___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node245.cluster Date: Tue Aug 22 10:14:26 2023 Arch: x86_64 Pid: 216845 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization Reference energy: -2760149.637727 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.75 MiB Calculator: 225.73 MiB Density: 6.13 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 218.31 MiB Arrays psit_nG: 143.44 MiB Eigensolver: 73.81 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 408 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 408 bands from LCAO basis set O O Ti O O Ru Ti O O O O TiO 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 4.419931 4.647379 24.603701 ( 0.0000, 0.0000, 0.0000) 27 O 1.967500 4.647641 24.597955 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197363 6.216258 20.183235 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002929 6.216101 23.418527 ( 0.0000, 0.0000, 0.0000) 37 O 3.198091 6.215468 22.723404 ( 0.0000, 0.0000, 0.0000) 38 O 1.241551 7.760352 21.426522 ( 0.0000, 0.0000, 0.0000) 39 O 5.154773 7.759607 21.425025 ( 0.0000, 0.0000, 0.0000) 40 O -0.002243 6.214141 25.957961 ( 0.0000, 0.0000, 0.0000) 41 O 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 42 O 1.969562 7.780127 24.604935 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 68 O 3.184543 6.194846 26.502006 ( 0.0000, 0.0000, 0.0000) 69 O 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 70 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 71 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 73 Ti -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 10:16:26 +0.46 +inf -720.143887 3 1 iter: 2 10:17:27 +1.71 -1.01 -1796.690298 37 1 iter: 3 10:18:27 +0.21 -0.66 -593.823177 32 1 iter: 4 10:19:28 +1.02 -1.12 -620.187570 37 1 iter: 5 10:20:29 +0.86 -1.14 -620.294620 3 1 iter: 6 10:21:29 +0.57 -1.17 -607.194714 39 1 iter: 7 10:22:30 -0.26 -1.22 -557.531658 38 1 iter: 8 10:23:31 -0.76 -1.33 -636.329046 4 1 iter: 9 10:24:31 -0.81 -1.19 -548.772564 4 1 iter: 10 10:25:32 -1.23 -1.37 -540.884740 36 1 iter: 11 10:26:32 -1.27 -1.45 -542.150254 4 1 iter: 12 10:27:33 -1.26 -1.46 -537.233563 4 1 iter: 13 10:28:33 -1.43 -1.53 -537.338853 4 1 iter: 14 10:29:34 -1.46 -1.57 -564.135732 33 1 iter: 15 10:30:35 -1.55 -1.34 -537.594936 36 1 iter: 16 10:31:36 -1.72 -1.57 -536.509788 4 1 iter: 17 10:32:36 -2.03 -1.67 -538.796663 4 1 iter: 18 10:33:37 -2.10 -1.65 -536.201142 3 1 iter: 19 10:34:37 -2.11 -1.81 -535.541384 4 1 iter: 20 10:35:37 -2.35 -2.00 -535.231174 3 1 iter: 21 10:36:38 -2.75 -2.14 -534.958719 3 1 iter: 22 10:37:39 -2.84 -2.25 -535.160099 2 1 iter: 23 10:38:40 -2.89 -2.19 -534.863749 4 1 iter: 24 10:39:40 -2.91 -2.42 -534.820174 3 1 iter: 25 10:40:37 -3.27 -2.55 -534.855567 3 1 iter: 26 10:41:32 -3.44 -2.46 -534.798240 3 1 iter: 27 10:42:32 -3.86 -2.64 -534.780896 3 1 iter: 28 10:43:33 -3.67 -2.70 -534.770482 2 1 iter: 29 10:44:34 -3.93 -2.87 -534.774820 3 1 iter: 30 10:45:35 -4.19 -2.95 -534.768581 3 1 iter: 31 10:46:35 -4.39 -3.05 -534.776456 3 1 iter: 32 10:47:36 -4.39 -3.03 -534.821433 3 1 iter: 33 10:48:36 -4.54 -2.74 -534.772282 3 1 iter: 34 10:49:36 -4.71 -3.20 -534.769527 3 1 iter: 35 10:50:37 -5.15 -3.29 -534.774110 3 1 iter: 36 10:51:38 -5.10 -3.30 -534.770589 3 1 iter: 37 10:52:39 -5.35 -3.40 -534.772434 3 1 iter: 38 10:53:39 -5.15 -3.49 -534.774445 3 1 iter: 39 10:54:40 -5.19 -3.42 -534.770742 3 1 iter: 40 10:55:41 -5.36 -3.40 -534.770584 2 1 iter: 41 10:56:42 -5.62 -3.84 -534.771660 2 1 iter: 42 10:57:43 -5.98 -3.93 -534.770200 3 1 iter: 43 10:58:44 -6.47 -3.95 -534.770983 3 1 iter: 44 10:59:44 -6.61 -4.03 -534.771059 2 1 iter: 45 11:00:45 -6.51 -4.08 -534.770648 2 1 iter: 46 11:01:45 -6.76 -4.10 -534.770826 2 1 iter: 47 11:02:46 -6.90 -4.19 -534.771516 2 1 iter: 48 11:03:47 -6.58 -4.05 -534.770574 2 1 iter: 49 11:04:47 -6.83 -4.26 -534.771171 2 1 iter: 50 11:05:48 -6.99 -4.29 -534.771018 2 1 iter: 51 11:06:48 -7.09 -4.43 -534.770935 2 1 iter: 52 11:07:49 -7.38 -4.52 -534.770926 2 1 iter: 53 11:08:44 -7.52 -4.57 -534.771201 2 1 Converged after 53 iterations. Dipole moment: (-55.004183, -54.604020, -0.432554) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +423.685141 Potential: -587.494013 External: +0.000000 XC: -394.913098 Entropy (-ST): -1.675551 Local: +24.788545 -------------------------- Free energy: -535.608977 Extrapolated: -534.771201 Dipole-layer corrected work functions: 5.686594, 6.998925 eV Fermi level: -6.34276 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.43615 0.47858 0 335 -6.41040 0.44196 0 336 -6.40541 0.43447 0 337 -6.26665 0.21227 1 334 -6.41952 0.45533 1 335 -6.38232 0.39843 1 336 -6.33157 0.31470 1 337 -6.29921 0.26188 No gap Forces in eV/Ang: 0 O 0.00029 0.00313 -0.33499 1 O 0.00020 0.00705 0.46700 2 O -0.46361 -0.00444 -0.66305 3 O 0.46376 -0.00436 -0.66309 4 O 0.00134 0.02631 -0.10054 5 O 0.00346 -0.33278 0.27501 6 O -0.03288 0.00429 -0.03809 7 O 0.03398 0.00522 -0.03515 8 O -0.01999 -0.26031 0.16173 9 O -0.00050 -0.02488 -0.20804 10 O -0.00896 0.01789 -0.02868 11 O 0.01160 0.01684 -0.03277 12 O 0.00142 0.05951 0.10209 13 O 1.10403 -0.58432 0.19509 14 O 0.00021 -0.02250 -0.33980 15 O -0.00045 -0.00259 0.47882 16 O -0.45971 0.00540 -0.66517 17 O 0.45986 0.00530 -0.66518 18 O -0.00354 -0.00450 0.17268 19 O 0.00500 -0.06802 0.11343 20 O -0.03264 0.00235 -0.03851 21 O 0.03265 0.00137 -0.03743 22 O -0.00310 0.32842 1.32469 23 O 0.00625 -0.06284 -1.97584 24 O -0.05939 -0.00046 0.00571 25 O 0.05947 -0.00304 0.00335 26 O 1.93265 0.32455 0.37647 27 O -1.93624 0.30979 0.37479 28 O 0.00061 -0.06552 -0.39186 29 O 0.00047 0.00373 0.45687 30 O -0.45887 -0.00060 -0.67058 31 O 0.45871 -0.00055 -0.67062 32 O 0.00069 -0.02252 -0.09830 33 O 0.00466 0.03915 0.55048 34 O -0.02002 -0.00534 -0.04182 35 O 0.01961 -0.00503 -0.04163 36 O -0.00069 -0.42845 0.80354 37 O -0.00169 -0.00084 -0.00140 38 O 0.04365 0.00382 0.09312 39 O -0.04998 0.00407 0.09227 40 O -0.00121 -0.86283 -0.01274 41 O 0.24398 -0.08998 -0.05400 42 O -0.23682 -0.08293 -0.04842 43 O -0.00007 -0.00517 1.41947 44 O 0.00017 0.00313 1.40313 45 O -0.00008 -0.00147 1.41350 46 Ru 0.00016 0.00341 1.63354 47 Ru 0.00014 0.01713 -2.36823 48 Ru -0.00071 -0.05371 0.39451 49 Ru -0.00281 0.06417 -0.38214 50 Ru 0.00256 0.68378 -0.06242 51 Ru -0.00193 0.17848 0.31178 52 Ru -0.00661 1.13086 0.41245 53 Ru -0.00296 -1.77868 -0.95584 54 Ru 0.00014 0.00195 1.64505 55 Ru -0.00018 -0.01384 -2.35828 56 Ru 0.00210 -0.00386 0.34342 57 Ru -0.00250 0.12908 -0.26122 58 Ru -0.00113 0.21819 -0.05783 59 Ru -0.00495 -0.22469 0.24836 60 Ti 0.00382 0.18362 1.38707 61 Ru 0.00020 0.00087 1.66203 62 Ru 0.00014 0.00015 -2.35876 63 Ru -0.00134 0.02983 0.44066 64 Ru -0.00220 -0.02659 -0.28290 65 Ru -0.00166 -0.21029 -0.40346 66 Ru -0.00402 0.02980 0.03566 67 Ru 0.00673 -0.47039 0.23989 68 O -0.00796 0.01047 -0.27470 69 O 0.00849 -0.01575 0.14683 70 O -0.00711 -0.13446 -0.18523 71 O -1.11229 -0.59175 0.20562 72 Ti 0.00030 0.41793 -0.03479 73 Ti -0.00474 2.24657 -2.13551 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O TiO 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 3.197632 -0.008216 20.170626 ( 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 -0.007381 0.074226 23.311321 ( 0.0000, 0.0000, 0.0000) 9 O 3.200447 0.008635 22.711177 ( 0.0000, 0.0000, 0.0000) 10 O 1.252718 1.553461 21.375475 ( 0.0000, 0.0000, 0.0000) 11 O 5.142927 1.553307 21.372316 ( 0.0000, 0.0000, 0.0000) 12 O -0.001046 0.019835 25.795575 ( 0.0000, 0.0000, 0.0000) 13 O 4.431553 1.543904 24.665898 ( 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 3.198821 3.113567 20.174572 ( 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 -0.007870 3.030578 23.326405 ( 0.0000, 0.0000, 0.0000) 23 O 3.200951 3.092490 22.684871 ( 0.0000, 0.0000, 0.0000) 24 O 1.240144 4.671855 21.426277 ( 0.0000, 0.0000, 0.0000) 25 O 5.155816 4.672953 21.424716 ( 0.0000, 0.0000, 0.0000) 26 O 4.444872 4.651567 24.608559 ( 0.0000, 0.0000, 0.0000) 27 O 1.942513 4.651639 24.602791 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197372 6.215967 20.181966 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002938 6.210572 23.428897 ( 0.0000, 0.0000, 0.0000) 37 O 3.198069 6.215458 22.723386 ( 0.0000, 0.0000, 0.0000) 38 O 1.242114 7.760401 21.427723 ( 0.0000, 0.0000, 0.0000) 39 O 5.154129 7.759660 21.426216 ( 0.0000, 0.0000, 0.0000) 40 O -0.002258 6.203006 25.957796 ( 0.0000, 0.0000, 0.0000) 41 O 4.420403 7.778117 24.609362 ( 0.0000, 0.0000, 0.0000) 42 O 1.966506 7.779057 24.604311 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000050 0.013397 21.415844 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198345 1.553683 21.449329 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193670 0.008223 24.865451 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004520 1.527351 24.623693 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000211 3.104546 21.415847 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198556 4.655006 21.459094 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194031 3.110628 24.872302 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000531 6.213752 21.445839 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198673 7.774740 21.458053 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193497 6.207730 24.809797 ( 0.0000, 0.0000, 0.0000) 68 O 3.184440 6.194981 26.498461 ( 0.0000, 0.0000, 0.0000) 69 O 3.192601 3.117868 26.548740 ( 0.0000, 0.0000, 0.0000) 70 O 3.194009 -0.009055 26.550074 ( 0.0000, 0.0000, 0.0000) 71 O 1.956393 1.541424 24.647069 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002938 7.711032 24.866489 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002121 4.747386 24.838993 ( 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 11:11:08 -1.67 +inf -535.524950 4 1 iter: 2 11:12:09 -2.12 -2.42 -541.164231 36 1 iter: 3 11:13:10 -2.41 -1.70 -536.674571 4 1 iter: 4 11:14:11 -2.86 -2.04 -535.302451 4 1 iter: 5 11:15:12 -3.46 -2.67 -535.329667 3 1 iter: 6 11:16:12 -3.68 -2.58 -535.225567 3 1 iter: 7 11:17:13 -3.83 -2.92 -535.206530 3 1 iter: 8 11:18:13 -4.15 -2.91 -535.197879 3 1 iter: 9 11:19:14 -4.30 -3.05 -535.199933 3 1 iter: 10 11:20:15 -4.26 -3.04 -535.200217 3 1 iter: 11 11:21:15 -4.28 -3.03 -535.195149 3 1 iter: 12 11:22:16 -4.30 -3.20 -535.190799 3 1 iter: 13 11:23:17 -4.50 -3.58 -535.192822 3 1 iter: 14 11:24:17 -4.93 -3.59 -535.188506 3 1 iter: 15 11:25:18 -5.52 -3.48 -535.190460 3 1 iter: 16 11:26:19 -5.63 -3.82 -535.190606 3 1 iter: 17 11:27:19 -5.93 -3.75 -535.191322 3 1 iter: 18 11:28:20 -5.75 -3.60 -535.190020 2 1 iter: 19 11:29:21 -5.81 -3.90 -535.190766 2 1 iter: 20 11:30:21 -6.02 -4.06 -535.189977 2 1 iter: 21 11:31:22 -6.17 -4.19 -535.190323 2 1 iter: 22 11:32:23 -6.23 -4.26 -535.190619 2 1 iter: 23 11:33:24 -6.47 -4.28 -535.190333 2 1 iter: 24 11:34:25 -6.78 -4.12 -535.190122 2 1 iter: 25 11:35:26 -7.13 -4.38 -535.190419 2 1 iter: 26 11:36:22 -6.83 -4.48 -535.190164 2 1 iter: 27 11:37:17 -6.80 -4.55 -535.190095 2 1 iter: 28 11:38:18 -7.04 -4.51 -535.190243 2 1 iter: 29 11:39:18 -7.32 -4.72 -535.190072 2 1 iter: 30 11:40:19 -7.69 -4.75 -535.190139 2 1 Converged after 30 iterations. Dipole moment: (-54.979612, -55.819450, -0.420563) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.469805 Potential: -590.779937 External: +0.000000 XC: -395.868639 Entropy (-ST): -1.682815 Local: +24.830039 -------------------------- Free energy: -536.031547 Extrapolated: -535.190139 Dipole-layer corrected work functions: 5.687539, 6.963491 eV Fermi level: -6.32552 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.41784 0.47714 0 335 -6.39414 0.44342 0 336 -6.38436 0.42868 0 337 -6.25159 0.21545 1 334 -6.39919 0.45085 1 335 -6.36446 0.39743 1 336 -6.31471 0.31534 1 337 -6.28193 0.26182 No gap Forces in eV/Ang: 0 O 0.00032 0.00129 -0.34621 1 O 0.00016 0.00848 0.47512 2 O -0.45977 -0.00484 -0.65849 3 O 0.45996 -0.00477 -0.65852 4 O 0.00102 0.03011 -0.08969 5 O 0.00367 -0.29520 0.27560 6 O -0.03401 0.00375 -0.04018 7 O 0.03509 0.00462 -0.03722 8 O -0.02167 -0.37268 0.11595 9 O -0.00178 0.00039 -0.08385 10 O -0.01891 0.06510 0.00703 11 O 0.02112 0.06436 0.00303 12 O 0.00209 -0.14696 0.21656 13 O 0.76878 -0.36805 0.14934 14 O 0.00021 -0.01753 -0.35002 15 O -0.00045 -0.00302 0.49086 16 O -0.45569 0.00629 -0.66088 17 O 0.45585 0.00621 -0.66088 18 O -0.00303 -0.00405 0.15428 19 O 0.00482 -0.07701 0.11053 20 O -0.03405 0.00328 -0.04166 21 O 0.03404 0.00235 -0.04066 22 O -0.01504 0.19608 1.04203 23 O -0.01063 -0.01462 -1.48767 24 O -0.04632 0.00070 0.01489 25 O 0.04612 -0.00208 0.01252 26 O 1.20802 0.06212 0.34315 27 O -1.22207 0.02929 0.32904 28 O 0.00066 -0.06288 -0.40172 29 O 0.00046 0.00284 0.46250 30 O -0.45474 -0.00114 -0.66713 31 O 0.45458 -0.00110 -0.66714 32 O 0.00012 -0.02066 -0.07852 33 O 0.00470 0.02645 0.54446 34 O -0.01781 -0.00602 -0.04967 35 O 0.01743 -0.00567 -0.04950 36 O -0.00826 -0.36234 0.60897 37 O -0.00171 -0.03815 0.10304 38 O -0.01590 0.01811 0.08076 39 O 0.01063 0.01788 0.07991 40 O 0.00402 -0.49311 0.04537 41 O 0.14277 -0.04200 -0.00653 42 O -0.12645 -0.03393 0.00628 43 O -0.00008 -0.00568 1.41821 44 O 0.00018 0.00442 1.40031 45 O -0.00009 -0.00168 1.41128 46 Ru 0.00017 0.00049 1.63083 47 Ru 0.00008 0.01906 -2.37591 48 Ru -0.00057 -0.05840 0.39379 49 Ru -0.00292 0.05446 -0.37122 50 Ru 0.00087 0.37778 -0.16262 51 Ru -0.00119 -0.00394 0.08667 52 Ru -0.00479 0.60708 0.02300 53 Ru -0.00066 -1.34009 -0.95701 54 Ru 0.00017 0.00398 1.64107 55 Ru -0.00022 -0.01518 -2.36717 56 Ru 0.00202 -0.00358 0.34378 57 Ru -0.00245 0.12478 -0.25871 58 Ru -0.00100 0.19477 0.09767 59 Ru -0.00408 -0.03763 0.08036 60 Ti 0.00551 0.26994 0.95224 61 Ru 0.00017 0.00186 1.65843 62 Ru 0.00016 -0.00085 -2.36959 63 Ru -0.00125 0.03216 0.44308 64 Ru -0.00228 -0.02095 -0.28736 65 Ru -0.00217 -0.04490 -0.39523 66 Ru -0.00378 0.01788 0.00673 67 Ru 0.00649 -0.17997 -0.09696 68 O 0.00030 -0.00267 -0.00734 69 O 0.00651 -0.02431 0.31083 70 O -0.00252 -0.13150 0.15110 71 O -0.72172 -0.39776 0.21615 72 Ti -0.00053 0.21866 0.10924 73 Ti -0.00229 2.16675 -1.89779 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O TiO 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 3.197647 -0.007804 20.169377 ( 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 -0.007679 0.069177 23.312964 ( 0.0000, 0.0000, 0.0000) 9 O 3.200423 0.008618 22.709907 ( 0.0000, 0.0000, 0.0000) 10 O 1.252466 1.554318 21.375540 ( 0.0000, 0.0000, 0.0000) 11 O 5.143211 1.554154 21.372326 ( 0.0000, 0.0000, 0.0000) 12 O -0.001017 0.017989 25.798465 ( 0.0000, 0.0000, 0.0000) 13 O 4.442477 1.538624 24.668003 ( 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 3.198779 3.113511 20.176720 ( 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 -0.008067 3.033406 23.341059 ( 0.0000, 0.0000, 0.0000) 23 O 3.200819 3.092245 22.663875 ( 0.0000, 0.0000, 0.0000) 24 O 1.239493 4.671863 21.426474 ( 0.0000, 0.0000, 0.0000) 25 O 5.156465 4.672924 21.424880 ( 0.0000, 0.0000, 0.0000) 26 O 4.462215 4.652661 24.613331 ( 0.0000, 0.0000, 0.0000) 27 O 1.924985 4.652294 24.607380 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197374 6.215680 20.180863 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003045 6.205506 23.437487 ( 0.0000, 0.0000, 0.0000) 37 O 3.198045 6.214964 22.724716 ( 0.0000, 0.0000, 0.0000) 38 O 1.241948 7.760639 21.428850 ( 0.0000, 0.0000, 0.0000) 39 O 5.154221 7.759895 21.427331 ( 0.0000, 0.0000, 0.0000) 40 O -0.002207 6.195861 25.958371 ( 0.0000, 0.0000, 0.0000) 41 O 4.422466 7.777494 24.609230 ( 0.0000, 0.0000, 0.0000) 42 O 1.964659 7.778544 24.604348 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000063 0.018891 21.413686 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198327 1.553792 21.450728 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193602 0.017082 24.866117 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004531 1.508439 24.610468 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000225 3.107258 21.417058 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198499 4.654319 21.460355 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194106 3.114281 24.885851 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000501 6.212984 21.440370 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198621 7.774998 21.458172 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193587 6.204983 24.808759 ( 0.0000, 0.0000, 0.0000) 68 O 3.184437 6.194956 26.498120 ( 0.0000, 0.0000, 0.0000) 69 O 3.192692 3.117540 26.552889 ( 0.0000, 0.0000, 0.0000) 70 O 3.193970 -0.010875 26.551862 ( 0.0000, 0.0000, 0.0000) 71 O 1.946070 1.535753 24.650047 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002945 7.714233 24.867870 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002155 4.777401 24.812553 ( 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 11:42:46 -1.84 +inf -536.675951 3 1 iter: 2 11:43:47 -1.44 -2.09 -613.404321 36 1 iter: 3 11:44:48 -1.70 -1.22 -535.818822 37 1 iter: 4 11:45:49 -2.53 -2.44 -535.560537 4 1 iter: 5 11:46:49 -2.99 -2.69 -535.546877 3 1 iter: 6 11:47:50 -3.55 -2.84 -535.498504 3 1 iter: 7 11:48:51 -3.78 -3.04 -535.480157 3 1 iter: 8 11:49:52 -3.72 -3.09 -535.522570 2 1 iter: 9 11:50:52 -3.87 -2.74 -535.476238 3 1 iter: 10 11:51:53 -3.89 -2.93 -535.471830 3 1 iter: 11 11:52:54 -4.26 -3.36 -535.468891 3 1 iter: 12 11:53:55 -4.24 -3.41 -535.473761 2 1 iter: 13 11:54:56 -4.57 -3.29 -535.467686 3 1 iter: 14 11:55:57 -4.77 -3.57 -535.471819 3 1 iter: 15 11:56:57 -4.98 -3.42 -535.466566 2 1 iter: 16 11:57:58 -5.56 -3.56 -535.466686 2 1 iter: 17 11:58:59 -5.68 -3.80 -535.467110 2 1 iter: 18 12:00:00 -5.85 -3.58 -535.466874 3 1 iter: 19 12:01:01 -6.09 -4.00 -535.466993 2 1 iter: 20 12:02:02 -6.03 -4.11 -535.467938 2 1 iter: 21 12:03:02 -6.67 -4.08 -535.466961 2 1 iter: 22 12:04:01 -6.37 -4.23 -535.467782 2 1 iter: 23 12:04:55 -6.38 -4.22 -535.467540 2 1 iter: 24 12:05:55 -6.59 -4.46 -535.467316 2 1 iter: 25 12:06:55 -7.08 -4.57 -535.467273 2 1 iter: 26 12:07:56 -7.57 -4.44 -535.467433 2 1 Converged after 26 iterations. Dipole moment: (-54.943702, -56.214650, -0.423206) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.965557 Potential: -593.789059 External: +0.000000 XC: -396.636198 Entropy (-ST): -1.689666 Local: +24.837100 -------------------------- Free energy: -536.312266 Extrapolated: -535.467433 Dipole-layer corrected work functions: 5.686290, 6.970262 eV Fermi level: -6.32828 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.41827 0.47395 0 335 -6.39761 0.44447 0 336 -6.38442 0.42452 0 337 -6.25652 0.21863 1 334 -6.40033 0.44848 1 335 -6.36840 0.39932 1 336 -6.31969 0.31904 1 337 -6.28439 0.26134 No gap Forces in eV/Ang: 0 O 0.00034 -0.00016 -0.34499 1 O 0.00015 0.01061 0.48105 2 O -0.45964 -0.00528 -0.65668 3 O 0.45986 -0.00523 -0.65672 4 O 0.00083 0.02610 -0.09185 5 O 0.00374 -0.26124 0.26841 6 O -0.03649 0.00374 -0.03695 7 O 0.03753 0.00459 -0.03399 8 O -0.01756 -0.45033 0.07446 9 O -0.00248 0.01508 -0.00536 10 O -0.03797 0.08107 0.03555 11 O 0.03924 0.08048 0.03166 12 O 0.00243 -0.28058 0.25682 13 O 0.53937 -0.23317 0.12201 14 O 0.00019 -0.01179 -0.34597 15 O -0.00041 -0.00387 0.50049 16 O -0.45557 0.00675 -0.65947 17 O 0.45575 0.00666 -0.65947 18 O -0.00345 -0.00448 0.13734 19 O 0.00470 -0.07919 0.11808 20 O -0.03673 0.00322 -0.03940 21 O 0.03671 0.00233 -0.03849 22 O 0.01787 0.05834 0.81133 23 O -0.00710 -0.00056 -1.16257 24 O -0.04352 0.00885 0.02165 25 O 0.04273 0.00595 0.01918 26 O 0.71657 -0.11643 0.28129 27 O -0.72283 -0.13166 0.27699 28 O 0.00069 -0.06030 -0.39806 29 O 0.00044 0.00184 0.46658 30 O -0.45422 -0.00128 -0.66644 31 O 0.45406 -0.00124 -0.66642 32 O -0.00043 -0.01484 -0.07847 33 O 0.00478 0.01818 0.54296 34 O -0.01629 -0.00632 -0.05139 35 O 0.01593 -0.00592 -0.05123 36 O -0.00802 -0.32087 0.46379 37 O -0.00200 -0.05883 0.16137 38 O -0.03531 0.01966 0.06717 39 O 0.03038 0.01929 0.06594 40 O 0.00708 -0.22693 0.12597 41 O 0.09513 -0.02714 0.00246 42 O -0.07191 -0.01611 0.01853 43 O -0.00007 -0.00537 1.42316 44 O 0.00018 0.00478 1.40339 45 O -0.00008 -0.00187 1.41599 46 Ru 0.00017 -0.00134 1.63078 47 Ru 0.00005 0.02142 -2.37117 48 Ru -0.00050 -0.06277 0.38834 49 Ru -0.00298 0.05304 -0.35602 50 Ru -0.00032 0.16958 -0.19003 51 Ru -0.00074 -0.10839 -0.05485 52 Ru 0.00081 0.27669 0.05039 53 Ru 0.00325 -0.99536 -0.88406 54 Ru 0.00018 0.00505 1.63964 55 Ru -0.00025 -0.01756 -2.36261 56 Ru 0.00192 -0.00413 0.34883 57 Ru -0.00243 0.11330 -0.25023 58 Ru -0.00081 0.16133 0.17414 59 Ru -0.00339 0.08019 -0.02001 60 Ti 0.00735 0.30118 0.67379 61 Ru 0.00017 0.00244 1.65741 62 Ru 0.00015 -0.00120 -2.36841 63 Ru -0.00122 0.03524 0.44234 64 Ru -0.00232 -0.01804 -0.28879 65 Ru -0.00259 0.05695 -0.39516 66 Ru -0.00330 0.01164 0.00076 67 Ru 0.00571 -0.02468 -0.08458 68 O 0.00081 -0.00845 -0.04424 69 O -0.00032 -0.03346 0.37384 70 O -0.00334 -0.13820 0.10738 71 O -0.54637 -0.24676 0.17956 72 Ti -0.00057 0.15480 0.23523 73 Ti -0.00688 2.01698 -1.96361 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O TiO 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 3.197659 -0.007438 20.168072 ( 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 -0.007929 0.063181 23.314157 ( 0.0000, 0.0000, 0.0000) 9 O 3.200392 0.008761 22.709485 ( 0.0000, 0.0000, 0.0000) 10 O 1.251981 1.555346 21.375930 ( 0.0000, 0.0000, 0.0000) 11 O 5.143716 1.555173 21.372661 ( 0.0000, 0.0000, 0.0000) 12 O -0.000985 0.014632 25.801801 ( 0.0000, 0.0000, 0.0000) 13 O 4.451009 1.534752 24.669840 ( 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 3.198730 3.113448 20.178707 ( 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 -0.007847 3.034680 23.353315 ( 0.0000, 0.0000, 0.0000) 23 O 3.200744 3.092129 22.646173 ( 0.0000, 0.0000, 0.0000) 24 O 1.238854 4.671972 21.426751 ( 0.0000, 0.0000, 0.0000) 25 O 5.157094 4.672993 21.425123 ( 0.0000, 0.0000, 0.0000) 26 O 4.474344 4.651778 24.617436 ( 0.0000, 0.0000, 0.0000) 27 O 1.912775 4.651203 24.611431 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197370 6.215459 20.179727 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003144 6.200819 23.444573 ( 0.0000, 0.0000, 0.0000) 37 O 3.198018 6.214238 22.726702 ( 0.0000, 0.0000, 0.0000) 38 O 1.241590 7.760887 21.429837 ( 0.0000, 0.0000, 0.0000) 39 O 5.154508 7.760138 21.428301 ( 0.0000, 0.0000, 0.0000) 40 O -0.002122 6.191594 25.959908 ( 0.0000, 0.0000, 0.0000) 41 O 4.424058 7.777004 24.609165 ( 0.0000, 0.0000, 0.0000) 42 O 1.963367 7.778202 24.604491 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000064 0.022147 21.411242 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198315 1.552762 21.450585 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193601 0.022424 24.867478 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004495 1.493141 24.597949 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000237 3.109617 21.419102 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198448 4.654923 21.460534 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194203 3.118304 24.896525 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000467 6.213326 21.434810 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198573 7.775193 21.458244 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193669 6.203871 24.808155 ( 0.0000, 0.0000, 0.0000) 68 O 3.184433 6.194870 26.497079 ( 0.0000, 0.0000, 0.0000) 69 O 3.192702 3.117100 26.557743 ( 0.0000, 0.0000, 0.0000) 70 O 3.193916 -0.012809 26.552836 ( 0.0000, 0.0000, 0.0000) 71 O 1.937426 1.531704 24.652606 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002951 7.716862 24.870714 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002248 4.806086 24.784675 ( 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 12:10:24 -1.94 +inf -535.812993 4 1 iter: 2 12:11:25 -2.42 -2.60 -540.003347 4 1 iter: 3 12:12:26 -2.79 -1.76 -535.803461 4 1 iter: 4 12:13:27 -3.24 -2.53 -535.742850 3 1 iter: 5 12:14:27 -3.75 -2.70 -535.715943 3 1 iter: 6 12:15:28 -4.11 -2.86 -535.683667 3 1 iter: 7 12:16:29 -4.17 -3.14 -535.675717 3 1 iter: 8 12:17:30 -4.76 -3.14 -535.680811 3 1 iter: 9 12:18:31 -4.43 -3.36 -535.677401 3 1 iter: 10 12:19:32 -4.31 -3.47 -535.678290 2 1 iter: 11 12:20:33 -4.75 -3.39 -535.678199 3 1 iter: 12 12:21:33 -5.10 -3.53 -535.679067 3 1 iter: 13 12:22:34 -5.17 -3.60 -535.674268 3 1 iter: 14 12:23:35 -5.37 -3.29 -535.676896 3 1 iter: 15 12:24:36 -5.59 -3.83 -535.676780 2 1 iter: 16 12:25:36 -5.95 -4.08 -535.676660 2 1 iter: 17 12:26:37 -6.26 -3.95 -535.676574 2 1 iter: 18 12:27:37 -6.31 -4.08 -535.677244 2 1 iter: 19 12:28:37 -6.49 -4.06 -535.676433 2 1 iter: 20 12:29:32 -6.47 -4.27 -535.676870 2 1 iter: 21 12:30:31 -6.48 -4.26 -535.677048 2 1 iter: 22 12:31:32 -6.62 -4.17 -535.676803 2 1 iter: 23 12:32:32 -6.76 -4.55 -535.676537 2 1 iter: 24 12:33:33 -7.08 -4.61 -535.676899 2 1 iter: 25 12:34:34 -7.23 -4.52 -535.676608 2 1 iter: 26 12:35:34 -7.43 -4.81 -535.676598 2 1 Converged after 26 iterations. Dipole moment: (-54.935550, -56.074873, -0.427942) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.210022 Potential: -596.527257 External: +0.000000 XC: -397.343883 Entropy (-ST): -1.695120 Local: +24.832081 -------------------------- Free energy: -536.524158 Extrapolated: -535.676598 Dipole-layer corrected work functions: 5.686923, 6.985261 eV Fermi level: -6.33609 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.42497 0.47243 0 335 -6.40671 0.44638 0 336 -6.38919 0.41981 0 337 -6.26574 0.22069 1 334 -6.40536 0.44437 1 335 -6.37841 0.40284 1 336 -6.32961 0.32253 1 337 -6.29210 0.26118 No gap Forces in eV/Ang: 0 O 0.00034 -0.00048 -0.34663 1 O 0.00014 0.01262 0.48588 2 O -0.46015 -0.00565 -0.65683 3 O 0.46038 -0.00559 -0.65685 4 O 0.00062 0.02328 -0.08982 5 O 0.00383 -0.23368 0.25330 6 O -0.03849 