___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node433.cluster Date: Tue Aug 22 09:33:29 2023 Arch: x86_64 Pid: 1437 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: -2762192.616910 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: 81.78 MiB Calculator: 227.55 MiB Density: 6.15 MiB Arrays: 1.56 MiB Localized functions: 4.01 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: 220.11 MiB Arrays psit_nG: 144.49 MiB Eigensolver: 74.54 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 411 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 411 bands from LCAO basis set O O Ti O 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 0.000161 3.082310 25.795151 ( 0.0000, 0.0000, 0.0000) 27 O 4.419931 4.647379 24.603701 ( 0.0000, 0.0000, 0.0000) 28 O 1.967500 4.647641 24.597955 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197363 6.216258 20.183235 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002929 6.216101 23.418527 ( 0.0000, 0.0000, 0.0000) 38 O 3.198091 6.215468 22.723404 ( 0.0000, 0.0000, 0.0000) 39 O 1.241551 7.760352 21.426522 ( 0.0000, 0.0000, 0.0000) 40 O 5.154773 7.759607 21.425025 ( 0.0000, 0.0000, 0.0000) 41 O -0.002243 6.214141 25.957961 ( 0.0000, 0.0000, 0.0000) 42 O 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 43 O 1.969562 7.780127 24.604935 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 69 O 3.184543 6.194846 26.502006 ( 0.0000, 0.0000, 0.0000) 70 O 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 71 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 72 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 74 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 09:35:33 +0.47 +inf -735.192978 3 1 iter: 2 09:36:36 +2.00 -1.01 -1992.637085 36 1 iter: 3 09:37:39 +0.18 -0.64 -600.005321 38 1 iter: 4 09:38:42 +0.98 -1.10 -598.720061 37 1 iter: 5 09:39:46 +0.93 -1.16 -597.097496 4 1 iter: 6 09:40:49 +0.63 -1.21 -595.137032 36 1 iter: 7 09:41:52 -0.24 -1.23 -570.481173 4 1 iter: 8 09:42:56 -0.83 -1.24 -562.854833 37 1 iter: 9 09:43:59 -0.32 -1.31 -555.323390 4 1 iter: 10 09:45:02 -1.00 -1.38 -558.486853 4 1 iter: 11 09:46:06 -0.94 -1.33 -547.497845 37 1 iter: 12 09:47:09 -1.03 -1.45 -551.240389 35 1 iter: 13 09:48:12 -1.24 -1.45 -544.572437 2 1 iter: 14 09:49:16 -1.43 -1.55 -543.245273 4 1 iter: 15 09:50:19 -1.88 -1.60 -543.849173 4 1 iter: 16 09:51:22 -1.75 -1.60 -553.936438 35 1 iter: 17 09:52:26 -1.72 -1.49 -547.711488 4 1 iter: 18 09:53:29 -2.41 -1.59 -544.700642 3 1 iter: 19 09:54:32 -2.10 -1.69 -544.868909 3 1 iter: 20 09:55:35 -2.27 -1.74 -542.444515 4 1 iter: 21 09:56:39 -2.32 -2.01 -543.233951 3 1 iter: 22 09:57:42 -2.47 -1.95 -542.348938 3 1 iter: 23 09:58:46 -2.90 -2.24 -542.225024 4 1 iter: 24 09:59:49 -3.21 -2.31 -542.185009 4 1 iter: 25 10:00:52 -3.28 -2.41 -542.234836 3 1 iter: 26 10:01:55 -3.27 -2.34 -542.161679 3 1 iter: 27 10:02:58 -3.36 -2.45 -542.104501 3 1 iter: 28 10:04:01 -3.42 -2.62 -542.135348 3 1 iter: 29 10:05:05 -3.34 -2.55 -542.084160 3 1 iter: 30 10:06:08 -3.67 -2.74 -542.093335 3 1 iter: 31 10:07:11 -4.14 -2.87 -542.077560 3 1 iter: 32 10:08:14 -4.15 -2.97 -542.075761 3 1 iter: 33 10:09:18 -4.04 -3.05 -542.086588 3 1 iter: 34 10:10:21 -4.40 -3.07 -542.076440 2 1 iter: 35 10:11:24 -4.75 -3.29 -542.075927 3 1 iter: 36 10:12:27 -4.55 -3.36 -542.075936 3 1 iter: 37 10:13:30 -5.12 -3.49 -542.074516 3 1 iter: 38 10:14:34 -5.32 -3.48 -542.073413 2 1 iter: 39 10:15:37 -5.53 -3.58 -542.075648 2 1 iter: 40 10:16:40 -5.45 -3.57 -542.072943 3 1 iter: 41 10:17:44 -5.70 -3.80 -542.072768 2 1 iter: 42 10:18:47 -6.12 -3.79 -542.073142 2 1 iter: 43 10:19:50 -6.38 -3.83 -542.072747 2 1 iter: 44 10:20:53 -6.39 -3.95 -542.073112 3 1 iter: 45 10:21:56 -6.34 -3.85 -542.074150 2 1 iter: 46 10:22:59 -6.72 -4.03 -542.073637 2 1 iter: 47 10:24:02 -6.71 -4.16 -542.073014 2 1 iter: 48 10:25:05 -6.71 -3.90 -542.073639 2 1 iter: 49 10:26:09 -6.40 -4.33 -542.073331 2 1 iter: 50 10:27:12 -6.94 -4.38 -542.073553 2 1 iter: 51 10:28:16 -6.94 -4.41 -542.073593 2 1 iter: 52 10:29:19 -6.90 -4.71 -542.073649 2 1 iter: 53 10:30:22 -7.40 -4.62 -542.073467 2 1 Converged after 53 iterations. Dipole moment: (-58.006694, -54.528352, -0.620179) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.848331 Potential: -597.939521 External: +0.000000 XC: -399.705712 Entropy (-ST): -1.736228 Local: +25.591548 -------------------------- Free energy: -542.941581 Extrapolated: -542.073467 Dipole-layer corrected work functions: 5.688419, 7.569991 eV Fermi level: -6.62921 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.76231 0.52734 0 338 -6.69510 0.43935 0 339 -6.60387 0.29134 0 340 -6.56896 0.23586 1 337 -6.70219 0.44985 1 338 -6.65533 0.37663 1 339 -6.61845 0.31542 1 340 -6.57021 0.23776 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 0.02558 -0.34580 1 O 0.00017 0.00569 0.45030 2 O -0.45900 -0.00290 -0.66136 3 O 0.45884 -0.00287 -0.66140 4 O 0.00137 0.01836 -0.10589 5 O 0.00464 -0.06084 0.23431 6 O -0.02519 -0.00436 -0.03615 7 O 0.02611 -0.00362 -0.03339 8 O -0.01471 0.02666 -0.07231 9 O -0.00043 -0.00724 -0.20435 10 O -0.00965 -0.01981 -0.01522 11 O 0.01026 -0.02000 -0.01892 12 O -0.00022 0.32531 -0.09715 13 O 0.69549 -0.96053 0.00169 14 O 0.00020 -0.01483 -0.35250 15 O -0.00052 -0.00027 0.47961 16 O -0.45537 0.00311 -0.66498 17 O 0.45540 0.00314 -0.66509 18 O -0.00380 0.00895 0.16769 19 O 0.00526 0.03958 0.17518 20 O -0.02914 0.00403 -0.03707 21 O 0.02904 0.00322 -0.03587 22 O -0.00485 -0.16567 -0.03865 23 O 0.00637 -0.08743 -2.11655 24 O -0.02827 -0.00102 0.00006 25 O 0.02855 -0.00407 -0.00287 26 O -0.00036 -0.53099 -0.11387 27 O 0.79132 0.94190 0.04032 28 O -0.78647 0.92986 0.03491 29 O 0.00034 -0.01145 -0.39622 30 O 0.00049 -0.00003 0.46470 31 O -0.45719 -0.00113 -0.66843 32 O 0.45713 -0.00117 -0.66851 33 O 0.00077 -0.03846 -0.11189 34 O 0.00494 0.00812 0.54713 35 O -0.01598 -0.00035 -0.04666 36 O 0.01543 -0.00025 -0.04649 37 O 0.00076 0.15139 -0.37104 38 O -0.00199 0.08519 -0.30758 39 O 0.00338 0.02630 -0.00073 40 O -0.00811 0.02797 -0.00396 41 O -0.00077 0.23228 -0.13021 42 O 0.15797 -0.03878 -0.14057 43 O -0.15063 -0.03186 -0.13328 44 O -0.00007 -0.00488 1.41496 45 O 0.00023 0.00105 1.40064 46 O -0.00014 0.00252 1.41186 47 Ru 0.00021 -0.00079 1.63870 48 Ru 0.00032 0.01845 -2.37451 49 Ru -0.00068 -0.04791 0.38995 50 Ru -0.00281 0.00040 -0.42115 51 Ru -0.00218 0.00564 -0.00648 52 Ru -0.00025 0.17654 0.35428 53 Ru -0.00461 1.25924 0.65761 54 Ru -0.00217 -0.18778 0.51175 55 Ru 0.00021 0.00043 1.64327 56 Ru -0.00007 -0.01490 -2.36205 57 Ru 0.00213 0.00886 0.34685 58 Ru -0.00206 0.10431 -0.32406 59 Ru -0.00411 -0.00261 0.07019 60 Ru -0.00504 -0.15635 0.33374 61 Ti 0.00159 0.49038 1.44183 62 Ru 0.00009 0.00146 1.66651 63 Ru 0.00013 -0.00188 -2.36550 64 Ru -0.00129 0.01860 0.44106 65 Ru -0.00131 -0.10339 -0.31604 66 Ru -0.00297 -0.01041 0.19593 67 Ru -0.00458 0.01556 0.07006 68 Ru 0.00289 -1.39405 0.80104 69 O -0.00645 0.10825 -0.55754 70 O 0.01583 -0.04601 0.14526 71 O -0.00803 -0.11564 -0.42383 72 O -0.71349 -0.96624 0.00966 73 Ti 0.00105 -0.28117 0.14024 74 Ti -0.00682 0.27644 0.04223 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O 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 3.197635 -0.008294 20.170411 ( 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 -0.007333 0.077967 23.308201 ( 0.0000, 0.0000, 0.0000) 9 O 3.200447 0.008852 22.710942 ( 0.0000, 0.0000, 0.0000) 10 O 1.252696 1.552947 21.375628 ( 0.0000, 0.0000, 0.0000) 11 O 5.142924 1.552804 21.372469 ( 0.0000, 0.0000, 0.0000) 12 O -0.001067 0.023714 25.792869 ( 0.0000, 0.0000, 0.0000) 13 O 4.427241 1.537723 24.663404 ( 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 3.198812 3.113753 20.174739 ( 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 -0.007899 3.023973 23.308758 ( 0.0000, 0.0000, 0.0000) 23 O 3.200961 3.092052 22.680133 ( 0.0000, 0.0000, 0.0000) 24 O 1.240507 4.671846 21.426204 ( 0.0000, 0.0000, 0.0000) 25 O 5.155456 4.672934 21.424631 ( 0.0000, 0.0000, 0.0000) 26 O 0.000156 3.074725 25.793524 ( 0.0000, 0.0000, 0.0000) 27 O 4.431236 4.660835 24.604277 ( 0.0000, 0.0000, 0.0000) 28 O 1.956264 4.660925 24.598453 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197374 6.215708 20.181636 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002918 6.218264 23.413226 ( 0.0000, 0.0000, 0.0000) 38 O 3.198062 6.216685 22.719010 ( 0.0000, 0.0000, 0.0000) 39 O 1.241599 7.760728 21.426511 ( 0.0000, 0.0000, 0.0000) 40 O 5.154658 7.760007 21.424968 ( 0.0000, 0.0000, 0.0000) 41 O -0.002254 6.217459 25.956101 ( 0.0000, 0.0000, 0.0000) 42 O 4.419511 7.778725 24.608051 ( 0.0000, 0.0000, 0.0000) 43 O 1.967410 7.779672 24.603031 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000014 0.004653 21.416557 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198366 1.553902 21.450367 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193689 0.011619 24.869523 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004512 1.547622 24.643339 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000255 3.101693 21.417596 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198548 4.655672 21.460657 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194004 3.115264 24.875000 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000510 6.216317 21.453845 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198660 7.774578 21.458594 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193451 6.193885 24.818145 ( 0.0000, 0.0000, 0.0000) 69 O 3.184451 6.196392 26.494041 ( 0.0000, 0.0000, 0.0000) 70 O 3.192717 3.117414 26.548921 ( 0.0000, 0.0000, 0.0000) 71 O 3.193986 -0.008972 26.546410 ( 0.0000, 0.0000, 0.0000) 72 O 1.960555 1.535257 24.644554 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002927 7.701622 24.868941 