29 O -0.00005 -0.01555 -0.36647 30 O 0.00062 -0.00209 0.48955 31 O -0.45340 0.00002 -0.66195 32 O 0.45342 -0.00004 -0.66199 33 O 0.00122 0.00563 -0.00032 34 O 0.00354 -0.02290 0.36638 35 O -0.02851 -0.00173 -0.03305 36 O 0.02817 -0.00136 -0.03400 37 O 0.00313 -0.02034 -0.03178 38 O 0.00092 0.00984 -0.01034 39 O 0.00290 0.00873 0.00039 40 O -0.00125 0.01113 0.00138 41 O -0.00340 0.05797 -0.02779 42 O -0.01556 -0.01722 -0.00793 43 O 0.01318 -0.01963 0.00405 44 O -0.00014 -0.00339 1.40015 45 O -0.00008 0.00103 1.41112 46 O 0.00009 0.00328 1.39943 47 Ru 0.00008 0.00017 1.64831 48 Ru 0.00039 -0.01259 -2.37189 49 Ru -0.00038 -0.00521 0.42004 50 Ru -0.00078 -0.04327 -0.39217 51 Ru -0.00032 0.00081 0.02271 52 Ru -0.00159 -0.00172 0.00516 53 Ru 0.00403 -0.00772 -0.01548 54 Ru 0.00389 -0.00699 0.02981 55 Ru 0.00016 -0.00086 1.62739 56 Ru -0.00019 0.01060 -2.36810 57 Ru -0.00001 0.00086 0.36632 58 Ru -0.00078 0.05849 -0.36684 59 Ru 0.00250 -0.00663 0.04757 60 Ru -0.00208 0.00582 -0.00291 61 Ru 0.00173 0.00026 0.00096 62 Ru 0.00007 0.00022 1.65178 63 Ru -0.00023 0.00135 -2.35741 64 Ru -0.00196 -0.00014 0.42891 65 Ru -0.00043 -0.02013 -0.35101 66 Ru -0.00048 0.02278 0.00264 67 Ru 0.00048 0.00865 -0.00160 68 Ru 0.00548 -0.00843 0.00634 69 O 0.00659 0.06488 0.01407 70 O -0.00892 -0.00486 0.00436 71 O -0.00375 -0.03475 -0.00947 72 O 0.00514 -0.01576 0.04562 73 Ti 0.00178 -0.05609 -0.02438 74 Ru 0.00550 0.04156 0.07552 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti OO O Ru ORu O O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O Ou 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 3.196982 -0.000528 20.184045 ( 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 -0.004541 0.082698 23.335349 ( 0.0000, 0.0000, 0.0000) 9 O 3.198542 0.004048 22.719483 ( 0.0000, 0.0000, 0.0000) 10 O 1.248435 1.563612 21.400027 ( 0.0000, 0.0000, 0.0000) 11 O 5.145330 1.563585 21.396482 ( 0.0000, 0.0000, 0.0000) 12 O -0.001824 -0.005793 25.899441 ( 0.0000, 0.0000, 0.0000) 13 O 4.413929 1.537273 24.664807 ( 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 3.196973 3.110206 20.174085 ( 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 -0.002181 3.097759 23.350989 ( 0.0000, 0.0000, 0.0000) 23 O 3.198357 3.106597 22.726007 ( 0.0000, 0.0000, 0.0000) 24 O 1.242170 4.660961 21.408353 ( 0.0000, 0.0000, 0.0000) 25 O 5.152862 4.660857 21.406907 ( 0.0000, 0.0000, 0.0000) 26 O -0.001475 3.094888 25.655340 ( 0.0000, 0.0000, 0.0000) 27 O 4.418818 4.670913 24.646776 ( 0.0000, 0.0000, 0.0000) 28 O 1.970249 4.671543 24.635016 ( 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 3.196790 6.217106 20.183878 ( 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 -0.005644 6.160085 23.356068 ( 0.0000, 0.0000, 0.0000) 38 O 3.198015 6.212122 22.721366 ( 0.0000, 0.0000, 0.0000) 39 O 1.243809 7.772110 21.423735 ( 0.0000, 0.0000, 0.0000) 40 O 5.150461 7.771379 21.421341 ( 0.0000, 0.0000, 0.0000) 41 O -0.002955 6.186285 25.919117 ( 0.0000, 0.0000, 0.0000) 42 O 4.428728 7.771523 24.604959 ( 0.0000, 0.0000, 0.0000) 43 O 1.962393 7.773704 24.601644 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000831 0.007952 21.418811 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197346 1.557027 21.459095 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194572 -0.009494 24.861502 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003781 1.505688 24.647009 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000467 3.108355 21.403874 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197531 4.659167 21.458102 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193473 3.109120 24.858609 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000630 6.216985 21.427347 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197358 7.773160 21.461748 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194473 6.226688 24.838725 ( 0.0000, 0.0000, 0.0000) 69 O 3.183381 6.226593 26.531864 ( 0.0000, 0.0000, 0.0000) 70 O 3.191843 3.117760 26.557747 ( 0.0000, 0.0000, 0.0000) 71 O 3.194359 -0.044607 26.553158 ( 0.0000, 0.0000, 0.0000) 72 O 1.973561 1.534030 24.656130 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001874 7.736930 24.973585 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003752 4.681050 24.635885 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:36:32 -3.26 +inf -537.024389 3 1 iter: 2 11:37:29 -3.83 -3.32 -537.176019 3 1 iter: 3 11:38:28 -4.15 -2.59 -537.035790 3 1 iter: 4 11:39:29 -4.65 -3.00 -537.023579 3 1 iter: 5 11:40:26 -5.54 -3.61 -537.026891 3 1 iter: 6 11:41:23 -5.68 -3.72 -537.026599 2 1 iter: 7 11:42:20 -5.77 -3.98 -537.026254 2 1 iter: 8 11:43:17 -5.94 -3.94 -537.028895 2 1 iter: 9 11:44:14 -6.44 -3.89 -537.028266 2 1 iter: 10 11:45:11 -6.38 -4.02 -537.026819 2 1 iter: 11 11:46:08 -6.12 -4.04 -537.027478 2 1 iter: 12 11:47:04 -6.45 -4.35 -537.027570 2 1 iter: 13 11:48:01 -6.99 -4.39 -537.027083 2 1 iter: 14 11:48:58 -7.73 -4.61 -537.027299 2 1 Converged after 14 iterations. Dipole moment: (-58.394490, -50.115497, -0.399699) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +405.986485 Potential: -574.882192 External: +0.000000 XC: -391.628159 Entropy (-ST): -1.702016 Local: +24.347575 -------------------------- Free energy: -537.878307 Extrapolated: -537.027299 Dipole-layer corrected work functions: 5.685875, 6.898527 eV Fermi level: -6.29220 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.37806 