0.00420 -0.03627 7 O 0.03949 0.00498 -0.03335 8 O -0.01126 -0.50172 0.01820 9 O -0.00274 0.02263 0.05103 10 O -0.05433 0.08780 0.05451 11 O 0.05478 0.08739 0.05108 12 O 0.00083 -0.36292 0.27302 13 O 0.38973 -0.14429 0.11220 14 O 0.00018 -0.00612 -0.34477 15 O -0.00037 -0.00473 0.50639 16 O -0.45615 0.00713 -0.65989 17 O 0.45634 0.00702 -0.65989 18 O -0.00463 -0.00653 0.10963 19 O 0.00450 -0.07342 0.13061 20 O -0.03871 0.00278 -0.03972 21 O 0.03869 0.00193 -0.03891 22 O 0.02714 -0.06170 0.64892 23 O -0.00518 -0.01923 -0.89465 24 O -0.04169 0.01753 0.02827 25 O 0.04035 0.01437 0.02595 26 O 0.35593 -0.21648 0.28099 27 O -0.33314 -0.21546 0.26957 28 O 0.00071 -0.05776 -0.39760 29 O 0.00043 0.00093 0.47003 30 O -0.45441 -0.00144 -0.66741 31 O 0.45425 -0.00139 -0.66739 32 O -0.00085 -0.00878 -0.07837 33 O 0.00486 0.01375 0.52459 34 O -0.01439 -0.00666 -0.05497 35 O 0.01407 -0.00624 -0.05483 36 O -0.00442 -0.18169 0.24593 37 O -0.00191 -0.06442 0.19183 38 O -0.03794 0.02207 0.04682 39 O 0.03316 0.02197 0.04570 40 O 0.00656 0.01729 0.15003 41 O 0.04872 -0.01332 0.00820 42 O -0.02101 -0.00235 0.02577 43 O -0.00008 -0.00519 1.42243 44 O 0.00019 0.00512 1.40046 45 O -0.00007 -0.00198 1.41499 46 Ru 0.00016 -0.00309 1.63112 47 Ru 0.00003 0.02396 -2.37802 48 Ru -0.00042 -0.06633 0.37040 49 Ru -0.00296 0.05260 -0.34601 50 Ru -0.00102 0.03622 -0.19747 51 Ru -0.00054 -0.15956 -0.14151 52 Ru 0.00192 0.08666 0.02270 53 Ru 0.00088 -0.76715 -0.78853 54 Ru 0.00018 0.00618 1.63849 55 Ru -0.00028 -0.02007 -2.36989 56 Ru 0.00180 -0.00468 0.34454 57 Ru -0.00235 0.09714 -0.24827 58 Ru -0.00003 0.12710 0.20172 59 Ru -0.00340 0.14417 -0.08326 60 Ti 0.00381 0.31035 0.53312 61 Ru 0.00015 0.00270 1.65699 62 Ru 0.00015 -0.00163 -2.37906 63 Ru -0.00119 0.03789 0.42977 64 Ru -0.00234 -0.01549 -0.29879 65 Ru -0.00276 0.11177 -0.42128 66 Ru -0.00325 0.00650 0.00451 67 Ru 0.00483 0.04259 -0.11102 68 O 0.00346 -0.01647 -0.03400 69 O -0.01085 -0.03370 0.38297 70 O -0.00254 -0.13762 0.12132 71 O -0.35102 -0.12340 0.15077 72 Ti 0.00047 0.13384 0.36818 73 Ti -0.00703 1.78144 -1.82206 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O TiO 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 3.197670 -0.007077 20.166675 ( 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 -0.008116 0.056053 23.314726 ( 0.0000, 0.0000, 0.0000) 9 O 3.200355 0.008996 22.709680 ( 0.0000, 0.0000, 0.0000) 10 O 1.251246 1.556522 21.376576 ( 0.0000, 0.0000, 0.0000) 11 O 5.144463 1.556342 21.373253 ( 0.0000, 0.0000, 0.0000) 12 O -0.000973 0.010049 25.805568 ( 0.0000, 0.0000, 0.0000) 13 O 4.458600 1.531539 24.671756 ( 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 3.198660 3.113350 20.180508 ( 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 -0.007505 3.034578 23.364762 ( 0.0000, 0.0000, 0.0000) 23 O 3.200694 3.091698 22.630083 ( 0.0000, 0.0000, 0.0000) 24 O 1.238174 4.672205 21.427135 ( 0.0000, 0.0000, 0.0000) 25 O 5.157756 4.673179 21.425471 ( 0.0000, 0.0000, 0.0000) 26 O 4.483338 4.649718 24.621991 ( 0.0000, 0.0000, 0.0000) 27 O 1.904101 4.649135 24.615822 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197360 6.215297 20.178479 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003198 6.197607 23.449460 ( 0.0000, 0.0000, 0.0000) 37 O 3.197989 6.213407 22.729185 ( 0.0000, 0.0000, 0.0000) 38 O 1.241212 7.761183 21.430644 ( 0.0000, 0.0000, 0.0000) 39 O 5.154809 7.760434 21.429092 ( 0.0000, 0.0000, 0.0000) 40 O -0.002043 6.189939 25.961809 ( 0.0000, 0.0000, 0.0000) 41 O 4.425235 7.776626 24.609143 ( 0.0000, 0.0000, 0.0000) 42 O 1.962566 7.777982 24.604710 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000056 0.024181 21.408550 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198303 1.551116 21.449462 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193609 0.026166 24.868730 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004496 1.479112 24.585575 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000239 3.111751 21.421564 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198392 4.656271 21.460022 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194256 3.122744 24.906681 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000427 6.214286 21.428372 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198522 7.775344 21.458396 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193746 6.203304 24.807273 ( 0.0000, 0.0000, 0.0000) 68 O 3.184461 6.194675 26.495998 ( 0.0000, 0.0000, 0.0000) 69 O 3.192572 3.116631 26.563015 ( 0.0000, 0.0000, 0.0000) 70 O 3.193868 -0.014904 26.553978 ( 0.0000, 0.0000, 0.0000) 71 O 1.930393 1.528782 24.655021 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002943 7.719599 24.875495 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002349 4.834221 24.756243 ( 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 12:38:02 -1.97 +inf -536.992968 3 1 iter: 2 12:39:03 -1.47 -2.09 -610.572883 35 1 iter: 3 12:40:05 -1.71 -1.23 -536.139501 35 1 iter: 4 12:41:05 -2.56 -2.49 -535.916792 4 1 iter: 5 12:42:06 -3.02 -2.80 -535.907365 3 1 iter: 6 12:43:07 -3.59 -2.86 -535.862667 3 1 iter: 7 12:44:08 -3.85 -3.10 -535.850827 3 1 iter: 8 12:45:09 -3.71 -3.12 -535.875483 3 1 iter: 9 12:46:10 -3.98 -2.92 -535.925460 3 1 iter: 10 12:47:11 -3.83 -2.55 -535.849595 3 1 iter: 11 12:48:12 -4.23 -3.39 -535.844038 3 1 iter: 12 12:49:12 -4.32 -3.45 -535.843215 3 1 iter: 13 12:50:13 -4.50 -3.60 -535.852099 3 1 iter: 14 12:51:14 -4.88 -3.32 -535.845953 3 1 iter: 15 12:52:15 -5.07 -3.43 -535.844605 3 1 iter: 16 12:53:15 -5.39 -3.60 -535.845557 2 1 iter: 17 12:54:10 -5.58 -3.60 -535.844751 2 1 iter: 18 12:55:09 -5.61 -3.65 -535.843286 2 1 iter: 19 12:56:11 -5.86 -4.06 -535.843630 2 1 iter: 20 12:57:12 -6.02 -3.86 -535.842033 2 1 iter: 21 12:58:13 -6.37 -4.12 -535.843189 3 1 iter: 22 12:59:14 -6.48 -4.11 -535.842960 2 1 iter: 23 13:00:15 -6.40 -4.24 -535.842437 2 1 iter: 24 13:01:16 -6.38 -4.42 -535.842240 2 1 iter: 25 13:02:17 -6.82 -4.28 -535.842530 2 1 iter: 26 13:03:18 -6.97 -4.63 -535.842444 2 1 iter: 27 13:04:19 -6.99 -4.55 -535.842789 2 1 iter: 28 13:05:20 -7.77 -4.74 -535.842626 2 1 Converged after 28 iterations. Dipole moment: (-54.936750, -55.572771, -0.435758) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.473901 Potential: -599.277228 External: +0.000000 XC: -398.016677 Entropy (-ST): -1.698386 Local: +24.826571 -------------------------- Free energy: -536.691819 Extrapolated: -535.842626 Dipole-layer corrected work functions: 5.686336, 7.008387 eV Fermi level: -6.34736 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.43592 0.47199 0 335 -6.41872 0.44747 0 336 -6.39824 0.41636 0 337 -6.27854 0.22295 1 334 -6.41445 0.44113 1 335 -6.39223 0.40688 1 336 -6.34338 0.32670 1 337 -6.30314 0.26081 No gap Forces in eV/Ang: 0 O 0.00033 -0.00038 -0.34571 1 O 0.00012 0.01448 0.49035 2 O -0.45984 -0.00603 -0.65580 3 O 0.46007 -0.00596 -0.65582 4 O 0.00037 0.02077 -0.08769 5 O 0.00386 -0.20832 0.23832 6 O -0.04000 0.00482 -0.03331 7 O 0.04094 0.00550 -0.03048 8 O -0.01548 -0.54160 -0.02827 9 O -0.00276 0.02946 0.08580 10 O -0.06770 0.08191 0.07079 11 O 0.06781 0.08172 0.06764 12 O 0.00036 -0.41564 0.29938 13 O 0.25153 -0.09878 0.09652 14 O 0.00017 -0.00023 -0.34187 15 O -0.00032 -0.00566 0.51257 16 O -0.45586 0.00745 -0.65927 17 O 0.45606 0.00733 -0.65926 18 O -0.00587 -0.00676 0.06764 19 O 0.00423 -0.06130 0.14718 20 O -0.04021 0.00203 -0.03733 21 O 0.04017 0.00124 -0.03666 22 O 0.01405 -0.14401 0.53953 23 O 0.00533 -0.00740 -0.68124 24 O -0.04070 0.02588 0.03109 25 O 0.03868 0.02252 0.02888 26 O 0.05142 -0.24332 0.29312 27 O -0.03659 -0.24185 0.26033 28 O 0.00071 -0.05481 -0.39445 29 O 0.00042 0.00029 0.47412 30 O -0.45378 -0.00156 -0.66720 31 O 0.45363 -0.00151 -0.66717 32 O -0.00137 -0.00425 -0.07983 33 O 0.00490 0.01173 0.50684 34 O -0.01227 -0.00689 -0.05577 35 O 0.01197 -0.00643 -0.05564 36 O -0.00097 0.00172 0.00567 37 O -0.00147 -0.07180 0.20411 38 O -0.02975 0.01896 0.02669 39 O 0.02503 0.01915 0.02590 40 O 0.00522 0.19262 0.15822 41 O 0.01105 -0.00448 0.00443 42 O 0.01648 0.00559 0.02212 43 O -0.00008 -0.00490 1.42525 44 O 0.00020 0.00524 1.40125 45 O -0.00006 -0.00196 1.41767 46 Ru 0.00016 -0.00453 1.63071 47 Ru 0.00001 0.02636 -2.37626 48 Ru -0.00035 -0.07067 0.35170 49 Ru -0.00288 0.05360 -0.33468 50 Ru -0.00147 -0.06644 -0.17833 51 Ru -0.00044 -0.18757 -0.18293 52 Ru 0.00668 -0.05624 0.01905 53 Ru 0.00081 -0.53779 -0.68083 54 Ru 0.00019 0.00700 1.63689 55 Ru -0.00032 -0.02251 -2.36856 56 Ru 0.00163 -0.00482 0.34365 57 Ru -0.00226 0.07769 -0.24584 58 Ru 0.00075 0.07994 0.21412 59 Ru -0.00332 0.18285 -0.11049 60 Ti 0.00577 0.30420 0.41579 61 Ru 0.00015 0.00284 1.65608 62 Ru 0.00014 -0.00196 -2.38148 63 Ru -0.00115 0.04055 0.41630 64 Ru -0.00231 -0.01276 -0.30749 65 Ru -0.00297 0.15207 -0.43075 66 Ru -0.00293 0.00395 0.02082 67 Ru 0.00538 0.07806 -0.10063 68 O 0.00648 -0.02266 -0.03959 69 O -0.02096 -0.03489 0.41891 70 O -0.00126 -0.13848 0.11725 71 O -0.18978 -0.06785 0.14172 72 Ti 0.00204 0.14793 0.47075 73 Ti -0.00928 1.42365 -1.50485 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O TiO 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 3.197680 -0.006685 20.165054 ( 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 -0.008412 0.047086 23.314738 ( 0.0000, 0.0000, 0.0000) 9 O 3.200313 0.009365 22.710357 ( 0.0000, 0.0000, 0.0000) 10 O 1.250189 1.557798 21.377563 ( 0.0000, 0.0000, 0.0000) 11 O 5.145529 1.557612 21.374181 ( 0.0000, 0.0000, 0.0000) 12 O -0.000965 0.003956 25.810397 ( 0.0000, 0.0000, 0.0000) 13 O 4.465669 1.528286 24.673800 ( 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 3.198560 3.113234 20.182004 ( 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 -0.007335 3.033345 23.376861 ( 0.0000, 0.0000, 0.0000) 23 O 3.200802 3.091385 22.613980 ( 0.0000, 0.0000, 0.0000) 24 O 1.237381 4.672602 21.427623 ( 0.0000, 0.0000, 0.0000) 25 O 5.158518 4.673516 21.425919 ( 0.0000, 0.0000, 0.0000) 26 O 4.489790 4.647072 24.627607 ( 0.0000, 0.0000, 0.0000) 27 O 1.897867 4.646463 24.620905 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197342 6.215169 20.176977 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003210 6.196575 23.451708 ( 0.0000, 0.0000, 0.0000) 37 O 3.197963 6.212327 22.732247 ( 0.0000, 0.0000, 0.0000) 38 O 1.240915 7.761478 21.431305 ( 0.0000, 0.0000, 0.0000) 39 O 5.155015 7.760733 21.429739 ( 0.0000, 0.0000, 0.0000) 40 O -0.001972 6.190366 25.964118 ( 0.0000, 0.0000, 0.0000) 41 O 4.426107 7.776293 24.609041 ( 0.0000, 0.0000, 0.0000) 42 O 1.962129 7.777819 24.604890 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000042 0.025214 21.405705 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198291 1.548844 21.447654 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193691 0.028719 24.870212 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004497 1.465739 24.572531 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000230 3.113574 21.424592 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198327 4.658341 21.459113 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194352 3.127864 24.917144 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000377 6.215942 21.420632 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198465 7.775493 21.458840 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193848 6.203023 24.806457 ( 0.0000, 0.0000, 0.0000) 68 O 3.184540 6.194358 26.494607 ( 0.0000, 0.0000, 0.0000) 69 O 3.192270 3.116063 26.569769 ( 0.0000, 0.0000, 0.0000) 70 O 3.193830 -0.017393 26.555233 ( 0.0000, 0.0000, 0.0000) 71 O 1.924326 1.525993 24.657780 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002909 7.723138 24.882580 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002502 4.862092 24.727552 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:07:48 -1.95 +inf -536.527865 4 1 iter: 2 13:08:49 -1.76 -2.26 -574.553840 37 1 iter: 3 13:09:50 -2.04 -1.38 -536.151819 34 1 iter: 4 13:10:50 -2.63 -2.59 -536.026888 4 1 iter: 5 13:11:51 -3.35 -2.94 -536.002972 3 1 iter: 6 13:12:52 -3.85 -3.00 -535.989608 3 1 iter: 7 13:13:52 -4.21 -3.21 -535.983919 3 1 iter: 8 13:14:53 -4.30 -3.17 -535.992331 2 1 iter: 9 13:15:55 -4.54 -3.14 -535.981964 3 1 iter: 10 13:16:56 -4.39 -3.37 -535.984476 3 1 iter: 11 13:17:55 -4.74 -3.47 -535.984151 3 1 iter: 12 13:18:50 -4.83 -3.37 -535.983899 3 1 iter: 13 13:19:50 -4.96 -3.60 -535.980039 3 1 iter: 14 13:20:51 -5.25 -3.56 -535.983522 2 1 iter: 15 13:21:52 -5.67 -3.65 -535.981422 2 1 iter: 16 13:22:53 -5.96 -4.02 -535.982093 3 1 iter: 17 13:23:53 -6.12 -4.02 -535.981456 3 1 iter: 18 13:24:54 -6.19 -4.02 -535.981747 2 1 iter: 19 13:25:55 -6.31 -4.15 -535.981009 2 1 iter: 20 13:26:56 -6.71 -4.08 -535.981749 2 1 iter: 21 13:27:57 -6.87 -4.19 -535.981344 2 1 iter: 22 13:28:58 -6.78 -4.36 -535.981665 2 1 iter: 23 13:29:58 -6.75 -4.31 -535.981226 2 1 iter: 24 13:30:59 -6.88 -4.54 -535.981536 2 1 iter: 25 13:32:00 -7.05 -4.70 -535.981257 2 1 iter: 26 13:33:01 -7.35 -4.48 -535.981602 2 1 iter: 27 13:34:01 -7.62 -4.65 -535.981423 2 1 Converged after 27 iterations. Dipole moment: (-54.920745, -54.651237, -0.445227) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.583538 Potential: -601.873297 External: +0.000000 XC: -398.651765 Entropy (-ST): -1.699932 Local: +24.810068 -------------------------- Free energy: -536.831389 Extrapolated: -535.981423 Dipole-layer corrected work functions: 5.685921, 7.036701 eV Fermi level: -6.36131 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.45068 0.47310 0 335 -6.43326 0.44833 0 336 -6.41001 0.41294 0 337 -6.29398 0.22518 1 334 -6.42629 0.43797 1 335 -6.40836 0.41034 1 336 -6.35966 0.33059 1 337 -6.31672 0.26022 No gap Forces in eV/Ang: 0 O 0.00032 0.00135 -0.34573 1 O 0.00011 0.01575 0.49435 2 O -0.45902 -0.00654 -0.65529 3 O 0.45927 -0.00647 -0.65530 4 O 0.00007 0.01381 -0.07831 5 O 0.00392 -0.18578 0.21759 6 O -0.04117 0.00545 -0.03081 7 O 0.04205 0.00603 -0.02808 8 O -0.01290 -0.61003 -0.10209 9 O -0.00234 0.02925 0.10679 10 O -0.07694 0.07211 0.08067 11 O 0.07715 0.07150 0.07737 12 O 0.00294 -0.38535 0.30664 13 O 0.07656 -0.03653 0.07205 14 O 0.00015 0.00497 -0.33951 15 O -0.00025 -0.00633 0.51745 16 O -0.45497 0.00811 -0.65907 17 O 0.45517 0.00796 -0.65905 18 O -0.00603 -0.00533 0.02700 19 O 0.00412 -0.04438 0.16947 20 O -0.04121 0.00130 -0.03525 21 O 0.04113 0.00058 -0.03471 22 O 0.01439 -0.16576 0.40876 23 O 0.00326 -0.00387 -0.50102 24 O -0.04465 0.03090 0.03327 25 O 0.04197 0.02772 0.03088 26 O -0.17984 -0.25027 0.25977 27 O 0.16376 -0.26146 0.24474 28 O 0.00072 -0.05226 -0.39330 29 O 0.00042 -0.00000 0.47814 30 O -0.45261 -0.00190 -0.66730 31 O 0.45246 -0.00185 -0.66726 32 O -0.00194 0.00394 -0.08021 33 O 0.00488 0.01166 0.46697 34 O -0.00941 -0.00709 -0.05664 35 O 0.00909 -0.00660 -0.05651 36 O 0.00044 0.25804 -0.30004 37 O -0.00073 -0.06994 0.19398 38 O -0.01025 0.01877 -0.00632 39 O 0.00554 0.01902 -0.00726 40 O 0.00394 0.31862 0.11742 41 O -0.02670 0.00263 0.00083 42 O 0.04984 0.01165 0.01706 43 O -0.00009 -0.00520 1.42784 44 O 0.00022 0.00554 1.40174 45 O -0.00005 -0.00159 1.42003 46 Ru 0.00015 -0.00635 1.62989 47 Ru -0.00004 0.02872 -2.37599 48 Ru -0.00026 -0.07556 0.32801 49 Ru -0.00282 0.05509 -0.32506 50 Ru -0.00206 -0.14349 -0.16053 51 Ru -0.00014 -0.18473 -0.21092 52 Ru 0.01185 -0.16776 0.02494 53 Ru 0.00842 -0.33462 -0.54680 54 Ru 0.00020 0.00803 1.63483 55 Ru -0.00036 -0.02466 -2.36908 56 Ru 0.00137 -0.00428 0.33937 57 Ru -0.00219 0.05314 -0.24770 58 Ru 0.00080 0.04112 0.21914 59 Ru -0.00306 0.18974 -0.13131 60 Ti 0.00823 0.26904 0.33942 61 Ru 0.00015 0.00313 1.65488 62 Ru 0.00013 -0.00254 -2.38602 63 Ru -0.00112 0.04315 0.39826 64 Ru -0.00227 -0.00858 -0.32204 65 Ru -0.00306 0.17127 -0.44179 66 Ru -0.00262 0.00190 0.03674 67 Ru 0.00453 0.09763 -0.08798 68 O 0.00978 -0.02542 -0.03290 69 O -0.02059 -0.04075 0.43438 70 O 0.00077 -0.13492 0.11126 71 O -0.06838 -0.01696 0.12672 72 Ti 0.00602 0.18281 0.55292 73 Ti 0.00065 1.05997 -1.18003 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O Ti O O O O 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 3.197686 -0.006329 20.163287 ( 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 -0.008724 0.035450 23.313641 ( 0.0000, 0.0000, 0.0000) 9 O 3.200269 0.009788 22.711428 ( 0.0000, 0.0000, 0.0000) 10 O 1.248815 1.559151 21.378863 ( 0.0000, 0.0000, 0.0000) 11 O 5.146917 1.558951 21.375407 ( 0.0000, 0.0000, 0.0000) 12 O -0.000912 -0.002656 25.816197 ( 0.0000, 0.0000, 0.0000) 13 O 4.471426 1.525342 24.675840 ( 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 3.198440 3.113120 20.183171 ( 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 -0.007131 3.031698 23.389271 ( 0.0000, 0.0000, 0.0000) 23 O 3.200884 3.091080 22.597480 ( 0.0000, 0.0000, 0.0000) 24 O 1.236379 4.673137 21.428228 ( 0.0000, 0.0000, 0.0000) 25 O 5.159474 4.673985 21.426473 ( 0.0000, 0.0000, 0.0000) 26 O 4.494198 4.643928 24.633706 ( 0.0000, 0.0000, 0.0000) 27 O 1.893200 4.643069 24.626681 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197311 6.215140 20.175199 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003206 6.199244 23.449786 ( 0.0000, 0.0000, 0.0000) 37 O 3.197943 6.211089 22.735672 ( 0.0000, 0.0000, 0.0000) 38 O 1.240872 7.761825 21.431586 ( 0.0000, 0.0000, 0.0000) 39 O 5.154952 7.761086 21.430001 ( 0.0000, 0.0000, 0.0000) 40 O -0.001907 6.192581 25.966160 ( 0.0000, 0.0000, 0.0000) 41 O 4.426591 7.776000 24.608864 ( 0.0000, 0.0000, 0.0000) 42 O 1.962084 7.777710 24.605022 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000016 0.025374 21.402614 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198281 1.546261 21.445162 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193866 0.030191 24.872042 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004375 1.452849 24.559105 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000220 3.115167 21.428226 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198254 4.660821 21.457770 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194507 3.133351 24.928479 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000317 6.218139 21.411330 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198403 7.775641 21.459604 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193956 6.202933 24.805673 ( 0.0000, 0.0000, 0.0000) 68 O 3.184682 6.193949 26.493098 ( 0.0000, 0.0000, 0.0000) 69 O 3.191936 3.115299 26.577977 ( 0.0000, 0.0000, 0.0000) 70 O 3.193817 -0.020278 26.556651 ( 0.0000, 0.0000, 0.0000) 71 O 1.918851 1.523376 24.660836 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002807 7.727880 24.892097 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002520 4.889645 24.698554 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:36:29 -1.92 +inf -536.323877 4 1 iter: 2 13:37:30 -2.09 -2.46 -552.626324 3 1 iter: 3 13:38:29 -2.41 -1.53 -536.181913 4 1 iter: 4 13:39:23 -2.90 -2.75 -536.132819 3 1 iter: 5 13:40:24 -3.62 -2.98 -536.126306 3 1 iter: 6 13:41:25 -4.14 -2.90 -536.102919 3 1 iter: 7 13:42:26 -4.48 -3.20 -536.097885 3 1 iter: 8 13:43:27 -4.69 -3.20 -536.098155 2 1 iter: 9 13:44:28 -4.66 -3.38 -536.097010 2 1 iter: 10 13:45:29 -4.58 -3.44 -536.094544 3 1 iter: 11 13:46:30 -4.76 -3.59 -536.098774 2 1 iter: 12 13:47:32 -5.09 -3.42 -536.093282 3 1 iter: 13 13:48:33 -5.24 -3.55 -536.095733 3 1 iter: 14 13:49:34 -5.64 -3.43 -536.094792 3 1 iter: 15 13:50:35 -5.87 -3.89 -536.095375 2 1 iter: 16 13:51:36 -6.20 -4.04 -536.094967 2 1 iter: 17 13:52:36 -6.22 -4.04 -536.096075 2 1 iter: 18 13:53:37 -6.62 -4.00 -536.095244 2 1 iter: 19 13:54:38 -6.44 -4.15 -536.095915 2 1 iter: 20 13:55:39 -6.35 -4.19 -536.095297 2 1 iter: 21 13:56:41 -6.47 -4.36 -536.095668 2 1 iter: 22 13:57:42 -6.69 -4.28 -536.095230 2 1 iter: 23 13:58:37 -7.18 -4.44 -536.095412 2 1 iter: 24 13:59:35 -7.19 -4.69 -536.095165 2 1 iter: 25 14:00:36 -7.25 -4.67 -536.095408 2 1 iter: 26 14:01:37 -7.47 -4.66 -536.095170 2 1 Converged after 26 iterations. Dipole moment: (-54.919709, -53.304359, -0.454609) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +443.659148 Potential: -604.462412 External: +0.000000 XC: -399.240136 Entropy (-ST): -1.700325 Local: +24.798393 -------------------------- Free energy: -536.945333 Extrapolated: -536.095170 Dipole-layer corrected work functions: 5.686416, 7.065660 eV Fermi level: -6.37604 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.46735 0.47576 0 335 -6.44874 0.44944 0 336 -6.42219 0.40891 0 337 -6.30993 0.22699 1 334 -6.43951 0.43571 1 335 -6.42399 0.41176 1 336 -6.37625 0.33369 1 337 -6.33097 0.25947 Gap: 0.045 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00031 0.00416 -0.34564 1 O 0.00010 0.01760 0.49849 2 O -0.45961 -0.00680 -0.65491 3 O 0.45987 -0.00672 -0.65491 4 O -0.00018 0.01011 -0.06628 5 O 0.00393 -0.16516 0.19712 6 O -0.04236 0.00624 -0.02940 7 O 0.04318 0.00671 -0.02680 8 O -0.00049 -0.62471 -0.14613 9 O -0.00212 0.03051 0.11481 10 O -0.08584 0.05727 0.09251 11 O 0.08613 0.05547 0.08931 12 O 0.00317 -0.31525 0.31432 13 O -0.02896 -0.00709 0.04401 14 O 0.00013 0.00978 -0.33804 15 O -0.00018 -0.00730 0.52253 16 O -0.45543 0.00843 -0.65914 17 O 0.45563 0.00826 -0.65910 18 O -0.00600 -0.00384 -0.02622 19 O 0.00409 -0.02399 0.19089 20 O -0.04222 0.00019 -0.03447 21 O 0.04209 -0.00047 -0.03411 22 O 0.02581 -0.14165 0.29640 23 O -0.01210 -0.01471 -0.32145 24 O -0.04759 0.03168 0.03089 25 O 0.04472 0.02865 0.02818 26 O -0.28365 -0.27658 0.23674 27 O 0.26876 -0.29247 0.24507 28 O 0.00073 -0.04964 -0.39186 29 O 0.00042 -0.00050 0.48286 30 O -0.45277 -0.00214 -0.66773 31 O 0.45263 -0.00209 -0.66769 32 O -0.00246 0.00940 -0.08237 33 O 0.00481 0.01309 0.42822 34 O -0.00683 -0.00707 -0.05873 35 O 0.00651 -0.00654 -0.05863 36 O 0.00027 0.52026 -0.57293 37 O -0.00072 -0.07577 0.18701 38 O 0.01515 0.01664 -0.04438 39 O -0.01972 0.01654 -0.04581 40 O 0.00416 0.37481 0.06588 41 O -0.05529 0.00709 -0.00099 42 O 0.07432 0.01571 0.01243 43 O -0.00009 -0.00467 1.42788 44 O 0.00024 0.00544 1.39959 45 O -0.00005 -0.00165 1.42001 46 Ru 0.00015 -0.00703 1.62972 47 Ru -0.00010 0.03170 -2.38024 48 Ru -0.00018 -0.08092 0.29942 49 Ru -0.00275 0.05853 -0.31849 50 Ru -0.00223 -0.20769 -0.13156 51 Ru 0.00010 -0.16335 -0.21543 52 Ru 0.01184 -0.25996 0.02259 53 Ru 0.01095 -0.09999 -0.38717 54 Ru 0.00020 0.00851 1.63381 55 Ru -0.00041 -0.02773 -2.37386 56 Ru 0.00107 -0.00356 0.33076 57 Ru -0.00210 0.02514 -0.25488 58 Ru 0.00060 -0.00473 0.20694 59 Ru -0.00271 0.17986 -0.13805 60 Ti 0.00589 0.23734 0.28644 61 Ru 0.00015 0.00275 1.65425 62 Ru 0.00012 -0.00279 -2.39407 63 Ru -0.00110 0.04582 0.37483 64 Ru -0.00223 -0.00208 -0.34222 65 Ru -0.00287 0.18053 -0.41318 66 Ru -0.00269 -0.00123 0.05571 67 Ru 0.00299 0.11102 -0.07572 68 O 0.01228 -0.02630 -0.01692 69 O 0.00080 -0.05995 0.43062 70 O 0.00255 -0.13608 0.11489 71 O 0.00845 -0.00548 0.10313 72 Ti 0.01163 0.22723 0.56459 73 Ti 0.00037 0.54567 -0.79162 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O Ti O O O O 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 3.197690 -0.005937 20.161250 ( 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 -0.008897 0.020351 23.311494 ( 0.0000, 0.0000, 0.0000) 9 O 3.200216 0.010361 22.712972 ( 0.0000, 0.0000, 0.0000) 10 O 1.246908 1.560639 21.380739 ( 0.0000, 0.0000, 0.0000) 11 O 5.148842 1.560400 21.377192 ( 0.0000, 0.0000, 0.0000) 12 O -0.000841 -0.009913 25.823771 ( 0.0000, 0.0000, 0.0000) 13 O 4.476835 1.522183 24.677927 ( 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 3.198289 3.113003 20.183734 ( 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 -0.006653 3.030025 23.403025 ( 0.0000, 0.0000, 0.0000) 23 O 3.200698 3.090521 22.579736 ( 0.0000, 0.0000, 0.0000) 24 O 1.235056 4.673827 21.428957 ( 0.0000, 0.0000, 0.0000) 25 O 5.160736 4.674593 21.427132 ( 0.0000, 0.0000, 0.0000) 26 O 4.497845 4.639312 24.641034 ( 0.0000, 0.0000, 0.0000) 27 O 1.889254 4.638047 24.634022 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197262 6.215197 20.172902 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003213 6.207155 23.442624 ( 0.0000, 0.0000, 0.0000) 37 O 3.197917 6.209385 22.739969 ( 0.0000, 0.0000, 0.0000) 38 O 1.241229 7.762238 21.431280 ( 0.0000, 0.0000, 0.0000) 39 O 5.154461 7.761499 21.429662 ( 0.0000, 0.0000, 0.0000) 40 O -0.001815 6.196436 25.967893 ( 0.0000, 0.0000, 0.0000) 41 O 4.426683 7.775721 24.608632 ( 0.0000, 0.0000, 0.0000) 42 O 1.962485 7.777662 24.605138 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000020 0.024344 21.399127 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198272 1.543268 21.441818 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194086 0.030240 24.874179 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004173 1.440684 24.544747 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000211 3.116402 21.432716 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198167 4.663885 21.455871 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194663 3.139839 24.941820 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000244 6.221167 21.400017 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198323 7.775769 21.460888 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194064 6.203198 24.804749 ( 0.0000, 0.0000, 0.0000) 68 O 3.184907 6.193411 26.491564 ( 0.0000, 0.0000, 0.0000) 69 O 3.191903 3.113973 26.588437 ( 0.0000, 0.0000, 0.0000) 70 O 3.193832 -0.023978 26.558656 ( 0.0000, 0.0000, 0.0000) 71 O 1.913282 1.520290 24.664316 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002579 7.734596 24.904402 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002552 4.915825 24.668312 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:04:04 -1.84 +inf -536.938636 3 1 iter: 2 14:05:05 -1.62 -2.18 -587.576564 32 1 iter: 3 