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002157 4.722343 24.867155 ( 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 10:32:41 -1.76 +inf -544.704942 3 1 iter: 2 10:33:45 -1.17 -1.93 -682.714611 35 1 iter: 3 10:34:48 -1.49 -1.08 -544.706736 36 1 iter: 4 10:35:51 -2.04 -1.92 -542.472405 4 1 iter: 5 10:36:55 -2.45 -2.44 -542.481496 4 1 iter: 6 10:37:58 -3.19 -2.58 -542.351116 3 1 iter: 7 10:39:02 -3.67 -2.77 -542.329177 3 1 iter: 8 10:40:05 -3.63 -2.98 -542.301674 3 1 iter: 9 10:41:08 -3.82 -2.92 -542.300660 3 1 iter: 10 10:42:12 -3.66 -3.19 -542.296526 3 1 iter: 11 10:43:15 -3.92 -3.11 -542.294234 3 1 iter: 12 10:44:18 -4.00 -3.33 -542.308993 3 1 iter: 13 10:45:22 -4.34 -3.04 -542.294677 2 1 iter: 14 10:46:25 -4.61 -3.33 -542.291283 3 1 iter: 15 10:47:29 -4.75 -3.42 -542.294547 3 1 iter: 16 10:48:32 -5.09 -3.67 -542.292557 2 1 iter: 17 10:49:35 -5.23 -3.74 -542.291257 2 1 iter: 18 10:50:38 -5.63 -3.78 -542.293379 2 1 iter: 19 10:51:41 -5.95 -3.76 -542.291764 2 1 iter: 20 10:52:45 -6.08 -3.90 -542.291428 2 1 iter: 21 10:53:48 -6.07 -4.02 -542.291966 2 1 iter: 22 10:54:51 -6.04 -3.86 -542.292098 2 1 iter: 23 10:55:55 -6.12 -4.15 -542.291502 2 1 iter: 24 10:56:58 -6.28 -4.11 -542.292278 2 1 iter: 25 10:58:02 -6.63 -4.31 -542.292220 2 1 iter: 26 10:59:06 -6.66 -4.33 -542.291738 2 1 iter: 27 11:00:09 -6.71 -4.34 -542.292042 2 1 iter: 28 11:01:12 -6.88 -4.38 -542.292283 2 1 iter: 29 11:02:16 -7.17 -4.40 -542.291972 2 1 iter: 30 11:03:19 -7.26 -4.66 -542.292042 2 1 iter: 31 11:04:22 -6.99 -4.69 -542.292304 2 1 iter: 32 11:05:25 -7.04 -4.42 -542.291876 2 1 iter: 33 11:06:29 -7.33 -4.72 -542.292023 2 1 iter: 34 11:07:32 -7.75 -4.71 -542.292040 2 1 Converged after 34 iterations. Dipole moment: (-57.984716, -55.884669, -0.585835) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.386762 Potential: -600.846478 External: +0.000000 XC: -400.527604 Entropy (-ST): -1.728930 Local: +25.559745 -------------------------- Free energy: -543.156505 Extrapolated: -542.292040 Dipole-layer corrected work functions: 5.687436, 7.464809 eV Fermi level: -6.57612 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.70809 0.52608 0 338 -6.63928 0.43523 0 339 -6.55286 0.29474 0 340 -6.51609 0.23619 1 337 -6.64657 0.44612 1 338 -6.59919 0.37162 1 339 -6.56483 0.31452 1 340 -6.51324 0.23185 Gap: 0.033 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 0.02543 -0.34869 1 O 0.00013 0.00677 0.45705 2 O -0.45858 -0.00339 -0.65878 3 O 0.45841 -0.00335 -0.65884 4 O 0.00110 0.02298 -0.09134 5 O 0.00473 -0.06342 0.24416 6 O -0.02491 -0.00314 -0.03764 7 O 0.02579 -0.00246 -0.03496 8 O -0.01260 0.02559 -0.06576 9 O -0.00121 0.01275 -0.12290 10 O -0.01863 -0.01536 -0.01437 11 O 0.01845 -0.01522 -0.01873 12 O 0.00116 0.23637 -0.00231 13 O 0.32154 -0.62735 -0.01098 14 O 0.00018 -0.01408 -0.35583 15 O -0.00048 -0.00035 0.48948 16 O -0.45512 0.00336 -0.66232 17 O 0.45515 0.00336 -0.66244 18 O -0.00335 0.01065 0.15390 19 O 0.00526 0.04340 0.18823 20 O -0.02842 0.00299 -0.03946 21 O 0.02828 0.00224 -0.03831 22 O -0.00241 -0.12709 0.02941 23 O -0.00757 -0.02240 -1.52169 24 O -0.03635 -0.00522 0.01891 25 O 0.03507 -0.00766 0.01589 26 O -0.00037 -0.29931 -0.08065 27 O 0.51138 0.61729 0.00810 28 O -0.46069 0.59350 0.01844 29 O 0.00034 -0.01180 -0.39968 30 O 0.00043 -0.00107 0.47099 31 O -0.45710 -0.00104 -0.66646 32 O 0.45705 -0.00108 -0.66654 33 O 0.00013 -0.03028 -0.08624 34 O 0.00488 0.00902 0.56264 35 O -0.01287 -0.00043 -0.05172 36 O 0.01232 -0.00031 -0.05149 37 O 0.00053 0.10104 -0.20036 38 O -0.00204 0.05037 -0.15603 39 O -0.00190 0.02194 0.00042 40 O -0.00301 0.02284 -0.00290 41 O 0.00241 0.10179 0.01200 42 O 0.08045 -0.06250 -0.04896 43 O -0.06595 -0.05510 -0.03375 44 O -0.00005 -0.00410 1.41884 45 O 0.00025 0.00141 1.40318 46 O -0.00013 0.00159 1.41567 47 Ru 0.00020 -0.00101 1.64096 48 Ru 0.00030 0.01999 -2.37334 49 Ru -0.00058 -0.05186 0.40344 50 Ru -0.00274 0.00307 -0.41902 51 Ru -0.00230 -0.00057 0.00020 52 Ru -0.00044 -0.06013 0.10589 53 Ru -0.00398 0.57781 -0.04256 54 Ru -0.00240 -0.29174 0.29862 55 Ru 0.00020 0.00010 1.64542 56 Ru -0.00007 -0.01683 -2.36130 57 Ru 0.00205 0.00775 0.35994 58 Ru -0.00199 0.10550 -0.31772 59 Ru -0.00304 -0.01631 0.02208 60 Ru -0.00403 0.04873 0.09223 61 Ti 0.00140 0.24418 1.04337 62 Ru 0.00011 0.00213 1.66935 63 Ru 0.00014 -0.00132 -2.36579 64 Ru -0.00120 0.02075 0.45443 65 Ru -0.00128 -0.10882 -0.31400 66 Ru -0.00271 0.01632 0.05585 67 Ru -0.00412 0.01907 0.02364 68 Ru 0.00557 -0.49508 -0.02423 69 O 0.00916 0.09642 0.21105 70 O 0.01321 -0.02818 0.26009 71 O -0.00050 -0.13505 0.22019 72 O -0.29210 -0.60446 0.05601 73 Ti 0.00299 -0.08932 -0.03544 74 Ti -0.00617 0.17590 0.00284 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O 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 3.197663 -0.007734 20.168079 ( 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 -0.007655 0.078610 23.306536 ( 0.0000, 