0.46824 0 342 -6.36970 0.45640 0 343 -6.25499 0.27203 0 344 -6.22766 0.22935 1 341 -6.37680 0.46648 1 342 -6.30114 0.34823 1 343 -6.28496 0.32127 1 344 -6.25132 0.26613 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 0.01692 -0.36332 1 O 0.00009 0.00134 0.49593 2 O -0.45842 0.00106 -0.65778 3 O 0.45829 0.00108 -0.65761 4 O -0.00033 -0.00238 -0.01881 5 O 0.00217 0.01928 0.31659 6 O -0.02493 -0.00393 -0.02781 7 O 0.02457 -0.00422 -0.02847 8 O -0.00972 -0.04299 0.00718 9 O -0.00248 0.00729 0.00859 10 O -0.00655 -0.00811 0.00927 11 O 0.00584 -0.00599 0.01377 12 O -0.00733 0.00260 0.01280 13 O 0.00177 -0.00883 0.01316 14 O 0.00004 0.00146 -0.30500 15 O 0.00017 0.00074 0.51303 16 O -0.45874 -0.00102 -0.65762 17 O 0.45875 -0.00096 -0.65756 18 O -0.00394 0.00673 0.00537 19 O 0.00180 0.01661 0.10319 20 O -0.02519 0.00483 -0.03169 21 O 0.02489 0.00489 -0.03370 22 O -0.00422 0.01404 -0.02881 23 O -0.00417 -0.00141 0.00226 24 O -0.01262 0.00038 0.03301 25 O 0.00681 -0.00150 0.02955 26 O -0.00073 0.01938 0.00891 27 O -0.01451 0.00746 0.01012 28 O 0.01225 0.00940 0.03483 29 O -0.00005 -0.01630 -0.36548 30 O 0.00059 -0.00153 0.49091 31 O -0.45325 -0.00004 -0.66201 32 O 0.45327 -0.00011 -0.66202 33 O 0.00188 0.00416 0.00057 34 O 0.00275 -0.01604 0.36136 35 O -0.02954 -0.00015 -0.03127 36 O 0.02921 0.00004 -0.03244 37 O 0.00320 -0.01200 -0.03045 38 O 0.00029 0.00142 -0.01839 39 O 0.00800 0.00601 0.00699 40 O -0.00594 0.00847 0.00948 41 O -0.00508 0.02564 -0.00989 42 O 0.00059 -0.02575 -0.02135 43 O -0.00415 -0.02918 -0.01138 44 O -0.00012 -0.00372 1.40089 45 O -0.00006 0.00089 1.41244 46 O 0.00012 0.00335 1.40002 47 Ru 0.00009 -0.00011 1.64807 48 Ru 0.00022 -0.01272 -2.37023 49 Ru -0.00055 -0.00105 0.43269 50 Ru -0.00062 -0.04776 -0.39050 51 Ru -0.00214 0.00207 0.03270 52 Ru -0.00046 -0.00625 -0.01000 53 Ru 0.00274 -0.00729 -0.00239 54 Ru -0.00003 -0.02462 0.01216 55 Ru 0.00015 -0.00023 1.62711 56 Ru -0.00025 0.01153 -2.36739 57 Ru -0.00047 -0.00010 0.37096 58 Ru -0.00055 0.06206 -0.36612 59 Ru 0.00120 0.00404 0.07128 60 Ru -0.00293 0.00223 -0.00265 61 Ru 0.00418 0.01008 0.00217 62 Ru 0.00006 0.00004 1.65093 63 Ru -0.00027 0.00054 -2.35521 64 Ru -0.00187 -0.00161 0.43146 65 Ru -0.00038 -0.01939 -0.34851 66 Ru -0.00105 0.00917 -0.02825 67 Ru 0.00161 0.01085 -0.00413 68 Ru 0.00593 -0.00688 0.00100 69 O -0.00114 0.05636 -0.00588 70 O -0.00820 0.00237 0.00263 71 O -0.00593 -0.00781 -0.01428 72 O 0.00637 -0.01678 0.04422 73 Ti -0.00012 0.01130 -0.04639 74 Ru 0.00915 0.01620 0.07240 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196846 0.000408 20.184989 ( 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 -0.004203 0.077605 23.337770 ( 0.0000, 0.0000, 0.0000) 9 O 3.198258 0.003981 22.720571 ( 0.0000, 0.0000, 0.0000) 10 O 1.248500 1.563014 21.400851 ( 0.0000, 0.0000, 0.0000) 11 O 5.145056 1.563114 21.397425 ( 0.0000, 0.0000, 0.0000) 12 O -0.002163 -0.006549 25.899570 ( 0.0000, 0.0000, 0.0000) 13 O 4.414176 1.537039 24.665750 ( 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 3.196668 3.110193 20.174370 ( 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 -0.001817 3.096636 23.351373 ( 0.0000, 0.0000, 0.0000) 23 O 3.197964 3.106703 22.727959 ( 0.0000, 0.0000, 0.0000) 24 O 1.241084 4.661428 21.407080 ( 0.0000, 0.0000, 0.0000) 25 O 5.153686 4.660969 21.405835 ( 0.0000, 0.0000, 0.0000) 26 O -0.001382 3.098591 25.656174 ( 0.0000, 0.0000, 0.0000) 27 O 4.418369 4.671201 24.646315 ( 0.0000, 0.0000, 0.0000) 28 O 1.970950 4.672457 24.635337 ( 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 3.196829 6.217535 20.184103 ( 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 -0.005514 6.158747 23.354455 ( 0.0000, 0.0000, 0.0000) 38 O 3.198083 6.213095 22.720805 ( 0.0000, 0.0000, 0.0000) 39 O 1.243882 7.773211 21.423163 ( 0.0000, 0.0000, 0.0000) 40 O 5.150353 7.772660 21.420822 ( 0.0000, 0.0000, 0.0000) 41 O -0.003312 6.187340 25.918209 ( 0.0000, 0.0000, 0.0000) 42 O 4.428562 7.770171 24.604952 ( 0.0000, 0.0000, 0.0000) 43 O 1.962843 7.772281 24.602340 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000863 0.008251 21.420017 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197182 1.557659 21.460330 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194875 -0.010344 24.860781 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003471 1.506088 24.648790 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000442 3.107954 21.404252 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197392 4.659342 21.458397 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193555 3.108836 24.859443 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000732 6.217979 21.426972 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197293 7.773555 21.461927 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194745 6.225844 24.841433 ( 0.0000, 0.0000, 0.0000) 69 O 3.184058 6.232874 26.534031 ( 0.0000, 0.0000, 0.0000) 70 O 3.191209 3.116824 26.558396 ( 0.0000, 0.0000, 0.0000) 71 O 3.194352 -0.050024 26.552050 ( 0.0000, 0.0000, 0.0000) 72 O 1.973644 1.533199 24.659859 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001755 7.736305 24.972571 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003618 4.682275 24.636500 ( 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 11:51:07 -3.37 +inf -537.025314 3 1 iter: 2 11:52:04 -3.55 -3.17 -537.642571 3 1 iter: 3 11:53:01 -3.77 -2.24 -537.033446 3 