14:06:06 -1.88 -1.34 -536.358865 37 1 iter: 4 14:07:07 -2.62 -2.60 -536.227657 3 1 iter: 5 14:08:08 -3.20 -2.99 -536.203964 3 1 iter: 6 14:09:09 -3.81 -3.14 -536.197942 3 1 iter: 7 14:10:09 -4.11 -3.03 -536.194058 2 1 iter: 8 14:11:11 -4.12 -3.12 -536.199730 3 1 iter: 9 14:12:12 -4.58 -3.08 -536.193678 3 1 iter: 10 14:13:12 -4.43 -3.15 -536.194443 3 1 iter: 11 14:14:13 -4.92 -3.36 -536.188897 3 1 iter: 12 14:15:14 -4.72 -3.50 -536.194729 2 1 iter: 13 14:16:15 -4.84 -3.43 -536.189791 2 1 iter: 14 14:17:16 -5.25 -3.85 -536.192062 2 1 iter: 15 14:18:10 -5.66 -3.63 -536.190164 2 1 iter: 16 14:19:09 -6.02 -4.02 -536.190740 2 1 iter: 17 14:20:10 -6.05 -4.01 -536.189994 2 1 iter: 18 14:21:11 -6.33 -4.11 -536.190911 2 1 iter: 19 14:22:12 -6.41 -4.12 -536.189935 2 1 iter: 20 14:23:12 -6.77 -4.11 -536.190460 2 1 iter: 21 14:24:13 -6.83 -4.27 -536.190213 2 1 iter: 22 14:25:13 -6.69 -4.44 -536.190193 2 1 iter: 23 14:26:14 -6.90 -4.46 -536.190252 2 1 iter: 24 14:27:15 -6.96 -4.70 -536.190883 2 1 iter: 25 14:28:16 -7.28 -4.41 -536.190198 2 1 iter: 26 14:29:17 -7.57 -4.62 -536.190437 2 1 Converged after 26 iterations. Dipole moment: (-54.949849, -51.358649, -0.466454) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +446.215815 Potential: -606.611224 External: +0.000000 XC: -399.733448 Entropy (-ST): -1.698649 Local: +24.787745 -------------------------- Free energy: -537.039761 Extrapolated: -536.190437 Dipole-layer corrected work functions: 5.685297, 7.100479 eV Fermi level: -6.39289 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.48636 0.47869 0 335 -6.46610 0.45019 0 336 -6.43642 0.40476 0 337 -6.32835 0.22935 1 334 -6.45636 0.43570 1 335 -6.43987 0.41022 1 336 -6.39514 0.33709 1 337 -6.34729 0.25862 Gap: 0.048 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00030 0.00977 -0.34482 1 O 0.00011 0.01894 0.50171 2 O -0.45911 -0.00725 -0.65383 3 O 0.45938 -0.00716 -0.65381 4 O -0.00044 -0.00031 -0.04231 5 O 0.00393 -0.14802 0.16813 6 O -0.04323 0.00688 -0.02647 7 O 0.04396 0.00723 -0.02407 8 O -0.01632 -0.54972 -0.16954 9 O -0.00164 0.02724 0.10841 10 O -0.09015 0.03692 0.09971 11 O 0.08908 0.03392 0.09811 12 O -0.00126 -0.15813 0.32735 13 O -0.11692 0.01609 0.02117 14 O 0.00013 0.01256 -0.33577 15 O -0.00009 -0.00796 0.52643 16 O -0.45466 0.00916 -0.65845 17 O 0.45486 0.00898 -0.65840 18 O -0.00526 0.00135 -0.08193 19 O 0.00399 -0.00196 0.22110 20 O -0.04260 -0.00077 -0.03190 21 O 0.04244 -0.00139 -0.03176 22 O 0.00447 -0.07170 0.11025 23 O -0.01729 0.00902 -0.11816 24 O -0.05025 0.03101 0.02573 25 O 0.04659 0.02797 0.02317 26 O -0.34516 -0.24112 0.15520 27 O 0.35753 -0.24950 0.17506 28 O 0.00071 -0.04864 -0.38928 29 O 0.00043 -0.00051 0.48729 30 O -0.45173 -0.00262 -0.66736 31 O 0.45159 -0.00257 -0.66732 32 O -0.00241 0.01968 -0.07774 33 O 0.00468 0.01450 0.34729 34 O -0.00303 -0.00700 -0.05877 35 O 0.00273 -0.00641 -0.05873 36 O 0.00073 0.78372 -0.83121 37 O -0.00117 -0.07907 0.17359 38 O 0.05181 0.01530 -0.09327 39 O -0.05561 0.01508 -0.09503 40 O 0.00247 0.36503 -0.04444 41 O -0.08877 0.01190 -0.00264 42 O 0.10118 0.01864 0.00586 43 O -0.00008 -0.00473 1.43290 44 O 0.00024 0.00554 1.40222 45 O -0.00003 -0.00132 1.42508 46 Ru 0.00014 -0.00803 1.62929 47 Ru -0.00014 0.03457 -2.37562 48 Ru -0.00015 -0.08911 0.26893 49 Ru -0.00263 0.06304 -0.30913 50 Ru -0.00186 -0.24749 -0.09650 51 Ru -0.00006 -0.14024 -0.20366 52 Ru 0.01035 -0.32080 0.04669 53 Ru 0.00914 0.03799 -0.21315 54 Ru 0.00020 0.00921 1.63253 55 Ru -0.00044 -0.03066 -2.37044 56 Ru 0.00073 -0.00152 0.32313 57 Ru -0.00195 -0.00463 -0.26253 58 Ru 0.00076 -0.03782 0.19687 59 Ru -0.00269 0.16279 -0.13305 60 Ti 0.00414 0.17920 0.24842 61 Ru 0.00015 0.00254 1.65315 62 Ru 0.00008 -0.00317 -2.39392 63 Ru -0.00113 0.04943 0.34898 64 Ru -0.00216 0.00462 -0.36613 65 Ru -0.00257 0.17609 -0.33386 66 Ru -0.00278 -0.00568 0.07378 67 Ru 0.00195 0.10562 -0.04658 68 O 0.01424 -0.02746 -0.00843 69 O 0.01704 -0.05608 0.40216 70 O 0.00414 -0.12779 0.09870 71 O 0.09664 0.02235 0.07111 72 Ti 0.01093 0.23173 0.53173 73 Ti -0.00786 0.14628 -0.28682 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O Ti O O O O 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 3.197690 -0.005625 20.159030 ( 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 -0.009440 0.001602 23.308092 ( 0.0000, 0.0000, 0.0000) 9 O 3.200154 0.011089 22.715056 ( 0.0000, 0.0000, 0.0000) 10 O 1.244255 1.562257 21.383439 ( 0.0000, 0.0000, 0.0000) 11 O 5.151492 1.561942 21.379803 ( 0.0000, 0.0000, 0.0000) 12 O -0.000836 -0.016636 25.834252 ( 0.0000, 0.0000, 0.0000) 13 O 4.481826 1.518714 24.680183 ( 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 3.198103 3.112953 20.183319 ( 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 -0.006417 3.029027 23.417165 ( 0.0000, 0.0000, 0.0000) 23 O 3.200326 3.090296 22.560857 ( 0.0000, 0.0000, 0.0000) 24 O 1.233249 4.674738 21.429836 ( 0.0000, 0.0000, 0.0000) 25 O 5.162444 4.675396 21.427920 ( 0.0000, 0.0000, 0.0000) 26 O 4.500548 4.633512 24.649060 ( 0.0000, 0.0000, 0.0000) 27 O 1.886714 4.631862 24.642314 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197198 6.215488 20.169948 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003219 6.223161 23.427551 ( 0.0000, 0.0000, 0.0000) 37 O 3.197872 6.206998 22.745554 ( 0.0000, 0.0000, 0.0000) 38 O 1.242393 7.762772 21.429852 ( 0.0000, 0.0000, 0.0000) 39 O 5.153137 7.762030 21.428182 ( 0.0000, 0.0000, 0.0000) 40 O -0.001719 6.201851 25.968065 ( 0.0000, 0.0000, 0.0000) 41 O 4.426012 7.775494 24.608333 ( 0.0000, 0.0000, 0.0000) 42 O 1.963692 7.777707 24.605210 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000063 0.021755 21.395093 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198259 1.539531 21.437314 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194353 0.028394 24.877253 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003936 1.427917 24.529221 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000196 3.117328 21.438675 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198053 4.667855 21.453232 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194836 3.147398 24.958279 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000152 6.225323 21.386569 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198215 7.775835 21.462941 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194187 6.203793 24.803871 ( 0.0000, 0.0000, 0.0000) 68 O 3.185254 6.192658 26.489862 ( 0.0000, 0.0000, 0.0000) 69 O 3.192195 3.112261 26.601972 ( 0.0000, 0.0000, 0.0000) 70 O 3.193887 -0.028749 26.561214 ( 0.0000, 0.0000, 0.0000) 71 O 1.908064 1.517004 24.668275 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002288 7.743446 24.920326 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002767 4.942356 24.638378 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:31:45 -1.75 +inf -536.305257 3 1 iter: 2 14:32:45 -2.37 -2.69 -540.048125 3 1 iter: 3 14:33:46 -2.83 -1.85 -536.308417 3 1 iter: 4 14:34:47 -3.46 -2.86 -536.285021 2 1 iter: 5 14:35:48 -3.70 -3.06 -536.268972 3 1 iter: 6 14:36:49 -4.17 -3.05 -536.273695 3 1 iter: 7 14:37:50 -4.41 -3.16 -536.278962 3 1 iter: 8 14:38:50 -4.44 -3.22 -536.269410 2 1 iter: 9 14:39:44 -4.68 -3.19 -536.270421 2 1 iter: 10 14:40:44 -4.76 -3.49 -536.269587 2 1 iter: 11 14:41:45 -4.90 -3.49 -536.269557 3 1 iter: 12 14:42:46 -5.25 -3.79 -536.272405 3 1 iter: 13 14:43:47 -5.64 -3.78 -536.272402 3 1 iter: 14 14:44:48 -6.04 -3.76 -536.270126 2 1 iter: 15 14:45:49 -6.14 -3.78 -536.271848 2 1 iter: 16 14:46:49 -6.16 -3.85 -536.270613 2 1 iter: 17 14:47:51 -6.01 -4.10 -536.271003 2 1 iter: 18 14:48:52 -6.30 -4.17 -536.271425 2 1 iter: 19 14:49:52 -6.42 -4.20 -536.270864 2 1 iter: 20 14:50:53 -6.57 -4.29 -536.270669 2 1 iter: 21 14:51:54 -6.82 -4.49 -536.271032 2 1 iter: 22 14:52:55 -7.16 -4.39 -536.270497 2 1 iter: 23 14:53:56 -7.67 -4.50 -536.270711 2 1 Converged after 23 iterations. Dipole moment: (-54.939242, -48.769318, -0.476217) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +448.202882 Potential: -608.294658 External: +0.000000 XC: -400.114412 Entropy (-ST): -1.696487 Local: +24.783720 -------------------------- Free energy: -537.118954 Extrapolated: -536.270711 Dipole-layer corrected work functions: 5.685470, 7.130271 eV Fermi level: -6.40787 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.50344 0.48151 0 335 -6.48245 0.45218 0 336 -6.44749 0.39851 0 337 -6.34463 0.23131 1 334 -6.47187 0.43651 1 335 -6.45193 0.40560 1 336 -6.41138 0.33919 1 337 -6.36187 0.25799 Gap: 0.049 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00029 0.01736 -0.34575 1 O 0.00012 0.02037 0.50441 2 O -0.46017 -0.00777 -0.65261 3 O 0.46048 -0.00767 -0.65257 4 O -0.00072 -0.01072 -0.01282 5 O 0.00397 -0.13408 0.13625 6 O -0.04424 0.00731 -0.02439 7 O 0.04489 0.00755 -0.02219 8 O 0.02757 -0.48912 -0.10760 9 O -0.00158 0.01798 0.09068 10 O -0.09626 0.01895 0.10619 11 O 0.09298 0.01463 0.10588 12 O -0.00078 -0.05911 0.35036 13 O -0.17881 0.02218 0.01138 14 O 0.00010 0.01320 -0.33384 15 O 0.00000 -0.00856 0.52885 16 O -0.45540 0.01010 -0.65760 17 O 0.45559 0.00988 -0.65752 18 O -0.00425 0.00651 -0.13184 19 O 0.00412 0.02101 0.25297 20 O -0.04304 -0.00179 -0.03068 21 O 0.04281 -0.00238 -0.03077 22 O -0.01982 -0.04722 -0.03512 23 O -0.01663 0.02010 0.07015 24 O -0.05247 0.02559 0.01664 25 O 0.04841 0.02301 0.01388 26 O -0.32137 -0.17352 0.12454 27 O 0.34885 -0.17171 0.11776 28 O 0.00073 -0.04800 -0.38889 29 O 0.00046 -0.00039 0.49129 30 O -0.45209 -0.00322 -0.66683 31 O 0.45197 -0.00317 -0.66680 32 O -0.00155 0.02850 -0.06385 33 O 0.00454 0.01510 0.24943 34 O 0.00096 -0.00654 -0.06030 35 O -0.00122 -0.00588 -0.06032 36 O -0.00215 0.88338 -0.89933 37 O -0.00178 -0.07307 0.15836 38 O 0.09308 0.01601 -0.15074 39 O -0.09550 0.01502 -0.15278 40 O -0.00002 0.31677 -0.13653 41 O -0.10135 0.01641 0.00687 42 O 0.10383 0.02125 0.00925 43 O -0.00006 -0.00503 1.43374 44 O 0.00023 0.00548 1.40080 45 O 0.00000 -0.00064 1.42633 46 Ru 0.00014 -0.00888 1.63095 47 Ru -0.00019 0.03781 -2.37851 48 Ru -0.00015 -0.09948 0.23123 49 Ru -0.00254 0.07224 -0.30180 50 Ru -0.00208 -0.26125 -0.05957 51 Ru -0.00027 -0.07004 -0.16395 52 Ru 0.00910 -0.34749 0.04971 53 Ru 0.00614 0.17648 -0.00775 54 Ru 0.00020 0.00979 1.63314 55 Ru -0.00048 -0.03421 -2.37468 56 Ru 0.00031 0.00207 0.30774 57 Ru -0.00183 -0.03854 -0.27566 58 Ru 0.00002 -0.05745 0.15716 59 Ru -0.00269 0.10672 -0.11367 60 Ti -0.00005 0.07285 0.16185 61 Ru 0.00016 0.00225 1.65377 62 Ru 0.00002 -0.00338 -2.40145 63 Ru -0.00122 0.05365 0.31550 64 Ru -0.00219 0.01307 -0.40021 65 Ru -0.00222 0.14182 -0.18718 66 Ru -0.00205 -0.01514 0.08909 67 Ru 0.00177 0.09888 -0.03722 68 O 0.01601 -0.03106 0.02195 69 O -0.00608 -0.05309 0.46762 70 O 0.00227 -0.10739 0.09870 71 O 0.17911 0.04644 0.04756 72 Ti 0.00682 0.20920 0.40670 73 Ti 0.00530 -0.31774 0.20626 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O Ti O O O O Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197680 -0.005471 20.156498 ( 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 -0.009124 -0.025968 23.304106 ( 0.0000, 0.0000, 0.0000) 9 O 3.200059 0.012027 22.718167 ( 0.0000, 0.0000, 0.0000) 10 O 1.239886 1.564281 21.387959 ( 0.0000, 0.0000, 0.0000) 11 O 5.155789 1.563806 21.384225 ( 0.0000, 0.0000, 0.0000) 12 O -0.000826 -0.024339 25.851401 ( 0.0000, 0.0000, 0.0000) 13 O 4.486336 1.514271 24.683159 ( 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 3.197843 3.113032 20.180965 ( 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 -0.006705 3.027861 23.433370 ( 0.0000, 0.0000, 0.0000) 23 O 3.199713 3.090386 22.539194 ( 0.0000, 0.0000, 0.0000) 24 O 1.230398 4.676031 21.430963 ( 0.0000, 0.0000, 0.0000) 25 O 5.165126 4.676531 21.428901 ( 0.0000, 0.0000, 0.0000) 26 O 4.502692 4.625663 24.660188 ( 0.0000, 0.0000, 0.0000) 27 O 1.885316 4.623718 24.653219 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197118 6.216241 20.165783 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003309 6.252346 23.400198 ( 0.0000, 0.0000, 0.0000) 37 O 3.197786 6.203352 22.754002 ( 0.0000, 0.0000, 0.0000) 38 O 1.245359 7.763634 21.425800 ( 0.0000, 0.0000, 0.0000) 39 O 5.149963 7.762865 21.424039 ( 0.0000, 0.0000, 0.0000) 40 O -0.001631 6.210261 25.965641 ( 0.0000, 0.0000, 0.0000) 41 O 4.424197 7.775391 24.608197 ( 0.0000, 0.0000, 0.0000) 42 O 1.966066 7.777976 24.605481 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000140 0.016197 21.389824 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198234 1.535262 21.430792 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194746 0.022946 24.881695 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003637 1.414221 24.511805 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000191 3.117907 21.447157 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197880 4.672948 21.449201 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194987 3.156166 24.979984 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000018 6.231302 21.369960 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198068 7.775632 21.466586 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194363 6.205273 24.802450 ( 0.0000, 0.0000, 0.0000) 68 O 3.185865 6.191354 26.488385 ( 0.0000, 0.0000, 0.0000) 69 O 3.192089 3.109639 26.624946 ( 0.0000, 0.0000, 0.0000) 70 O 3.193936 -0.035573 26.565492 ( 0.0000, 0.0000, 0.0000) 71 O 1.903681 1.513333 24.673549 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001938 7.756264 24.942134 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002773 4.968052 24.608043 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:56:24 -1.56 +inf -536.533949 3 1 iter: 2 14:57:24 -1.90 -2.39 -553.920747 3 1 iter: 3 14:58:23 -2.21 -1.51 -536.525811 4 1 iter: 4 14:59:23 -2.86 -2.59 -536.430029 4 1 iter: 5 15:00:23 -3.48 -2.70 -536.395048 3 1 iter: 6 15:01:25 -3.72 -2.85 -536.366155 3 1 iter: 7 15:02:25 -4.03 -2.97 -536.351151 2 1 iter: 8 15:03:26 -4.19 -3.16 -536.372366 3 1 iter: 9 15:04:27 -4.14 -3.00 -536.347796 3 1 iter: 10 15:05:28 -4.52 -3.08 -536.353677 3 1 iter: 11 15:06:29 -4.70 -3.22 -536.346737 2 1 iter: 12 15:07:30 -4.67 -3.31 -536.344395 3 1 iter: 13 15:08:30 -4.73 -3.22 -536.346059 3 1 iter: 14 15:09:31 -5.25 -3.62 -536.346618 2 1 iter: 15 15:10:32 -5.78 -3.86 -536.346204 2 1 iter: 16 15:11:33 -5.66 -3.83 -536.348068 2 1 iter: 17 15:12:34 -6.07 -3.83 -536.347065 2 1 iter: 18 15:13:35 -6.12 -4.06 -536.346634 2 1 iter: 19 15:14:37 -5.97 -4.09 -536.347969 3 1 iter: 20 15:15:38 -6.25 -4.00 -536.347254 2 1 iter: 21 15:16:38 -6.57 -4.27 -536.346686 2 1 iter: 22 15:17:39 -6.89 -4.27 -536.347258 2 1 iter: 23 15:18:40 -7.06 -4.34 -536.347036 2 1 iter: 24 15:19:41 -6.99 -4.63 -536.346771 2 1 iter: 25 15:20:36 -7.35 -4.71 -536.347044 2 1 iter: 26 15:21:34 -7.58 -4.75 -536.346863 2 1 Converged after 26 iterations. Dipole moment: (-54.952940, -44.638708, -0.487957) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +448.741229 Potential: -608.839168 External: +0.000000 XC: -400.195065 Entropy (-ST): -1.692013 Local: +24.792147 -------------------------- Free energy: -537.192869 Extrapolated: -536.346863 Dipole-layer corrected work functions: 5.685873, 7.166293 eV Fermi level: -6.42608 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.52209 0.48209 0 335 -6.50306 0.45564 0 336 -6.46075 0.39055 0 337 -6.36431 0.23353 1 334 -6.48989 0.43621 1 335 -6.46647 0.39975 1 336 -6.43040 0.34054 1 337 -6.37999 0.25784 Gap: 0.050 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00030 0.03001 -0.34752 1 O 0.00015 0.02260 0.50682 2 O -0.46026 -0.00846 -0.65306 3 O 0.46059 -0.00836 -0.65298 4 O -0.00111 -0.02212 0.02745 5 O 0.00376 -0.12264 0.09157 6 O -0.04496 0.00671 -0.02338 7 O 0.04549 0.00680 -0.02154 8 O 0.00670 -0.33148 -0.02074 9 O -0.00238 0.01038 0.05308 10 O -0.07579 -0.01499 0.10693 11 O 0.06920 -0.01471 0.10894 12 O -0.00055 0.17973 0.38094 13 O -0.24261 0.03391 -0.00242 14 O 0.00007 0.00918 -0.33335 15 O 0.00012 -0.00945 0.52888 16 O -0.45493 0.01116 -0.65850 17 O 0.45510 0.01094 -0.65839 18 O -0.00255 0.01490 -0.18160 19 O 0.00439 0.04354 0.29364 20 O -0.04239 -0.00222 -0.03145 21 O 0.04211 -0.00276 -0.03186 22 O -0.00375 0.00549 -0.17564 23 O -0.00383 0.01813 0.23416 24 O -0.04392 0.01846 0.00300 25 O 0.04030 0.01681 0.00051 26 O -0.19093 -0.05263 0.08161 27 O 0.20422 -0.07191 0.08622 28 O 0.00070 -0.04959 -0.38711 29 O 0.00049 -0.00026 0.49545 30 O -0.45105 -0.00374 -0.66834 31 O 0.45094 -0.00369 -0.66831 32 O 0.00017 0.03140 -0.01863 33 O 0.00435 0.01155 0.09370 34 O 0.00598 -0.00544 -0.06329 35 O -0.00620 -0.00470 -0.06343 36 O 0.00562 0.69817 -0.57759 37 O -0.00119 -0.06271 0.10067 38 O 0.13567 0.01492 -0.21248 39 O -0.13474 0.01391 -0.21395 40 O -0.00374 0.13996 -0.23121 41 O -0.09534 0.02047 0.02464 42 O 0.08218 0.02004 0.01925 43 O -0.00003 -0.00528 1.43666 44 O 0.00019 0.00475 1.40130 45 O 0.00005 0.00060 1.43053 46 Ru 0.00014 -0.00860 1.62937 47 Ru -0.00024 0.04139 -2.38210 48 Ru -0.00023 -0.11637 0.18705 49 Ru -0.00244 0.08635 -0.29392 50 Ru -0.00068 -0.22113 0.00540 51 Ru -0.00162 0.01427 -0.08000 52 Ru 0.00678 -0.29881 0.07450 53 Ru 0.00465 0.21138 0.20698 54 Ru 0.00020 0.00959 1.63030 55 Ru -0.00048 -0.03948 -2.37957 56 Ru -0.00012 0.00833 0.28138 57 Ru -0.00177 -0.07278 -0.29345 58 Ru -0.00258 -0.05442 0.09307 59 Ru -0.00245 0.04034 -0.07200 60 Ti 0.00181 -0.14233 0.18532 61 Ru 0.00017 0.00172 1.64998 62 Ru -0.00008 -0.00240 -2.40941 63 Ru -0.00130 0.06146 0.27294 64 Ru -0.00204 0.02052 -0.44594 65 Ru -0.00133 0.09130 0.03287 66 Ru -0.00161 -0.02845 0.08713 67 Ru 0.00331 0.07912 -0.00226 68 O 0.01576 -0.03981 0.03900 69 O -0.00138 -0.04504 0.27276 70 O -0.00967 -0.04572 0.07443 71 O 0.24627 0.05356 0.02791 72 Ti -0.00126 0.13446 0.08643 73 Ti 0.00656 -0.47734 0.18651 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O Ti O O O O Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197653 -0.005746 20.155198 ( 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 -0.009021 -0.051226 23.301639 ( 0.0000, 0.0000, 0.0000) 9 O 3.199939 0.012857 22.721006 ( 0.0000, 0.0000, 0.0000) 10 O 1.235546 1.565418 21.393075 ( 0.0000, 0.0000, 0.0000) 11 O 5.159948 1.564869 21.389311 ( 0.0000, 0.0000, 0.0000) 12 O -0.000824 -0.025826 25.870872 ( 0.0000, 0.0000, 0.0000) 13 O 4.486374 1.511154 24.685461 ( 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 3.197616 3.113383 20.176204 ( 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 -0.006807 3.027559 23.443067 ( 0.0000, 0.0000, 0.0000) 23 O 3.199303 3.090695 22.525933 ( 0.0000, 0.0000, 0.0000) 24 O 1.227582 4.677248 21.431781 ( 0.0000, 0.0000, 0.0000) 25 O 5.167762 4.677607 21.429569 ( 0.0000, 0.0000, 0.0000) 26 O 4.503635 4.619787 24.669981 ( 0.0000, 0.0000, 0.0000) 27 O 1.885012 4.617112 24.662995 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197074 6.217287 20.162621 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003230 6.282862 23.374337 ( 0.0000, 0.0000, 0.0000) 37 O 3.197705 6.199633 22.761685 ( 0.0000, 0.0000, 0.0000) 38 O 1.249978 7.764535 21.419073 ( 0.0000, 0.0000, 0.0000) 39 O 5.145223 7.763730 21.417225 ( 0.0000, 0.0000, 0.0000) 40 O -0.001645 6.216906 25.959689 ( 0.0000, 0.0000, 0.0000) 41 O 4.421573 7.775621 24.608630 ( 0.0000, 0.0000, 0.0000) 42 O 1.968816 7.778450 24.606098 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000196 0.009244 21.386183 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198177 1.532792 21.425275 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195127 0.015154 24.886469 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003352 1.405738 24.502202 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000250 3.117803 21.454713 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197708 4.676989 21.445379 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195157 3.159235 25.000571 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000100 6.236880 21.359147 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197930 7.774946 21.470653 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194570 6.207379 24.801494 ( 0.0000, 0.0000, 0.0000) 68 O 3.186568 6.189664 26.487940 ( 0.0000, 0.0000, 0.0000) 69 O 3.192027 3.106992 26.645305 ( 0.0000, 0.0000, 0.0000) 70 O 3.193714 -0.041109 26.569841 ( 0.0000, 0.0000, 0.0000) 71 O 1.903879 1.511052 24.678091 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001766 7.767600 24.957559 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002684 4.982212 24.584410 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:23:50 -1.73 +inf -536.870830 3 1 iter: 2 15:24:51 -1.64 -2.22 -578.536033 3 1 iter: 3 15:25:52 -2.09 -1.31 -540.432015 3 1 iter: 4 15:26:52 -2.13 -1.86 -536.601896 3 1 iter: 5 15:27:52 -3.00 -2.51 -536.524112 4 1 iter: 6 15:28:53 -3.56 -2.64 -536.455637 3 1 iter: 7 15:29:54 -3.36 -2.88 -536.425992 3 1 iter: 8 15:30:55 -3.89 -2.65 -536.427108 3 1 iter: 9 15:31:56 -4.07 -2.93 -536.394314 2 1 iter: 10 15:32:56 -4.17 -3.25 -536.392022 2 1 iter: 11 15:33:57 -4.56 -3.34 -536.391467 3 1 iter: 12 15:34:57 -4.72 -3.38 -536.390767 3 1 iter: 13 15:35:58 -4.71 -3.36 -536.387416 3 1 iter: 14 15:36:58 -4.93 -3.59 -536.410921 3 1 iter: 15 15:37:59 -4.77 -3.04 -536.387652 3 1 iter: 16 15:39:00 -5.29 -3.45 -536.388113 2 1 iter: 17 15:40:01 -5.53 -3.77 -536.387858 2 1 iter: 18 15:41:02 -5.84 -3.76 -536.388935 3 1 iter: 19 15:42:03 -6.17 -3.85 -536.388964 2 1 iter: 20 15:43:04 -5.94 -4.13 -536.389637 2 1 iter: 21 15:44:05 -6.46 -4.19 -536.388770 2 1 iter: 22 15:45:06 -6.11 -4.11 -536.390034 2 1 iter: 23 15:46:02 -6.59 -4.13 -536.389485 2 1 iter: 24 15:47:00 -6.81 -4.40 -536.389877 2 1 iter: 25 15:48:00 -6.98 -4.31 -536.389787 2 1 iter: 26 15:49:02 -7.01 -4.25 -536.389466 2 1 iter: 27 15:50:02 -6.99 -4.62 -536.389240 2 1 iter: 28 15:51:03 -7.69 -4.61 -536.389444 2 1 Converged after 28 iterations. Dipole moment: (-54.967383, -40.952445, -0.496395) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +447.632823 Potential: -608.019589 External: +0.000000 XC: -399.971966 Entropy (-ST): -1.686971 Local: +24.812773 -------------------------- Free energy: -537.232930 Extrapolated: -536.389444 Dipole-layer corrected work functions: 5.685977, 7.191997 eV Fermi level: -6.43899 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53420 0.48102 0 335 -6.51844 0.45920 0 336 -6.47046 0.38536 0 337 -6.37833 0.23522 1 334 -6.50126 0.43389 1 335 -6.47750 0.39674 1 336 -6.44340 0.34068 1 337 -6.39347 0.25875 Gap: 0.050 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00028 0.04034 -0.34980 1 O 0.00016 0.02522 0.50844 2 O -0.46055 -0.00886 -0.65259 3 O 0.46090 -0.00876 -0.65248 4 O -0.00119 -0.01904 0.05318 5 O 0.00367 -0.11699 0.06018 6 O -0.04510 0.00465 -0.02351 7 O 0.04550 0.00461 -0.02203 8 O -0.00728 -0.11785 0.09108 9 O -0.00328 0.00447 0.00527 10 O -0.03895 -0.06067 0.10696 11 O 0.03162 -0.05008 0.10574 12 O -0.00238 0.30074 0.32504 13 O -0.22034 0.00882 -0.00897 14 O 0.00005 0.00282 -0.33490 15 O 0.00020 -0.01036 0.52527 16 O -0.45474 0.01168 -0.65841 17 O 0.45490 0.01146 -0.65828 18 O -0.00199 0.02125 -0.17841 19 O 0.00439 0.05354 0.32716 20 O -0.04083 -0.00123 -0.03399 21 O 0.04048 -0.00168 -0.03465 22 O 0.00594 0.04434 -0.29071 23 O 0.00522 0.06024 0.30509 24 O -0.02710 0.01105 -0.00492 25 O 0.02521 0.01102 -0.00236 26 O -0.03760 0.03734 0.03119 27 O 0.05497 0.02519 0.02834 28 O 0.00067 -0.05208 -0.38568 29 O 0.00049 -0.00075 0.49809 30 O -0.45068 -0.00395 -0.66882 31 O 0.45059 -0.00390 -0.66879 32 O 0.00154 0.01858 0.02376 33 O 0.00413 0.00306 -0.03516 34 O 0.00927 -0.00386 -0.06655 35 O -0.00946 -0.00309 -0.06679 36 O -0.00453 0.34949 -0.08477 37 O -0.00069 -0.07591 0.02635 38 O 0.13725 0.01344 -0.22097 39 O -0.13755 0.01326 -0.21879 40 O 0.00036 -0.03094 -0.31835 41 O -0.05853 0.01784 0.04162 42 O 0.03760 0.01133 0.02906 43 O -0.00000 -0.00559 1.43955 44 O 0.00017 0.00386 1.40257 45 O 0.00008 0.00185 1.43540 46 Ru 0.00014 -0.00738 1.62889 47 Ru -0.00029 0.04398 -2.38345 48 Ru -0.00027 -0.13342 0.16226 49 Ru -0.00224 0.10034 -0.28545 50 Ru -0.00067 -0.11703 0.05708 51 Ru -0.00287 0.07556 0.02183 52 Ru 0.00169 -0.14786 0.08552 53 Ru 0.00344 0.12835 0.31863 54 Ru 0.00020 0.00884 1.62895 55 Ru -0.00050 -0.04456 -2.38184 56 Ru -0.00045 0.01467 0.24622 57 Ru -0.00162 -0.09186 -0.30282 58 Ru -0.00391 -0.03291 0.01313 59 Ru -0.00182 -0.02190 -0.01556 60 Ti 0.00501 -0.28465 0.15578 61 Ru 0.00018 0.00105 1.64719 62 Ru -0.00016 -0.00041 -2.41260 63 Ru -0.00125 0.07049 0.24321 64 Ru -0.00193 0.02332 -0.47962 65 Ru -0.00028 0.04672 0.14106 66 Ru -0.00077 -0.02863 0.05325 67 Ru 0.00113 0.00939 0.05292 68 O 0.01371 -0.04563 0.03987 69 O 0.01824 -0.03881 0.27034 70 O -0.01190 -0.01537 0.08383 71 O 0.21343 0.01589 0.01158 72 Ti -0.00493 0.15137 -0.16277 73 Ti 0.01021 -0.31871 0.12952 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O Ti O O O O Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197618 -0.006215 20.155599 ( 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 -0.009133 -0.065197 23.302406 ( 0.0000, 0.0000, 0.0000) 9 O 3.199817 0.013345 22.722438 ( 0.0000, 0.0000, 0.0000) 10 O 1.232804 1.564782 21.397549 ( 0.0000, 0.0000, 0.0000) 11 O 5.162464 1.564417 21.393739 ( 0.0000, 0.0000, 0.0000) 12 O -0.000872 -0.020931 25.886226 ( 0.0000, 0.0000, 0.0000) 13 O 4.482301 1.509839 24.686390 ( 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 3.197471 3.113958 20.170649 ( 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 -0.006721 3.028222 23.442050 ( 0.0000, 0.0000, 0.0000) 23 O 3.199215 3.092091 22.525438 ( 0.0000, 0.0000, 0.0000) 24 O 1.225764 4.678025 21.432076 ( 0.0000, 0.0000, 0.0000) 25 O 5.169462 4.678319 21.429852 ( 0.0000, 0.0000, 0.0000) 26 O 4.503432 4.617643 24.675174 ( 0.0000, 0.0000, 0.0000) 27 O 1.885877 