0.0000, 0.0000) 9 O 3.200419 0.009106 22.707603 ( 0.0000, 0.0000, 0.0000) 10 O 1.252260 1.552548 21.375266 ( 0.0000, 0.0000, 0.0000) 11 O 5.143358 1.552408 21.372000 ( 0.0000, 0.0000, 0.0000) 12 O -0.001043 0.029915 25.792501 ( 0.0000, 0.0000, 0.0000) 13 O 4.436505 1.520947 24.663171 ( 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 3.198727 3.114014 20.178632 ( 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 -0.007967 3.020669 23.309271 ( 0.0000, 0.0000, 0.0000) 23 O 3.200818 3.091279 22.640141 ( 0.0000, 0.0000, 0.0000) 24 O 1.239625 4.671729 21.426615 ( 0.0000, 0.0000, 0.0000) 25 O 5.156311 4.672755 21.424967 ( 0.0000, 0.0000, 0.0000) 26 O 0.000147 3.066483 25.791399 ( 0.0000, 0.0000, 0.0000) 27 O 4.444938 4.677331 24.604585 ( 0.0000, 0.0000, 0.0000) 28 O 1.943679 4.676865 24.598968 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197380 6.214924 20.179396 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002904 6.220955 23.407658 ( 0.0000, 0.0000, 0.0000) 38 O 3.198011 6.218059 22.714612 ( 0.0000, 0.0000, 0.0000) 39 O 1.241569 7.761291 21.426518 ( 0.0000, 0.0000, 0.0000) 40 O 5.154566 7.760595 21.424892 ( 0.0000, 0.0000, 0.0000) 41 O -0.002204 6.220431 25.955935 ( 0.0000, 0.0000, 0.0000) 42 O 4.421776 7.777240 24.606527 ( 0.0000, 0.0000, 0.0000) 43 O 1.965484 7.778371 24.601862 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000071 0.004659 21.416540 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198356 1.553174 21.453828 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193588 0.028297 24.870753 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004572 1.540669 24.651503 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000335 3.101330 21.418306 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198444 4.656219 21.463754 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194040 3.122175 24.902390 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000441 6.216638 21.455700 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198555 7.775043 21.459337 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193582 6.178562 24.820243 ( 0.0000, 0.0000, 0.0000) 69 O 3.184629 6.198841 26.496799 ( 0.0000, 0.0000, 0.0000) 70 O 3.193056 3.116651 26.555047 ( 0.0000, 0.0000, 0.0000) 71 O 3.193949 -0.012284 26.549805 ( 0.0000, 0.0000, 0.0000) 72 O 1.951871 1.518959 24.645802 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002859 7.698761 24.868631 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002314 4.727070 24.867355 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:09:51 -1.78 +inf -542.733160 4 1 iter: 2 11:10:54 -2.06 -2.34 -562.160861 3 1 iter: 3 11:11:57 -2.40 -1.48 -542.872728 3 1 iter: 4 11:13:01 -2.87 -2.27 -542.445739 4 1 iter: 5 11:14:05 -3.29 -2.82 -542.482973 3 1 iter: 6 11:15:08 -3.79 -2.80 -542.438391 3 1 iter: 7 11:16:11 -3.98 -2.97 -542.435230 3 1 iter: 8 11:17:14 -3.65 -3.08 -542.426090 2 1 iter: 9 11:18:17 -3.81 -3.24 -542.443142 3 1 iter: 10 11:19:20 -4.01 -3.01 -542.424951 3 1 iter: 11 11:20:24 -4.27 -3.17 -542.433333 3 1 iter: 12 11:21:27 -4.37 -3.34 -542.420995 3 1 iter: 13 11:22:30 -4.49 -3.44 -542.423117 3 1 iter: 14 11:23:34 -4.78 -3.20 -542.422597 2 1 iter: 15 11:24:37 -5.12 -3.63 -542.422120 2 1 iter: 16 11:25:40 -5.13 -3.66 -542.423490 2 1 iter: 17 11:26:44 -5.13 -3.92 -542.424447 2 1 iter: 18 11:27:48 -5.77 -4.00 -542.423105 2 1 iter: 19 11:28:51 -5.97 -4.04 -542.423430 2 1 iter: 20 11:29:54 -5.66 -3.68 -542.425523 2 1 iter: 21 11:30:57 -6.22 -3.84 -542.424019 2 1 iter: 22 11:32:01 -6.61 -4.21 -542.424766 2 1 iter: 23 11:33:04 -6.45 -4.04 -542.423489 2 1 iter: 24 11:34:07 -6.40 -4.14 -542.423538 2 1 iter: 25 11:35:10 -6.63 -4.48 -542.423626 2 1 iter: 26 11:36:14 -7.13 -4.24 -542.423865 2 1 iter: 27 11:37:17 -7.39 -4.63 -542.423688 2 1 iter: 28 11:38:20 -7.29 -4.64 -542.424361 2 1 iter: 29 11:39:23 -7.67 -4.52 -542.423735 2 1 Converged after 29 iterations. Dipole moment: (-57.959788, -57.191264, -0.564990) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.944198 Potential: -602.025242 External: +0.000000 XC: -401.029601 Entropy (-ST): -1.727095 Local: +25.550457 -------------------------- Free energy: -543.287283 Extrapolated: -542.423735 Dipole-layer corrected work functions: 5.687876, 7.402006 eV Fermi level: -6.54494 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.67242 0.52104 0 338 -6.60331 0.42794 0 339 -6.52643 0.30258 0 340 -6.48462 0.23574 1 337 -6.61015 0.43832 1 338 -6.56352 0.36421 1 339 -6.53282 0.31315 1 340 -6.47844 0.22641 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00007 0.02522 -0.34820 1 O 0.00009 0.00863 0.46417 2 O -0.45911 -0.00411 -0.65862 3 O 0.45893 -0.00406 -0.65868 4 O 0.00064 0.01830 -0.09484 5 O 0.00488 -0.06800 0.25552 6 O -0.02852 -0.00034 -0.03792 7 O 0.02928 0.00023 -0.03536 8 O -0.00747 0.00265 -0.04734 9 O -0.00251 0.01583 -0.00828 10 O -0.04111 -0.01468 -0.01730 