1 iter: 4 11:53:58 -4.47 -3.36 -537.025840 3 1 iter: 5 11:54:55 -5.29 -3.65 -537.029388 3 1 iter: 6 11:55:52 -5.45 -3.91 -537.025615 3 1 iter: 7 11:56:49 -5.89 -3.78 -537.027293 2 1 iter: 8 11:57:46 -5.88 -3.87 -537.031318 2 1 iter: 9 11:58:43 -6.25 -3.70 -537.028743 2 1 iter: 10 11:59:39 -6.35 -4.06 -537.028738 2 1 iter: 11 12:00:36 -6.48 -4.23 -537.028549 2 1 iter: 12 12:01:34 -6.53 -4.03 -537.029726 2 1 iter: 13 12:02:31 -6.57 -4.07 -537.028551 2 1 iter: 14 12:03:27 -6.82 -4.35 -537.027948 2 1 iter: 15 12:04:24 -7.24 -4.54 -537.028543 2 1 iter: 16 12:05:21 -7.38 -4.36 -537.028032 2 1 iter: 17 12:06:18 -7.68 -4.82 -537.027889 2 1 Converged after 17 iterations. Dipole moment: (-58.425736, -49.379059, -0.398864) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +405.860871 Potential: -574.777047 External: +0.000000 XC: -391.606530 Entropy (-ST): -1.702680 Local: +24.346158 -------------------------- Free energy: -537.879229 Extrapolated: -537.027889 Dipole-layer corrected work functions: 5.685969, 6.896089 eV Fermi level: -6.29103 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.37698 0.46837 0 342 -6.36851 0.45637 0 343 -6.25374 0.27190 0 344 -6.22662 0.22955 1 341 -6.37561 0.46645 1 342 -6.29974 0.34784 1 343 -6.28412 0.32183 1 344 -6.24974 0.26547 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 0.01717 -0.36446 1 O 0.00017 0.00114 0.49660 2 O -0.45851 0.00105 -0.65793 3 O 0.45843 0.00108 -0.65774 4 O 0.00100 -0.00876 -0.03349 5 O 0.00193 0.02246 0.32489 6 O -0.02517 -0.00398 -0.02844 7 O 0.02467 -0.00437 -0.02954 8 O -0.00783 -0.01356 -0.00280 9 O -0.00185 0.00803 0.00146 10 O -0.00968 -0.00219 0.01115 11 O 0.00961 -0.00095 0.01595 12 O -0.00676 -0.00051 0.01541 13 O 0.00200 -0.00921 0.01070 14 O 0.00001 0.00211 -0.30660 15 O 0.00035 0.00068 0.51357 16 O -0.45882 -0.00107 -0.65783 17 O 0.45883 -0.00103 -0.65774 18 O -0.00425 0.00757 0.00297 19 O 0.00175 0.01368 0.10904 20 O -0.02560 0.00493 -0.03083 21 O 0.02520 0.00525 -0.03300 22 O -0.00518 0.02209 -0.01963 23 O -0.00361 -0.00084 -0.00936 24 O 0.00046 -0.00129 0.03717 25 O -0.00514 -0.00068 0.03366 26 O -0.00141 -0.02066 -0.00233 27 O -0.01044 0.01071 0.02114 28 O 0.00529 0.00680 0.04092 29 O -0.00004 -0.01608 -0.36538 30 O 0.00055 -0.00114 0.49119 31 O -0.45333 0.00007 -0.66210 32 O 0.45335 0.00001 -0.66209 33 O 0.00197 0.00025 0.00238 34 O 0.00230 -0.01153 0.35661 35 O -0.03012 0.00075 -0.03086 36 O 0.02978 0.00079 -0.03209 37 O 0.00379 -0.00619 -0.01337 38 O -0.00070 -0.00735 -0.02113 39 O 0.00888 0.00368 0.01024 40 O -0.00768 0.00552 0.01396 41 O -0.00685 0.00084 0.00645 42 O 0.01224 -0.02710 -0.02585 43 O -0.01511 -0.03001 -0.02170 44 O -0.00009 -0.00358 1.40037 45 O -0.00004 0.00042 1.41231 46 O 0.00015 0.00334 1.39939 47 Ru 0.00009 -0.00000 1.64868 48 Ru 0.00006 -0.01287 -2.37045 49 Ru -0.00085 0.00277 0.43654 50 Ru -0.00036 -0.05057 -0.38797 51 Ru -0.00170 -0.00521 0.02392 52 Ru -0.00083 -0.00962 -0.02169 53 Ru -0.00114 -0.01942 -0.01590 54 Ru 0.00030 -0.02206 -0.00304 55 Ru 0.00013 -0.00014 1.62733 56 Ru -0.00031 0.01211 -2.36763 57 Ru -0.00114 -0.00133 0.37461 58 Ru -0.00028 0.06178 -0.36386 59 Ru -0.00102 0.01249 0.05239 60 Ru -0.00368 0.00461 -0.00704 61 Ru 0.00486 0.00293 -0.01301 62 Ru 0.00004 0.00000 1.65074 63 Ru -0.00030 0.00013 -2.35455 64 Ru -0.00183 -0.00247 0.43249 65 Ru -0.00026 -0.01724 -0.34762 66 Ru -0.00077 -0.00619 -0.04465 67 Ru 0.00088 0.01009 -0.00600 68 Ru 0.00409 0.00682 -0.01994 69 O 0.00325 0.05140 0.00876 70 O -0.00669 0.00707 0.01400 71 O -0.00549 -0.00516 0.00492 72 O 0.00740 -0.01148 0.02637 73 Ti -0.00155 0.06243 -0.05270 74 Ru 0.00736 0.00140 0.04216 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196784 0.000793 20.184899 ( 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 -0.004181 0.074227 23.339036 ( 0.0000, 0.0000, 0.0000) 9 O 3.198055 0.004115 22.721237 ( 0.0000, 0.0000, 0.0000) 10 O 1.248354 1.562571 21.401499 ( 0.0000, 0.0000, 0.0000) 11 O 5.145081 1.562775 21.398243 ( 0.0000, 0.0000, 0.0000) 12 O -0.002498 -0.007033 25.899894 ( 0.0000, 0.0000, 0.0000) 13 O 4.414359 1.536711 24.666499 ( 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 3.196406 3.110347 20.174588 ( 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 -0.001703 3.096491 23.351423 ( 0.0000, 0.0000, 0.0000) 23 O 3.197669 3.106714 22.728913 ( 0.0000, 0.0000, 0.0000) 24 O 1.240400 4.661694 21.407117 ( 0.0000, 0.0000, 0.0000) 25 O 5.154117 4.661033 21.405934 ( 0.0000, 0.0000, 0.0000) 26 O -0.001348 3.100413 25.656585 ( 0.0000, 0.0000, 0.0000) 27 O 4.417912 4.671542 24.646439 ( 0.0000, 0.0000, 0.0000) 28 O 1.971487 4.673093 24.636354 ( 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 3.196892 6.217794 20.184283 ( 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 -0.005349 6.157772 23.353207 ( 0.0000, 0.0000, 0.0000) 38 O 3.198110 6.213543 22.720065 ( 0.0000, 0.0000, 0.0000) 39 O 1.244077 7.773925 21.423034 ( 0.0000, 0.0000, 0.0000) 40 O 5.150162 7.773518 21.420800 ( 0.0000, 0.0000, 0.0000) 41 O -0.003660 6.188315 25.917601 ( 0.0000, 0.0000, 0.0000) 42 O 4.428594 7.768865 24.604442 ( 0.0000, 0.0000, 0.0000) 43 O 1.962913 7.770871 24.602339 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000909 0.008290 21.421155 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197064 1.557811 21.460638 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195032 -0.011265 24.860049 