4.614423 24.668090 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197084 6.218102 20.161630 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003309 6.303111 23.361497 ( 0.0000, 0.0000, 0.0000) 37 O 3.197654 6.196367 22.765804 ( 0.0000, 0.0000, 0.0000) 38 O 1.254693 7.765225 21.411744 ( 0.0000, 0.0000, 0.0000) 39 O 5.140441 7.764401 21.409903 ( 0.0000, 0.0000, 0.0000) 40 O -0.001629 6.219337 25.950820 ( 0.0000, 0.0000, 0.0000) 41 O 4.419280 7.776074 24.609674 ( 0.0000, 0.0000, 0.0000) 42 O 1.970778 7.778890 24.606991 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000237 0.003815 21.385506 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198094 1.532995 21.423100 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195330 0.008750 24.890216 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003155 1.403907 24.503548 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000354 3.117214 21.458535 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197594 4.678527 21.443271 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195340 3.155251 25.013114 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000160 6.240445 21.356721 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197851 7.774083 21.473494 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194686 6.208576 24.801977 ( 0.0000, 0.0000, 0.0000) 68 O 3.187158 6.187984 26.488559 ( 0.0000, 0.0000, 0.0000) 69 O 3.192374 3.105005 26.660323 ( 0.0000, 0.0000, 0.0000) 70 O 3.193385 -0.044023 26.573669 ( 0.0000, 0.0000, 0.0000) 71 O 1.907945 1.510249 24.680478 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001784 7.775813 24.961550 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002448 4.983914 24.574982 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:53:19 -2.21 +inf -537.336470 3 1 iter: 2 15:54:20 -1.43 -2.08 -614.036856 35 1 iter: 3 15:55:20 -1.90 -1.20 -545.167393 36 1 iter: 4 15:56:20 -1.84 -1.68 -536.776508 4 1 iter: 5 15:57:21 -2.68 -2.36 -536.621454 4 1 iter: 6 15:58:22 -3.25 -2.52 -536.512621 3 1 iter: 7 15:59:22 -3.04 -2.80 -536.530636 3 1 iter: 8 16:00:23 -3.65 -2.50 -536.448018 3 1 iter: 9 16:01:24 -3.92 -3.11 -536.417804 3 1 iter: 10 16:02:25 -4.20 -3.40 -536.418521 3 1 iter: 11 16:03:26 -4.38 -3.44 -536.425261 3 1 iter: 12 16:04:26 -4.71 -3.29 -536.422297 3 1 iter: 13 16:05:27 -5.01 -3.51 -536.420050 3 1 iter: 14 16:06:23 -5.11 -3.55 -536.424191 3 1 iter: 15 16:07:19 -4.97 -3.38 -536.416547 3 1 iter: 16 16:08:20 -5.02 -3.48 -536.416910 2 1 iter: 17 16:09:20 -5.45 -3.65 -536.416975 2 1 iter: 18 16:10:21 -5.75 -3.77 -536.417263 3 1 iter: 19 16:11:22 -6.13 -3.65 -536.416981 3 1 iter: 20 16:12:22 -5.72 -3.83 -536.420838 3 1 iter: 21 16:13:23 -6.04 -3.72 -536.417402 2 1 iter: 22 16:14:23 -6.52 -4.00 -536.417944 2 1 iter: 23 16:15:24 -6.27 -4.31 -536.418167 2 1 iter: 24 16:16:25 -6.43 -4.46 -536.418336 2 1 iter: 25 16:17:25 -6.62 -4.51 -536.418483 2 1 iter: 26 16:18:26 -6.97 -4.41 -536.418751 2 1 iter: 27 16:19:26 -6.93 -4.42 -536.417499 2 1 iter: 28 16:20:27 -6.82 -4.10 -536.418600 2 1 iter: 29 16:21:27 -7.40 -4.62 -536.418403 2 1 Converged after 29 iterations. Dipole moment: (-54.969025, -39.144657, -0.499967) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +445.369110 Potential: -606.214914 External: +0.000000 XC: -399.551889 Entropy (-ST): -1.684419 Local: +24.821500 -------------------------- Free energy: -537.260612 Extrapolated: -536.418403 Dipole-layer corrected work functions: 5.686240, 7.203096 eV Fermi level: -6.44467 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53958 0.48062 0 335 -6.52630 0.46231 0 336 -6.47595 0.38505 0 337 -6.38413 0.23540 1 334 -6.50515 0.43117 1 335 -6.48296 0.39638 1 336 -6.44907 0.34066 1 337 -6.40032 0.26061 Gap: 0.049 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00027 0.04375 -0.35031 1 O 0.00017 0.02621 0.50898 2 O -0.46047 -0.00902 -0.65316 3 O 0.46082 -0.00892 -0.65304 4 O -0.00096 -0.00348 0.05914 5 O 0.00358 -0.11491 0.05390 6 O -0.04458 0.00183 -0.02482 7 O 0.04488 0.00171 -0.02357 8 O 0.02236 0.06307 0.20170 9 O -0.00310 -0.00137 -0.03274 10 O -0.00822 -0.08302 0.09331 11 O 0.00252 -0.07255 0.09305 12 O -0.00210 0.28020 0.19497 13 O -0.12787 -0.02150 -0.00217 14 O 0.00004 -0.00205 -0.33541 15 O 0.00027 -0.01016 0.51919 16 O -0.45438 0.01227 -0.65905 17 O 0.45453 0.01203 -0.65891 18 O -0.00175 0.01053 -0.09923 19 O 0.00428 0.04960 0.34480 20 O -0.03869 0.00155 -0.03723 21 O 0.03828 0.00122 -0.03802 22 O 0.00556 0.02083 -0.24164 23 O 0.00444 0.06359 0.24052 24 O -0.01077 0.00715 -0.00538 25 O 0.00964 0.00812 0.00001 26 O 0.02960 0.04235 0.01454 27 O -0.01965 0.03789 0.01657 28 O 0.00065 -0.05296 -0.38547 29 O 0.00046 -0.00163 0.49783 30 O -0.45063 -0.00439 -0.66976 31 O 0.45055 -0.00434 -0.66973 32 O 0.00162 0.00225 0.03122 33 O 0.00403 -0.00479 -0.08223 34 O 0.00998 -0.00306 -0.06886 35 O -0.01017 -0.00230 -0.06913 36 O 0.00680 0.09908 0.23852 37 O -0.00041 -0.06947 -0.01627 38 O 0.11972 0.00327 -0.17358 39 O -0.12740 0.00074 -0.17728 40 O 0.01095 -0.09658 -0.25478 41 O -0.00901 0.00570 0.05144 42 O -0.00886 -0.00517 0.03459 43 O 0.00001 -0.00743 1.43906 44 O 0.00017 0.00416 1.40186 45 O 0.00008 0.00318 1.43614 46 Ru 0.00013 -0.00734 1.62970 47 Ru -0.00034 0.04500 -2.38472 48 Ru -0.00030 -0.14420 0.16749 49 Ru -0.00206 0.10881 -0.27943 50 Ru -0.00180 -0.02389 0.07056 51 Ru -0.00330 0.09099 0.09157 52 Ru -0.00372 0.00047 0.10376 53 Ru 0.00173 0.04302 0.28650 54 Ru 0.00020 0.00885 1.62886 55 Ru -0.00052 -0.04667 -2.38482 56 Ru -0.00068 0.01903 0.21304 57 Ru -0.00147 -0.09345 -0.30128 58 Ru -0.00330 -0.01380 -0.04250 59 Ru -0.00095 -0.04874 0.02695 60 Ti 0.00895 -0.27321 0.26890 61 Ru 0.00017 0.00101 1.64700 62 Ru -0.00017 0.00057 -2.41551 63 Ru -0.00111 0.07764 0.23954 64 Ru -0.00193 0.02105 -0.48769 65 Ru -0.00028 0.01950 0.12034 66 Ru -0.00035 -0.01620 0.00854 67 Ru -0.00038 -0.06076 0.07147 68 O 0.01021 -0.04092 0.04879 69 O -0.01143 -0.02179 0.10572 70 O -0.00862 -0.01362 0.07281 71 O 0.12654 -0.02036 0.00659 72 Ti -0.00487 0.23180 -0.22608 73 Ti 0.00920 -0.07990 0.00751 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O O Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197562 -0.006721 20.157575 ( 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 -0.008492 -0.075292 23.308248 ( 0.0000, 0.0000, 0.0000) 9 O 3.199635 0.013742 22.723016 ( 0.0000, 0.0000, 0.0000) 10 O 1.230223 1.562102 21.403820 ( 0.0000, 0.0000, 0.0000) 11 O 5.164702 1.562140 21.399984 ( 0.0000, 0.0000, 0.0000) 12 O -0.000964 -0.009623 25.904288 ( 0.0000, 0.0000, 0.0000) 13 O 4.474507 1.508722 24.686964 ( 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 3.197305 3.114697 20.163247 ( 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 -0.006540 3.028933 23.433844 ( 0.0000, 0.0000, 0.0000) 23 O 3.199227 3.094909 22.533063 ( 0.0000, 0.0000, 0.0000) 24 O 1.223975 4.678878 21.432188 ( 0.0000, 0.0000, 0.0000) 25 O 5.171117 4.679142 21.430087 ( 0.0000, 0.0000, 0.0000) 26 O 4.502053 4.616469 24.679679 ( 0.0000, 0.0000, 0.0000) 27 O 1.888073 4.612674 24.672589 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197133 6.218888 20.161624 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003139 6.323803 23.355495 ( 0.0000, 0.0000, 0.0000) 37 O 3.197599 6.191817 22.768991 ( 0.0000, 0.0000, 0.0000) 38 O 1.261832 7.765880 21.400892 ( 0.0000, 0.0000, 0.0000) 39 O 5.133039 7.764964 21.398936 ( 0.0000, 0.0000, 0.0000) 40 O -0.001318 6.219863 25.936847 ( 0.0000, 0.0000, 0.0000) 41 O 4.416854 7.776684 24.611963 ( 0.0000, 0.0000, 0.0000) 42 O 1.972461 7.779201 24.608705 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000324 -0.002183 21.386767 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197940 1.535334 21.423278 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195411 0.002100 24.895762 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002944 1.405300 24.512969 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000525 3.116123 21.460801 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197475 4.678825 21.441904 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195724 3.144754 25.029869 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000220 6.244219 21.358097 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197777 7.772904 21.476116 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194773 6.208506 24.803920 ( 0.0000, 0.0000, 0.0000) 68 O 3.187936 6.185486 26.490696 ( 0.0000, 0.0000, 0.0000) 69 O 3.192221 3.102779 26.675348 ( 0.0000, 0.0000, 0.0000) 70 O 3.192889 -0.046777 26.578970 ( 0.0000, 0.0000, 0.0000) 71 O 1.915772 1.509641 24.682504 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001928 7.788548 24.959328 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002008 4.980863 24.569334 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:23:43 -2.03 +inf -537.464244 3 1 iter: 2 16:24:44 -1.39 -2.06 -619.499217 34 1 iter: 3 16:25:45 -1.86 -1.19 -545.575413 37 1 iter: 4 16:26:45 -1.80 -1.67 -536.835444 4 1 iter: 5 16:27:46 -2.66 -2.33 -536.625402 4 1 iter: 6 16:28:46 -3.25 -2.54 -536.525344 3 1 iter: 7 16:29:47 -3.08 -2.85 -536.544057 3 1 iter: 8 16:30:47 -3.74 -2.53 -536.471639 3 1 iter: 9 16:31:48 -3.88 -3.11 -536.447037 2 1 iter: 10 16:32:48 -4.28 -3.33 -536.448115 3 1 iter: 11 16:33:49 -4.36 -3.34 -536.456816 3 1 iter: 12 16:34:49 -4.72 -3.19 -536.453140 3 1 iter: 13 16:35:50 -5.01 -3.42 -536.450048 3 1 iter: 14 16:36:50 -4.98 -3.41 -536.451695 3 1 iter: 15 16:37:50 -4.81 -3.43 -536.445276 3 1 iter: 16 16:38:50 -5.21 -3.46 -536.446253 2 1 iter: 17 16:39:51 -5.58 -3.66 -536.446453 2 1 iter: 18 16:40:51 -5.77 -3.88 -536.446165 2 1 iter: 19 16:41:52 -6.26 -3.59 -536.446141 2 1 iter: 20 16:42:52 -6.25 -3.79 -536.446937 2 1 iter: 21 16:43:52 -6.58 -4.03 -536.446564 2 1 iter: 22 16:44:52 -6.21 -3.99 -536.447034 2 1 iter: 23 16:45:53 -6.01 -4.17 -536.447994 2 1 iter: 24 16:46:53 -6.56 -4.26 -536.447310 2 1 iter: 25 16:47:54 -6.49 -4.30 -536.447943 2 1 iter: 26 16:48:55 -6.78 -4.26 -536.447861 2 1 iter: 27 16:49:55 -6.92 -4.55 -536.447778 2 1 iter: 28 16:50:55 -7.43 -4.60 -536.447651 2 1 Converged after 28 iterations. Dipole moment: (-55.047873, -38.151000, -0.500121) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +442.439925 Potential: -603.854456 External: +0.000000 XC: -399.020863 Entropy (-ST): -1.682815 Local: +24.829149 -------------------------- Free energy: -537.289059 Extrapolated: -536.447651 Dipole-layer corrected work functions: 5.686410, 7.203733 eV Fermi level: -6.44507 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53994 0.48057 0 335 -6.52963 0.46643 0 336 -6.47794 0.38762 0 337 -6.38422 0.23494 1 334 -6.50338 0.42785 1 335 -6.48379 0.39707 1 336 -6.44940 0.34055 1 337 -6.40280 0.26392 Gap: 0.046 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00023 0.04346 -0.35090 1 O 0.00016 0.02736 0.50920 2 O -0.46050 -0.00883 -0.65330 3 O 0.46084 -0.00875 -0.65319 4 O -0.00078 0.03223 0.04886 5 O 0.00317 -0.11147 0.06752 6 O -0.04388 -0.00214 -0.02760 7 O 0.04405 -0.00237 -0.02670 8 O 0.00030 0.20574 0.21541 9 O -0.00299 -0.01165 -0.07079 10 O 0.02261 -0.07314 0.05515 11 O -0.02424 -0.07032 0.06641 12 O -0.00500 0.17450 0.07389 13 O 0.03430 -0.06233 0.03654 14 O 0.00003 -0.00764 -0.33704 15 O 0.00032 -0.01020 0.50968 16 O -0.45407 0.01242 -0.65924 17 O 0.45424 0.01220 -0.65910 18 O -0.00019 -0.01878 0.08729 19 O 0.00395 0.03490 0.35457 20 O -0.03566 0.00580 -0.04238 21 O 0.03521 0.00571 -0.04334 22 O -0.00088 -0.05061 -0.05593 23 O -0.00018 0.03551 0.05129 24 O 0.00266 0.00494 0.00126 25 O -0.00410 0.00614 0.00789 26 O 0.07796 0.00945 0.01639 27 O -0.07838 0.01102 0.02645 28 O 0.00056 -0.05158 -0.38600 29 O 0.00038 -0.00313 0.49525 30 O -0.45119 -0.00468 -0.67022 31 O 0.45113 -0.00463 -0.67019 32 O 0.00072 -0.02631 0.01088 33 O 0.00380 -0.01388 -0.09158 34 O 0.00813 -0.00213 -0.07125 35 O -0.00835 -0.00146 -0.07157 36 O 0.01402 -0.23778 0.44340 37 O -0.00013 -0.03691 -0.03485 38 O 0.06012 -0.00476 -0.09268 39 O -0.05238 -0.00405 -0.09222 40 O 0.00345 -0.05151 -0.24510 41 O 0.03269 -0.00967 0.06005 42 O -0.04299 -0.01854 0.04184 43 O 0.00001 -0.00948 1.43902 44 O 0.00018 0.00422 1.40194 45 O 0.00007 0.00471 1.43765 46 Ru 0.00011 -0.00685 1.63016 47 Ru -0.00038 0.04585 -2.38492 48 Ru -0.00029 -0.15277 0.19695 49 Ru -0.00173 0.11468 -0.27177 50 Ru -0.00323 0.06788 0.07127 51 Ru -0.00324 0.06754 0.16521 52 Ru -0.01159 0.16254 0.09883 53 Ru 0.00200 0.00249 0.15969 54 Ru 0.00019 0.00833 1.62795 55 Ru -0.00055 -0.04895 -2.38632 56 Ru -0.00091 0.02253 0.17103 57 Ru -0.00114 -0.08674 -0.29365 58 Ru -0.00130 -0.00113 -0.09367 59 Ru 0.00021 -0.05722 0.08640 60 Ti 0.00825 -0.14392 0.18166 61 Ru 0.00015 0.00113 1.64652 62 Ru -0.00015 0.00228 -2.41570 63 Ru -0.00085 0.08513 0.25140 64 Ru -0.00173 0.01683 -0.48287 65 Ru -0.00074 -0.00922 0.04677 66 Ru -0.00206 0.00399 -0.05484 67 Ru -0.00300 -0.14800 0.08936 68 O 0.00429 -0.02220 0.04999 69 O -0.00356 -0.02550 0.17239 70 O -0.00877 -0.02664 0.06527 71 O -0.03524 -0.06430 0.02820 72 Ti -0.00172 0.23594 -0.16290 73 Ti 0.00684 0.22012 -0.15672 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197515 -0.006408 20.159636 ( 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 -0.008265 -0.077177 23.314954 ( 0.0000, 0.0000, 0.0000) 9 O 3.199479 0.013751 22.722209 ( 0.0000, 0.0000, 0.0000) 10 O 1.229165 1.559322 21.408306 ( 0.0000, 0.0000, 0.0000) 11 O 5.165540 1.559614 21.404696 ( 0.0000, 0.0000, 0.0000) 12 O -0.001116 -0.000143 25.915805 ( 0.0000, 0.0000, 0.0000) 13 O 4.469923 1.507411 24.687865 ( 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 3.197216 3.114730 20.160718 ( 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 -0.006479 3.028088 23.427384 ( 0.0000, 0.0000, 0.0000) 23 O 3.199216 3.097070 22.539721 ( 0.0000, 0.0000, 0.0000) 24 O 1.223040 4.679454 21.432279 ( 0.0000, 0.0000, 0.0000) 25 O 5.171946 4.679723 21.430362 ( 0.0000, 0.0000, 0.0000) 26 O 4.501113 4.615739 24.682229 ( 0.0000, 0.0000, 0.0000) 27 O 1.889461 4.611645 24.675341 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197170 6.218859 20.161818 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002796 6.331669 23.358717 ( 0.0000, 0.0000, 0.0000) 37 O 3.197567 6.188686 22.770192 ( 0.0000, 0.0000, 0.0000) 38 O 1.266867 7.766165 21.393025 ( 0.0000, 0.0000, 0.0000) 39 O 5.128075 7.765227 21.391044 ( 0.0000, 0.0000, 0.0000) 40 O -0.001145 6.220212 25.924229 ( 0.0000, 0.0000, 0.0000) 41 O 4.415817 7.776917 24.614364 ( 0.0000, 0.0000, 0.0000) 42 O 1.972883 7.779118 24.610449 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000432 -0.004919 21.388862 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197797 1.537725 21.426182 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195248 0.000397 24.900386 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002779 1.407905 24.521977 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000641 3.115234 21.460388 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197417 4.678110 21.442581 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196068 3.136273 25.040885 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000266 6.246290 21.360038 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197695 7.772297 21.476576 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194760 6.206072 24.806541 ( 0.0000, 0.0000, 0.0000) 68 O 3.188454 6.183707 26.492957 ( 0.0000, 0.0000, 0.0000) 69 O 3.192184 3.101009 26.687443 ( 0.0000, 0.0000, 0.0000) 70 O 3.192440 -0.048715 26.583191 ( 0.0000, 0.0000, 0.0000) 71 O 1.920331 1.508610 24.684031 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002031 7.799433 24.955442 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001630 4.980657 24.565551 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:53:11 -2.32 +inf -536.805569 3 1 iter: 2 16:54:11 -1.85 -2.29 -567.620655 3 1 iter: 3 16:55:12 -2.18 -1.37 -537.815717 3 1 iter: 4 16:56:13 -2.46 -2.11 -536.539779 3 1 iter: 5 16:57:14 -3.16 -2.85 -536.496555 3 1 iter: 6 16:58:15 -3.63 -3.06 -536.482277 3 1 iter: 7 16:59:15 -3.87 -3.06 -536.465395 3 1 iter: 8 17:00:16 -4.26 -3.01 -536.516649 3 1 iter: 9 17:01:17 -4.54 -2.84 -536.477005 2 1 iter: 10 17:02:18 -4.45 -3.29 -536.479062 3 1 iter: 11 17:03:19 -4.85 -3.12 -536.472509 3 1 iter: 12 17:04:15 -5.04 -3.25 -536.470928 3 1 iter: 13 17:05:10 -5.00 -3.31 -536.463081 3 1 iter: 14 17:06:10 -5.54 -3.76 -536.464727 2 1 iter: 15 17:07:11 -5.47 -3.76 -536.463037 2 1 iter: 16 17:08:11 -5.48 -3.98 -536.462140 2 1 iter: 17 17:09:12 -5.97 -3.71 -536.463060 2 1 iter: 18 17:10:12 -6.33 -4.17 -536.462996 2 1 iter: 19 17:11:12 -6.63 -4.28 -536.462918 2 1 iter: 20 17:12:13 -6.50 -4.18 -536.463153 2 1 iter: 21 17:13:14 -6.55 -4.46 -536.463645 2 1 iter: 22 17:14:14 -7.05 -4.37 -536.463301 2 1 iter: 23 17:15:15 -7.12 -4.70 -536.463591 2 1 iter: 24 17:16:15 -7.42 -4.69 -536.463514 2 1 Converged after 24 iterations. Dipole moment: (-55.091902, -38.307103, -0.500391) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.850033 Potential: -602.565505 External: +0.000000 XC: -398.737591 Entropy (-ST): -1.682323 Local: +24.830710 -------------------------- Free energy: -537.304675 Extrapolated: -536.463514 Dipole-layer corrected work functions: 5.686032, 7.204176 eV Fermi level: -6.44510 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53979 0.48032 0 335 -6.53132 0.46874 0 336 -6.47899 0.38928 0 337 -6.38430 0.23501 1 334 -6.50258 0.42657 1 335 -6.48413 0.39756 1 336 -6.44895 0.33975 1 337 -6.40425 0.26617 Gap: 0.044 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00022 0.04074 -0.34916 1 O 0.00016 0.02751 0.51060 2 O -0.46080 -0.00848 -0.65291 3 O 0.46114 -0.00841 -0.65280 4 O -0.00045 0.05733 0.02928 5 O 0.00275 -0.10627 0.08916 6 O -0.04388 -0.00355 -0.02864 7 O 0.04398 -0.00381 -0.02797 8 O -0.01350 0.23556 0.17461 9 O -0.00319 -0.02147 -0.07637 10 O 0.03164 -0.04318 0.00017 11 O -0.03198 -0.04750 0.02383 12 O -0.00117 0.07513 -0.02295 13 O 0.11263 -0.06682 0.07003 14 O 0.00001 -0.00964 -0.33654 15 O 0.00036 -0.01061 0.50716 16 O -0.45419 0.01213 -0.65896 17 O 0.45436 0.01191 -0.65882 18 O 0.00112 -0.03053 0.19131 19 O 0.00353 0.02138 0.35788 20 O -0.03443 0.00702 -0.04450 21 O 0.03393 0.00706 -0.04557 22 O -0.00843 -0.10182 0.06700 23 O -0.00493 0.01097 -0.05010 24 O 0.00749 0.00096 0.00831 25 O -0.00887 0.00223 0.01450 26 O 0.06893 -0.02918 0.01440 27 O -0.07128 -0.02478 0.03290 28 O 0.00052 -0.04927 -0.38481 29 O 0.00033 -0.00352 0.49341 30 O -0.45206 -0.00466 -0.67005 31 O 0.45200 -0.00461 -0.67001 32 O 0.00023 -0.04430 -0.00374 33 O 0.00348 -0.01850 -0.08124 34 O 0.00541 -0.00123 -0.07154 35 O -0.00566 -0.00063 -0.07187 36 O 0.00534 -0.24919 0.30287 37 O -0.00016 0.01415 -0.03676 38 O -0.05789 -0.00547 0.00059 39 O 0.05673 -0.00145 -0.00166 40 O 0.00267 0.02140 -0.14173 41 O 0.03999 -0.01943 0.06532 42 O -0.04450 -0.02040 0.04672 43 O 0.00001 -0.01004 1.43861 44 O 0.00019 0.00397 1.40167 45 O 0.00006 0.00518 1.43849 46 Ru 0.00010 -0.00651 1.63153 47 Ru -0.00041 0.04603 -2.38283 48 Ru -0.00027 -0.15240 0.22579 49 Ru -0.00146 0.11335 -0.26622 50 Ru -0.00222 0.08429 0.05717 51 Ru -0.00260 0.02068 0.17026 52 Ru -0.01271 0.16710 0.08661 53 Ru -0.00103 0.01056 0.06620 54 Ru 0.00017 0.00786 1.62821 55 Ru -0.00056 -0.05003 -2.38483 56 Ru -0.00106 0.02287 0.16017 57 Ru -0.00090 -0.07940 -0.28775 58 Ru 0.00004 -0.00149 -0.09507 59 Ru 0.00040 -0.03297 0.10364 60 Ti 0.00385 -0.01931 0.17663 61 Ru 0.00013 0.00140 1.64760 62 Ru -0.00012 0.00363 -2.41276 63 Ru -0.00069 0.08610 0.26360 64 Ru -0.00158 0.01590 -0.47240 65 Ru 0.00050 -0.01834 -0.00132 66 Ru -0.00072 0.00697 -0.08303 67 Ru -0.00282 -0.16418 0.08121 68 O -0.00208 0.00161 0.05865 69 O 0.01806 -0.03936 0.09752 70 O -0.01114 -0.03829 0.05477 71 O -0.12112 -0.07184 0.05148 72 Ti 0.00121 0.18174 -0.05950 73 Ti 0.00211 0.26210 -0.17193 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197476 -0.005094 20.161485 ( 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 -0.008442 -0.073857 23.322121 ( 0.0000, 0.0000, 0.0000) 9 O 3.199320 0.013331 22.720381 ( 0.0000, 0.0000, 0.0000) 10 O 1.229093 1.556838 21.410976 ( 0.0000, 0.0000, 0.0000) 11 O 5.165464 1.557192 21.407994 ( 0.0000, 0.0000, 0.0000) 12 O -0.001219 0.007070 25.922378 ( 0.0000, 0.0000, 0.0000) 13 O 4.468622 1.505664 24.689734 ( 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 3.197187 3.114172 20.162785 ( 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 -0.006615 3.025371 23.424050 ( 0.0000, 0.0000, 0.0000) 23 O 3.199108 3.098604 22.543935 ( 0.0000, 0.0000, 0.0000) 24 O 1.222619 4.679824 21.432507 ( 0.0000, 0.0000, 0.0000) 25 O 5.172274 4.680121 21.430821 ( 0.0000, 0.0000, 0.0000) 26 O 4.500732 4.614534 24.683880 ( 0.0000, 0.0000, 0.0000) 27 O 1.890086 4.610343 24.677494 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197197 6.217985 20.161896 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002534 6.332620 23.365068 ( 0.0000, 0.0000, 0.0000) 37 O 3.197545 6.187154 22.770236 ( 0.0000, 0.0000, 0.0000) 38 O 1.268547 7.766250 21.388256 ( 0.0000, 0.0000, 0.0000) 39 O 5.126379 7.765387 21.386212 ( 0.0000, 0.0000, 0.0000) 40 O -0.000994 6.221529 25.913857 ( 0.0000, 0.0000, 0.0000) 41 O 4.415744 7.776726 24.617139 ( 0.0000, 0.0000, 0.0000) 42 O 1.972483 7.778735 24.612454 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000537 -0.005458 21.391292 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197662 1.539423 21.431032 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194916 0.001719 24.904732 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002703 1.410863 24.529357 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000710 3.114484 21.458379 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197389 4.677215 21.444861 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196335 3.130711 25.050368 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000279 6.247325 21.361415 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197639 7.772011 21.475270 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194697 6.201685 24.809637 ( 0.0000, 0.0000, 0.0000) 68 O 3.188729 6.182683 26.495611 ( 0.0000, 0.0000, 0.0000) 69 O 3.192622 3.099091 26.696600 ( 0.0000, 0.0000, 0.0000) 70 O 3.191936 -0.050600 26.586891 ( 0.0000, 0.0000, 0.0000) 71 O 1.921398 1.506942 24.685910 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002065 7.809252 24.952182 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001360 4.983727 24.561459 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:18:30 -2.46 +inf -536.663350 3 1 iter: 2 17:19:30 -2.06 -2.39 -555.919638 3 1 iter: 3 17:20:31 -2.28 -1.49 -536.638356 4 1 iter: 4 17:21:31 -3.02 -2.56 -536.507672 3 1 iter: 5 17:22:31 -3.48 -3.05 -536.486840 3 1 iter: 6 17:23:31 -3.97 -3.23 -536.479793 3 1 iter: 7 17:24:32 -4.35 -3.44 -536.475562 3 1 iter: 8 17:25:32 -4.68 -3.48 -536.487397 3 1 iter: 9 17:26:33 -4.79 -3.25 -536.476716 3 1 iter: 10 17:27:33 -5.01 -3.65 -536.479667 2 1 iter: 11 17:28:34 -5.34 -3.52 -536.478074 2 1 iter: 12 17:29:34 -5.52 -3.65 -536.477049 3 1 iter: 13 17:30:35 -5.42 -3.82 -536.475125 3 1 iter: 14 17:31:35 -5.79 -3.91 -536.477316 3 1 iter: 15 17:32:36 -5.84 -3.95 -536.475443 2 1 iter: 16 17:33:36 -6.52 -4.06 -536.476174 2 1 iter: 17 17:34:34 -6.72 -4.32 -536.475914 2 1 iter: 18 17:35:28 -6.63 -4.41 -536.476020 2 1 iter: 19 17:36:28 -7.13 -4.40 -536.475948 2 1 iter: 20 17:37:28 -6.97 -4.55 -536.476299 2 1 iter: 21 17:38:29 -7.32 -4.50 -536.475825 2 1 iter: 22 17:39:30 -7.25 -4.51 -536.475991 2 1 iter: 23 17:40:31 -7.31 -4.81 -536.476145 2 1 iter: 24 17:41:31 -7.54 -4.85 -536.476105 2 1 Converged after 24 iterations. Dipole moment: (-55.095705, -39.089320, -0.499092) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.495421 Potential: -602.272779 External: +0.000000 XC: -398.686714 Entropy (-ST): -1.683252 Local: +24.829594 -------------------------- Free energy: -537.317731 Extrapolated: -536.476105 Dipole-layer corrected work functions: 5.686628, 7.200829 eV Fermi level: -6.44373 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53759 0.47922 0 335 -6.53107 0.47030 0 336 -6.47726 0.38870 0 337 -6.38341 0.23575 1 334 -6.50131 0.42674 1 335 -6.48245 0.39708 1 336 -6.44691 0.33863 1 337 -6.40381 0.26767 Gap: 0.043 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00022 0.03752 -0.34873 1 O 0.00017 0.02619 0.51348 2 O -0.46076 -0.00812 -0.65322 3 O 0.46112 -0.00805 -0.65312 4 O -0.00032 0.05958 0.00887 5 O 0.00235 -0.10166 0.11305 6 O -0.04451 -0.00220 -0.02984 7 O 0.04462 -0.00243 -0.02928 8 O -0.01542 0.19679 0.12616 9 O -0.00391 -0.02803 -0.05431 10 O 0.02709 -0.01555 -0.02957 11 O -0.02619 -0.01925 -0.01324 12 O -0.00285 0.01611 -0.03162 13 O 0.10480 -0.03923 0.08864 14 O -0.00002 -0.00990 -0.33788 15 O 0.00037 -0.01075 0.50981 16 O -0.45400 0.01203 -0.65937 17 O 0.45416 0.01180 -0.65922 18 O 0.00060 -0.03008 0.16991 19 O 0.00306 0.01149 0.35500 20 O -0.03440 0.00526 -0.04568 21 O 0.03391 0.00534 -0.04679 22 O -0.00304 -0.10841 0.09142 23 O -0.00848 0.00682 -0.05142 24 O 0.00802 -0.00251 0.01377 25 O -0.00842 -0.00175 0.01886 26 O 0.03696 -0.05701 0.01917 27 O -0.03936 -0.05174 0.04179 28 O 0.00053 -0.04671 -0.38571 29 O 0.00031 -0.00271 0.49268 30 O -0.45236 -0.00485 -0.67054 31 O 0.45231 -0.00479 -0.67049 32 O 0.00003 -0.04330 -0.00930 33 O 0.00326 -0.02039 -0.07187 34 O 0.00302 -0.00055 -0.07094 35 O -0.00330 -0.00001 -0.07127 36 O -0.00196 -0.12527 0.04657 37 O -0.00045 0.04977 -0.01468 38 O -0.08902 0.00382 0.04081 39 O 0.08223 0.00771 0.03767 40 O 0.00168 0.08068 -0.01154 41 O 0.02035 -0.01536 0.07302 42 O -0.02303 -0.01087 0.05203 43 O 0.00001 -0.01012 1.43703 44 O 0.00019 0.00419 1.40034 45 O 0.00005 0.00478 1.43748 46 Ru 0.00009 -0.00701 1.63045 