11 O 0.03974 -0.01401 -0.02220 12 O 0.00260 0.09144 0.09480 13 O -0.02591 -0.23780 -0.01322 14 O 0.00015 -0.01365 -0.35574 15 O -0.00042 -0.00044 0.50013 16 O -0.45593 0.00394 -0.66199 17 O 0.45599 0.00394 -0.66209 18 O -0.00502 0.00310 0.11386 19 O 0.00524 0.04876 0.19336 20 O -0.03115 0.00110 -0.04112 21 O 0.03096 0.00043 -0.04009 22 O 0.00430 -0.09062 0.06306 23 O -0.00274 -0.01437 -0.90046 24 O -0.05881 -0.00838 0.03044 25 O 0.05553 -0.00982 0.02721 26 O 0.00015 -0.13201 -0.07701 27 O 0.21463 0.27570 0.00965 28 O -0.23247 0.27235 -0.01124 29 O 0.00033 -0.01136 -0.40035 30 O 0.00042 -0.00270 0.47621 31 O -0.45795 -0.00110 -0.66741 32 O 0.45789 -0.00116 -0.66748 33 O -0.00083 -0.01542 -0.08068 34 O 0.00479 0.01039 0.57124 35 O -0.00967 -0.00105 -0.05831 36 O 0.00914 -0.00088 -0.05804 37 O -0.00182 0.07549 -0.05058 38 O -0.00237 0.01928 0.00672 39 O 0.00371 0.01615 -0.00258 40 O -0.00880 0.01598 -0.00604 41 O 0.00329 0.03226 0.06913 42 O 0.05780 -0.06971 -0.00517 43 O -0.03673 -0.05830 0.01346 44 O -0.00005 -0.00385 1.42167 45 O 0.00026 0.00189 1.40201 46 O -0.00013 0.00090 1.41789 47 Ru 0.00019 -0.00137 1.64095 48 Ru 0.00026 0.02425 -2.37734 49 Ru -0.00043 -0.05818 0.39827 50 Ru -0.00255 0.00646 -0.41947 51 Ru -0.00250 -0.00848 -0.01762 52 Ru -0.00072 -0.23874 -0.18078 53 Ru 0.00362 -0.09037 0.00306 54 Ru 0.00110 -0.23183 0.08519 55 Ru 0.00020 -0.00030 1.64503 56 Ru -0.00011 -0.02126 -2.36556 57 Ru 0.00188 0.00672 0.37354 58 Ru -0.00191 0.10266 -0.31400 59 Ru -0.00148 -0.02263 0.00748 60 Ru -0.00307 0.21209 -0.16875 61 Ti 0.00496 0.13068 0.48783 62 Ru 0.00011 0.00310 1.66989 63 Ru 0.00014 -0.00095 -2.37532 64 Ru -0.00113 0.02561 0.45176 65 Ru -0.00122 -0.11156 -0.31621 66 Ru -0.00258 0.03747 -0.06440 67 Ru -0.00295 0.02150 -0.04811 68 Ru 0.00988 0.27524 -0.02272 69 O 0.00151 0.11081 0.18327 70 O 0.00062 -0.01094 0.49012 71 O -0.00284 -0.16426 0.14942 72 O 0.02623 -0.23010 0.06828 73 Ti 0.00356 0.01098 -0.12250 74 Ti -0.00116 0.07634 -0.00477 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O Ti O O O O 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 3.197691 -0.007076 20.164809 ( 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 -0.007975 0.078953 23.304688 ( 0.0000, 0.0000, 0.0000) 9 O 3.200351 0.009533 22.705747 ( 0.0000, 0.0000, 0.0000) 10 O 1.251132 1.552020 21.374701 ( 0.0000, 0.0000, 0.0000) 11 O 5.144456 1.551896 21.371276 ( 0.0000, 0.0000, 0.0000) 12 O -0.000975 0.034978 25.794311 ( 0.0000, 0.0000, 0.0000) 13 O 4.440901 1.507228 24.662794 ( 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 3.198571 3.114195 20.183021 ( 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 -0.007903 3.017014 23.310789 ( 0.0000, 0.0000, 0.0000) 23 O 3.200728 3.090435 22.600150 ( 0.0000, 0.0000, 0.0000) 24 O 1.237886 4.671494 21.427456 ( 0.0000, 0.0000, 0.0000) 25 O 5.157965 4.672456 21.425700 ( 0.0000, 0.0000, 0.0000) 26 O 0.000147 3.059206 25.788586 ( 0.0000, 0.0000, 0.0000) 27 O 4.456642 4.691794 24.605030 ( 0.0000, 0.0000, 0.0000) 28 O 1.931919 4.691040 24.598972 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197364 6.214202 20.176468 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002940 6.224023 23.403609 ( 0.0000, 0.0000, 0.0000) 38 O 3.197934 6.219197 22.712464 ( 0.0000, 0.0000, 0.0000) 39 O 1.241657 7.761924 21.426457 ( 0.0000, 0.0000, 0.0000) 40 O 5.154306 7.761237 21.424715 ( 0.0000, 0.0000, 0.0000) 41 O -0.002114 6.222820 25.957105 ( 0.0000, 0.0000, 0.0000) 42 O 4.424317 7.775027 24.605503 ( 0.0000, 0.0000, 0.0000) 43 O 1.963564 7.776503 24.601406 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000154 0.004479 21.416102 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198335 1.547893 21.451750 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193627 0.035209 24.873216 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004571 1.532503 24.657599 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000407 3.100679 21.418916 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198324 4.660880 21.461782 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194172 3.128883 24.926736 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000350 6.217583 21.455366 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198440 7.775739 21.458655 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193863 6.175991 24.822811 ( 0.0000, 0.0000, 0.0000) 69 O 3.184700 6.202530 26.500246 ( 0.0000, 0.0000, 0.0000) 70 O 3.193224 3.116017 26.568878 ( 0.0000, 0.0000, 0.0000) 71 O 3.193846 -0.017516 26.553065 ( 0.0000, 0.0000, 0.0000) 72 O 1.947608 1.505552 24.647819 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002751 7.697270 24.866092 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002410 4.731172 24.867435 ( 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 11:41:40 -1.96 +inf -542.978504 4 1 iter: 2 11:42:44 -1.92 -2.27 -574.354647 3 1 iter: 3 11:43:46 -2.21 -1.42 -542.823462 4 1 iter: 4 11:44:49 -2.82 -2.34 -542.493367 4 1 iter: 5 11:45:52 -3.20 -2.87 -542.534871 3 1 iter: 6 11:46:55 -3.82 -2.85 -542.493667 3 1 iter: 7 11:47:59 -4.22 -3.05 -542.485875 3 1 iter: 8 11:49:02 -3.87 -3.26 -542.482462 3 1 iter: 9 11:50:05 -3.94 -3.37 -542.478756 2 1 iter: 10 11:51:07 -4.11 -3.38 -542.480671 3 1 iter: 11 11:52:10 -4.35 -3.41 -542.483276 3 1 iter: 12 11:53:13 -4.63 -3.46 -542.474844 3 1 iter: 13 11:54:16 -4.98 -3.61 -542.476256 2 1 iter: 14 11:55:19 -5.32 -3.61 -542.478809 2 1 iter: 15 11:56:22 -5.71 -3.81 -542.475736 2 1 iter: 16 11:57:25 -5.83 -3.60 -542.476101 2 1 iter: 17 11:58:28 -5.56 -3.75 -542.477955 2 1 iter: 18 11:59:31 -5.72 -3.95 -542.477326 2 1 iter: 19 12:00:35 -5.83 -4.11 -542.477008 2 1 iter: 20 12:01:38 -5.63 -3.89 -542.479465 2 1 iter: 21 12:02:41 -6.16 -3.97 -542.478147 2 1 iter: 22 12:03:44 -6.10 -4.29 -542.478432 2 1 iter: 23 12:04:47 -6.18 -4.30 -542.479150 2 1 iter: 24 12:05:50 -6.42 -4.18 -542.478679 2 1 iter: 25 12:06:54 -6.70 -4.13 -542.478060 2 1 iter: 26 12:07:57 -6.89 -4.64 -542.478313 2 1 iter: 27 12:09:00 -6.74 -4.62 -542.477981 2 1 iter: 28 12:10:04 -7.49 -4.87 -542.477936 2 1 Converged after 28 iterations. Dipole moment: (-57.948573, -57.646999, -0.550011) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +437.255406 Potential: -603.021745 External: +0.000000 XC: -401.385485 Entropy (-ST): -1.725919 Local: +25.536848 -------------------------- Free energy: -543.340896 Extrapolated: -542.477936 Dipole-layer corrected work functions: 5.687517, 7.356203 eV Fermi level: -6.52186 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.64140 0.51181 0 338 -6.57377 0.41795 0 339 -6.50742 0.30931 0 340 -6.46045 0.23408 1 337 -6.58001 0.42761 1 338 -6.53848 0.36096 1 339 -6.50932 0.31246 1 340 -6.45315 0.22312 Gap: 0.028 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.02494 -0.34677 1 O 0.00005 0.01049 0.46996 2 O -0.45934 -0.00466 -0.65796 3 O 0.45917 -0.00461 -0.65801 4 O 0.00001 0.00977 -0.10626 5 O 0.00506 -0.07314 0.26244 6 O -0.03157 0.00421 -0.03460 7 O 0.03224 0.00462 -0.03223 8 O -0.00173 -0.02677 -0.01402 9 O -0.00375 -0.00179 0.06932 10 O -0.05696 -0.01879 -0.02540 11 O 0.05489 -0.01792 -0.03101 12 O 0.00096 -0.09026 0.16386 13 O -0.20913 0.08900 0.00738 14 O 0.00014 -0.01358 -0.35404 15 O -0.00032 -0.00080 0.50807 16 O -0.45630 0.00441 -0.66111 17 O 0.45637 0.00439 -0.66121 18 O -0.00700 -0.00868 -0.00973 19 O 0.00517 0.05362 0.19261 20 O -0.03362 -0.00257 -0.03849 21 O 0.03338 -0.00314 -0.03767 22 O 0.01513 -0.06395 0.05866 23 O -0.00912 0.01052 -0.33970 24 O -0.07571 -0.00548 0.03028 25 O 0.07041 -0.00606 0.02626 26 O -0.00118 -0.06716 -0.06107 27 O -0.05241 -0.02359 0.00247 28 O 0.05489 -0.03013 -0.00847 29 O 0.00032 -0.01048 -0.39978 30 O 0.00042 -0.00407 0.48100 31 O -0.45815 -0.00110 -0.66797 32 O 0.45809 -0.00117 -0.66802 33 O -0.00197 -0.00110 -0.09572 34 O 0.00466 0.01252 0.57330 35 O -0.00423 -0.00182 -0.06129 36 O 0.00374 -0.00158 -0.06099 37 O -0.00055 0.08269 0.03624 38 O -0.00139 -0.00088 0.10587 39 O 0.02084 0.01035 -0.01492 40 O -0.02580 0.00945 -0.01843 41 O 0.00182 0.04053 0.07061 42 O 0.02453 -0.05169 0.01675 43 O 0.00393 -0.03816 0.03228 44 O -0.00005 -0.00367 1.42805 45 O 0.00027 0.00207 1.40235 46 O -0.00010 0.00067 1.42331 47 Ru 0.00019 -0.00159 1.64077 48 Ru 0.00021 0.02936 -2.37559 49 Ru -0.00029 -0.06495 0.35853 50 Ru -0.00237 0.01083 -0.41990 51 Ru -0.00249 -0.01717 -0.03380 52 Ru -0.00096 -0.26573 -0.32094 53 Ru 0.00595 -0.43236 0.01602 54 Ru 0.00397 -0.09929 -0.06217 55 Ru 0.00020 -0.00075 1.64393 56 Ru -0.00018 -0.02629 -2.36386 57 Ru 0.00150 0.00589 0.37901 58 Ru -0.00179 0.09568 -0.31178 59 Ru -0.00016 -0.01867 0.03405 60 Ru -0.00259 0.24462 -0.27976 61 Ti 0.00677 0.09093 0.17040 62 Ru 0.00012 0.00388 1.66996 63 Ru 0.00013 -0.00108 -2.38144 64 Ru -0.00109 0.03170 0.41904 65 Ru -0.00117 -0.11088 -0.32182 66 Ru -0.00229 0.04088 -0.11151 67 Ru -0.00266 0.01766 -0.05722 68 Ru 0.00314 0.60682 -0.02398 69 O -0.00596 0.11291 0.15100 70 O -0.01615 0.01603 0.53111 71 O 0.00064 -0.20285 0.12240 72 O 0.21699 0.09513 0.05859 73 Ti 0.00463 0.02690 -0.11264 74 Ti 0.00430 -0.01327 -0.00464 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O Ti O O O O 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 3.197704 -0.006619 20.161412 ( 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 -0.008152 0.078620 23.303627 ( 0.0000, 0.0000, 0.0000) 9 O 3.200254 0.009627 22.705965 ( 0.0000, 0.0000, 0.0000) 10 O 1.249635 1.551433 21.373984 ( 0.0000, 0.0000, 0.0000) 11 O 5.145904 1.551330 21.370388 ( 0.0000, 0.0000, 0.0000) 12 O -0.000935 0.035700 25.797859 ( 0.0000, 0.0000, 0.0000) 13 O 4.439977 1.502069 24.662817 ( 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 3.198376 3.114111 20.184683 ( 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 -0.007600 3.014160 23.312351 ( 0.0000, 0.0000, 