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003269 1.505999 24.649907 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000445 3.107936 21.405519 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197239 4.659557 21.458400 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193690 3.108693 24.859740 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000802 6.218526 21.426072 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197271 7.774005 21.461906 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194982 6.225509 24.842675 ( 0.0000, 0.0000, 0.0000) 69 O 3.184567 6.237585 26.535384 ( 0.0000, 0.0000, 0.0000) 70 O 3.190693 3.116420 26.558958 ( 0.0000, 0.0000, 0.0000) 71 O 3.194245 -0.053378 26.551460 ( 0.0000, 0.0000, 0.0000) 72 O 1.973837 1.532464 24.662557 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001707 7.736645 24.971025 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003407 4.683249 24.637856 ( 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 12:08:27 -3.66 +inf -537.045767 3 1 iter: 2 12:09:24 -3.70 -3.24 -537.402519 3 1 iter: 3 12:10:21 -3.91 -2.23 -537.029112 3 1 iter: 4 12:11:18 -4.60 -3.55 -537.030970 3 1 iter: 5 12:12:15 -5.20 -3.68 -537.029429 3 1 iter: 6 12:13:12 -5.98 -3.98 -537.026908 2 1 iter: 7 12:14:09 -6.04 -3.85 -537.027262 2 1 iter: 8 12:15:06 -6.33 -4.12 -537.028735 2 1 iter: 9 12:16:02 -6.33 -4.27 -537.029872 2 1 iter: 10 12:16:59 -6.76 -4.10 -537.029143 2 1 iter: 11 12:17:56 -6.69 -4.21 -537.027793 2 1 iter: 12 12:18:53 -6.58 -3.94 -537.028767 2 1 iter: 13 12:19:50 -7.04 -4.74 -537.028989 2 1 iter: 14 12:20:47 -7.37 -4.69 -537.028598 2 1 iter: 15 12:21:44 -7.68 -4.75 -537.029045 2 1 Converged after 15 iterations. Dipole moment: (-58.420477, -48.867727, -0.399397) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +405.696811 Potential: -574.645288 External: +0.000000 XC: -391.577804 Entropy (-ST): -1.701910 Local: +24.348191 -------------------------- Free energy: -537.880000 Extrapolated: -537.029045 Dipole-layer corrected work functions: 5.685846, 6.897581 eV Fermi level: -6.29171 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.37741 0.46801 0 342 -6.36938 0.45664 0 343 -6.25441 0.27188 0 344 -6.22758 0.22996 1 341 -6.37652 0.46678 1 342 -6.30050 0.34797 1 343 -6.28477 0.32176 1 344 -6.25009 0.26494 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.01744 -0.36416 1 O 0.00021 0.00115 0.49692 2 O -0.45821 0.00107 -0.65795 3 O 0.45816 0.00112 -0.65775 4 O 0.00143 -0.00883 -0.03072 5 O 0.00169 0.02393 0.33279 6 O -0.02479 -0.00349 -0.02785 7 O 0.02420 -0.00407 -0.02939 8 O -0.00518 0.00848 -0.00041 9 O -0.00161 0.00601 -0.00001 10 O -0.01177 0.00174 0.01581 11 O 0.01136 0.00259 0.02013 12 O -0.00647 -0.00313 0.01427 13 O 0.00257 -0.01101 0.00646 14 O -0.00004 0.00261 -0.30663 15 O 0.00049 0.00075 0.51350 16 O -0.45852 -0.00111 -0.65790 17 O 0.45853 -0.00108 -0.65780 18 O -0.00434 0.00559 0.00296 19 O 0.00168 0.01278 0.12150 20 O -0.02544 0.00492 -0.02932 21 O 0.02499 0.00552 -0.03167 22 O -0.00290 0.02031 0.00198 23 O -0.00344 -0.00123 -0.01538 24 O 0.01303 -0.00203 0.03254 25 O -0.01525 -0.00047 0.03033 26 O -0.00185 -0.03883 -0.00339 27 O -0.00403 0.01140 0.02881 28 O -0.00162 0.00516 0.03717 29 O -0.00002 -0.01601 -0.36464 30 O 0.00050 -0.00119 0.49136 31 O -0.45300 0.00011 -0.66218 32 O 0.45302 0.00006 -0.66216 33 O 0.00175 -0.00125 0.00446 34 O 0.00189 -0.00840 0.35344 35 O -0.02980 0.00080 -0.02981 36 O 0.02948 0.00074 -0.03109 37 O 0.00495 -0.00655 0.00091 38 O -0.00138 -0.00842 -0.01999 39 O 0.00679 0.00231 0.01011 40 O -0.00736 0.00333 0.01398 41 O -0.00829 -0.00765 0.01010 42 O 0.01563 -0.02101 -0.02727 43 O -0.01574 -0.02352 -0.02775 44 O -0.00007 -0.00338 1.40104 45 O -0.00002 0.00025 1.41307 46 O 0.00018 0.00311 1.39995 47 Ru 0.00009 0.00024 1.64824 48 Ru -0.00005 -0.01286 -2.36968 49 Ru -0.00099 0.00426 0.43560 50 Ru -0.00017 -0.05096 -0.38187 51 Ru -0.00111 -0.00705 0.01002 52 Ru -0.00095 -0.00810 -0.02086 53 Ru -0.00214 -0.02083 0.00387 54 Ru -0.00014 -0.01286 -0.01172 55 Ru 0.00012 -0.00020 1.62670 56 Ru -0.00036 0.01230 -2.36634 57 Ru -0.00166 -0.00199 0.37779 58 Ru -0.00013 0.05760 -0.36075 59 Ru -0.00291 0.01173 0.02766 60 Ru -0.00337 0.00134 -0.00245 61 Ru 0.00462 -0.00446 0.00432 62 Ru 0.00003 -0.00008 1.64990 63 Ru -0.00031 -0.00005 -2.35332 64 Ru -0.00166 -0.00232 0.43411 65 Ru -0.00018 -0.01342 -0.34541 66 Ru -0.00081 -0.01535 -0.03416 67 Ru 0.00019 0.00691 -0.00324 68 Ru 0.00031 0.00528 0.00002 69 O 0.01644 0.04678 -0.00282 70 O -0.00507 0.00871 0.00334 71 O -0.00370 -0.00771 -0.00396 72 O 0.00427 -0.00829 0.00983 73 Ti -0.00276 0.08079 -0.04162 74 Ru 0.00285 -0.00938 0.01356 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196721 0.001223 20.184125 ( 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 -0.004276 0.069435 23.341000 ( 0.0000, 0.0000, 0.0000) 9 O 3.197698 0.004434 22.722279 ( 0.0000, 0.0000, 0.0000) 10 O 1.247798 1.562005 21.403037 ( 0.0000, 0.0000, 0.0000) 11 O 5.145429 1.562397 21.400149 ( 0.0000, 0.0000, 0.0000) 12 O -0.003181 -0.007756 25.901366 ( 0.0000, 0.0000, 0.0000) 13 O 4.414670 1.535850 24.667801 ( 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 3.195892 3.110680 20.175008 ( 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 -0.001562 3.096893 23.351444 ( 0.0000, 0.0000, 0.0000) 23 O 3.197126 3.106760 22.730054 ( 0.0000, 0.0000, 0.0000) 24 O 1.239728 4.662000 21.407915 ( 