47 Ru -0.00044 0.04568 -2.38551 48 Ru -0.00032 -0.14531 0.24555 49 Ru -0.00122 0.10690 -0.26369 50 Ru -0.00131 0.07551 0.03327 51 Ru -0.00150 -0.02494 0.12724 52 Ru -0.00880 0.07476 0.05572 53 Ru -0.00629 0.05029 0.00922 54 Ru 0.00015 0.00809 1.62641 55 Ru -0.00056 -0.04980 -2.38863 56 Ru -0.00118 0.02184 0.17900 57 Ru -0.00082 -0.07223 -0.28613 58 Ru -0.00009 -0.00675 -0.05382 59 Ru 0.00030 -0.00042 0.08992 60 Ti 0.00209 0.04356 0.12865 61 Ru 0.00014 0.00182 1.64655 62 Ru -0.00011 0.00420 -2.41516 63 Ru -0.00063 0.08125 0.26878 64 Ru -0.00160 0.01710 -0.46212 65 Ru 0.00037 -0.03848 -0.03179 66 Ru -0.00041 -0.00095 -0.08690 67 Ru -0.00093 -0.12813 0.06016 68 O -0.00780 0.02208 0.06718 69 O -0.00173 -0.05231 0.13439 70 O -0.01485 -0.04608 0.06641 71 O -0.10890 -0.04796 0.07286 72 Ti 0.00106 0.07461 0.01817 73 Ti -0.00175 0.15210 -0.06972 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197426 -0.002546 20.163430 ( 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 -0.008910 -0.069166 23.332041 ( 0.0000, 0.0000, 0.0000) 9 O 3.199048 0.012373 22.717779 ( 0.0000, 0.0000, 0.0000) 10 O 1.229082 1.554036 21.413746 ( 0.0000, 0.0000, 0.0000) 11 O 5.165322 1.554422 21.411657 ( 0.0000, 0.0000, 0.0000) 12 O -0.001415 0.014896 25.931060 ( 0.0000, 0.0000, 0.0000) 13 O 4.469029 1.502884 24.693843 ( 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 3.197133 3.113048 20.167440 ( 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 -0.006734 3.020297 23.423001 ( 0.0000, 0.0000, 0.0000) 23 O 3.198774 3.100552 22.546428 ( 0.0000, 0.0000, 0.0000) 24 O 1.222042 4.680283 21.433143 ( 0.0000, 0.0000, 0.0000) 25 O 5.172736 4.680609 21.431795 ( 0.0000, 0.0000, 0.0000) 26 O 4.500986 4.611372 24.687104 ( 0.0000, 0.0000, 0.0000) 27 O 1.890121 4.607120 24.681719 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197223 6.216318 20.161508 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002331 6.334999 23.369061 ( 0.0000, 0.0000, 0.0000) 37 O 3.197502 6.186215 22.770917 ( 0.0000, 0.0000, 0.0000) 38 O 1.269147 7.766596 21.383273 ( 0.0000, 0.0000, 0.0000) 39 O 5.125577 7.765878 21.381089 ( 0.0000, 0.0000, 0.0000) 40 O -0.000785 6.225438 25.902560 ( 0.0000, 0.0000, 0.0000) 41 O 4.415659 7.776296 24.621742 ( 0.0000, 0.0000, 0.0000) 42 O 1.972010 7.778228 24.615791 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000680 -0.005261 21.394088 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197484 1.540275 21.437967 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194454 0.003185 24.910874 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002754 1.414334 24.536364 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000800 3.113516 21.456208 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197346 4.676844 21.448609 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196693 3.125904 25.065090 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000303 6.248098 21.361015 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197556 7.771535 21.472529 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194646 6.194855 24.814022 ( 0.0000, 0.0000, 0.0000) 68 O 3.188910 6.181930 26.499825 ( 0.0000, 0.0000, 0.0000) 69 O 3.192820 3.095616 26.711928 ( 0.0000, 0.0000, 0.0000) 70 O 3.191044 -0.054178 26.592863 ( 0.0000, 0.0000, 0.0000) 71 O 1.920715 1.504116 24.690000 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002073 7.821953 24.950791 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001109 4.991047 24.553684 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:43:47 -2.22 +inf -536.505495 3 1 iter: 2 17:44:47 -2.55 -2.72 -540.273932 3 1 iter: 3 17:45:48 -2.84 -1.86 -536.565957 3 1 iter: 4 17:46:48 -3.48 -2.67 -536.516928 3 1 iter: 5 17:47:49 -4.21 -2.95 -536.495542 3 1 iter: 6 17:48:49 -4.26 -3.36 -536.482660 3 1 iter: 7 17:49:50 -4.85 -3.23 -536.493003 3 1 iter: 8 17:50:50 -4.57 -3.40 -536.489288 2 1 iter: 9 17:51:51 -4.76 -3.48 -536.484424 3 1 iter: 10 17:52:52 -4.95 -3.50 -536.489501 2 1 iter: 11 17:53:52 -5.23 -3.44 -536.487756 3 1 iter: 12 17:54:53 -5.30 -3.70 -536.484985 3 1 iter: 13 17:55:53 -5.71 -3.84 -536.485529 2 1 iter: 14 17:56:54 -5.91 -3.99 -536.485547 2 1 iter: 15 17:57:55 -6.24 -4.12 -536.485457 2 1 iter: 16 17:58:55 -6.48 -4.11 -536.486662 2 1 iter: 17 17:59:56 -6.62 -3.99 -536.486196 2 1 iter: 18 18:00:57 -7.03 -4.37 -536.485448 2 1 iter: 19 18:01:57 -6.80 -4.21 -536.485753 2 1 iter: 20 18:02:58 -6.82 -4.39 -536.485906 2 1 iter: 21 18:03:58 -6.84 -4.60 -536.485778 2 1 iter: 22 18:04:59 -7.05 -4.55 -536.486086 2 1 iter: 23 18:06:00 -7.31 -4.59 -536.486110 2 1 iter: 24 18:07:00 -7.66 -4.76 -536.485688 2 1 Converged after 24 iterations. Dipole moment: (-55.070216, -39.980052, -0.499065) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.120046 Potential: -601.961981 External: +0.000000 XC: -398.629034 Entropy (-ST): -1.685319 Local: +24.827940 -------------------------- Free energy: -537.328348 Extrapolated: -536.485688 Dipole-layer corrected work functions: 5.686866, 7.200988 eV Fermi level: -6.44393 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53622 0.47709 0 335 -6.53283 0.47246 0 336 -6.47572 0.38588 0 337 -6.38463 0.23730 1 334 -6.50164 0.42694 1 335 -6.48156 0.39533 1 336 -6.44643 0.33750 1 337 -6.40511 0.26944 Gap: 0.041 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00023 0.03523 -0.34782 1 O 0.00020 0.02430 0.51779 2 O -0.46125 -0.00773 -0.65240 3 O 0.46163 -0.00765 -0.65230 4 O -0.00030 0.04358 -0.01760 5 O 0.00184 -0.09347 0.14051 6 O -0.04588 0.00118 -0.03028 7 O 0.04604 0.00096 -0.02992 8 O 0.01242 0.11766 -0.01067 9 O -0.00384 -0.03819 -0.00979 10 O 0.02290 0.01378 -0.05246 11 O -0.02431 0.01067 -0.05431 12 O -0.00211 0.02018 -0.02461 13 O 0.05282 0.02020 0.09153 14 O -0.00005 -0.01131 -0.33864 15 O 0.00039 -0.01119 0.51636 16 O -0.45417 0.01183 -0.65867 17 O 0.45433 0.01158 -0.65850 18 O -0.00021 -0.01933 0.09865 19 O 0.00227 0.00207 0.35395 20 O -0.03536 0.00097 -0.04520 21 O 0.03489 0.00113 -0.04640 22 O 0.01654 -0.06979 0.07319 23 O -0.00841 -0.00292 -0.00321 24 O 0.01163 -0.01042 0.01546 25 O -0.01120 -0.01051 0.01865 26 O 0.01074 -0.08382 0.01595 27 O -0.01024 -0.06817 0.03620 28 O 0.00056 -0.04349 -0.38622 29 O 0.00030 -0.00094 0.49292 30 O -0.45309 -0.00499 -0.66989 31 O 0.45302 -0.00492 -0.66984 32 O -0.00009 -0.03302 -0.00777 33 O 0.00298 -0.02599 -0.08137 34 O -0.00025 0.00056 -0.06845 35 O -0.00004 0.00104 -0.06877 36 O -0.00638 0.03952 -0.21190 37 O -0.00060 0.08721 0.01451 38 O -0.10250 0.01439 0.08190 39 O 0.09364 0.01553 0.08580 40 O -0.00175 0.12966 0.11750 41 O -0.00504 -0.01428 0.08378 42 O 0.01006 -0.00657 0.06546 43 O 0.00002 -0.00956 1.43497 44 O 0.00017 0.00405 1.39858 45 O 0.00005 0.00402 1.43643 46 Ru 0.00009 -0.00750 1.63161 47 Ru -0.00046 0.04516 -2.38654 48 Ru -0.00040 -0.13281 0.26402 49 Ru -0.00099 0.09934 -0.25909 50 Ru -0.00089 0.04008 0.01827 51 Ru -0.00029 -0.04487 0.04786 52 Ru -0.00325 -0.06564 0.04900 53 Ru -0.00923 0.09799 -0.00149 54 Ru 0.00013 0.00805 1.62664 55 Ru -0.00055 -0.04984 -2.39070 56 Ru -0.00131 0.02060 0.21822 57 Ru -0.00079 -0.06674 -0.28777 58 Ru 0.00019 -0.01228 -0.00899 59 Ru -0.00011 0.02790 0.05212 60 Ti -0.00267 0.07307 0.11895 61 Ru 0.00014 0.00250 1.64740 62 Ru -0.00012 0.00518 -2.41550 63 Ru -0.00062 0.07145 0.26741 64 Ru -0.00170 0.02048 -0.45483 65 Ru -0.00090 -0.04150 -0.04270 66 Ru -0.00094 -0.01978 -0.05923 67 Ru 0.00029 -0.05014 0.03438 68 O -0.01489 0.04579 0.06202 69 O -0.01579 -0.02909 0.04901 70 O -0.01308 -0.05378 0.05648 71 O -0.04483 0.00259 0.08522 72 Ti -0.00088 -0.03605 0.08713 73 Ti -0.00328 -0.04751 0.10835 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197405 -0.000953 20.163748 ( 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 -0.008841 -0.064966 23.335132 ( 0.0000, 0.0000, 0.0000) 9 O 3.198900 0.011393 22.716651 ( 0.0000, 0.0000, 0.0000) 10 O 1.229618 1.553354 21.413607 ( 0.0000, 0.0000, 0.0000) 11 O 5.164719 1.553692 21.411776 ( 0.0000, 0.0000, 0.0000) 12 O -0.001512 0.017633 25.932825 ( 0.0000, 0.0000, 0.0000) 13 O 4.470463 1.502271 24.696710 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197118 3.112322 20.170983 ( 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 -0.006474 3.017475 23.424158 ( 0.0000, 0.0000, 0.0000) 23 O 3.198538 3.101078 22.546839 ( 0.0000, 0.0000, 0.0000) 24 O 1.222137 4.680221 21.433595 ( 0.0000, 0.0000, 0.0000) 25 O 5.172615 4.680558 21.432415 ( 0.0000, 0.0000, 0.0000) 26 O 4.501626 4.609050 24.688254 ( 0.0000, 0.0000, 0.0000) 27 O 1.889549 4.605077 24.683530 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197230 6.215164 20.161296 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002354 6.334927 23.368222 ( 0.0000, 0.0000, 0.0000) 37 O 3.197480 6.187476 22.771187 ( 0.0000, 0.0000, 0.0000) 38 O 1.267450 7.766913 21.383354 ( 0.0000, 0.0000, 0.0000) 39 O 5.127084 7.766261 21.381203 ( 0.0000, 0.0000, 0.0000) 40 O -0.000751 6.228586 25.901096 ( 0.0000, 0.0000, 0.0000) 41 O 4.415739 7.775869 24.624624 ( 0.0000, 0.0000, 0.0000) 42 O 1.971859 7.777897 24.617964 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000743 -0.004129 21.395348 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197423 1.539855 21.441229 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194229 0.003163 24.913636 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002926 1.416785 24.538398 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000822 3.113095 21.455115 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197336 4.677069 21.450856 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196762 3.125709 25.071586 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000325 6.247503 21.360216 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197513 7.771097 21.470490 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194626 6.191628 24.816059 ( 0.0000, 0.0000, 0.0000) 68 O 3.188693 6.182514 26.502172 ( 0.0000, 0.0000, 0.0000) 69 O 3.192626 3.094125 26.717098 ( 0.0000, 0.0000, 0.0000) 70 O 3.190553 -0.056148 26.595583 ( 0.0000, 0.0000, 0.0000) 71 O 1.919332 1.503161 24.692694 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002094 7.825307 24.951499 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001087 4.993506 24.552558 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:09:07 -2.95 +inf -536.794595 2 1 iter: 2 18:10:08 -2.09 -2.39 -560.829356 3 1 iter: 3 18:11:09 -2.36 -1.47 -536.718244 4 1 iter: 4 18:12:09 -2.88 -2.45 -536.506041 3 1 iter: 5 18:13:10 -3.46 -3.10 -536.496267 3 1 iter: 6 18:14:10 -3.98 -3.43 -536.495740 3 1 iter: 7 18:15:11 -4.51 -3.63 -536.491600 3 1 iter: 8 18:16:11 -4.82 -3.70 -536.490611 2 1 iter: 9 18:17:12 -5.04 -3.80 -536.491682 2 1 iter: 10 18:18:12 -5.54 -3.86 -536.489365 2 1 iter: 11 18:19:12 -5.58 -3.62 -536.490886 2 1 iter: 12 18:20:13 -5.78 -4.01 -536.490905 2 1 iter: 13 18:21:14 -5.99 -4.11 -536.489826 2 1 iter: 14 18:22:15 -6.33 -4.16 -536.490026 2 1 iter: 15 18:23:15 -6.52 -4.21 -536.490415 2 1 iter: 16 18:24:15 -6.90 -4.48 -536.490310 2 1 iter: 17 18:25:16 -7.02 -4.60 -536.490379 2 1 iter: 18 18:26:16 -7.13 -4.70 -536.490580 2 1 iter: 19 18:27:16 -7.45 -4.65 -536.490179 2 1 Converged after 19 iterations. Dipole moment: (-55.073500, -40.490443, -0.498297) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.061390 Potential: -601.921413 External: +0.000000 XC: -398.615074 Entropy (-ST): -1.686891 Local: +24.828363 -------------------------- Free energy: -537.333625 Extrapolated: -536.490179 Dipole-layer corrected work functions: 5.686586, 7.198376 eV Fermi level: -6.44248 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53369 0.47562 0 335 -6.53153 0.47266 0 336 -6.47315 0.38405 0 337 -6.38379 0.23822 1 334 -6.50048 0.42738 1 335 -6.47959 0.39449 1 336 -6.44498 0.33750 1 337 -6.40395 0.26990 Gap: 0.041 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00021 0.03551 -0.34712 1 O 0.00022 0.02326 0.51935 2 O -0.46190 -0.00759 -0.65203 3 O 0.46226 -0.00752 -0.65194 4 O -0.00032 0.02001 -0.01926 5 O 0.00152 -0.09049 0.15032 6 O -0.04674 0.00414 -0.02916 7 O 0.04693 0.00390 -0.02897 8 O 0.02141 0.04740 -0.04810 9 O -0.00379 -0.03521 0.00365 10 O 0.01602 0.01737 -0.04212 11 O -0.01715 0.01585 -0.04481 12 O -0.00127 0.02916 0.00024 13 O -0.00360 0.03386 0.09302 14 O -0.00006 -0.01239 -0.33832 15 O 0.00038 -0.01141 0.52120 16 O -0.45456 0.01178 -0.65839 17 O 0.45472 0.01152 -0.65824 18 O -0.00158 -0.00869 0.05577 19 O 0.00170 -0.00067 0.35506 20 O -0.03640 -0.00239 -0.04302 21 O 0.03598 -0.00220 -0.04429 22 O 0.02361 -0.03347 0.04037 23 O -0.00720 -0.00703 0.02754 24 O 0.01109 -0.01227 0.01459 25 O -0.01120 -0.01338 0.01723 26 O 0.00942 -0.08089 0.03323 27 O -0.00936 -0.05709 0.04572 28 O 0.00053 -0.04305 -0.38559 29 O 0.00030 0.00036 0.49326 30 O -0.45351 -0.00508 -0.66959 31 O 0.45345 -0.00501 -0.66954 32 O -0.00005 -0.01752 -0.00713 33 O 0.00268 -0.02948 -0.08569 34 O -0.00114 0.00087 -0.06608 35 O 0.00087 0.00130 -0.06643 36 O -0.00601 0.05689 -0.21744 37 O -0.00029 0.07380 0.03129 38 O -0.08696 0.01511 0.07642 39 O 0.08099 0.01612 0.08081 40 O -0.00192 0.11002 0.10736 41 O -0.00654 -0.00886 0.08195 42 O 0.01661 -0.00242 0.07312 43 O 0.00003 -0.00875 1.43637 44 O 0.00015 0.00389 1.40019 45 O 0.00007 0.00326 1.43820 46 Ru 0.00009 -0.00755 1.63222 47 Ru -0.00044 0.04462 -2.38522 48 Ru -0.00042 -0.12511 0.26645 49 Ru -0.00091 0.09580 -0.25649 50 Ru -0.00063 0.01884 0.00347 51 Ru -0.00021 -0.03406 0.00398 52 Ru 0.00183 -0.09432 0.04202 53 Ru -0.00436 0.09144 0.00782 54 Ru 0.00013 0.00788 1.62722 55 Ru -0.00052 -0.04964 -2.38956 56 Ru -0.00125 0.02003 0.24884 57 Ru -0.00077 -0.06540 -0.28910 58 Ru 0.00045 -0.00859 0.01674 59 Ru -0.00036 0.02627 0.02939 60 Ti -0.00526 0.05019 0.04635 61 Ru 0.00014 0.00275 1.64784 62 Ru -0.00015 0.00555 -2.41357 63 Ru -0.00064 0.06454 0.26429 64 Ru -0.00168 0.02322 -0.45251 65 Ru -0.00146 -0.03718 -0.03351 66 Ru -0.00189 -0.02149 -0.01958 67 Ru 0.00097 -0.00055 0.01904 68 O -0.01453 0.04472 0.05141 69 O -0.01778 -0.03167 0.11044 70 O -0.01092 -0.05933 0.06216 71 O 0.01129 0.01766 0.08846 72 Ti -0.00149 -0.03964 0.07424 73 Ti -0.00281 -0.07526 0.14309 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197326 0.003739 20.164555 ( 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 -0.007931 -0.056080 23.343994 ( 0.0000, 0.0000, 0.0000) 9 O 3.198332 0.007894 22.713634 ( 0.0000, 0.0000, 0.0000) 10 O 1.230740 1.551235 21.414073 ( 0.0000, 0.0000, 0.0000) 11 O 5.163317 1.551482 21.413032 ( 0.0000, 0.0000, 0.0000) 12 O -0.001829 0.028481 25.943125 ( 0.0000, 0.0000, 0.0000) 13 O 4.472916 1.500515 24.707815 ( 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 3.196963 3.110266 20.180968 ( 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 -0.005044 3.009047 23.427919 ( 0.0000, 0.0000, 0.0000) 23 O 3.197674 3.102909 22.548440 ( 0.0000, 0.0000, 0.0000) 24 O 1.222133 4.679991 21.435341 ( 0.0000, 0.0000, 0.0000) 25 O 5.172482 4.680299 21.434737 ( 0.0000, 0.0000, 0.0000) 26 O 4.504492 4.599814 24.694560 ( 0.0000, 0.0000, 0.0000) 27 O 1.887040 4.597243 24.691924 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197256 6.211780 20.160211 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002462 6.340392 23.360312 ( 0.0000, 0.0000, 0.0000) 37 O 3.197402 6.191326 22.774053 ( 0.0000, 0.0000, 0.0000) 38 O 1.262356 7.768325 21.382762 ( 0.0000, 0.0000, 0.0000) 39 O 5.131523 7.767886 21.380782 ( 0.0000, 0.0000, 0.0000) 40 O -0.000626 6.240089 25.895249 ( 0.0000, 0.0000, 0.0000) 41 O 4.415519 7.774558 24.635470 ( 0.0000, 0.0000, 0.0000) 42 O 1.972090 7.776931 24.626628 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000966 -0.001811 21.398871 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197196 1.538492 21.450293 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193713 0.000031 24.924318 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003338 1.424498 24.545312 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000899 3.111696 21.453423 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197257 4.678409 21.457538 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196891 3.124171 25.095536 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000455 6.246056 21.356434 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197290 7.769140 21.465437 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194620 6.182567 24.822768 ( 0.0000, 0.0000, 0.0000) 68 O 3.187936 6.184579 26.510349 ( 0.0000, 0.0000, 0.0000) 69 O 3.191689 3.088244 26.741042 ( 0.0000, 0.0000, 0.0000) 70 O 3.188788 -0.064493 26.606494 ( 0.0000, 0.0000, 0.0000) 71 O 1.917157 1.500222 24.703578 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002201 7.838459 24.955459 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000985 5.002011 24.548004 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:29:32 -1.91 +inf -536.530078 3 1 iter: 2 18:30:32 -2.45 -2.68 -538.155879 3 1 iter: 3 18:31:32 -2.71 -2.04 -537.607271 3 1 iter: 4 18:32:32 -3.18 -2.06 -536.626394 3 1 iter: 5 18:33:32 -3.85 -2.63 -536.546246 3 1 iter: 6 18:34:32 -4.26 -3.01 -536.513028 3 1 iter: 7 18:35:32 -4.41 -3.23 -536.499917 3 1 iter: 8 18:36:31 -4.62 -3.30 -536.506067 3 1 iter: 9 18:37:25 -4.70 -3.26 -536.500262 3 1 iter: 10 18:38:24 -4.74 -3.06 -536.502791 3 1 iter: 11 18:39:25 -4.84 -3.28 -536.503336 3 1 iter: 12 18:40:26 -5.18 -3.38 -536.498569 3 1 iter: 13 18:41:26 -5.16 -3.62 -536.497869 2 1 iter: 14 18:42:27 -5.17 -3.75 -536.499063 2 1 iter: 15 18:43:28 -5.28 -3.84 -536.496558 2 1 iter: 16 18:44:29 -5.88 -3.59 -536.497845 2 1 iter: 17 18:45:30 -6.11 -3.93 -536.498357 3 1 iter: 18 18:46:31 -6.35 -4.04 -536.497320 2 1 iter: 19 18:47:31 -6.22 -3.95 -536.497405 2 1 iter: 20 18:48:32 -6.05 -3.98 -536.498272 2 1 iter: 21 18:49:32 -6.21 -4.29 -536.497848 2 1 iter: 22 18:50:33 -6.31 -4.19 -536.498494 2 1 iter: 23 18:51:33 -6.32 -4.14 -536.498673 2 1 iter: 24 18:52:34 -6.67 -4.42 -536.498244 2 1 iter: 25 18:53:34 -6.73 -4.60 -536.498295 2 1 iter: 26 18:54:35 -6.95 -4.74 -536.498597 2 1 iter: 27 18:55:35 -7.25 -4.53 -536.498325 2 1 iter: 28 18:56:36 -7.51 -4.94 -536.498397 2 1 Converged after 28 iterations. Dipole moment: (-55.158866, -41.330997, -0.499739) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.567415 Potential: -600.699729 External: +0.000000 XC: -398.345028 Entropy (-ST): -1.689876 Local: +24.823883 -------------------------- Free energy: -537.343335 Extrapolated: -536.498397 Dipole-layer corrected work functions: 5.685914, 7.202080 eV Fermi level: -6.44400 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53412 0.47413 0 335 -6.53122 0.47013 0 336 -6.47131 0.37857 0 337 -6.38721 0.24116 1 334 -6.50217 0.42764 1 335 -6.47980 0.39238 1 336 -6.44675 0.33793 1 337 -6.40664 0.27179 Gap: 0.040 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 0.03798 -0.34396 1 O 0.00026 0.02012 0.52430 2 O -0.46144 -0.00735 -0.65129 3 O 0.46169 -0.00727 -0.65121 4 O -0.00051 -0.03886 -0.01076 5 O 0.00067 -0.08431 0.18167 6 O -0.04899 0.01044 -0.02879 7 O 0.04905 0.01014 -0.02893 8 O 0.00664 -0.03468 -0.13432 9 O -0.00328 -0.02593 0.06137 10 O 0.00395 0.03408 -0.02628 11 O -0.00479 0.03607 -0.03454 12 O 0.00522 -0.03063 -0.01465 13 O -0.10468 0.05613 0.10037 14 O -0.00008 -0.01785 -0.33853 15 O 0.00040 -0.01191 0.53561 16 O -0.45336 0.01173 -0.65785 17 O 0.45350 0.01152 -0.65771 18 O 0.00044 0.00580 -0.03329 19 O 0.00034 -0.00771 0.35725 20 O -0.03789 -0.01029 -0.04050 21 O 0.03751 -0.01004 -0.04186 22 O 0.01730 0.09675 -0.05285 23 O -0.00047 -0.01980 0.09326 24 O 0.01406 -0.01725 0.00494 25 O -0.01636 -0.02058 0.00420 26 O 0.00006 -0.02550 0.06606 27 O -0.00686 -0.01382 0.05680 28 O 0.00040 -0.04210 -0.38589 29 O 0.00029 0.00464 0.49585 30 O -0.45242 -0.00529 -0.66903 31 O 0.45237 -0.00525 -0.66900 32 O 0.00007 0.01774 0.00263 33 O 0.00190 -0.04153 -0.12150 34 O -0.00296 0.00211 -0.05936 35 O 0.00273 0.00239 -0.05975 36 O -0.00116 0.05101 -0.12794 37 O 0.00069 0.04425 0.06931 38 O -0.02483 0.01476 0.06089 39 O 0.03101 0.01474 0.06818 40 O -0.00167 0.02902 0.12962 41 O 0.00976 -0.02476 0.03810 42 O 0.02906 -0.02229 0.09376 43 O 0.00007 -0.00656 1.43730 44 O 0.00009 0.00353 1.40221 45 O 0.00010 0.00122 1.44068 46 Ru 0.00006 -0.00762 1.63097 47 Ru -0.00036 0.04210 -2.37941 48 Ru -0.00061 -0.10242 0.27214 49 Ru -0.00029 0.08489 -0.24983 50 Ru 0.00121 -0.01847 -0.02280 51 Ru -0.00186 0.01119 -0.10044 52 Ru 0.00719 -0.12386 0.10058 53 Ru 0.00937 0.04234 0.04225 54 Ru 0.00008 0.00731 1.62626 55 Ru -0.00044 -0.04900 -2.38493 56 Ru -0.00153 0.01863 0.31626 57 Ru -0.00035 -0.06155 -0.29912 58 Ru 0.00365 -0.00292 0.05315 59 Ru -0.00212 -0.00631 -0.02558 60 Ti -0.01359 0.01238 0.02726 61 Ru 0.00010 0.00349 1.64589 62 Ru -0.00023 0.00728 -2.40636 63 Ru -0.00068 0.04302 0.25020 64 Ru -0.00130 0.03417 -0.45188 65 Ru -0.00229 -0.01248 0.01522 66 Ru -0.00391 -0.01626 0.07643 67 Ru 0.00096 0.08699 0.03042 68 O -0.01430 0.02673 0.00033 69 O 0.01534 -0.06441 0.04124 70 O -0.00069 -0.00587 0.00277 71 O 0.10123 0.05392 0.09190 72 Ti -0.00174 -0.01740 0.04046 73 Ti -0.00199 -0.09796 0.19553 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197308 0.004190 20.164257 ( 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 -0.007600 -0.052949 23.342836 ( 0.0000, 0.0000, 0.0000) 9 O 3.198178 0.006583 22.713928 ( 0.0000, 0.0000, 0.0000) 10 O 1.231467 1.551728 21.412717 ( 0.0000, 0.0000, 0.0000) 11 O 5.162550 1.551946 21.411644 ( 0.0000, 0.0000, 0.0000) 12 O -0.001801 0.029180 25.942491 ( 0.0000, 0.0000, 0.0000) 13 O 4.472711 1.501408 24.711762 ( 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 3.196962 3.109852 20.183337 ( 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 -0.004407 3.008869 23.428666 ( 0.0000, 0.0000, 0.0000) 23 O 3.197485 3.102637 22.549734 ( 0.0000, 0.0000, 0.0000) 24 O 1.222653 4.679489 21.435769 ( 0.0000, 0.0000, 0.0000) 25 O 5.171922 4.679743 21.435261 ( 0.0000, 0.0000, 0.0000) 26 O 4.505550 4.597675 24.696161 ( 0.0000, 0.0000, 0.0000) 27 O 1.885856 4.595692 24.693849 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197259 6.211217 20.160132 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002558 6.339846 23.356915 ( 0.0000, 0.0000, 0.0000) 37 O 3.197403 6.193738 22.775279 ( 0.0000, 0.0000, 0.0000) 38 O 1.259761 7.768824 21.385263 ( 0.0000, 0.0000, 0.0000) 39 O 5.134061 7.768429 21.383464 ( 0.0000, 0.0000, 0.0000) 40 O -0.000662 6.242786 25.898574 ( 0.0000, 0.0000, 0.0000) 41 O 4.415900 7.773790 24.638236 ( 0.0000, 0.0000, 0.0000) 42 O 1.972424 7.776330 24.629848 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000978 -0.000695 21.399178 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197142 1.538078 21.450604 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193710 -0.002117 24.927465 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003347 1.426887 24.546518 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000839 3.111488 21.453589 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197222 4.678545 21.458780 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196639 3.125284 25.099087 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000512 6.244831 21.356038 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197195 7.768515 21.465163 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194629 6.182141 24.824425 ( 0.0000, 0.0000, 0.0000) 68 O 3.187394 6.185913 26.511938 ( 0.0000, 0.0000, 0.0000) 69 O 3.191653 3.086339 26.743948 ( 0.0000, 0.0000, 0.0000) 70 O 3.188442 -0.065936 26.608142 ( 0.0000, 0.0000, 0.0000) 71 O 1.917421 1.500693 24.707149 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002256 7.838662 24.956900 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001063 5.001615 24.551914 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:58:51 -3.14 +inf -536.631685 3 1 iter: 2 18:59:52 -2.22 -2.46 -551.633415 3 1 iter: 3 19:00:53 -2.44 -1.55 -536.632184 4 1 iter: 4 19:01:53 -3.20 -2.65 -536.547534 3 1 iter: 5 19:02:53 -3.63 -2.94 -536.518930 3 1 iter: 6 19:03:54 -4.10 -3.19 -536.509902 3 1 iter: 7 19:04:55 -4.40 -3.51 -536.500874 3 1 iter: 8 19:05:49 -5.12 -3.70 -536.506367 3 1 iter: 9 19:06:46 -5.10 -3.61 -536.500802 2 1 iter: 10 19:07:46 -5.49 -3.64 -536.502588 2 1 iter: 11 19:08:46 -5.67 -3.99 -536.502170 2 1 iter: 12 19:09:47 -6.02 -4.11 -536.501756 2 1 iter: 13 19:10:47 -6.19 -4.06 -536.501637 2 1 iter: 14 19:11:47 -6.27 -4.20 -536.502665 2 1 iter: 15 19:12:48 -6.40 -4.16 -536.501718 2 1 iter: 16 19:13:48 -6.74 -4.47 -536.502005 2 1 iter: 17 19:14:49 -7.17 -4.54 -536.502039 2 1 iter: 18 19:15:49 -7.15 -4.57 -536.501824 2 1 iter: 19 19:16:50 -7.47 -4.45 -536.501840 2 1 Converged after 19 iterations. Dipole moment: (-55.204470, -41.391591, -0.497791) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.203349 Potential: -600.410482 External: +0.000000 XC: -398.269691 Entropy (-ST): -1.691298 Local: +24.820633 -------------------------- Free energy: -537.347489 Extrapolated: -536.501840 Dipole-layer corrected work functions: 5.686076, 7.196333 eV Fermi level: -6.44120 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53156 0.47446 0 335 -6.52777 0.46923 0 336 -6.46820 0.37806 0 337 -6.38406 0.24060 1 334 -6.49943 0.42773 1 335 -6.47690 0.39220 1 336 -6.44427 0.33843 1 337 -6.40393 0.27192 Gap: 0.040 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 0.03924 -0.34456 1 O 0.00025 0.01996 0.52350 2 O -0.46272 -0.00730 -0.65043 3 O 0.46295 -0.00721 -0.65035 4 O -0.00045 -0.06105 -0.00390 5 O 0.00051 -0.08583 0.18261 6 O -0.04955 0.01263 -0.02827 7 O 0.04957 0.01234 -0.02854 8 O 0.00051 -0.04032 -0.07615 9 O -0.00224 -0.00713 0.06466 10 O -0.00404 0.02911 -0.01133 11 O 0.00582 0.03244 -0.01371 12 O 0.00473 -0.03957 -0.00018 13 O -0.11199 0.03819 0.09193 14 O -0.00007 -0.01941 -0.33876 15 O 0.00037 -0.01169 0.53612 16 O -0.45445 0.01193 -0.65700 17 O 0.45459 0.01176 -0.65687 18 O 0.00186 0.01539 -0.07981 19 O 0.00009 -0.00719 0.35625 20 O -0.03892 -0.01275 -0.03832 21 O 0.03855 -0.01253 -0.03974 22 O 0.01185 0.11120 -0.07232 23 O 0.00165 -0.02055 0.09489 24 O 0.01213 -0.01181 0.00169 25 O -0.01486 -0.01584 0.00071 26 O 0.00137 0.01223 0.07634 27 O -0.00890 0.01244 0.06606 28 O 0.00036 -0.04290 -0.38607 29 O 0.00027 0.00511 0.49593 30 O -0.45328 -0.00556 -0.66810 31 O 0.45324 -0.00554 -0.66808 32 O 0.00015 0.03243 0.00594 33 O 0.00143 -0.04405 -0.12143 34 O -0.00375 0.00197 -0.05711 35 O 0.00358 0.00222 -0.05759 36 O 0.00010 -0.02573 0.02154 37 O 0.00049 0.01289 0.07592 38 O 0.02336 0.00494 0.02329 39 O -0.01611 0.00471 0.02925 40 O -0.00264 -0.00625 0.08269 41 O 0.01398 -0.02576 0.02149 42 O 0.00882 -0.02866 0.07353 43 O 0.00007 -0.00606 1.43357 44 O 0.00008 0.00403 1.39892 45 O 0.00011 0.00042 1.43715 46 Ru 0.00006 -0.00783 1.63373 47 Ru -0.00034 0.04128 -2.38022 48 Ru -0.00054 -0.10287 0.26889 49 Ru -0.00026 0.08570 -0.25283 50 Ru 0.00060 -0.00812 -0.03440 51 Ru -0.00082 0.02102 -0.07878 52 Ru 0.01377 -0.04579 0.03037 53 Ru 0.00865 0.00409 0.03306 54 Ru 0.00008 0.00754 1.62942 55 Ru -0.00042 -0.04838 -2.38713 56 Ru -0.00138 0.02045 0.33377 57 Ru -0.00029 -0.06134 -0.30211 58 Ru 0.00187 0.00990 0.05373 59 Ru -0.00181 -0.01029 -0.02014 60 Ti -0.01235 -0.01409 0.01164 61 Ru 0.00009 0.00344 1.64840 62 Ru -0.00024 0.00719 -2.40814 63 Ru -0.00060 0.04017 0.24962 64 Ru -0.00123 0.03481 -0.45403 65 Ru -0.00181 -0.01273 0.02200 66 Ru -0.00231 -0.00942 0.08880 67 Ru 0.00515 0.05902 -0.00914 68 O -0.01368 0.00380 0.01617 69 O 0.01990 -0.05767 0.07118 70 O -0.00306 0.00301 0.06320 71 O 0.10845 0.04162 0.08395 72 Ti 0.00082 -0.00022 -0.01141 73 Ti -0.00300 0.00532 0.12036 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197275 0.003552 20.164062 ( 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 -0.007283 -0.049468 23.341156 ( 0.0000, 0.0000, 0.0000) 9 O 3.197944 0.004965 22.715390 ( 0.0000, 0.0000, 0.0000) 10 O 1.232188 1.552609 21.411175 ( 0.0000, 0.0000, 0.0000) 11 O 5.161816 1.552872 21.410101 ( 0.0000, 0.0000, 0.0000) 12 O -0.001692 0.030013 25.942425 ( 0.0000, 0.0000, 0.0000) 13 O 4.470145 1.502950 24.718338 ( 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 3.197013 3.109664 20.184363 ( 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 -0.003492 3.010640 23.427552 ( 0.0000, 0.0000, 0.0000) 23 O 3.197296 3.102073 22.553755 ( 0.0000, 0.0000, 0.0000) 24 O 1.223451 4.678737 21.436303 ( 0.0000, 0.0000, 0.0000) 25 O 5.171016 4.678851 21.435908 ( 0.0000, 0.0000, 0.0000) 26 O 4.506768 4.595620 24.699646 ( 0.0000, 0.0000, 0.0000) 27 O 1.884375 4.594193 24.697609 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197270 6.211175 20.160212 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002651 6.338706 23.354410 ( 0.0000, 0.0000, 0.0000) 37 O 3.197406 6.196593 22.778213 ( 0.0000, 0.0000, 0.0000) 38 O 1.257646 7.769459 21.387920 ( 0.0000, 0.0000, 0.0000) 39 O 5.136226 7.769115 21.386438 ( 0.0000, 0.0000, 0.0000) 40 O -0.000756 6.245813 25.902962 ( 0.0000, 0.0000, 0.0000) 41 O 4.416575 7.772331 24.642092 ( 0.0000, 0.0000, 0.0000) 42 O 1.972832 7.774959 24.635108 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000994 0.000516 21.399116 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197057 1.538214 21.450206 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193985 -0.004979 24.931717 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003223 1.430090 24.549456 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000756 3.111396 21.454571 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197145 4.678394 21.460197 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196139 3.125573 25.104677 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000609 6.243149 21.356309 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197051 7.767577 21.466425 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194770 6.182004 24.826293 ( 0.0000, 0.0000, 0.0000) 68 O 3.186503 6.187321 26.514568 ( 0.0000, 0.0000, 0.0000) 69 O 3.192068 3.082835 26.749406 ( 0.0000, 0.0000, 0.0000) 70 O 3.187883 -0.067636 26.612093 ( 0.0000, 0.0000, 0.0000) 71 O 1.919962 1.501841 24.713121 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002290 7.839760 24.957665 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001202 5.001499 24.558533 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:19:05 -2.85 +inf -536.520521 3 1 iter: 2 19:20:05 -2.80 -2.79 -539.868101 2 1 iter: 3 19:21:06 -3.03 -1.88 -536.537977 2 1 iter: 4 19:22:06 -3.75 -3.21 -536.516912 3 1 iter: 5 19:23:06 -4.32 -3.34 -536.511589 3 1 iter: 6 19:24:06 -4.67 -3.53 -536.506188 3 1 iter: 7 19:25:06 -5.27 -3.56 -536.512927 3 1 iter: 8 19:26:07 -5.19 -3.54 -536.509274 2 1 iter: 9 19:27:07 -5.40 -3.76 -536.509307 2 1 iter: 10 19:28:07 -5.69 -3.68 -536.505884 3 1 iter: 11 19:29:08 -5.88 -3.76 -536.507443 3 1 iter: 12 19:30:08 -6.01 -3.89 -536.506346 3 1 iter: 13 19:31:09 -6.17 -4.01 -536.506381 2 1 iter: 14 19:32:09 -6.48 -4.10 -536.506712 2 1 iter: 15 19:33:09 -6.50 -4.25 -536.508705 2 1 iter: 16 19:34:09 -6.73 -3.86 -536.506953 2 1 iter: 17 19:35:05 -7.12 -4.50 -536.507274 2 1 iter: 18 19:36:01 -7.18 -4.61 -536.507035 2 1 iter: 19 19:37:01 -7.49 -4.69 -536.507257 2 1 Converged after 19 iterations. Dipole moment: (-55.269852, -41.310953, -0.498836) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.144415 Potential: -599.557622 External: +0.000000 XC: -398.067748 Entropy (-ST): -1.691279 Local: +24.819337 -------------------------- Free energy: -537.352897 Extrapolated: -536.507257 Dipole-layer corrected work functions: 5.686216, 7.199641 eV Fermi level: -6.44293 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53346 0.47470 0 335 -6.52881 0.46828 0 336 -6.47078 0.37946 0 337 -6.38527 0.23981 1 334 -6.50134 0.42800 1 335 -6.47918 0.39310 1 336 -6.44662 0.33948 1 337 -6.40583 0.27221 Gap: 0.041 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.03945 -0.34500 1 O 0.00023 0.02042 0.52203 2 O -0.46217 -0.00726 -0.65173 3 O 0.46237 -0.00719 -0.65165 4 O -0.00017 -0.05704 0.01027 5 O 0.00038 -0.08786 0.18178 6 O -0.04945 0.01229 -0.02808 7 O 0.04939 0.01208 -0.02842 8 O -0.00121 -0.01306 -0.02080 9 O -0.00172 0.00938 0.04592 10 O -0.00685 0.02401 0.00239 11 O 0.01092 0.02698 0.00397 12 O 0.00393 -0.04280 0.00906 13 O -0.04416 0.02421 0.07754 14 O -0.00008 -0.02057 -0.33943 15 O 0.00030 -0.01167 0.53739 16 O -0.45383 0.01202 -0.65830 17 O 0.45395 0.01187 -0.65817 18 O 0.00176 0.02275 -0.07604 19 O -0.00005 -0.00793 0.35751 20 O -0.03822 -0.01311 -0.03936 21 O 0.03784 -0.01296 -0.04072 22 O 0.00941 0.07435 -0.03878 23 O 0.00281 -0.01012 0.03671 24 O 0.01044 -0.00534 -0.00185 25 O -0.01296 -0.00798 -0.00245 26 O 0.01003 0.02760 0.07537 27 O -0.01291 0.01752 0.07165 28 O 0.00033 -0.04362 -0.38722 29 O 0.00024 0.00542 0.49637 30 O -0.45250 -0.00569 -0.66931 31 O 0.45247 -0.00567 -0.66930 32 O 0.00019 0.03098 0.01252 33 O 0.00093 -0.04683 -0.11218 34 O -0.00309 0.00191 -0.05881 35 O 0.00294 0.00213 -0.05934 36 O 0.00143 -0.08524 0.13155 37 O 0.00026 -0.00505 0.06271 38 O 0.04586 -0.00783 0.00414 39 O -0.04150 -0.00971 0.00793 40 O -0.00307 -0.01394 0.04817 41 O 0.00340 -0.02065 0.02060 42 O -0.00765 -0.02836 0.02975 43 O 0.00008 -0.00546 1.43447 44 O 0.00008 0.00443 1.40053 45 O 0.00011 -0.00024 1.43866 46 Ru 0.00005 -0.00778 1.63135 47 Ru -0.00034 0.03987 -2.37935 48 Ru -0.00047 -0.10478 0.27155 49 Ru -0.00020 0.08860 -0.25349 50 Ru 0.00082 -0.01083 -0.02512 51 Ru -0.00002 0.02253 -0.03616 52 Ru 0.01178 0.03040 0.04323 53 Ru 0.00491 -0.01158 -0.00387 54 Ru 0.00006 0.00762 1.62757 55 Ru -0.00041 -0.04781 -2.38731 56 Ru -0.00109 0.02209 0.33622 57 Ru -0.00016 -0.06179 -0.30313 58 Ru 0.00125 0.02235 0.03523 59 Ru -0.00162 -0.02191 -0.00649 60 Ti -0.00615 -0.02352 0.01468 61 Ru 0.00008 0.00326 1.64617 62 Ru -0.00026 0.00767 -2.40755 63 Ru -0.00049 0.03763 0.25387 64 Ru -0.00108 0.03523 -0.45448 65 Ru -0.00066 0.01438 0.03851 66 Ru 0.00010 0.00592 0.10176 67 Ru 0.00478 0.02914 0.02315 68 O -0.01182 -0.00543 -0.00201 69 O 0.02194 -0.04497 0.09553 70 O -0.01268 0.00625 0.06911 71 O 0.03821 0.03065 0.07201 72 Ti 0.00512 0.01033 -0.02264 73 Ti -0.00329 0.06703 0.02442 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197186 0.002817 20.164579 ( 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 -0.006603 -0.042061 23.341508 ( 0.0000, 0.0000, 0.0000) 9 O 3.197314 0.001503 22.717835 ( 0.0000, 0.0000, 0.0000) 10 O 1.233281 1.553664 21.409612 ( 0.0000, 0.0000, 0.0000) 11 O 5.160678 1.554056 21.408866 ( 0.0000, 0.0000, 0.0000) 12 O -0.001521 0.034604 25.947698 ( 0.0000, 0.0000, 0.0000) 13 O 4.465742 1.505161 24.734627 ( 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 3.197075 3.109239 20.187299 ( 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 -0.001394 3.012261 23.425894 ( 0.0000, 0.0000, 0.0000) 23 O 3.196766 3.101847 22.561535 ( 0.0000, 0.0000, 0.0000) 24 O 1.224781 4.677450 21.437698 ( 0.0000, 0.0000, 0.0000) 25 O 5.169384 4.677272 21.437671 ( 0.0000, 0.0000, 0.0000) 26 O 4.509754 4.589707 24.709771 ( 0.0000, 0.0000, 0.0000) 27 O 1.881108 4.589216 24.708829 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197303 6.210708 20.160246 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002753 6.338714 23.350457 ( 0.0000, 0.0000, 0.0000) 37 O 3.197388 6.201856 22.785705 ( 0.0000, 0.0000, 0.0000) 38 O 1.254363 7.770770 21.391023 ( 0.0000, 0.0000, 0.0000) 39 O 5.139470 7.770518 21.390181 ( 0.0000, 0.0000, 0.0000) 40 O -0.000909 6.254478 25.907711 ( 0.0000, 0.0000, 0.0000) 41 O 4.417407 7.769030 24.652589 ( 0.0000, 0.0000, 0.0000) 42 O 1.973545 7.771694 24.647173 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001075 0.002242 21.399820 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196820 1.538757 21.451882 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194470 -0.010189 24.944710 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003007 1.437543 24.556930 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000614 3.111212 21.456503 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196937 4.677943 21.464468 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195295 3.124229 25.124451 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000825 6.241083 21.356453 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196742 7.765597 21.469635 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195081 6.179247 24.833043 ( 0.0000, 0.0000, 0.0000) 68 O 3.184631 6.189870 26.521295 ( 0.0000, 0.0000, 0.0000) 69 O 3.193146 3.073750 26.769938 ( 0.0000, 0.0000, 0.0000) 70 O 3.185999 -0.073191 26.623745 ( 0.0000, 0.0000, 0.0000) 71 O 1.924170 1.503287 24.728365 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002232 7.847973 24.960069 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001423 5.006014 24.566806 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:39:16 -2.01 +inf -537.484533 4 1 iter: 2 19:40:17 -1.33 -2.06 -626.995703 37 1 iter: 3 19:41:17 -1.80 -1.16 -545.122160 36 1 iter: 4 19:42:18 -1.75 -1.68 -537.292378 3 1 iter: 5 19:43:18 -2.57 -2.16 -536.768731 4 1 iter: 6 19:44:19 -3.14 -2.46 -536.639843 4 1 iter: 7 19:45:19 -2.95 -2.72 -536.623519 3 1 iter: 8 19:46:20 -3.54 -2.50 -536.556854 4 1 iter: 9 19:47:20 -3.87 -3.01 -536.516019 3 1 iter: 10 19:48:21 -3.96 -3.33 -536.510869 3 1 iter: 11 19:49:21 -4.21 -3.30 -536.523739 2 1 iter: 12 19:50:22 -4.51 -3.12 -536.516296 3 1 iter: 13 19:51:22 -4.82 -3.44 -536.515334 3 1 iter: 14 19:52:22 -5.08 -3.43 -536.518193 2 1 iter: 15 19:53:23 -4.76 -3.33 -536.509117 3 1 iter: 16 19:54:23 -4.97 -3.51 -536.510668 2 1 iter: 17 19:55:24 -5.28 -3.80 -536.510300 2 1 iter: 18 19:56:24 -5.72 -3.88 -536.511558 2 1 iter: 19 19:57:25 -5.88 -4.00 -536.510830 2 1 iter: 20 19:58:25 -6.05 -4.00 -536.511450 2 1 iter: 21 19:59:26 -6.18 -4.17 -536.510876 2 1 iter: 22 20:00:22 -6.18 -4.28 -536.511797 2 1 iter: 23 20:01:17 -6.64 -4.21 -536.511022 2 1 iter: 24 20:02:17 -6.92 -4.48 -536.511190 2 1 iter: 25 20:03:18 -7.16 -4.62 -536.511319 2 1 iter: 26 20:04:18 -7.40 -4.65 -536.511312 2 1 Converged after 26 iterations. Dipole moment: (-55.422365, -41.188432, -0.500782) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.705727 Potential: -597.567285 External: +0.000000 XC: -397.614383 Entropy (-ST): -1.692270 Local: +24.810764 -------------------------- Free energy: -537.357447 Extrapolated: -536.511312 Dipole-layer corrected work functions: 5.686025, 7.205355 eV Fermi level: -6.44569 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53762 0.47660 0 335 -6.52946 0.46533 0 336 -6.47421 0.38054 0 337 -6.38737 0.23879 1 334 -6.50435 0.42839 1 335 -6.48244 0.39391 1 336 -6.45013 0.34073 1 337 -6.40943 0.27355 Gap: 0.041 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00007 0.04030 -0.34299 1 O 0.00022 0.02090 0.52326 2 O -0.46184 -0.00734 -0.65194 3 O 0.46196 -0.00727 -0.65188 4 O 0.00033 -0.05332 0.03553 5 O -0.00015 -0.09028 0.19149 6 O -0.05082 0.01271 -0.02613 7 O 0.05060 0.01261 -0.02663 8 O 0.00363 0.02198 0.05464 9 O 0.00315 0.06226 0.03077 10 O -0.01773 0.01461 0.02327 11 O 0.02149 0.01766 0.02548 12 O 0.00276 -0.06512 0.01440 13 O 0.07166 -0.03451 0.01730 14 O -0.00009 -0.02374 -0.33771 15 O 0.00018 -0.01212 0.54189 16 O -0.45323 0.01230 -0.65870 17 O 0.45334 0.01221 -0.65858 18 O 0.00224 0.03653 -0.09827 19 O -0.00070 -0.01027 0.36321 20 O -0.03770 -0.01516 -0.03918 21 O 0.03729 -0.01511 -0.04040 22 O -0.00653 0.03330 0.00246 23 O 0.00281 -0.01965 -0.07927 24 O 0.00230 0.01271 -0.00768 25 O -0.00319 0.01260 -0.00915 26 O 0.02298 0.08128 0.03741 27 O -0.01867 0.05721 0.02284 28 O 0.00027 -0.04413 -0.38614 29 O 0.00017 0.00680 0.49937 30 O -0.45174 -0.00587 -0.66949 31 O 0.45175 -0.00588 -0.66950 32 O 0.00009 0.03151 0.03023 33 O -0.00025 -0.05283 -0.09947 34 O -0.00342 0.00223 -0.05872 35 O 0.00332 0.00233 -0.05937 36 O 0.00286 -0.12846 0.27374 37 O 0.00033 -0.04064 0.03237 38 O 0.08916 -0.02311 -0.02403 39 O -0.09394 -0.02593 -0.02251 40 O -0.00426 -0.07945 0.01609 41 O -0.03743 0.00391 0.06081 42 O -0.01273 -0.01768 0.00048 43 O 0.00012 -0.00461 1.43160 44 O 0.00007 0.00492 1.39916 45 O 0.00013 -0.00110 1.43771 46 Ru 0.00002 -0.00792 1.63346 47 Ru -0.00032 0.03654 -2.37492 48 Ru -0.00047 -0.10820 0.28743 49 Ru 0.00009 0.09242 -0.25209 50 Ru 0.00171 0.00048 -0.02274 51 Ru 0.00170 0.01025 0.01332 52 Ru 0.00610 0.14080 0.00208 53 Ru 0.00087 -0.05014 -0.04313 54 Ru 0.00003 0.00749 1.63017 55 Ru -0.00038 -0.04696 -2.38538 56 Ru -0.00062 0.02654 0.35823 57 Ru 0.00022 -0.06181 -0.30355 58 Ru 0.00024 0.03935 0.01514 59 Ru -0.00121 -0.01302 0.00289 60 Ti 0.00587 -0.02121 0.04757 61 Ru 0.00003 0.00354 1.64813 62 Ru -0.00031 0.00952 -2.40422 63 Ru -0.00028 0.03179 0.26750 64 Ru -0.00072 0.03685 -0.45224 65 Ru 0.00130 0.03644 0.04703 66 Ru 0.00250 0.02278 0.10323 67 Ru 0.00187 -0.02340 0.00491 68 O 0.00544 -0.01607 0.02259 69 O -0.00462 0.03249 0.02527 70 O -0.01330 0.00211 0.13255 71 O -0.05277 -0.00203 0.03255 72 Ti 0.01222 0.00094 -0.04906 73 Ti -0.00200 0.11250 -0.05599 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197192 0.001568 20.164950 ( 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 -0.006603 -0.042618 23.340903 ( 0.0000, 0.0000, 0.0000) 9 O 3.197370 0.002415 22.718831 ( 0.0000, 0.0000, 0.0000) 10 O 1.232965 1.554202 21.409772 ( 0.0000, 0.0000, 0.0000) 11 O 5.161063 1.554650 21.408970 ( 0.0000, 0.0000, 0.0000) 12 O -0.001433 0.032809 25.947241 ( 0.0000, 0.0000, 0.0000) 13 O 4.465852 1.505181 24.734786 ( 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 3.197119 3.109897 20.185120 ( 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 3.013727 23.425329 ( 0.0000, 0.0000, 0.0000) 23 O 3.196853 3.101367 22.561027 ( 0.0000, 0.0000, 0.0000) 24 O 1.224885 4.677546 21.437520 ( 0.0000, 0.0000, 0.0000) 25 O 5.169261 4.677348 21.437433 ( 0.0000, 0.0000, 0.0000) 26 O 4.509636 4.591170 24.710320 ( 0.0000, 0.0000, 0.0000) 27 O 1.881226 4.590313 24.709027 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197303 6.211460 20.160717 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002716 6.337160 23.353636 ( 0.0000, 0.0000, 0.0000) 37 O 3.197401 6.201305 22.786421 ( 0.0000, 0.0000, 0.0000) 38 O 1.255776 7.770444 21.391028 ( 0.0000, 0.0000, 0.0000) 39 O 5.138070 7.770141 21.390236 ( 0.0000, 0.0000, 0.0000) 40 O -0.000988 6.253079 25.908995 ( 0.0000, 0.0000, 0.0000) 41 O 4.416941 7.769007 24.652918 ( 0.0000, 0.0000, 0.0000) 42 O 1.973542 7.771375 24.647137 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001031 0.001880 21.399160 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196847 1.539015 21.450898 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194636 -0.008888 24.944700 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002917 1.436807 24.556183 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000585 3.111785 21.457151 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196913 4.677672 21.463926 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195287 3.124129 25.123743 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000812 6.241665 21.357369 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196770 7.765943 21.471834 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195117 6.179993 24.832928 ( 0.0000, 0.0000, 0.0000) 68 O 3.184661 6.189654 26.521056 ( 0.0000, 0.0000, 0.0000) 69 O 3.193276 3.074109 26.769222 ( 0.0000, 0.0000, 0.0000) 70 O 3.185907 -0.072681 26.624884 ( 0.0000, 0.0000, 0.0000) 71 O 1.924234 1.503806 24.728684 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002062 7.847141 24.959557 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001472 5.006294 24.567513 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:06:34 -3.65 +inf -536.622862 3 1 iter: 2 20:07:34 -2.37 -2.52 -547.740783 3 1 iter: 3 20:08:34 -2.58 -1.61 -536.596384 4 1 iter: 4 20:09:35 -3.35 -2.74 -536.539344 3 1 iter: 5 20:10:35 -3.77 -3.10 -536.519503 3 1 iter: 6 20:11:35 -4.23 -3.44 -536.516101 3 1 iter: 7 20:12:35 -4.68 -3.89 -536.514503 2 1 iter: 8 20:13:35 -5.28 -3.95 -536.517530 2 1 iter: 9 20:14:36 -5.39 -3.69 -536.514252 2 1 iter: 10 20:15:36 -5.79 -4.07 -536.514794 2 1 iter: 11 20:16:36 -6.01 -4.25 -536.514396 2 1 iter: 12 20:17:36 -6.30 -4.31 -536.514452 2 1 iter: 13 20:18:37 -6.55 -4.45 -536.514507 2 1 iter: 14 20:19:37 -6.78 -4.46 -536.514436 2 1 iter: 15 20:20:37 -7.00 -4.60 -536.514067 2 1 iter: 16 20:21:38 -7.42 -4.69 -536.514447 2 1 Converged after 16 iterations. Dipole moment: (-55.431003, -41.093936, -0.502410) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.778666 Potential: -597.635623 External: +0.000000 XC: -397.621726 Entropy (-ST): -1.691289 Local: +24.809880 -------------------------- Free energy: -537.360092 Extrapolated: -536.514447 Dipole-layer corrected work functions: 5.685812, 7.210080 eV Fermi level: -6.44795 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53979 0.47649 0 335 -6.53229 0.46613 0 336 -6.47687 0.38121 0 337 -6.38967 0.23886 1 334 -6.50675 0.42861 1 335 -6.48485 0.39415 1 336 -6.45231 0.34060 1 337 -6.41150 0.27326 Gap: 0.041 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.03957 -0.34523 1 O 0.00022 0.02154 0.52166 2 O -0.46302 -0.00743 -0.65035 3 O 0.46316 -0.00736 -0.65030 4 O 0.00038 -0.03280 0.02987 5 O -0.00023 -0.09172 0.18587 6 O -0.05144 0.01046 -0.02637 7 O 0.05124 0.01041 -0.02680 8 O 0.00246 0.01708 0.04745 9 O 0.00234 0.05263 0.02239 10 O -0.01401 0.01272 0.01845 11 O 0.01746 0.01466 0.02131 12 O 0.00325 -0.03644 0.01235 13 O 0.08039 -0.02175 0.02226 14 O -0.00009 -0.02215 -0.33963 15 O 0.00015 -0.01240 0.53879 16 O -0.45460 0.01217 -0.65714 17 O 0.45471 0.01208 -0.65702 18 O 0.00068 0.02599 -0.04988 19 O -0.00043 -0.00778 0.36275 20 O -0.03769 -0.01279 -0.04154 21 O 0.03727 -0.01280 -0.04267 22 O -0.00588 0.00331 0.01375 23 O 0.00295 -0.01306 -0.08214 24 O -0.00142 0.01588 -0.00208 25 O 0.00146 0.01624 -0.00241 26 O 0.00991 0.06137 0.04258 27 O -0.00497 0.04018 0.03105 28 O 0.00028 -0.04410 -0.38844 29 O 0.00018 0.00623 0.49819 30 O -0.45305 -0.00564 -0.66798 31 O 0.45306 -0.00567 -0.66798 32 O -0.00005 0.02311 0.02943 33 O -0.00025 -0.04961 -0.08990 34 O -0.00340 0.00215 -0.06095 35 O 0.00330 0.00227 -0.06165 36 O 0.00323 -0.09422 0.19029 37 O 0.00033 -0.03790 0.01965 38 O 0.06264 -0.02210 -0.00353 39 O -0.06531 -0.02443 -0.00163 40 O -0.00439 -0.04148 0.01549 41 O -0.02919 0.01552 0.06722 42 O -0.01227 -0.00400 0.00724 43 O 0.00012 -0.00495 1.43338 44 O 0.00008 0.00467 1.40080 45 O 0.00012 -0.00057 1.43943 46 Ru 0.00001 -0.00755 1.63382 47 Ru -0.00032 0.03705 -2.37570 48 Ru -0.00046 -0.11222 0.29158 49 Ru -0.00000 0.09394 -0.25321 50 Ru 0.00095 -0.00207 -0.01159 51 Ru 0.00182 -0.00283 0.01617 52 Ru -0.00263 0.10326 0.05414 53 Ru 0.00239 -0.02792 -0.03601 54 Ru 0.00003 0.00741 1.63056 55 Ru -0.00039 -0.04763 -2.38554 56 Ru -0.00051 0.02674 0.33893 57 Ru 0.00018 -0.06330 -0.30145 58 Ru -0.00003 0.03039 0.00549 59 Ru -0.00033 -0.00059 0.00290 60 Ti 0.00771 -0.00371 0.04251 61 Ru 0.00003 0.00326 1.64884 62 Ru -0.00031 0.00980 -2.40453 63 Ru -0.00023 0.03615 0.27493 64 Ru -0.00074 0.03549 -0.45174 65 Ru 0.00098 0.03282 0.04107 66 Ru 0.00177 0.02050 0.07227 67 Ru -0.00282 -0.02358 0.02601 68 O 0.00354 -0.01642 0.02424 69 O -0.00316 0.02611 0.03010 70 O -0.01125 0.00292 0.08579 71 O -0.06192 0.00553 0.03545 72 Ti 0.00899 -0.02323 -0.02308 73 Ti -0.00032 0.05236 -0.01586 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197163 -0.002876 20.167344 ( 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 -0.006062 -0.037993 23.341218 ( 0.0000, 0.0000, 0.0000) 9 O 3.197190 0.004329 22.723610 ( 0.0000, 0.0000, 0.0000) 10 O 1.232492 1.556612 21.409699 ( 0.0000, 0.0000, 0.0000) 11 O 5.161780 1.557339 21.409083 ( 0.0000, 0.0000, 0.0000) 12 O -0.000983 0.030192 25.949610 ( 0.0000, 0.0000, 0.0000) 13 O 4.466241 1.505971 24.746542 ( 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 3.197277 3.112048 20.180602 ( 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 -0.000534 3.017949 23.423156 ( 0.0000, 0.0000, 0.0000) 23 O 3.196810 3.099497 22.562195 ( 0.0000, 0.0000, 0.0000) 24 O 1.225959 4.677578 21.437980 ( 0.0000, 0.0000, 0.0000) 25 O 5.167957 4.677167 21.437989 ( 0.0000, 0.0000, 0.0000) 26 O 4.510918 4.592899 24.719512 ( 0.0000, 0.0000, 0.0000) 27 O 1.879937 4.591074 24.717601 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197318 6.213683 20.163053 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002567 6.330110 23.364872 ( 0.0000, 0.0000, 0.0000) 37 O 3.197438 6.202123 22.793485 ( 0.0000, 0.0000, 0.0000) 38 O 1.258907 7.769718 21.393337 ( 0.0000, 0.0000, 0.0000) 39 O 5.134846 7.769283 21.393164 ( 0.0000, 0.0000, 0.0000) 40 O -0.001443 6.254274 25.915965 ( 0.0000, 0.0000, 0.0000) 41 O 4.415166 7.767575 24.663515 ( 0.0000, 0.0000, 0.0000) 42 O 1.973725 7.768510 24.655558 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000945 0.001993 21.397768 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196822 1.539642 21.450193 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195130 -0.005902 24.955634 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002433 1.439788 24.558454 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000414 3.113998 21.459993 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196715 4.676929 21.465504 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195035 3.123158 25.135973 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000886 6.242866 21.361233 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196685 7.766227 21.481515 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195223 6.179152 24.838184 ( 0.0000, 0.0000, 0.0000) 68 O 3.183696 6.190313 26.526028 ( 0.0000, 0.0000, 0.0000) 69 O 3.194052 3.070191 26.781570 ( 0.0000, 0.0000, 0.0000) 70 O 3.184111 -0.075006 26.638127 ( 0.0000, 0.0000, 0.0000) 71 O 1.924916 1.506383 24.740647 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001295 7.849240 24.959321 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001720 5.010274 24.575585 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:23:53 -2.23 +inf -537.345726 3 1 iter: 2 20:24:49 -1.41 -2.09 -614.755847 34 1 iter: 3 20:25:45 -1.93 -1.20 -545.991479 36 1 iter: 4 20:26:45 -1.85 -1.66 -536.820548 4 1 iter: 5 20:27:46 -2.73 -2.42 -536.711768 4 1 iter: 6 20:28:46 -3.24 -2.54 -536.601411 3 1 iter: 7 20:29:46 -3.07 -2.84 -536.622048 3 1 iter: 8 20:30:46 -3.74 -2.51 -536.543788 3 1 iter: 9 20:31:46 -4.29 -3.20 -536.529264 3 1 iter: 10 20:32:47 -4.36 -3.31 -536.520031 2 1 iter: 11 20:33:47 -4.50 -3.37 -536.524665 3 1 iter: 12 20:34:48 -4.80 -3.34 -536.524409 3 1 iter: 13 20:35:48 -5.12 -3.52 -536.523339 3 1 iter: 14 20:36:48 -5.34 -3.56 -536.523751 2 1 iter: 15 20:37:49 -5.04 -3.54 -536.518746 3 1 iter: 16 20:38:49 -5.47 -3.63 -536.520096 2 1 iter: 17 20:39:50 -5.57 -3.93 -536.519420 2 1 iter: 18 20:40:50 -6.01 -3.91 -536.520174 2 1 iter: 19 20:41:50 -6.39 -4.18 -536.520537 2 1 iter: 20 20:42:50 -6.11 -4.32 -536.520730 2 1 iter: 21 20:43:50 -6.19 -4.49 -536.520716 2 1 iter: 22 20:44:50 -6.49 -4.44 -536.520722 2 1 iter: 23 20:45:50 -7.02 -4.65 -536.520911 2 1 iter: 24 20:46:51 -7.30 -4.54 -536.520311 2 1 iter: 25 20:47:51 -7.31 -4.40 -536.521063 2 1 iter: 26 20:48:50 -7.53 -4.45 -536.520797 2 1 Converged after 26 iterations. Dipole moment: (-55.565403, -41.075195, -0.506277) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.298946 Potential: -596.420692 External: +0.000000 XC: -397.365055 Entropy (-ST): -1.690139 Local: +24.811074 -------------------------- Free energy: -537.365866 Extrapolated: -536.520797 Dipole-layer