0.0000, 0.0000, 0.0000) 25 O 5.154353 4.661061 21.406782 ( 0.0000, 0.0000, 0.0000) 26 O -0.001353 3.102190 25.656585 ( 0.0000, 0.0000, 0.0000) 27 O 4.417089 4.672394 24.647465 ( 0.0000, 0.0000, 0.0000) 28 O 1.972306 4.674245 24.638858 ( 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 3.197027 6.218169 20.184676 ( 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 -0.004979 6.155914 23.350845 ( 0.0000, 0.0000, 0.0000) 38 O 3.198116 6.214017 22.718447 ( 0.0000, 0.0000, 0.0000) 39 O 1.244512 7.775086 21.423073 ( 0.0000, 0.0000, 0.0000) 40 O 5.149702 7.774918 21.421088 ( 0.0000, 0.0000, 0.0000) 41 O -0.004399 6.189513 25.916329 ( 0.0000, 0.0000, 0.0000) 42 O 4.429010 7.766357 24.602951 ( 0.0000, 0.0000, 0.0000) 43 O 1.962676 7.768146 24.601609 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001007 0.008195 21.423162 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196856 1.557867 21.460689 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195231 -0.013125 24.859292 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002963 1.505523 24.651327 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000521 3.108176 21.408088 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196922 4.659905 21.458421 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194006 3.108399 24.860608 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000934 6.219049 21.423869 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197234 7.774836 21.461854 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195333 6.225079 24.845016 ( 0.0000, 0.0000, 0.0000) 69 O 3.185845 6.246053 26.537307 ( 0.0000, 0.0000, 0.0000) 70 O 3.189782 3.116001 26.559742 ( 0.0000, 0.0000, 0.0000) 71 O 3.194000 -0.058848 26.550295 ( 0.0000, 0.0000, 0.0000) 72 O 1.974243 1.531067 24.666911 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001701 7.738790 24.968305 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.003034 4.684699 24.639950 ( 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 12:23:53 -3.16 +inf -537.076114 3 1 iter: 2 12:24:50 -2.49 -2.61 -546.197508 3 1 iter: 3 12:25:47 -2.67 -1.63 -537.113774 3 1 iter: 4 12:26:44 -3.41 -2.87 -537.062530 3 1 iter: 5 12:27:41 -3.90 -3.03 -537.044624 3 1 iter: 6 12:28:38 -4.24 -3.44 -537.030668 3 1 iter: 7 12:29:35 -4.79 -3.73 -537.029108 2 1 iter: 8 12:30:32 -5.45 -3.76 -537.035640 3 1 iter: 9 12:31:29 -5.43 -3.56 -537.027998 2 1 iter: 10 12:32:27 -5.85 -3.75 -537.030028 2 1 iter: 11 12:33:24 -5.98 -4.09 -537.031116 2 1 iter: 12 12:34:20 -6.23 -4.07 -537.029697 2 1 iter: 13 12:35:18 -6.36 -4.06 -537.029232 2 1 iter: 14 12:36:15 -6.65 -4.18 -537.029773 2 1 iter: 15 12:37:12 -6.94 -4.58 -537.029948 2 1 iter: 16 12:38:08 -7.25 -4.67 -537.030236 2 1 iter: 17 12:39:05 -7.52 -4.47 -537.029661 2 1 Converged after 17 iterations. Dipole moment: (-58.380314, -48.019868, -0.398519) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +405.591105 Potential: -574.565996 External: +0.000000 XC: -391.554549 Entropy (-ST): -1.702662 Local: +24.351110 -------------------------- Free energy: -537.880992 Extrapolated: -537.029661 Dipole-layer corrected work functions: 5.685922, 6.894994 eV Fermi level: -6.29046 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.37625 0.46815 0 342 -6.36792 0.45634 0 343 -6.25298 0.27159 0 344 -6.22625 0.22985 1 341 -6.37515 0.46662 1 342 -6.29905 0.34764 1 343 -6.28390 0.32240 1 344 -6.24847 0.26436 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.01768 -0.36500 1 O 0.00025 0.00104 0.49606 2 O -0.45908 0.00099 -0.65754 3 O 0.45908 0.00106 -0.65733 4 O 0.00149 -0.00475 -0.02181 5 O 0.00126 0.02644 0.34324 6 O -0.02479 -0.00236 -0.02852 7 O 0.02404 -0.00335 -0.03086 8 O 0.00523 0.03065 0.01065 9 O -0.00148 0.00160 -0.00052 10 O -0.01503 0.00411 0.02002 11 O 0.01284 0.00566 0.02272 12 O -0.00662 -0.01061 0.00904 13 O 0.00245 -0.01405 0.00271 14 O -0.00011 0.00292 -0.30708 15 O 0.00079 0.00114 0.51235 16 O -0.45935 -0.00103 -0.65752 17 O 0.45937 -0.00103 -0.65740 18 O -0.00435 0.00077 -0.00108 19 O 0.00140 0.01211 0.13851 20 O -0.02621 0.00492 -0.02852 21 O 0.02567 0.00607 -0.03124 22 O 0.00124 0.01333 0.02886 23 O -0.00322 -0.00132 -0.01799 24 O 0.02760 -0.00399 0.01593 25 O -0.02672 -0.00175 0.01703 26 O -0.00157 -0.05047 0.00559 27 O 0.00408 0.00641 0.04322 28 O -0.01107 0.00035 0.03094 29 O 0.00000 -0.01525 -0.36523 30 O 0.00037 -0.00139 0.49108 31 O -0.45379 0.00015 -0.66181 32 O 0.45381 0.00011 -0.66179 33 O 0.00117 -0.00315 0.00326 34 O 0.00110 -0.00437 0.34489 35 O -0.03013 0.00045 -0.03029 36 O 0.02983 0.00026 -0.03158 37 O 0.00844 -0.00975 0.01526 38 O -0.00251 -0.00628 -0.01618 39 O -0.00058 -0.00018 0.00431 40 O -0.00324 -0.00009 0.00798 41 O -0.00983 -0.00382 -0.00008 42 O 0.01590 -0.00680 -0.02302 43 O -0.01099 -0.01251 -0.02949 44 O -0.00003 -0.00324 1.40031 45 O 0.00001 0.00019 1.41233 46 O 0.00021 0.00277 1.39896 47 Ru 0.00007 0.00033 1.64973 48 Ru -0.00026 -0.01306 -2.37058 49 Ru -0.00110 0.00531 0.43011 50 Ru 0.00021 -0.05018 -0.37557 51 Ru -0.00055 -0.00708 -0.02010 52 Ru -0.00106 -0.00336 -0.01650 53 Ru -0.00197 -0.01130 -0.02060 54 Ru -0.00139 0.01356 -0.03094 55 Ru 0.00010 -0.00025 1.62776 56 Ru -0.00045 0.01289 -2.36598 57 Ru -0.00264 -0.00226 0.38026 58 Ru 0.00017 0.04819 -0.36188 59 Ru -0.00492 0.00881 -0.01535 60 Ru -0.00161 -0.00525 0.00328 61 Ru 0.00250 -0.01639 -0.01098 62 Ru 0.00001 0.00002 1.65080 63 Ru -0.00032 -0.00042 -2.35386 64 Ru -0.00122 -0.00189 0.43504 65 Ru -0.00003 -0.00577 -0.34749 66 Ru -0.00074 -0.02296 -0.00056 67 Ru -0.00090 -0.00090 -0.00466 68 Ru -0.00615 -0.00811 -0.01966 69 O 0.03566 0.03526 0.01230 70 O -0.00193 0.00998 0.01628 71 O 0.00264 -0.00998 0.01265 72 O -0.00463 -0.00530 -0.00973 73 Ti -0.00332 0.07142 -0.01658 74 Ru -0.00549 -0.01347 -0.03619 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196714 0.001365 20.183108 ( 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 -0.004298 0.067206 23.342327 ( 0.0000, 0.0000, 0.0000) 9 O 3.197445 0.004689 22.722903 ( 0.0000, 0.0000, 0.0000) 10 O 1.247089 1.561783 21.404499 ( 0.0000, 0.0000, 0.0000) 11 O 5.145967 1.562330 21.401911 ( 0.0000, 0.0000, 0.0000) 12 O -0.003758 -0.008316 25.903150 ( 0.0000, 0.0000, 0.0000) 13 O 4.414871 1.534940 24.668691 ( 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 3.195479 3.110918 20.175253 ( 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 -0.001470 3.097770 23.351729 ( 0.0000, 0.0000, 0.0000) 23 O 3.196724 3.106820 22.730387 ( 0.0000, 0.0000, 0.0000) 24 O 1.239840 4.662027 21.408922 ( 0.0000, 0.0000, 0.0000) 25 O 5.153963 4.660967 21.407815 ( 0.0000, 0.0000, 0.0000) 26 O -0.001403 3.102178 25.656055 ( 0.0000, 0.0000, 0.0000) 27 O 4.416554 4.673135 24.649173 ( 0.0000, 0.0000, 0.0000) 28 O 1.972674 4.675031 24.641299 ( 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 3.197138 6.218342 20.184963 ( 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 -0.004586 6.154371 23.349122 ( 0.0000, 0.0000, 0.0000) 38 O 3.198067 6.214110 22.717061 ( 0.0000, 0.0000, 0.0000) 39 O 1.244797 7.775789 21.423240 ( 0.0000, 0.0000, 0.0000) 40 O 5.149333 7.775772 21.421486 ( 0.0000, 0.0000, 0.0000) 41 O -0.005051 6.190100 25.915051 ( 0.0000, 0.0000, 0.0000) 42 O 4.429597 7.764576 24.601440 ( 0.0000, 0.0000, 0.0000) 43 O 1.962268 7.766103 24.600462 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001092 0.008007 21.424186 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196708 1.557772 21.460323 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195318 -0.014451 24.858375 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002816 1.505209 24.651565 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000652 3.108564 21.409771 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196684 4.660038 21.458476 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194262 3.108024 24.860885 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001032 6.218993 21.422246 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197201 7.775355 21.461712 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195451 6.224701 24.846007 ( 0.0000, 0.0000, 0.0000) 69 O 3.187263 6.252013 26.538734 ( 0.0000, 0.0000, 0.0000) 70 O 3.189175 3.115996 26.560567 ( 0.0000, 0.0000, 0.0000) 71 O 3.193876 -0.062274 26.549869 ( 0.0000, 0.0000, 0.0000) 72 O 1.974459 1.529985 24.669481 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001761 7.741341 24.966693 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.002862 4.685529 24.640391 ( 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 12:41:14 -3.51 +inf -537.040968 3 1 iter: 2 12:42:11 -4.12 -3.41 -537.019404 3 1 iter: 3 12:43:08 -4.47 -3.05 -537.066341 3 1 iter: 4 12:44:05 -4.82 -2.92 -537.029345 2 1 iter: 5 12:45:02 -5.66 -3.44 -537.029534 2 1 iter: 6 12:46:00 -6.00 -3.88 -537.030906 2 1 iter: 7 12:46:57 -6.04 -4.05 -537.029506 2 1 iter: 8 12:47:54 -6.19 -4.00 -537.031327 2 1 iter: 9 12:48:50 -6.45 -4.15 -537.030788 2 1 iter: 10 12:49:48 -6.49 -4.19 -537.030837 2 1 iter: 11 12:50:45 -6.69 -4.13 -537.030255 2 1 iter: 12 12:51:42 -7.06 -4.54 -537.030473 2 1 iter: 13 12:52:39 -7.38 -4.65 -537.030616 2 1 iter: 14 12:53:35 -7.85 -4.82 -537.030395 2 1 Converged after 14 iterations. Dipole moment: (-58.332990, -47.488420, -0.399454) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +405.390992 Potential: -574.408363 External: +0.000000 XC: -391.519174 Entropy (-ST): -1.702252 Local: +24.357276 -------------------------- Free energy: -537.881521 Extrapolated: -537.030395 Dipole-layer corrected work functions: 5.686370, 6.898278 eV Fermi level: -6.29232 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.37807 0.46809 0 342 -6.36947 0.45589 0 343 -6.25458 0.27116 0 344 -6.22802 0.22971 1 341 -6.37678 0.46628 1 342 -6.30070 0.34728 1 343 -6.28600 0.32280 1 344 -6.25008 0.26396 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.01779 -0.36530 1 O 0.00026 0.00070 0.49649 2 O -0.45880 0.00091 -0.65830 3 O 0.45884 0.00101 -0.65809 4 O 0.00117 -0.00101 -0.00438 5 O 0.00071 0.02863 0.35246 6 O -0.02417 -0.00122 -0.02883 7 O 0.02336 -0.00266 -0.03189 8 O 0.00964 0.05481 0.00869 9 O -0.00034 -0.00198 -0.00508 10 O -0.01307 0.00424 0.01591 11 O 0.00849 0.00632 0.01505 12 O -0.00401 -0.00072 -0.00555 13 O 0.00148 -0.01012 -0.00448 14 O -0.00017 0.00274 -0.30729 15 O 0.00104 0.00174 0.51210 16 O -0.45903 -0.00080 -0.65824 17 O 0.45906 -0.00083 -0.65810 18 O -0.00253 -0.00475 -0.00561 19 O 0.00079 0.01283 0.15626 20 O -0.02612 0.00500 -0.02768 21 O 0.02555 0.00671 -0.03078 22 O 0.00252 0.00417 0.04266 23 O -0.00056 -0.00140 -0.01454 24 O 0.03057 -0.00681 -0.00222 25 O -0.02951 -0.00348 0.00214 26 O -0.00125 -0.04277 0.01639 27 O 0.01250 -0.01058 0.04719 28 O -0.01802 -0.01023 0.02104 29 O 0.00002 -0.01457 -0.36559 30 O 0.00024 -0.00165 0.49151 31 O -0.45341 0.00003 -0.66257 32 O 0.45343 -0.00000 -0.66252 33 O 0.00030 -0.00413 0.00052 34 O 0.00039 -0.00406 0.33770 35 O -0.02949 -0.00040 -0.03092 36 O 0.02926 -0.00068 -0.03221 37 O 0.00832 -0.00163 0.02489 38 O -0.00276 -0.00260 0.00123 39 O -0.00819 -0.00644 -0.00117 40 O 0.00309 -0.00824 0.00124 41 O -0.00749 0.00821 -0.01218 42 O 0.00426 0.01568 -0.01365 43 O -0.00123 0.00947 -0.02287 44 O -0.00000 -0.00347 1.39961 45 O 0.00004 0.00059 1.41164 46 O 0.00021 0.00246 1.39793 47 Ru 0.00005 0.00017 1.64937 48 Ru -0.00040 -0.01317 -2.37323 49 Ru -0.00110 0.00526 0.42160 50 Ru 0.00040 -0.04929 -0.37075 51 Ru -0.00012 -0.00790 -0.02843 52 Ru -0.00185 -0.00129 -0.00656 53 Ru -0.00199 -0.01990 0.00042 54 Ru -0.00094 0.02329 -0.02140 55 Ru 0.00009 -0.00011 1.62706 56 Ru -0.00051 0.01345 -2.36818 57 Ru -0.00335 -0.00206 0.38060 58 Ru 0.00034 0.04195 -0.36256 59 Ru -0.00427 0.00658 -0.03580 60 Ru -0.00007 -0.00685 0.00488 61 Ru -0.00078 -0.02652 0.01499 62 Ru -0.00000 0.00012 1.65019 63 Ru -0.00029 -0.00083 -2.35683 64 Ru -0.00082 -0.00145 0.43538 65 Ru 0.00005 -0.00121 -0.34912 66 Ru -0.00054 -0.01940 0.02379 67 Ru -0.00168 -0.00346 -0.00374 68 Ru -0.00850 -0.00738 0.01354 69 O 0.02728 0.00625 -0.00302 70 O 0.00153 0.00933 -0.00495 71 O 0.00616 -0.00301 -0.01437 72 O -0.01307 0.00373 -0.02618 73 Ti -0.00305 0.04356 0.00903 74 Ru -0.01026 -0.01027 -0.02838 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti OO O Ru ORu O O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O Ou 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 3.196817 0.000706 20.181818 ( 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 -0.004553 0.069980 23.341207 ( 0.0000, 0.0000, 0.0000) 9 O 3.197530 0.004921 22.722401 ( 0.0000, 0.0000, 0.0000) 10 O 1.246571 1.561921 21.404543 ( 0.0000, 0.0000, 0.0000) 11 O 5.146504 1.562503 21.402014 ( 0.0000, 0.0000, 0.0000) 12 O -0.003867 -0.008170 25.902996 ( 0.0000, 0.0000, 0.0000) 13 O 4.414832 1.534575 24.668374 ( 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 3.195476 3.111056 20.175097 ( 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 -0.001707 3.099153 23.352575 ( 0.0000, 0.0000, 0.0000) 23 O 3.196819 3.106597 22.728857 ( 0.0000, 0.0000, 0.0000) 24 O 1.240826 4.661677 21.410655 ( 0.0000, 0.0000, 0.0000) 25 O 5.153011 4.660843 21.409463 ( 0.0000, 0.0000, 0.0000) 26 O -0.001489 3.099499 25.656197 ( 0.0000, 0.0000, 0.0000) 27 O 4.416777 4.673000 24.650868 ( 0.0000, 0.0000, 0.0000) 28 O 1.972146 4.674525 24.642683 ( 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 3.197182 6.218093 20.184892 ( 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 -0.004342 6.154590 23.350141 ( 0.0000, 0.0000, 0.0000) 38 O 3.197970 6.213523 22.716805 ( 0.0000, 0.0000, 0.0000) 39 O 1.244797 7.775210 21.423776 ( 0.0000, 0.0000, 0.0000) 40 O 5.149290 7.775131 21.422133 ( 0.0000, 0.0000, 0.0000) 41 O -0.005197 6.190885 25.915259 ( 0.0000, 0.0000, 0.0000) 42 O 4.429751 7.764956 24.600507 ( 0.0000, 0.0000, 0.0000) 43 O 1.961956 7.766279 24.599179 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001115 0.007612 21.423467 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196744 1.557159 21.459105 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195152 -0.014688 24.858418 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002995 1.505039 24.650432 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000759 3.109026 21.410492 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196678 4.659869 21.458270 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194316 3.107696 24.860524 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001004 6.218187 21.422571 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197238 7.775364 21.461370 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195235 6.224930 24.844373 ( 0.0000, 0.0000, 0.0000) 69 O 3.187747 6.250212 26.537369 ( 0.0000, 0.0000, 0.0000) 70 O 3.189321 3.116868 26.560296 ( 0.0000, 0.0000, 0.0000) 71 O 3.193874 -0.059652 26.550100 ( 0.0000, 0.0000, 0.0000) 72 O 1.974301 1.530059 24.667840 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001903 7.742791 24.966027 ( 0.0000, 0.0000, 0.0000) 74 Ru -0.002970 4.685072 24.640846 ( 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 12:55:44 -3.65 +inf -537.246141 3 1 iter: 2 12:56:41 -2.32 -2.48 -558.159776 3 1 iter: 3 12:57:38 -2.46 -1.46 -537.097880 3 1 iter: 4 12:58:35 -3.28 -2.87 -537.065986 3 1 iter: 5 12:59:32 -4.01 -2.99 -537.046339 3 1 iter: 6 13:00:29 -4.65 -3.43 -537.033908 3 1 iter: 7 13:01:26 -5.13 -3.53 -537.032945 2 1 iter: 8 13:02:23 -5.24 -3.49 -537.027261 2 1 iter: 9 13:03:20 -5.15 -3.33 -537.032606 3 1 iter: 10 13:04:17 -5.35 -4.09 -537.036734 2 1 iter: 11 13:05:14 -5.94 -3.46 -537.032337 2 1 iter: 12 13:06:10 -6.30 -4.13 -537.031030 2 1 iter: 13 13:07:07 -6.54 -4.23 -537.031643 2 1 iter: 14 13:08:04 -6.54 -4.34 -537.030857 2 1 iter: 15 13:09:01 -6.69 -4.50 -537.030682 2 1 iter: 16 13:09:58 -6.98 -4.43 -537.031208 2 1 iter: 17 13:10:55 -7.33 -4.59 -537.031130 2 1 iter: 18 13:11:52 -7.67 -4.83 -537.030980 2 1 Converged after 18 iterations. Dipole moment: (-58.278851, -47.801860, -0.400479) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +405.445471 Potential: -574.449382 External: +0.000000 XC: -391.534647 Entropy (-ST): -1.701988 Local: +24.358573 -------------------------- Free energy: -537.881974 Extrapolated: -537.030980 Dipole-layer corrected work functions: 5.685925, 