corrected work functions: 5.686538, 7.222539 eV Fermi level: -6.45454 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54740 0.47787 0 335 -6.53940 0.46685 0 336 -6.48419 0.38240 0 337 -6.39623 0.23881 1 334 -6.51388 0.42944 1 335 -6.49178 0.39470 1 336 -6.45869 0.34025 1 337 -6.41796 0.27304 Gap: 0.041 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.03749 -0.34596 1 O 0.00024 0.02347 0.52680 2 O -0.46190 -0.00749 -0.65218 3 O 0.46200 -0.00746 -0.65215 4 O 0.00051 0.02263 0.02118 5 O -0.00070 -0.09734 0.18595 6 O -0.05262 0.00582 -0.02396 7 O 0.05243 0.00585 -0.02439 8 O 0.00979 -0.01079 0.03869 9 O 0.00364 0.05041 0.02415 10 O -0.01145 0.00076 0.01118 11 O 0.01119 -0.00011 0.01386 12 O 0.00294 0.02562 -0.00819 13 O 0.10137 -0.03266 -0.04204 14 O -0.00010 -0.01823 -0.33812 15 O 0.00002 -0.01293 0.53760 16 O -0.45386 0.01218 -0.65918 17 O 0.45397 0.01212 -0.65907 18 O -0.00234 0.00793 0.04802 19 O -0.00042 -0.00170 0.36854 20 O -0.03626 -0.00817 -0.04462 21 O 0.03585 -0.00824 -0.04548 22 O -0.01527 -0.07566 0.07153 23 O 0.00333 0.00186 -0.10397 24 O -0.02321 0.03340 0.00877 25 O 0.02802 0.03601 0.00945 26 O -0.04825 0.02520 0.08576 27 O 0.04846 0.01782 0.06117 28 O 0.00027 -0.04391 -0.38845 29 O 0.00015 0.00472 0.50431 30 O -0.45237 -0.00554 -0.66976 31 O 0.45240 -0.00554 -0.66978 32 O -0.00075 -0.00427 0.02308 33 O -0.00101 -0.03970 -0.03734 34 O -0.00242 0.00189 -0.06557 35 O 0.00234 0.00201 -0.06633 36 O -0.00162 0.03244 -0.05216 37 O 0.00052 -0.06024 0.00793 38 O 0.00762 -0.02164 0.03714 39 O -0.00993 -0.02150 0.03744 40 O -0.00383 0.05091 0.02043 41 O -0.01053 0.07766 0.03100 42 O 0.02464 0.05915 0.03418 43 O 0.00016 -0.00677 1.43248 44 O 0.00009 0.00514 1.40036 45 O 0.00011 0.00069 1.43965 46 Ru -0.00001 -0.00744 1.63156 47 Ru -0.00031 0.03743 -2.37835 48 Ru -0.00058 -0.13048 0.31982 49 Ru -0.00013 0.10298 -0.25110 50 Ru -0.00032 0.01457 0.01613 51 Ru 0.00392 -0.03946 0.04194 52 Ru -0.01867 -0.00055 0.12048 53 Ru 0.00565 -0.02849 -0.01314 54 Ru 0.00003 0.00780 1.62768 55 Ru -0.00040 -0.04933 -2.38926 56 Ru 0.00013 0.03476 0.32159 57 Ru 0.00024 -0.06816 -0.28835 58 Ru -0.00242 0.01001 -0.03355 59 Ru 0.00289 0.04400 -0.00608 60 Ti 0.01064 0.07866 0.04603 61 Ru 0.00002 0.00289 1.64733 62 Ru -0.00031 0.01120 -2.40782 63 Ru -0.00009 0.04679 0.31351 64 Ru -0.00054 0.02837 -0.44226 65 Ru 0.00051 0.00412 -0.01460 66 Ru 0.00081 0.01650 -0.03909 67 Ru -0.01348 -0.03194 0.06871 68 O 0.01641 -0.01822 0.03575 69 O -0.00025 0.03559 -0.01113 70 O 0.01543 0.00601 -0.06078 71 O -0.09334 -0.01990 -0.01270 72 Ti 0.00023 -0.07577 0.04882 73 Ti 0.00724 -0.10876 0.08662 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197166 -0.003368 20.168070 ( 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 -0.005779 -0.037904 23.342096 ( 0.0000, 0.0000, 0.0000) 9 O 3.197218 0.005573 22.724859 ( 0.0000, 0.0000, 0.0000) 10 O 1.232108 1.557087 21.410029 ( 0.0000, 0.0000, 0.0000) 11 O 5.162205 1.557853 21.409501 ( 0.0000, 0.0000, 0.0000) 12 O -0.000872 0.029754 25.950499 ( 0.0000, 0.0000, 0.0000) 13 O 4.468234 1.505288 24.748096 ( 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 3.197267 3.112611 20.180337 ( 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 -0.000589 3.017441 23.424496 ( 0.0000, 0.0000, 0.0000) 23 O 3.196825 3.099145 22.559886 ( 0.0000, 0.0000, 0.0000) 24 O 1.225740 4.678135 21.438216 ( 0.0000, 0.0000, 0.0000) 25 O 5.168201 4.677722 21.438250 ( 0.0000, 0.0000, 0.0000) 26 O 4.510664 4.593411 24.722721 ( 0.0000, 0.0000, 0.0000) 27 O 1.880218 4.591286 24.720323 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197308 6.214038 20.163720 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002569 6.329511 23.366334 ( 0.0000, 0.0000, 0.0000) 37 O 3.197449 6.201225 22.795131 ( 0.0000, 0.0000, 0.0000) 38 O 1.259762 7.769265 21.394092 ( 0.0000, 0.0000, 0.0000) 39 O 5.133896 7.768808 21.394026 ( 0.0000, 0.0000, 0.0000) 40 O -0.001580 6.255281 25.917364 ( 0.0000, 0.0000, 0.0000) 41 O 4.414548 7.768464 24.666067 ( 0.0000, 0.0000, 0.0000) 42 O 1.974128 7.768843 24.657580 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000936 0.002217 21.397542 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196878 1.539003 21.450719 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194988 -0.005029 24.959064 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002279 1.439264 24.557922 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000424 3.114674 21.460253 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196716 4.677626 21.465695 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195173 3.124366 25.139616 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000891 6.243321 21.361150 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196684 7.766544 21.482803 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195070 6.178349 24.839891 ( 0.0000, 0.0000, 0.0000) 68 O 3.183813 6.190133 26.527603 ( 0.0000, 0.0000, 0.0000) 69 O 3.194079 3.070112 26.784495 ( 0.0000, 0.0000, 0.0000) 70 O 3.183985 -0.075681 26.640349 ( 0.0000, 0.0000, 0.0000) 71 O 1.923307 1.506281 24.742791 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001116 7.849004 24.960437 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001667 5.011183 24.576538 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:50:59 -3.41 +inf -536.528005 3 1 iter: 2 20:51:59 -3.08 -2.92 -538.633488 2 1 iter: 3 20:53:00 -3.30 -1.97 -536.542018 3 1 iter: 4 20:54:01 -4.07 -3.27 -536.528385 3 1 iter: 5 20:55:01 -4.48 -3.66 -536.522533 3 1 iter: 6 20:56:02 -5.02 -3.85 -536.522520 3 1 iter: 7 20:57:02 -5.68 -3.83 -536.524783 2 1 iter: 8 20:58:02 -5.70 -3.92 -536.523857 2 1 iter: 9 20:59:02 -5.99 -4.09 -536.522978 2 1 iter: 10 21:00:03 -6.15 -4.21 -536.523986 2 1 iter: 11 21:01:03 -6.27 -4.07 -536.522452 2 1 iter: 12 21:02:04 -6.58 -4.20 -536.523072 2 1 iter: 13 21:03:04 -6.83 -4.54 -536.523025 2 1 iter: 14 21:04:05 -7.31 -4.46 -536.522858 2 1 iter: 15 21:05:05 -7.62 -4.67 -536.522985 2 1 Converged after 15 iterations. Dipole moment: (-55.590335, -41.124648, -0.505054) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.397515 Potential: -596.507272 External: +0.000000 XC: -397.378278 Entropy (-ST): -1.690120 Local: +24.810109 -------------------------- Free energy: -537.368045 Extrapolated: -536.522985 Dipole-layer corrected work functions: 5.686447, 7.218736 eV Fermi level: -6.45259 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54582 0.47835 0 335 -6.53750 0.46691 0 336 -6.48135 0.38093 0 337 -6.39476 0.23955 1 334 -6.51184 0.42929 1 335 -6.48947 0.39411 1 336 -6.45652 0.33989 1 337 -6.41594 0.27292 Gap: 0.041 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 0.03781 -0.34672 1 O 0.00024 0.02365 0.52792 2 O -0.46230 -0.00741 -0.65136 3 O 0.46241 -0.00738 -0.65134 4 O 0.00054 0.02890 0.01028 5 O -0.00105 -0.09882 0.18739 6 O -0.05400 0.00523 -0.02240 7 O 0.05383 0.00526 -0.02297 8 O 0.01121 -0.03296 0.01198 9 O 0.00218 0.03267 0.02323 10 O -0.00508 -0.00025 0.00681 11 O 0.00418 -0.00232 0.00818 12 O 0.00368 0.02980 -0.01107 13 O 0.04678 -0.01280 -0.04233 14 O -0.00011 -0.01722 -0.33882 15 O 0.00003 -0.01302 0.53790 16 O -0.45431 0.01202 -0.65834 17 O 0.45442 0.01197 -0.65824 18 O -0.00214 -0.00068 0.04457 19 O -0.00049 0.00189 0.36991 20 O -0.03655 -0.00716 -0.04508 21 O 0.03617 -0.00722 -0.04599 22 O -0.01484 -0.05235 0.05123 23 O 0.00452 0.01681 -0.06311 24 O -0.02161 0.02669 0.00838 25 O 0.02520 0.02897 0.00888 26 O -0.03548 0.01197 0.09191 27 O 0.03369 0.00911 0.06762 28 O 0.00026 -0.04393 -0.38894 29 O 0.00016 0.00448 0.50521 30 O -0.45275 -0.00545 -0.66900 31 O 0.45278 -0.00545 -0.66902 32 O -0.00080 -0.00699 0.01200 33 O -0.00118 -0.03619 -0.03817 34 O -0.00239 0.00175 -0.06504 35 O 0.00233 0.00187 -0.06588 36 O -0.00339 0.04759 -0.07546 37 O 0.00019 -0.05764 0.01344 38 O -0.00879 -0.01379 0.04178 39 O 0.01017 -0.01245 0.04128 40 O -0.00236 0.02467 0.02550 41 O 0.00077 0.06846 0.00881 42 O 0.02746 0.06338 0.03355 43 O 0.00015 -0.00699 1.43251 44 O 0.00009 0.00501 1.40005 45 O 0.00011 0.00093 1.43973 46 Ru -0.00001 -0.00706 1.63206 47 Ru -0.00030 0.03824 -2.37961 48 Ru -0.00061 -0.13175 0.32318 49 Ru -0.00011 0.10300 -0.25082 50 Ru -0.00050 -0.00706 0.02952 51 Ru 0.00275 -0.02832 0.02484 52 Ru -0.01399 -0.02100 0.05528 53 Ru 0.00608 -0.02341 0.01664 54 Ru 0.00003 0.00784 1.62820 55 Ru -0.00040 -0.05038 -2.39001 56 Ru 0.00011 0.03509 0.32198 57 Ru 0.00023 -0.07006 -0.28881 58 Ru -0.00148 0.00203 -0.02490 59 Ru 0.00336 0.03747 -0.00755 60 Ti 0.01083 0.05255 0.02663 61 Ru 0.00002 0.00249 1.64804 62 Ru -0.00031 0.01153 -2.40865 63 Ru -0.00011 0.04869 0.31642 64 Ru -0.00048 0.02833 -0.44197 65 Ru 0.00027 0.01141 -0.00449 66 Ru 0.00014 0.01151 -0.03085 67 Ru -0.00914 0.01133 0.05439 68 O 0.01912 -0.01733 0.04224 69 O 0.00106 0.03564 0.00122 70 O 0.01481 0.01955 -0.01803 71 O -0.04313 -0.00701 -0.02013 72 Ti -0.00408 -0.05593 0.03800 73 Ti 0.00546 -0.13840 0.10224 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197182 -0.004302 20.169650 ( 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 -0.004863 -0.038431 23.343157 ( 0.0000, 0.0000, 0.0000) 9 O 3.197289 0.008680 22.728589 ( 0.0000, 0.0000, 0.0000) 10 O 1.231328 1.558479 21.410491 ( 0.0000, 0.0000, 0.0000) 11 O 5.163074 1.559284 21.410118 ( 0.0000, 0.0000, 0.0000) 12 O -0.000500 0.028706 25.951540 ( 0.0000, 0.0000, 0.0000) 13 O 4.472235 1.504206 24.751337 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197237 3.113885 20.179890 ( 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 -0.000885 3.016590 23.427864 ( 0.0000, 0.0000, 0.0000) 23 O 3.196989 3.098735 22.554625 ( 0.0000, 0.0000, 0.0000) 24 O 1.225042 4.679649 21.438867 ( 0.0000, 0.0000, 0.0000) 25 O 5.168988 4.679245 21.438945 ( 0.0000, 0.0000, 0.0000) 26 O 4.509885 4.594839 24.732157 ( 0.0000, 0.0000, 0.0000) 27 O 1.880924 4.592050 24.728141 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197270 6.214884 20.165361 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002693 6.328201 23.368618 ( 0.0000, 0.0000, 0.0000) 37 O 3.197476 6.198428 22.799669 ( 0.0000, 0.0000, 0.0000) 38 O 1.261248 7.768107 21.397203 ( 0.0000, 0.0000, 0.0000) 39 O 5.132311 7.767637 21.397399 ( 0.0000, 0.0000, 0.0000) 40 O -0.001937 6.257210 25.922476 ( 0.0000, 0.0000, 0.0000) 41 O 4.413461 7.771381 24.671649 ( 0.0000, 0.0000, 0.0000) 42 O 1.975615 7.770637 24.663102 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000914 0.002341 21.397579 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197041 1.537336 21.451582 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194620 -0.003741 24.966442 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001791 1.437617 24.557428 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000442 3.116293 21.460826 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196780 4.679641 21.465888 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195604 3.127751 25.147649 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000908 6.244532 21.361414 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196673 7.767381 21.485991 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194689 6.178019 24.844414 ( 0.0000, 0.0000, 0.0000) 68 O 3.184373 6.189553 26.532098 ( 0.0000, 0.0000, 0.0000) 69 O 3.194297 3.070426 26.790899 ( 0.0000, 0.0000, 0.0000) 70 O 3.183918 -0.076387 26.646306 ( 0.0000, 0.0000, 0.0000) 71 O 1.920144 1.506503 24.747575 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000844 7.847111 24.963219 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001531 5.010206 24.581830 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:07:20 -2.65 +inf -536.529950 3 1 iter: 2 21:08:20 -2.87 -2.87 -538.759042 3 1 iter: 3 21:09:20 -3.18 -1.96 -536.553676 3 1 iter: 4 21:10:20 -3.92 -3.18 -536.535911 3 1 iter: 5 21:11:20 -4.51 -3.32 -536.531412 3 1 iter: 6 21:12:21 -4.72 -3.58 -536.524947 3 1 iter: 7 21:13:18 -5.31 -3.47 -536.533724 3 1 iter: 8 21:14:13 -5.09 -3.52 -536.530657 2 1 iter: 9 21:15:14 -5.31 -3.63 -536.526134 3 1 iter: 10 21:16:14 -5.42 -3.55 -536.530022 2 1 iter: 11 21:17:15 -5.70 -3.67 -536.528708 2 1 iter: 12 21:18:15 -5.70 -3.93 -536.526401 3 1 iter: 13 21:19:15 -6.22 -4.03 -536.526597 2 1 iter: 14 21:20:15 -6.43 -3.95 -536.527268 2 1 iter: 15 21:21:16 -6.76 -4.35 -536.527651 2 1 iter: 16 21:22:16 -6.98 -4.46 -536.527299 2 1 iter: 17 21:23:17 -6.73 -4.40 -536.527709 2 1 iter: 18 21:24:17 -6.86 -4.67 -536.527485 2 1 iter: 19 21:25:17 -7.16 -4.82 -536.527498 2 1 iter: 20 21:26:17 -7.50 -4.82 -536.527722 2 1 Converged after 20 iterations. Dipole moment: (-55.653381, -41.215337, -0.503007) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.049306 Potential: -596.220018 External: +0.000000 XC: -397.316311 Entropy (-ST): -1.689704 Local: +24.804153 -------------------------- Free energy: -537.372574 Extrapolated: -536.527722 Dipole-layer corrected work functions: 5.686066, 7.212146 eV Fermi level: -6.44911 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54280 0.47898 0 335 -6.53401 0.46691 0 336 -6.47592 0.37776 0 337 -6.39228 0.24110 1 334 -6.50793 0.42864 1 335 -6.48548 0.39330 1 336 -6.45270 0.33933 1 337 -6.41214 0.27242 Gap: 0.041 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.03887 -0.34620 1 O 0.00026 0.02345 0.53435 2 O -0.46177 -0.00760 -0.65111 3 O 0.46187 -0.00761 -0.65109 4 O 0.00025 0.02658 0.00102 5 O -0.00143 -0.10164 0.19632 6 O -0.05517 0.00476 -0.01967 7 O 0.05496 0.00479 -0.02038 8 O 0.01035 -0.03872 -0.00175 9 O -0.00065 0.01597 0.01302 10 O -0.00269 -0.00713 0.00429 11 O 0.00105 -0.01145 0.00427 12 O 0.00342 0.02276 -0.00820 13 O -0.02081 0.00860 -0.02367 14 O -0.00013 -0.01534 -0.33683 15 O 0.00008 -0.01309 0.53982 16 O -0.45389 0.01228 -0.65809 17 O 0.45398 0.01225 -0.65801 18 O -0.00154 -0.00740 0.03630 19 O -0.00046 0.00919 0.37406 20 O -0.03737 -0.00562 -0.04332 21 O 0.03699 -0.00570 -0.04423 22 O -0.01255 -0.01706 0.02449 23 O 0.00587 0.03709 -0.00103 24 O -0.01884 0.01291 0.00059 25 O 0.01955 0.01348 0.00023 26 O -0.02449 -0.01280 0.09525 27 O 0.01769 -0.01401 0.09262 28 O 0.00020 -0.04424 -0.38828 29 O 0.00019 0.00413 0.51084 30 O -0.45226 -0.00549 -0.66864 31 O 0.45229 -0.00548 -0.66864 32 O -0.00077 -0.00909 -0.00556 33 O -0.00132 -0.02849 -0.03134 34 O -0.00186 0.00151 -0.06451 35 O 0.00177 0.00164 -0.06533 36 O -0.00409 0.00661 -0.02149 37 O -0.00073 -0.05882 0.02450 38 O -0.01712 0.00083 0.03213 39 O 0.02415 0.00423 0.02951 40 O 0.00121 -0.01926 0.01074 41 O 0.01351 0.03990 -0.02619 42 O 0.01776 0.05544 0.02273 43 O 0.00014 -0.00866 1.43470 44 O 0.00009 0.00522 1.40178 45 O 0.00009 0.00209 1.44170 46 Ru -0.00002 -0.00748 1.63172 47 Ru -0.00029 0.03949 -2.37667 48 Ru -0.00076 -0.13711 0.32443 49 Ru 0.00008 0.10246 -0.24613 50 Ru 0.00025 -0.01139 0.04187 51 Ru 0.00051 0.01150 0.01973 52 Ru 0.00745 -0.04999 -0.01267 53 Ru 0.00023 -0.01798 0.04141 54 Ru 0.00003 0.00819 1.62733 55 Ru -0.00037 -0.05143 -2.38668 56 Ru -0.00019 0.03902 0.32487 57 Ru 0.00031 -0.07354 -0.28454 58 Ru -0.00047 -0.01911 -0.01804 59 Ru 0.00300 0.00940 -0.00022 60 Ti 0.00997 0.02415 -0.00118 61 Ru 0.00001 0.00263 1.64794 62 Ru -0.00027 0.01150 -2.40665 63 Ru -0.00027 0.05316 0.32156 64 Ru -0.00015 0.02826 -0.44227 65 Ru 0.00082 0.00340 0.01119 66 Ru 0.00061 0.00129 -0.02757 67 Ru 0.00378 0.07760 0.05157 68 O 0.02844 -0.01552 0.04351 69 O 0.00180 0.04566 0.03280 70 O 0.01224 0.03726 0.04295 71 O 0.01300 0.00547 -0.01912 72 Ti -0.01092 -0.01670 0.02330 73 Ti 0.00004 -0.08227 0.05454 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197182 -0.006354 20.173541 ( 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 -0.002638 -0.037387 23.346593 ( 0.0000, 0.0000, 0.0000) 9 O 3.197193 0.014493 22.737067 ( 0.0000, 0.0000, 0.0000) 10 O 1.229787 1.561190 21.411634 ( 0.0000, 0.0000, 0.0000) 11 O 5.164737 1.562061 21.411718 ( 0.0000, 0.0000, 0.0000) 12 O 0.000359 0.028747 25.956623 ( 0.0000, 0.0000, 0.0000) 13 O 4.478164 1.502509 24.763344 ( 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 3.197192 3.116413 20.179586 ( 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 -0.001079 3.015505 23.433643 ( 0.0000, 0.0000, 0.0000) 23 O 3.197259 3.098687 22.547196 ( 0.0000, 0.0000, 0.0000) 24 O 1.223688 4.682505 21.440466 ( 0.0000, 0.0000, 0.0000) 25 O 5.170375 4.682014 21.440743 ( 0.0000, 0.0000, 0.0000) 26 O 4.508916 4.595812 24.756491 ( 0.0000, 0.0000, 0.0000) 27 O 1.881573 4.591716 24.749801 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197198 6.216441 20.168655 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002988 6.325117 23.374761 ( 0.0000, 0.0000, 0.0000) 37 O 3.197498 6.192906 22.812120 ( 0.0000, 0.0000, 0.0000) 38 O 1.264018 7.766260 21.403779 ( 0.0000, 0.0000, 0.0000) 39 O 5.129439 7.765858 21.404640 ( 0.0000, 0.0000, 0.0000) 40 O -0.002650 6.262593 25.932964 ( 0.0000, 0.0000, 0.0000) 41 O 4.411337 7.776493 24.686451 ( 0.0000, 0.0000, 0.0000) 42 O 1.978984 7.773772 24.678671 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000869 0.002778 21.398796 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197265 1.535212 21.454800 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194483 -0.003101 24.985554 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000819 1.436615 24.560507 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000433 3.119029 21.462345 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196861 4.683133 21.467975 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196445 3.133313 25.172033 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000977 6.246702 21.362908 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196586 7.768428 21.493780 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194265 6.177852 24.857164 ( 0.0000, 0.0000, 0.0000) 68 O 3.185644 6.188725 26.544540 ( 0.0000, 0.0000, 0.0000) 69 O 3.195060 3.069140 26.812700 ( 0.0000, 0.0000, 0.0000) 70 O 3.183183 -0.079087 26.665005 ( 0.0000, 0.0000, 0.0000) 71 O 1.915726 1.507406 24.762398 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000434 7.847561 24.969251 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001377 5.010037 24.594547 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:28:33 -1.83 +inf -537.582811 3 1 iter: 2 21:29:34 -1.24 -2.03 -636.943855 37 1 iter: 3 21:30:34 -1.73 -1.14 -545.660382 34 1 iter: 4 21:31:35 -1.69 -1.67 -537.469718 3 1 iter: 5 21:32:35 -2.52 -2.11 -536.818030 4 1 iter: 6 21:33:35 -3.09 -2.42 -536.670786 4 1 iter: 7 21:34:36 -2.94 -2.68 -536.626504 3 1 iter: 8 21:35:36 -3.55 -2.52 -536.573989 3 1 iter: 9 21:36:36 -3.93 -2.98 -536.543224 3 1 iter: 10 21:37:33 -3.92 -3.13 -536.527272 3 1 iter: 11 21:38:32 -4.15 -3.12 -536.538669 3 1 iter: 12 21:39:34 -4.40 -3.13 -536.534634 3 1 iter: 13 21:40:34 -4.69 -3.34 -536.533412 3 1 iter: 14 21:41:35 -4.90 -3.36 -536.535689 2 1 iter: 15 21:42:35 -4.66 -3.30 -536.525524 3 1 iter: 16 21:43:35 -4.97 -3.53 -536.526831 2 1 iter: 17 21:44:36 -5.26 -3.76 -536.526434 2 1 iter: 18 21:45:36 -5.63 -3.86 -536.526794 3 1 iter: 19 21:46:36 -6.08 -3.79 -536.527120 2 1 iter: 20 21:47:37 -5.91 -4.04 -536.529050 3 1 iter: 21 21:48:37 -6.31 -4.00 -536.526675 2 1 iter: 22 21:49:38 -5.98 -3.97 -536.527810 2 1 iter: 23 21:50:38 -6.04 -4.38 -536.527866 2 1 iter: 24 21:51:38 -6.47 -4.45 -536.527736 2 1 iter: 25 21:52:39 -6.62 -4.49 -536.528272 2 1 iter: 26 21:53:39 -6.97 -4.23 -536.528139 2 1 iter: 27 21:54:40 -7.08 -4.56 -536.527600 2 1 iter: 28 21:55:40 -7.29 -4.69 -536.528025 2 1 iter: 29 21:56:41 -7.49 -4.75 -536.527914 2 1 Converged after 29 iterations. Dipole moment: (-55.818571, -41.429463, -0.500551) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.340510 Potential: -594.830968 External: +0.000000 XC: -396.992044 Entropy (-ST): -1.689889 Local: +24.799532 -------------------------- Free energy: -537.372859 Extrapolated: -536.527914 Dipole-layer corrected work functions: 5.686479, 7.205109 eV Fermi level: -6.44579 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54140 0.48156 0 335 -6.53019 0.46620 0 336 -6.46857 0.37113 0 337 -6.39083 0.24396 1 334 -6.50388 0.42751 1 335 -6.48108 0.39154 1 336 -6.44853 0.33790 1 337 -6.40840 0.27172 Gap: 0.040 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=337, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.04064 -0.34690 1 O 0.00028 0.02416 0.54586 2 O -0.46128 -0.00755 -0.65221 3 O 0.46135 -0.00761 -0.65220 4 O 0.00024 0.02943 -0.00719 5 O -0.00251 -0.11013 0.22132 6 O -0.05871 0.00360 -0.01437 7 O 0.05844 0.00367 -0.01549 8 O 0.01062 -0.07007 -0.02875 9 O -0.00222 0.00859 -0.00745 10 O 0.01311 -0.02556 -0.00077 11 O -0.01521 -0.03489 -0.00456 12 O 0.00087 -0.00319 -0.00680 13 O -0.12598 0.02911 0.00458 14 O -0.00016 -0.01221 -0.33595 15 O 0.00014 -0.01403 0.54445 16 O -0.45356 0.01200 -0.65925 17 O 0.45362 0.01203 -0.65921 18 O -0.00012 -0.02850 0.02678 19 O -0.00064 0.02079 0.38239 20 O -0.03815 -0.00277 -0.04285 21 O 0.03781 -0.00288 -0.04381 22 O -0.01191 0.03278 -0.02878 23 O 0.00392 0.05157 0.07853 24 O -0.00949 -0.01372 -0.00927 25 O 0.00850 -0.01370 -0.01140 26 O 0.02818 -0.01779 0.00165 27 O -0.02016 -0.01286 0.02458 28 O 0.00008 -0.04502 -0.38832 29 O 0.00023 0.00320 0.52075 30 O -0.45176 -0.00520 -0.66976 31 O 0.45181 -0.00516 -0.66975 32 O -0.00094 -0.01164 -0.03401 33 O -0.00196 -0.01156 -0.00876 34 O -0.00105 0.00146 -0.06412 35 O 0.00097 0.00156 -0.06504 36 O 0.00031 -0.02990 0.03176 37 O -0.00251 -0.02270 -0.02541 38 O -0.05891 0.02765 0.00638 39 O 0.06577 0.03368 -0.00558 40 O 0.00424 -0.06101 -0.02943 41 O 0.02868 -0.00647 -0.07836 42 O -0.03603 0.02566 -0.08312 43 O 0.00013 -0.01015 1.43379 44 O 0.00010 0.00482 1.39984 45 O 0.00005 0.00348 1.44160 46 Ru -0.00005 -0.00653 1.63018 47 Ru -0.00030 0.04226 -2.37982 48 Ru -0.00098 -0.14623 0.33937 49 Ru 0.00043 0.10082 -0.23927 50 Ru 0.00191 -0.02791 0.05321 51 Ru -0.00325 0.06109 -0.00526 52 Ru 0.02577 -0.03964 -0.06663 53 Ru -0.00439 0.00269 0.06719 54 Ru 0.00003 0.00800 1.62501 55 Ru -0.00032 -0.05533 -2.38822 56 Ru -0.00058 0.04607 0.33084 57 Ru 0.00046 -0.08030 -0.27866 58 Ru 0.00044 -0.03960 -0.00131 59 Ru 0.00256 -0.01495 0.01197 60 Ti 0.00802 -0.05910 -0.08205 61 Ru -0.00001 0.00200 1.64686 62 Ru -0.00023 0.01301 -2.40898 63 Ru -0.00051 0.06059 0.33721 64 Ru 0.00050 0.03001 -0.43896 65 Ru 0.00173 -0.00361 0.03830 66 Ru 0.00155 -0.01453 -0.02114 67 Ru 0.01963 0.16089 0.02345 68 O 0.04103 -0.02313 0.09210 69 O -0.00575 0.05068 0.07596 70 O -0.01637 0.06425 0.05897 71 O 0.09818 0.01681 -0.01958 72 Ti -0.01666 0.01831 -0.00472 73 Ti -0.00737 -0.00540 -0.00099 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197191 -0.004858 20.172122 ( 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 -0.003343 -0.038331 23.345541 ( 0.0000, 0.0000, 0.0000) 9 O 3.197249 0.012712 22.733623 ( 0.0000, 0.0000, 0.0000) 10 O 1.230468 1.559678 21.411304 ( 0.0000, 0.0000, 0.0000) 11 O 5.163971 1.560408 21.411196 ( 0.0000, 0.0000, 0.0000) 12 O 0.000046 0.029268 25.954125 ( 0.0000, 0.0000, 0.0000) 13 O 4.475270 1.503209 24.757529 ( 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 3.197187 3.115139 20.180514 ( 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 -0.001358 3.015473 23.431406 ( 0.0000, 0.0000, 0.0000) 23 O 3.197264 3.099476 22.550444 ( 0.0000, 0.0000, 0.0000) 24 O 1.223862 4.681567 21.439745 ( 0.0000, 0.0000, 0.0000) 25 O 5.170227 4.681147 21.439923 ( 0.0000, 0.0000, 0.0000) 26 O 4.508935 4.595609 24.747394 ( 0.0000, 0.0000, 0.0000) 27 O 1.881710 4.592005 24.741797 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197210 6.215574 20.167203 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002900 6.325991 23.372708 ( 0.0000, 0.0000, 0.0000) 37 O 3.197466 6.194022 22.806712 ( 0.0000, 0.0000, 0.0000) 38 O 1.262427 7.767058 21.401438 ( 0.0000, 0.0000, 0.0000) 39 O 5.131157 7.766703 21.401888 ( 0.0000, 0.0000, 0.0000) 40 O -0.002331 6.259761 25.928269 ( 0.0000, 0.0000, 0.0000) 41 O 4.412478 7.775251 24.679505 ( 0.0000, 0.0000, 0.0000) 42 O 1.977540 7.773579 24.671709 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000872 0.002465 21.399293 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197181 1.536503 21.454137 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194659 -0.003764 24.977530 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001234 1.436787 24.560303 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000462 3.117487 21.461081 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196898 4.681852 21.467218 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196337 3.131010 25.161164 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000917 6.245785 21.362875 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196657 7.768045 21.489706 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194530 6.179454 24.852897 ( 0.0000, 0.0000, 0.0000) 68 O 3.185834 6.188559 26.540701 ( 0.0000, 0.0000, 0.0000) 69 O 3.194694 3.070896 26.803824 ( 0.0000, 0.0000, 0.0000) 70 O 3.183583 -0.076931 26.657447 ( 0.0000, 0.0000, 0.0000) 71 O 1.917751 1.507002 24.755460 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000825 7.846752 24.966706 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001440 5.008324 24.590432 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:58:56 -2.60 +inf -536.603161 3 1 iter: 2 21:59:56 -2.72 -2.79 -540.399232 4 1 iter: 3 22:00:56 -2.98 -1.78 -536.572727 4 1 iter: 4 22:01:57 -3.66 -2.92 -536.563512 3 1 iter: 5 22:02:54 -4.32 -3.10 -536.561632 3 1 iter: 6 22:03:49 -4.81 -3.02 -536.535594 3 1 iter: 7 22:04:50 -5.23 -3.45 -536.532238 3 1 iter: 8 22:05:50 -5.39 -3.51 -536.530130 2 1 iter: 9 22:06:50 -5.49 -3.61 -536.531556 2 1 iter: 10 22:07:51 -5.40 -3.80 -536.534127 3 1 iter: 11 22:08:51 -5.70 -3.57 -536.528969 3 1 iter: 12 22:09:52 -5.53 -3.59 -536.533753 2 1 iter: 13 22:10:52 -5.65 -3.57 -536.532033 2 1 iter: 14 22:11:52 -5.83 -3.88 -536.531513 2 1 iter: 15 22:12:52 -6.15 -3.92 -536.530387 2 1 iter: 16 22:13:52 -6.58 -4.36 -536.530751 2 1 iter: 17 22:14:52 -6.71 -4.29 -536.530344 2 1 iter: 18 22:15:52 -6.71 -4.60 -536.530315 2 1 iter: 19 22:16:53 -6.96 -4.61 -536.530431 2 1 iter: 20 22:17:53 -7.13 -4.67 -536.530185 2 1 iter: 21 22:18:54 -7.40 -4.58 -536.530379 2 1 Converged after 21 iterations. Dipole moment: (-55.737526, -41.495695, -0.501429) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.845826 Potential: -595.232996 External: +0.000000 XC: -397.090350 Entropy (-ST): -1.690419 Local: +24.792350 -------------------------- Free energy: -537.375589 Extrapolated: -536.530379 Dipole-layer corrected work functions: 5.686382, 7.207674 eV Fermi level: -6.44703 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54191 0.48058 0 335 -6.53154 0.46636 0 336 -6.47126 0.37353 0 337 -6.39128 0.24275 1 334 -6.50539 0.42794 1 335 -6.48263 0.39206 1 336 -6.45009 0.33843 1 337 -6.40992 0.27218 Gap: 0.040 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.03968 -0.34675 1 O 0.00027 0.02354 0.54074 2 O -0.46213 -0.00744 -0.65135 3 O 0.46223 -0.00748 -0.65134 4 O -0.00049 0.02390 -0.00938 5 O -0.00197 -0.10785 0.21688 6 O -0.05756 0.00490 -0.01665 7 O 0.05733 0.00496 -0.01763 8 O 0.00918 -0.04945 -0.00913 9 O -0.00168 0.00064 -0.01238 10 O 0.01006 -0.01491 0.00068 11 O -0.01156 -0.02131 -0.00250 12 O 0.00078 -0.00810 -0.00311 13 O -0.08266 0.01974 -0.00818 14 O -0.00014 -0.01359 -0.33661 15 O 0.00014 -0.01354 0.54283 16 O -0.45434 0.01204 -0.65828 17 O 0.45441 0.01204 -0.65822 18 O -0.00018 -0.02161 0.01914 19 O -0.00056 0.01386 0.37729 20 O -0.03822 -0.00470 -0.04283 21 O 0.03788 -0.00479 -0.04384 22 O -0.01032 0.01665 -0.01417 23 O 0.00399 0.04435 0.05924 24 O -0.00630 -0.01035 -0.00614 25 O 0.00580 -0.01004 -0.00817 26 O 0.00202 -0.01600 0.02459 27 O -0.00417 -0.01690 0.02877 28 O 0.00012 -0.04482 -0.38847 29 O 0.00023 0.00353 0.51579 30 O -0.45260 -0.00535 -0.66894 31 O 0.45264 -0.00531 -0.66893 32 O -0.00041 -0.00735 -0.02760 33 O -0.00156 -0.01667 -0.01417 34 O -0.00190 0.00169 -0.06348 35 O 0.00182 0.00180 -0.06440 36 O -0.00243 -0.02732 0.02131 37 O -0.00150 -0.03135 -0.00622 38 O -0.02970 0.01630 0.01581 39 O 0.03658 0.02022 0.00887 40 O 0.00471 -0.04457 -0.01368 41 O 0.01678 -0.00909 -0.07003 42 O -0.01062 0.01776 -0.04608 43 O 0.00013 -0.00926 1.43410 44 O 0.00010 0.00501 1.40024 45 O 0.00006 0.00264 1.44132 46 Ru -0.00003 -0.00691 1.63173 47 Ru -0.00031 0.04151 -2.37890 48 Ru -0.00084 -0.13969 0.33213 49 Ru 0.00025 0.09910 -0.24198 50 Ru 0.00198 -0.01562 0.03084 51 Ru -0.00192 0.03497 -0.00083 52 Ru 0.01362 -0.01276 -0.02843 53 Ru -0.00201 -0.00389 0.03397 54 Ru 0.00003 0.00817 1.62691 55 Ru -0.00034 -0.05369 -2.38801 56 Ru -0.00054 0.04199 0.33246 57 Ru 0.00034 -0.07563 -0.28147 58 Ru -0.00015 -0.02228 0.00313 59 Ru 0.00170 -0.00140 0.00679 60 Ti 0.00467 -0.02273 0.00091 61 Ru -0.00000 0.00215 1.64829 62 Ru -0.00025 0.01205 -2.40846 63 Ru -0.00047 0.05659 0.32544 64 Ru 0.00020 0.03019 -0.43820 65 Ru 0.00130 -0.00484 0.02268 66 Ru 0.00103 -0.00537 -0.00867 67 Ru 0.00912 0.10640 0.03740 68 O 0.03898 -0.01845 0.04693 69 O -0.00635 0.05282 0.02070 70 O -0.00411 0.05904 0.04970 71 O 0.06515 0.00948 -0.02451 72 Ti -0.00945 -0.00008 0.00503 73 Ti -0.00316 -0.00647 -0.01360 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197190 -0.003149 20.170961 ( 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 -0.003718 -0.040642 23.345008 ( 0.0000, 0.0000, 0.0000) 9 O 3.197317 0.011788 22.730732 ( 0.0000, 0.0000, 0.0000) 10 O 1.230960 1.558209 21.411375 ( 0.0000, 0.0000, 0.0000) 11 O 5.163387 1.558728 21.411065 ( 0.0000, 0.0000, 0.0000) 12 O -0.000172 0.029590 25.952218 ( 0.0000, 0.0000, 0.0000) 13 O 4.472471 1.503703 24.751620 ( 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 3.197160 3.113889 20.181468 ( 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 -0.001974 3.015190 23.429903 ( 0.0000, 0.0000, 0.0000) 23 O 3.197399 3.100963 22.552966 ( 0.0000, 0.0000, 0.0000) 24 O 1.223637 4.680967 21.439066 ( 0.0000, 0.0000, 0.0000) 25 O 5.170506 4.680638 21.439114 ( 0.0000, 0.0000, 0.0000) 26 O 4.508359 4.595652 24.741121 ( 0.0000, 0.0000, 0.0000) 27 O 1.882315 4.592240 24.736099 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197211 6.214834 20.165729 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002899 6.326803 23.371274 ( 0.0000, 0.0000, 0.0000) 37 O 3.197424 6.193423 22.802300 ( 0.0000, 0.0000, 0.0000) 38 O 1.261290 7.767702 21.399789 ( 0.0000, 0.0000, 0.0000) 39 O 5.132521 7.767436 21.399793 ( 0.0000, 0.0000, 0.0000) 40 O -0.002001 6.256619 25.924017 ( 0.0000, 0.0000, 0.0000) 41 O 4.413462 7.774759 24.672433 ( 0.0000, 0.0000, 0.0000) 42 O 1.976554 7.774255 24.665288 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000835 0.001872 21.400164 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197124 1.537780 21.453776 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194833 -0.004137 24.971151 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001543 1.436110 24.560191 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000517 3.116058 21.459948 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196980 4.681203 21.466395 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196434 3.129410 25.152926 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000835 6.245217 21.363085 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196747 7.767911 21.486164 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194738 6.182287 24.850483 ( 0.0000, 0.0000, 0.0000) 68 O 3.186919 6.187784 26.538106 ( 0.0000, 0.0000, 0.0000) 69 O 3.194267 3.073914 26.796075 ( 0.0000, 0.0000, 0.0000) 70 O 3.184106 -0.073860 26.651546 ( 0.0000, 0.0000, 0.0000) 71 O 1.919661 1.506592 24.748694 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001261 7.845384 24.965022 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001452 5.006015 24.586715 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:21:08 -2.76 +inf -536.602148 3 1 iter: 2 22:22:09 -2.74 -2.78 -540.677917 4 1 iter: 3 22:23:09 -2.99 -1.76 -536.555206 4 1 iter: 4 22:24:10 -3.61 -3.13 -536.563603 3 1 iter: 5 22:25:10 -4.56 -3.04 -536.537709 3 1 iter: 6 22:26:11 -4.96 -3.57 -536.535561 3 1 iter: 7 22:27:08 -5.35 -3.58 -536.532253 2 1 iter: 8 22:28:04 -5.40 -3.53 -536.532632 2 1 iter: 9 22:29:04 -5.49 -3.81 -536.532352 2 1 iter: 10 22:30:05 -5.74 -3.83 -536.531831 2 1 iter: 11 22:31:05 -5.64 -3.91 -536.533111 2 1 iter: 12 22:32:06 -5.71 -3.80 -536.531155 3 1 iter: 13 22:33:06 -5.84 -4.05 -536.529298 2 1 iter: 14 22:34:06 -5.89 -3.46 -536.531625 2 1 iter: 15 22:35:07 -6.48 -4.17 -536.531166 2 1 iter: 16 22:36:07 -6.70 -4.40 -536.531073 2 1 iter: 17 22:37:08 -7.00 -4.52 -536.531214 2 1 iter: 18 22:38:08 -7.35 -4.57 -536.530916 2 1 iter: 19 22:39:09 -6.95 -4.62 -536.530500 2 1 iter: 20 22:40:09 -7.12 -4.22 -536.531445 2 1 iter: 21 22:41:10 -7.09 -4.39 -536.530918 2 1 iter: 22 22:42:10 -7.11 -4.79 -536.530914 2 1 iter: 23 22:43:11 -7.46 -4.87 -536.530949 2 1 Converged after 23 iterations. Dipole moment: (-55.662702, -41.594337, -0.500626) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.319456 Potential: -595.626721 External: +0.000000 XC: -397.177085 Entropy (-ST): -1.691088 Local: +24.798945 -------------------------- Free energy: -537.376493 Extrapolated: -536.530949 Dipole-layer corrected work functions: 5.686666, 7.205521 eV Fermi level: -6.44609 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54041 0.47983 0 335 -6.53078 0.46661 0 336 -6.47122 0.37500 0 337 -6.38986 0.24200 1 334 -6.50464 0.42822 1 335 -6.48183 0.39227 1 336 -6.44932 0.33870 1 337 -6.40923 0.27257 Gap: 0.040 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.03874 -0.34684 1 O 0.00026 0.02307 0.53759 2 O -0.46228 -0.00729 -0.65164 3 O 0.46240 -0.00732 -0.65162 4 O -0.00092 0.01124 -0.00288 5 O -0.00140 -0.10584 0.21915 6 O -0.05604 0.00643 -0.01914 7 O 0.05583 0.00649 -0.02001 8 O 0.00467 -0.01372 0.01566 9 O -0.00121 -0.00612 -0.00619 10 O 0.00501 -0.00173 0.00082 11 O -0.00490 -0.00467 -0.00090 12 O 0.00057 -0.02334 0.00882 13 O -0.03131 0.01523 0.00978 14 O -0.00012 -0.01467 -0.33753 15 O 0.00018 -0.01339 0.54106 16 O -0.45440 0.01187 -0.65856 17 O 0.45447 0.01184 -0.65849 18 O 0.00011 -0.00716 0.00177 19 O -0.00038 0.00783 0.37246 20 O -0.03803 -0.00676 -0.04265 21 O 0.03767 -0.00682 -0.04373 22 O -0.00515 0.00196 0.00385 23 O 0.00247 0.02491 0.02394 24 O 0.00096 -0.00851 -0.00169 25 O -0.00080 -0.00828 -0.00351 26 O 0.00454 -0.00230 0.05115 27 O -0.00393 0.00281 0.06559 28 O 0.00016 -0.04437 -0.38853 29 O 0.00023 0.00368 0.51217 30 O -0.45278 -0.00534 -0.66932 31 O 0.45281 -0.00530 -0.66930 32 O 0.00017 0.00019 -0.01191 33 O -0.00101 -0.01957 -0.01583 34 O -0.00243 0.00223 -0.06297 35 O 0.00232 0.00231 -0.06388 36 O -0.00308 -0.03535 0.02343 37 O -0.00078 -0.02532 0.03276 38 O 0.00099 0.00260 0.02369 39 O 0.00267 0.00481 0.02181 40 O 0.00202 -0.00940 0.03227 41 O 0.00990 -0.00455 -0.01254 42 O 0.00842 0.00425 0.02699 43 O 0.00012 -0.00818 1.43353 44 O 0.00012 0.00477 1.39936 45 O 0.00006 0.00197 1.44043 46 Ru -0.00000 -0.00686 1.63173 47 Ru -0.00036 0.04130 -2.38068 48 Ru -0.00074 -0.13289 0.32746 49 Ru 0.00012 0.09671 -0.24300 50 Ru 0.00183 -0.00423 0.00802 51 Ru -0.00112 0.02152 0.00325 52 Ru 0.00440 0.02474 -0.02148 53 Ru -0.00265 -0.00560 -0.00490 54 Ru 0.00004 0.00794 1.62705 55 Ru -0.00035 -0.05285 -2.38978 56 Ru -0.00064 0.03741 0.33389 57 Ru 0.00023 -0.07125 -0.28327 58 Ru -0.00082 -0.01109 0.00929 59 Ru 0.00063 0.00188 0.00707 60 Ti -0.00015 0.01098 0.00102 61 Ru 0.00001 0.00231 1.64803 62 Ru -0.00025 0.01145 -2.41005 63 Ru -0.00046 0.05382 0.31454 64 Ru -0.00003 0.03142 -0.43735 65 Ru 0.00115 -0.00899 0.00838 66 Ru 0.00146 -0.00208 0.00513 67 Ru 0.00216 0.04922 0.00520 68 O 0.03053 -0.00962 0.04226 69 O 0.00309 0.02001 0.04765 70 O 0.00962 0.04498 0.04394 71 O 0.03181 0.00771 0.00896 72 Ti -0.00160 -0.01284 0.00571 73 Ti -0.00103 -0.00648 -0.03200 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197176 -0.003403 20.171704 ( 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 -0.003184 -0.040370 23.345624 ( 0.0000, 0.0000, 0.0000) 9 O 3.197263 0.012823 22.732272 ( 0.0000, 0.0000, 0.0000) 10 O 1.230905 1.558596 21.411463 ( 0.0000, 0.0000, 0.0000) 11 O 5.163462 1.559047 21.411191 ( 0.0000, 0.0000, 0.0000) 12 O 0.000007 0.029308 25.953026 ( 0.0000, 0.0000, 0.0000) 13 O 4.472285 1.503846 24.754534 ( 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 3.197166 3.114127 20.181508 ( 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 -0.002084 3.015472 23.430413 ( 0.0000, 0.0000, 0.0000) 23 O 3.197488 3.101434 22.552933 ( 0.0000, 0.0000, 0.0000) 24 O 1.223470 4.681222 21.439288 ( 0.0000, 0.0000, 0.0000) 25 O 5.170671 4.680873 21.439342 ( 0.0000, 0.0000, 0.0000) 26 O 4.508434 4.595842 24.746164 ( 0.0000, 0.0000, 0.0000) 27 O 1.882233 4.592242 24.740911 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197197 6.215122 20.166089 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002971 6.325151 23.373308 ( 0.0000, 0.0000, 0.0000) 37 O 3.197407 6.192266 22.804850 ( 0.0000, 0.0000, 0.0000) 38 O 1.261446 7.767568 21.401470 ( 0.0000, 0.0000, 0.0000) 39 O 5.132419 7.767367 21.401526 ( 0.0000, 0.0000, 0.0000) 40 O -0.002096 6.257268 25.926432 ( 0.0000, 0.0000, 0.0000) 41 O 4.413324 7.775387 24.674848 ( 0.0000, 0.0000, 0.0000) 42 O 1.976973 7.774751 24.668127 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000785 0.001908 21.400749 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197126 1.538098 21.454383 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195001 -0.003808 24.974945 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001398 1.436357 24.561465 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000515 3.116268 21.460348 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197004 4.681676 21.467083 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196579 3.130035 25.157487 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000828 6.245334 21.364040 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196752 7.767977 21.487857 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194787 6.183617 24.853447 ( 0.0000, 0.0000, 0.0000) 68 O 3.187688 6.187456 26.541563 ( 0.0000, 0.0000, 0.0000) 69 O 3.194446 3.073973 26.801030 ( 0.0000, 0.0000, 0.0000) 70 O 3.183858 -0.073449 26.655889 ( 0.0000, 0.0000, 0.0000) 71 O 1.919942 1.507081 24.751875 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001262 7.845324 24.965961 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001486 5.005612 24.589684 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:45:26 -3.19 +inf -536.526213 3 1 iter: 2 22:46:26 -3.41 -3.13 -537.037139 4 1 iter: 3 22:47:27 -3.61 -2.30 -536.602755 3 1 iter: 4 22:48:27 -4.15 -2.65 -536.541527 3 1 iter: 5 22:49:27 -5.09 -3.41 -536.534883 3 1 iter: 6 22:50:24 -5.32 -3.86 -536.530498 2 1 iter: 7 22:51:19 -5.94 -3.77 -536.534086 3 1 iter: 8 22:52:20 -5.75 -3.99 -536.533676 2 1 iter: 9 22:53:20 -6.06 -3.92 -536.531819 2 1 iter: 10 22:54:20 -6.04 -4.19 -536.532499 2 1 iter: 11 22:55:21 -6.33 -4.10 -536.531280 2 1 iter: 12 22:56:21 -6.52 -3.95 -536.532273 2 1 iter: 13 22:57:22 -6.57 -4.40 -536.531102 2 1 iter: 14 22:58:22 -6.97 -4.11 -536.531557 2 1 iter: 15 22:59:22 -7.17 -4.29 -536.531689 2 1 iter: 16 23:00:23 -7.49 -4.48 -536.531764 2 1 Converged after 16 iterations. Dipole moment: (-55.694618, -41.712853, -0.500860) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.669751 Potential: -595.106526 External: +0.000000 XC: -397.051880 Entropy (-ST): -1.691704 Local: +24.802743 -------------------------- Free energy: -537.377616 Extrapolated: -536.531764 Dipole-layer corrected work functions: 5.686897, 7.206463 eV Fermi level: -6.44668 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54154 0.48056 0 335 -6.53127 0.46647 0 336 -6.47136 0.37426 0 337 -6.39046 0.24203 1 334 -6.50526 0.42827 1 335 -6.48224 0.39198 1 336 -6.44981 0.33855 1 337 -6.40988 0.27269 Gap: 0.040 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.03834 -0.34739 1 O 0.00026 0.02278 0.53977 2 O -0.46249 -0.00736 -0.65134 3 O 0.46261 -0.00739 -0.65132 4 O -0.00120 0.01195 -0.00404 5 O -0.00139 -0.10892 0.22752 6 O -0.05673 0.00618 -0.01900 7 O 0.05649 0.00624 -0.01992 8 O 0.00238 -0.01450 0.01845 9 O -0.00041 -0.00939 -0.00784 10 O 0.00627 -0.00516 0.00166 11 O -0.00594 -0.00898 -0.00031 12 O -0.00189 -0.01621 0.00558 13 O -0.02646 0.01118 -0.01187 14 O -0.00010 -0.01389 -0.33743 15 O 0.00018 -0.01341 0.54301 16 O -0.45466 0.01201 -0.65826 17 O 0.45472 0.01200 -0.65818 18 O 0.00011 -0.01070 0.01065 19 O -0.00037 0.00834 0.37755 20 O -0.03830 -0.00645 -0.04299 21 O 0.03794 -0.00652 -0.04405 22 O -0.00588 0.00146 0.00428 23 O 0.00157 0.02748 0.04040 24 O 0.00547 -0.01117 -0.00417 25 O -0.00493 -0.01026 -0.00651 26 O 0.00226 0.00265 0.02086 27 O -0.00158 0.00652 0.02461 28 O 0.00015 -0.04452 -0.38926 29 O 0.00022 0.00376 0.51399 30 O -0.45298 -0.00540 -0.66896 31 O 0.45302 -0.00535 -0.66893 32 O 0.00040 0.00305 -0.01472 33 O -0.00103 -0.01550 -0.00014 34 O -0.00239 0.00246 -0.06343 35 O 0.00224 0.00252 -0.06438 36 O -0.00069 -0.02065 0.01052 37 O -0.00143 -0.01948 0.01403 38 O -0.00310 0.00504 0.01265 39 O 0.00588 0.00762 0.00842 40 O 0.00454 -0.00763 0.00894 41 O 0.00662 -0.00765 -0.03624 42 O 0.00499 0.00421 -0.00436 43 O 0.00013 -0.00865 1.43113 44 O 0.00013 0.00502 1.39688 45 O 0.00005 0.00221 1.43827 46 Ru -0.00000 -0.00715 1.63303 47 Ru -0.00037 0.04148 -2.38109 48 Ru -0.00079 -0.13473 0.33570 49 Ru 0.00014 0.09621 -0.24175 50 Ru 0.00107 -0.00298 0.00183 51 Ru -0.00092 0.01537 -0.00110 52 Ru 0.00032 0.03538 -0.00815 53 Ru -0.00304 -0.00730 -0.00902 54 Ru 0.00004 0.00821 1.62815 55 Ru -0.00034 -0.05309 -2.39074 56 Ru -0.00067 0.03836 0.33268 57 Ru 0.00022 -0.07182 -0.28107 58 Ru -0.00101 -0.00874 0.00850 59 Ru 0.00038 0.01068 0.00885 60 Ti -0.00076 0.01174 0.02205 61 Ru 0.00001 0.00236 1.64952 62 Ru -0.00025 0.01157 -2.41115 63 Ru -0.00048 0.05546 0.32020 64 Ru 0.00006 0.03174 -0.43376 65 Ru 0.00097 -0.00909 0.00061 66 Ru 0.00176 -0.00575 0.00735 67 Ru 0.00104 0.03238 0.02162 68 O 0.03211 -0.01186 0.02465 69 O -0.00293 0.02874 0.00912 70 O 0.00474 0.05173 0.00808 71 O 0.02633 0.00240 -0.01769 72 Ti 0.00009 -0.02313 0.00345 73 Ti 0.00036 0.00185 -0.03351 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 -0.002874 20.172058 ( 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 -0.002674 -0.041944 23.346247 ( 0.0000, 0.0000, 0.0000) 9 O 3.197270 0.013913 22.732963 ( 0.0000, 0.0000, 0.0000) 10 O 1.231008 1.558463 21.411697 ( 0.0000, 0.0000, 0.0000) 11 O 5.163367 1.558673 21.411328 ( 0.0000, 0.0000, 0.0000) 12 O 0.000109 0.028327 25.952877 ( 0.0000, 0.0000, 0.0000) 13 O 4.471060 1.504272 24.754480 ( 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 3.197157 3.113844 20.181900 ( 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 -0.002710 3.015659 23.430924 ( 0.0000, 0.0000, 0.0000) 23 O 3.197723 3.103004 22.553669 ( 0.0000, 0.0000, 0.0000) 24 O 1.223162 4.681257 21.439149 ( 0.0000, 0.0000, 0.0000) 25 O 5.171037 4.680955 21.439090 ( 0.0000, 0.0000, 0.0000) 26 O 4.508116 4.596663 24.749862 ( 0.0000, 0.0000, 0.0000) 27 O 1.882590 4.592901 24.744467 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197183 6.215355 20.165773 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003062 6.323228 23.375331 ( 0.0000, 0.0000, 0.0000) 37 O 3.197346 6.189847 22.806138 ( 0.0000, 0.0000, 0.0000) 38 O 1.261386 7.767591 21.403111 ( 0.0000, 0.0000, 0.0000) 39 O 5.132687 7.767540 21.402949 ( 0.0000, 0.0000, 0.0000) 40 O -0.002011 6.256271 25.927972 ( 0.0000, 0.0000, 0.0000) 41 O 4.413597 7.776235 24.673777 ( 0.0000, 0.0000, 0.0000) 42 O 1.977208 7.776036 24.668334 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000688 0.001559 21.401686 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197121 1.539081 21.454680 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195211 -0.002632 24.976391 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001384 1.435532 24.562020 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000562 3.115904 21.460476 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197090 4.682346 21.467362 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196840 3.130842 25.158808 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000759 6.245263 21.365177 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196846 7.768066 21.488587 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194896 6.187136 24.856154 ( 0.0000, 0.0000, 0.0000) 68 O 3.189720 6.186355 26.544733 ( 0.0000, 0.0000, 0.0000) 69 O 3.194421 3.076315 26.802793 ( 0.0000, 0.0000, 0.0000) 70 O 3.184004 -0.070435 26.657969 ( 0.0000, 0.0000, 0.0000) 71 O 1.920980 1.507512 24.751852 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001424 7.843347 24.966612 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001501 5.003729 24.591082 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:02:38 -3.27 +inf -536.785455 3 1 iter: 2 23:03:38 -2.20 -2.43 -556.935593 3 1 iter: 3 23:04:39 -2.47 -1.50 -536.689537 4 1 iter: 4 23:05:39 -3.07 -2.51 -536.541672 3 1 iter: 5 23:06:40 -3.56 -3.22 -536.538391 3 1 iter: 6 23:07:41 -4.16 -3.61 -536.534490 3 1 iter: 7 23:08:41 -4.61 -3.67 -536.532889 2 1 iter: 8 23:09:41 -4.86 -3.67 -536.533534 2 1 iter: 9 23:10:41 -5.18 -3.99 -536.534110 2 1 iter: 10 23:11:42 -5.51 -4.07 -536.533652 2 1 iter: 11 23:12:42 -5.72 -4.18 -536.534452 2 1 iter: 12 23:13:42 -6.04 -3.92 -536.532652 2 1 iter: 13 23:14:43 -6.39 -4.23 -536.533041 2 1 iter: 14 23:15:43 -6.52 -4.47 -536.532753 2 1 iter: 15 23:16:40 -6.71 -4.49 -536.533227 2 1 iter: 16 23:17:36 -7.10 -4.68 -536.532957 2 1 iter: 17 23:18:36 -7.27 -4.63 -536.533321 2 1 iter: 18 23:19:36 -7.59 -4.66 -536.533090 2 1 Converged after 18 iterations. Dipole moment: (-55.693228, -41.951256, -0.502127) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.192389 Potential: -594.716821 External: +0.000000 XC: -396.964230 Entropy (-ST): -1.691351 Local: +24.801247 -------------------------- Free energy: -537.378766 Extrapolated: -536.533090 Dipole-layer corrected work functions: 5.686530, 7.209940 eV Fermi level: -6.44823 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54297 0.48038 0 335 -6.53294 0.46663 0 336 -6.47286 0.37417 0 337 -6.39230 0.24247 1 334 -6.50704 0.42861 1 335 -6.48395 0.39223 1 336 -6.45137 0.33856 1 337 -6.41152 0.27282 Gap: 0.040 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.03768 -0.34786 1 O 0.00029 0.02273 0.53966 2 O -0.46269 -0.00734 -0.65133 3 O 0.46282 -0.00740 -0.65131 4 O -0.00185 0.00569 0.00590 5 O -0.00093 -0.11050 0.23481 6 O -0.05622 0.00677 -0.01975 7 O 0.05596 0.00687 -0.02069 8 O -0.00130 0.00595 0.02322 9 O -0.00014 -0.01062 -0.02202 10 O 0.00338 -0.00189 0.00400 11 O -0.00246 -0.00468 0.00256 12 O -0.00332 -0.00897 0.00713 13 O 0.00312 0.01084 -0.00808 14 O -0.00008 -0.01341 -0.33734 15 O 0.00023 -0.01371 0.54186 16 O -0.45489 0.01196 -0.65831 17 O 0.45494 0.01194 -0.65824 18 O 0.00040 -0.00317 0.00729 19 O -0.00024 0.00659 0.37803 20 O -0.03813 -0.00717 -0.04270 21 O 0.03777 -0.00720 -0.04375 22 O -0.00273 -0.00869 0.00624 23 O -0.00091 0.01402 0.02483 24 O 0.00884 -0.01282 -0.00139 25 O -0.00811 -0.01130 -0.00381 26 O 0.01211 0.01268 0.01514 27 O -0.00633 0.02170 0.02483 28 O 0.00015 -0.04442 -0.38901 29 O 0.00022 0.00359 0.51311 30 O -0.45322 -0.00535 -0.66903 31 O 0.45326 -0.00528 -0.66898 32 O 0.00082 0.00386 -0.00752 33 O -0.00059 -0.01156 0.01206 34 O -0.00224 0.00324 -0.06385 35 O 0.00201 0.00323 -0.06482 36 O 0.00259 -0.00679 -0.00528 37 O -0.00165 -0.00208 0.01120 38 O 0.00310 -0.00268 0.00777 39 O -0.00228 -0.00098 0.00454 40 O 0.00414 0.00056 0.00824 41 O -0.00731 -0.00417 -0.01555 42 O 0.01371 -0.00550 0.00744 43 O 0.00012 -0.00849 1.43392 44 O 0.00015 0.00481 1.39944 45 O 0.00002 0.00233 1.44125 46 Ru 0.00001 -0.00726 1.63286 47 Ru -0.00042 0.04170 -2.37962 48 Ru -0.00086 -0.13462 0.33902 49 Ru 0.00008 0.09534 -0.23850 50 Ru 0.00139 0.00369 -0.00601 51 Ru -0.00054 0.00679 0.01102 52 Ru -0.00238 0.03038 0.00905 53 Ru -0.00273 -0.00827 -0.01412 54 Ru 0.00005 0.00813 1.62773 55 Ru -0.00032 -0.05314 -2.38943 56 Ru -0.00079 0.03788 0.33546 57 Ru 0.00013 -0.07099 -0.27753 58 Ru -0.00115 -0.00441 0.00999 59 Ru -0.00023 0.01084 0.01145 60 Ti -0.00448 0.02608 0.03299 61 Ru 0.00002 0.00256 1.64943 62 Ru -0.00023 0.01151 -2.41035 63 Ru -0.00054 0.05689 0.31840 64 Ru 0.00011 0.03185 -0.42998 65 Ru 0.00075 -0.01136 -0.01320 66 Ru 0.00179 -0.00479 0.00948 67 Ru -0.00123 -0.00247 0.03942 68 O 0.02348 -0.00460 0.00589 69 O -0.00186 0.00225 0.00102 70 O 0.00995 0.04606 -0.01095 71 O 0.00039 0.00326 -0.01205 72 Ti 0.00442 -0.02378 0.01276 73 Ti 0.00093 0.00241 -0.02832 Writing to Ti-ACD3-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.019 4.018 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 439.480 439.480 0.9% | Hamiltonian: 19.013 0.005 0.0% | Atomic: 2.476 0.033 0.0% | XC Correction: 2.443 2.443 0.0% | Calculate atomic Hamiltonians: 0.303 0.303 0.0% | Communicate: 8.156 8.156 0.0% | Hartree integrate/restrict: 0.128 0.128 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.726 1.914 0.0% | Communicate bwd 0: 0.522 0.522 0.0% | Communicate bwd 1: 0.559 0.559 0.0% | Communicate fwd 0: 0.464 0.464 0.0% | Communicate fwd 1: 0.607 0.607 0.0% | fft: 0.309 0.309 0.0% | fft2: 0.352 0.352 0.0% | XC 3D grid: 3.195 3.195 0.0% | vbar: 0.024 0.024 0.0% | LCAO initialization: 47.686 4.796 0.0% | LCAO eigensolver: 23.005 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.959 7.959 0.0% | Orbital Layouts: 14.971 14.971 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.052 0.052 0.0% | LCAO to grid: 15.840 15.840 0.0% | Set positions (LCAO WFS): 4.043 3.302 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: 0.381 0.381 0.0% | mktci: 0.354 0.354 0.0% | Redistribute: 0.043 0.043 0.0% | SCF-cycle: 44969.467 1.814 0.0% | Davidson: 44209.351 7177.724 15.2% |-----| Apply hamiltonian: 965.790 965.790 2.0% || Subspace diag: 6792.867 0.459 0.0% | calc_h_matrix: 2513.972 1725.724 3.7% || Apply hamiltonian: 788.248 788.248 1.7% || diagonalize: 351.250 351.250 0.7% | rotate_psi: 3927.185 3927.185 8.3% |--| calc. matrices: 17912.457 12676.368 26.9% |----------| Apply hamiltonian: 5236.089 5236.089 11.1% |---| diagonalize: 3497.482 3497.482 7.4% |--| rotate_psi: 7863.031 7863.031 16.7% |------| Density: 97.665 0.026 0.0% | Atomic density matrices: 12.623 12.623 0.0% | Mix: 3.591 3.591 0.0% | Multipole moments: 0.552 0.552 0.0% | Pseudo density: 80.873 80.854 0.2% | Symmetrize density: 0.019 0.019 0.0% | Hamiltonian: 458.589 0.130 0.0% | Atomic: 59.599 0.870 0.0% | XC Correction: 58.728 58.728 0.1% | Calculate atomic Hamiltonians: 7.286 7.286 0.0% | Communicate: 199.336 199.336 0.4% | Hartree integrate/restrict: 3.114 3.114 0.0% | Poisson: 112.985 45.883 0.1% | Communicate bwd 0: 12.429 12.429 0.0% | Communicate bwd 1: 13.324 13.324 0.0% | Communicate fwd 0: 11.230 11.230 0.0% | Communicate fwd 1: 14.085 14.085 0.0% | fft: 7.608 7.608 0.0% | fft2: 8.425 8.425 0.0% | XC 3D grid: 75.605 75.605 0.2% | vbar: 0.534 0.534 0.0% | Orthonormalize: 202.048 0.032 0.0% | calc_s_matrix: 34.427 34.427 0.1% | inverse-cholesky: 87.795 87.795 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 79.789 79.789 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1645.177 1645.177 3.5% || ------------------------------------------------------------------- Total: 47124.886 100.0% Memory usage: 501.91 MiB Date: Tue Aug 22 23:19:51 2023