6.900944 eV Fermi level: -6.29343 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.37919 0.46810 0 342 -6.37069 0.45605 0 343 -6.25558 0.27099 0 344 -6.22898 0.22948 1 341 -6.37803 0.46648 1 342 -6.30198 0.34756 1 343 -6.28701 0.32262 1 344 -6.25141 0.26431 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.01796 -0.36465 1 O 0.00022 0.00092 0.49382 2 O -0.45940 0.00083 -0.65831 3 O 0.45942 0.00093 -0.65811 4 O -0.00039 0.00512 0.00799 5 O 0.00085 0.02546 0.34502 6 O -0.02405 -0.00100 -0.02921 7 O 0.02326 -0.00241 -0.03185 8 O 0.00694 0.01100 0.00904 9 O -0.00082 -0.00362 -0.00368 10 O -0.00980 0.00210 0.01036 11 O 0.00468 0.00487 0.00980 12 O -0.00224 0.00307 -0.00855 13 O -0.00184 -0.00696 -0.00729 14 O -0.00016 0.00181 -0.30700 15 O 0.00105 0.00184 0.50967 16 O -0.45960 -0.00079 -0.65813 17 O 0.45963 -0.00083 -0.65799 18 O -0.00315 -0.00865 -0.00714 19 O 0.00085 0.01804 0.15792 20 O -0.02591 0.00487 -0.02829 21 O 0.02530 0.00644 -0.03111 22 O 0.00268 0.00226 0.02526 23 O 0.00044 0.00017 -0.00293 24 O 0.01787 -0.00483 -0.01132 25 O -0.01733 -0.00313 -0.00481 26 O -0.00039 -0.01272 0.01814 27 O 0.00523 -0.01539 0.04067 28 O -0.01277 -0.00590 0.01185 29 O 0.00001 -0.01457 -0.36736 30 O 0.00021 -0.00206 0.48957 31 O -0.45390 0.00007 -0.66261 32 O 0.45391 0.00004 -0.66257 33 O -0.00045 -0.00294 0.00181 34 O 0.00061 -0.00974 0.34685 35 O -0.02879 -0.00113 -0.03215 36 O 0.02855 -0.00129 -0.03324 37 O 0.00591 -0.00701 0.01311 38 O -0.00225 0.00128 0.00415 39 O -0.01030 -0.00305 -0.00496 40 O 0.00634 -0.00449 -0.00375 41 O -0.00865 0.01070 -0.02447 42 O -0.00461 0.01529 -0.00606 43 O 0.00590 0.01184 -0.01343 44 O -0.00001 -0.00335 1.40325 45 O 0.00002 0.00077 1.41500 46 O 0.00018 0.00235 1.40175 47 Ru 0.00005 0.00020 1.64994 48 Ru -0.00035 -0.01309 -2.37321 49 Ru -0.00108 0.00302 0.41223 50 Ru 0.00055 -0.04704 -0.37379 51 Ru 0.00039 -0.00898 -0.02100 52 Ru -0.00326 0.00194 0.00610 53 Ru -0.00372 -0.01643 0.00318 54 Ru 0.00002 0.02906 0.00122 55 Ru 0.00010 -0.00033 1.62790 56 Ru -0.00047 0.01302 -2.36747 57 Ru -0.00388 -0.00152 0.37612 58 Ru 0.00049 0.03961 -0.36277 59 Ru -0.00180 0.00386 -0.02949 60 Ru -0.00008 0.00243 0.00497 61 Ru -0.00532 -0.02912 0.02132 62 Ru -0.00000 0.00020 1.65129 63 Ru -0.00025 -0.00047 -2.35725 64 Ru -0.00066 -0.00047 0.43341 65 Ru 0.00012 -0.00094 -0.35126 66 Ru 0.00129 -0.01493 0.03744 67 Ru -0.00246 -0.01213 0.00021 68 Ru -0.00618 -0.00669 0.02858 69 O 0.02658 0.02349 -0.00818 70 O 0.00043 0.00154 -0.00782 71 O 0.00122 -0.01117 -0.01750 72 O -0.00557 0.00162 -0.02149 73 Ti -0.00314 0.00385 0.01877 74 Ru -0.00897 0.00697 0.00112 Writing to Ti-A-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.572 2.572 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 305.390 305.390 1.2% | Hamiltonian: 11.855 0.003 0.0% | Atomic: 1.558 0.018 0.0% | XC Correction: 1.539 1.539 0.0% | Calculate atomic Hamiltonians: 0.192 0.192 0.0% | Communicate: 4.835 4.835 0.0% | Hartree integrate/restrict: 0.095 0.095 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.259 1.213 0.0% | Communicate bwd 0: 0.372 0.372 0.0% | Communicate bwd 1: 0.426 0.426 0.0% | Communicate fwd 0: 0.375 0.375 0.0% | Communicate fwd 1: 0.446 0.446 0.0% | fft: 0.191 0.191 0.0% | fft2: 0.238 0.238 0.0% | XC 3D grid: 1.901 1.901 0.0% | vbar: 0.011 0.011 0.0% | LCAO initialization: 50.206 4.477 0.0% | LCAO eigensolver: 23.705 0.023 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.918 6.918 0.0% | Orbital Layouts: 16.688 16.688 0.1% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.074 0.074 0.0% | LCAO to grid: 18.071 18.071 0.1% | Set positions (LCAO WFS): 3.953 3.219 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: 0.388 0.388 0.0% | mktci: 0.340 0.340 0.0% | Redistribute: 0.028 0.028 0.0% | SCF-cycle: 24480.248 1.079 0.0% | Davidson: 24066.138 4055.982 15.7% |-----| Apply hamiltonian: 578.740 578.740 2.2% || Subspace diag: 3497.509 0.260 0.0% | calc_h_matrix: 1417.552 932.928 3.6% || Apply hamiltonian: 484.624 484.624 1.9% || diagonalize: 208.984 208.984 0.8% | rotate_psi: 1870.713 1870.713 7.2% |--| calc. matrices: 9886.043 6809.249 26.4% |----------| Apply hamiltonian: 3076.794 3076.794 11.9% |----| diagonalize: 2325.905 2325.905 9.0% |---| rotate_psi: 3721.961 3721.961 14.4% |-----| Density: 53.558 0.014 0.0% | Atomic density matrices: 6.246 6.246 0.0% | Mix: 2.137 2.137 0.0% | Multipole moments: 0.696 0.696 0.0% | Pseudo density: 44.466 44.448 0.2% | Symmetrize density: 0.017 0.017 0.0% | Hamiltonian: 237.802 0.062 0.0% | Atomic: 31.225 0.426 0.0% | XC Correction: 30.798 30.798 0.1% | Calculate atomic Hamiltonians: 3.946 3.946 0.0% | Communicate: 98.844 98.844 0.4% | Hartree integrate/restrict: 1.829 1.829 0.0% | Poisson: 64.152 23.967 0.1% | Communicate bwd 0: 7.404 7.404 0.0% | Communicate bwd 1: 8.160 8.160 0.0% | Communicate fwd 0: 7.208 7.208 0.0% | Communicate fwd 1: 8.528 8.528 0.0% | fft: 4.006 4.006 0.0% | fft2: 4.878 4.878 0.0% | XC 3D grid: 37.521 37.521 0.1% | vbar: 0.224 0.224 0.0% | Orthonormalize: 121.670 0.026 0.0% | calc_s_matrix: 21.528 21.528 0.1% | inverse-cholesky: 55.204 55.204 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 44.909 44.909 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 972.657 972.657 3.8% |-| ------------------------------------------------------------------- Total: 25822.957 100.0% Memory usage: 507.33 MiB Date: Tue Aug 22 13:12:07 2023