0.0000) 23 O 3.200524 3.090186 22.575191 ( 0.0000, 0.0000, 0.0000) 24 O 1.235778 4.671307 21.428326 ( 0.0000, 0.0000, 0.0000) 25 O 5.159943 4.672230 21.426449 ( 0.0000, 0.0000, 0.0000) 26 O 0.000122 3.054228 25.786212 ( 0.0000, 0.0000, 0.0000) 27 O 4.461411 4.698402 24.605301 ( 0.0000, 0.0000, 0.0000) 28 O 1.927274 4.697373 24.598906 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197323 6.213845 20.173373 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002959 6.227005 23.402081 ( 0.0000, 0.0000, 0.0000) 38 O 3.197877 6.219762 22.713055 ( 0.0000, 0.0000, 0.0000) 39 O 1.242096 7.762400 21.426145 ( 0.0000, 0.0000, 0.0000) 40 O 5.153702 7.761702 21.424288 ( 0.0000, 0.0000, 0.0000) 41 O -0.002050 6.224942 25.958589 ( 0.0000, 0.0000, 0.0000) 42 O 4.425982 7.773191 24.605174 ( 0.0000, 0.0000, 0.0000) 43 O 1.962677 7.775060 24.601586 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000235 0.004100 21.415297 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198309 1.541398 21.445718 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193740 0.032169 24.875504 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004501 1.527343 24.659650 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000444 3.100092 21.419940 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198222 4.666803 21.456529 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194349 3.133994 24.941713 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000269 6.218666 21.453561 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198338 7.776350 21.457511 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194020 6.183579 24.824660 ( 0.0000, 0.0000, 0.0000) 69 O 3.184605 6.206191 26.503427 ( 0.0000, 0.0000, 0.0000) 70 O 3.193008 3.116011 26.584038 ( 0.0000, 0.0000, 0.0000) 71 O 3.193812 -0.023471 26.555914 ( 0.0000, 0.0000, 0.0000) 72 O 1.948736 1.500629 24.649664 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002622 7.696656 24.863369 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002377 4.732937 24.867456 ( 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 12:12:18 -2.28 +inf -542.559372 3 1 iter: 2 12:13:21 -2.65 -2.70 -543.764441 4 1 iter: 3 12:14:25 -2.83 -2.15 -543.737472 3 1 iter: 4 12:15:28 -3.33 -2.02 -542.549881 3 1 iter: 5 12:16:31 -3.92 -2.91 -542.548194 3 1 iter: 6 12:17:34 -4.43 -2.94 -542.520795 3 1 iter: 7 12:18:37 -4.70 -3.20 -542.519747 3 1 iter: 8 12:19:40 -4.61 -3.32 -542.512413 2 1 iter: 9 12:20:43 -4.72 -3.43 -542.508598 2 1 iter: 10 12:21:46 -4.90 -3.63 -542.507494 3 1 iter: 11 12:22:49 -5.20 -3.70 -542.516245 3 1 iter: 12 12:23:52 -4.92 -3.37 -542.505140 2 1 iter: 13 12:24:55 -5.24 -3.50 -542.505747 2 1 iter: 14 12:25:58 -5.62 -3.57 -542.506291 2 1 iter: 15 12:27:01 -6.18 -3.86 -542.506672 2 1 iter: 16 12:28:05 -6.23 -3.79 -542.507433 2 1 iter: 17 12:29:08 -5.89 -4.12 -542.508776 2 1 iter: 18 12:30:11 -6.53 -4.23 -542.507655 2 1 iter: 19 12:31:14 -6.26 -4.23 -542.508562 2 1 iter: 20 12:32:17 -6.78 -4.34 -542.508373 2 1 iter: 21 12:33:20 -7.01 -4.47 -542.507613 2 1 iter: 22 12:34:23 -7.15 -4.23 -542.508493 2 1 iter: 23 12:35:26 -7.18 -4.33 -542.508397 2 1 iter: 24 12:36:29 -7.49 -4.51 -542.508155 2 1 Converged after 24 iterations. Dipole moment: (-57.962959, -57.040364, -0.547160) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +437.087562 Potential: -602.874316 External: +0.000000 XC: -401.394517 Entropy (-ST): -1.725024 Local: +25.535628 -------------------------- Free energy: -543.370667 Extrapolated: -542.508155 Dipole-layer corrected work functions: 5.687602, 7.347637 eV Fermi level: -6.51762 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63091 0.50425 0 338 -6.56367 0.40876 0 339 -6.50519 0.31265 0 340 -6.45538 0.23283 1 337 -6.57004 0.41875 1 338 -6.53451 0.36142 1 339 -6.50481 0.31202 1 340 -6.44951 0.22401 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 0.02489 -0.34633 1 O 0.00003 0.01137 0.47043 2 O -0.45937 -0.00512 -0.65770 3 O 0.45920 -0.00506 -0.65775 4 O -0.00052 -0.00311 -0.10569 5 O 0.00518 -0.07677 0.25893 6 O -0.03216 0.00733 -0.03237 7 O 0.03274 0.00759 -0.03021 8 O 0.00253 -0.03703 0.01064 9 O -0.00406 -0.02364 0.07775 10 O -0.05499 -0.02385 -0.03407 11 O 0.05232 -0.02290 -0.03912 12 O -0.00199 -0.16025 0.15532 13 O -0.25521 0.17873 0.02561 14 O 0.00013 -0.01368 -0.35262 15 O -0.00019 -0.00085 0.50882 16 O -0.45628 0.00510 -0.66068 17 O 0.45637 0.00509 -0.66076 18 O -0.00660 -0.01125 -0.11412 19 O 0.00503 0.05700 0.19078 20 O -0.03416 -0.00531 -0.03612 21 O 0.03387 -0.00581 -0.03555 22 O 0.02155 -0.04989 0.03989 23 O -0.01121 0.02755 -0.10642 24 O -0.07271 0.00266 0.02484 25 O 0.06654 0.00261 0.01944 26 O -0.00214 -0.03317 -0.04113 27 O -0.15579 -0.07236 0.02452 28 O 0.15957 -0.07729 0.02473 29 O 0.00030 -0.00964 -0.39978 30 O 0.00043 -0.00488 0.48181 31 O -0.45789 -0.00133 -0.66844 32 O 0.45783 -0.00139 -0.66849 33 O -0.00244 0.01279 -0.11645 34 O 0.00454 0.01497 0.56836 35 O 0.00118 -0.00235 -0.06295 36 O -0.00164 -0.00203 -0.06269 37 O 0.00183 0.09370 0.05737 38 O -0.00098 -0.00527 0.10353 39 O 0.03507 0.00592 -0.02955 40 O -0.03945 0.00491 -0.03270 41 O 0.00178 0.06008 0.03960 42 O -0.00421 -0.02676 0.01149 43 O 0.02762 -0.01566 0.02148 44 O -0.00004 -0.00432 1.43121 45 O 0.00027 0.00232 1.40114 46 O -0.00007 0.00131 1.42556 47 Ru 0.00017 -0.00231 1.63992 48 Ru 0.00017 0.03291 -2.37618 49 Ru -0.00018 -0.07082 0.30551 50 Ru -0.00220 0.01522 -0.42140 51 Ru -0.00234 -0.02484 -0.03033 52 Ru -0.00157 -0.13310 -0.26936 53 Ru 0.00771 -0.37168 0.03465 54 Ru 0.00581 -0.05687 -0.09184 55 Ru 0.00019 -0.00065 1.64193 56 Ru -0.00025 -0.02923 -2.36476 57 Ru 0.00102 0.00581 0.36977 58 Ru -0.00163 0.08794 -0.31284 59 Ru 0.00070 -0.01231 0.06000 60 Ru -0.00283 0.13174 -0.22253 61 Ti 0.00434 0.11151 0.18871 62 Ru 0.00012 0.00445 1.66919 63 Ru 0.00010 -0.00191 -2.38924 64 Ru -0.00112 0.03711 0.37430 65 Ru -0.00111 -0.10923 -0.33003 66 Ru -0.00216 0.03274 -0.08844 67 Ru -0.00251 0.01022 -0.02238 68 Ru 0.00096 0.49982 -0.00148 69 O -0.00220 0.10689 0.10084 70 O 0.01699 0.01114 0.33901 71 O 0.00421 -0.22585 0.08671 72 O 0.25553 0.18577 0.06565 73 Ti 0.00460 0.00415 -0.05678 74 Ti 0.00690 -0.03660 -0.00024 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru OTi 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 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 3.197706 -0.006160 20.154024 ( 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 -0.008318 0.077241 23.302520 ( 0.0000, 0.0000, 0.0000) 9 O 3.200020 0.008978 22.707852 ( 0.0000, 0.0000, 0.0000) 10 O 1.246259 1.549966 21.372063 ( 0.0000, 0.0000, 0.0000) 11 O 5.149143 1.549917 21.368110 ( 0.0000, 0.0000, 0.0000) 12 O -0.000956 0.032818 25.806227 ( 0.0000, 0.0000, 0.0000) 13 O 4.433137 1.498415 24.663624 ( 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 3.197947 3.113731 20.183548 ( 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 -0.006613 3.008881 23.315266 ( 0.0000, 0.0000, 0.0000) 23 O 3.199964 3.090547 22.536782 ( 0.0000, 0.0000, 0.0000) 24 O 1.231112 4.671194 21.430084 ( 0.0000, 0.0000, 0.0000) 25 O 5.164273 4.672061 21.427890 ( 0.0000, 0.0000, 0.0000) 26 O 0.000028 3.046140 25.781962 ( 0.0000, 0.0000, 0.0000) 27 O 4.464607 4.707031 24.606579 ( 0.0000, 0.0000, 0.0000) 28 O 1.924318 4.705511 24.599813 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197204 6.213737 20.165912 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002916 6.233708 23.400982 ( 0.0000, 0.0000, 0.0000) 38 O 3.197774 6.220511 22.715812 ( 0.0000, 0.0000, 0.0000) 39 O 1.243682 7.763199 21.424858 ( 0.0000, 0.0000, 0.0000) 40 O 5.151781 7.762465 21.422765 ( 0.0000, 0.0000, 0.0000) 41 O -0.001914 6.229800 25.961144 ( 0.0000, 0.0000, 0.0000) 42 O 4.428130 7.770170 24.604738 ( 0.0000, 0.0000, 0.0000) 43 O 1.962119 7.772831 24.602058 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000406 0.002909 21.413508 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198228 1.530807 21.432027 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194093 0.021692 24.880377 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004251 1.518704 24.660840 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000476 3.099031 21.423123 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198001 4.676789 21.445032 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194672 3.144670 24.969682 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000100 6.220866 21.449462 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198131 7.777394 21.455851 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194259 6.202898 24.828268 ( 0.0000, 0.0000, 0.0000) 69 O 3.184472 6.213942 26.509284 ( 0.0000, 0.0000, 0.0000) 70 O 3.193543 3.116107 26.611372 ( 0.0000, 0.0000, 0.0000) 71 O 3.193890 -0.037556 26.561248 ( 0.0000, 0.0000, 0.0000) 72 O 1.955751 1.497484 24.653949 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002331 7.695322 24.858923 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002155 4.734757 24.867572 ( 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 12:38:44 -1.75 +inf -542.754557 3 1 iter: 2 12:39:47 -2.06 -2.40 -550.292388 34 1 iter: 3 12:40:50 -2.27 -1.70 -544.193350 3 1 iter: 4 12:41:53 -2.83 -1.98 -542.762039 4 1 iter: 5 12:42:56 -3.41 -2.50 -542.633925 3 1 iter: 6 12:43:59 -3.87 -2.71 -542.572910 3 1 iter: 7 12:45:03 -4.12 -2.98 -542.558223 3 1 iter: 8 12:46:06 -4.25 -3.15 -542.561584 3 1 iter: 9 12:47:09 -4.32 -3.08 -542.543265 2 1 iter: 10 12:48:12 -4.64 -3.32 -542.543792 2 1 iter: 11 12:49:15 -4.68 -3.42 -542.553157 2 1 iter: 12 12:50:18 -4.49 -3.28 -542.540274 2 1 iter: 13 12:51:21 -4.93 -3.49 -542.542166 2 1 iter: 14 12:52:24 -5.19 -3.51 -542.541388 2 1 iter: 15 12:53:27 -5.70 -3.73 -542.542211 2 1 iter: 16 12:54:30 -5.90 -3.73 -542.541649 2 1 iter: 17 12:55:33 -5.90 -3.73 -542.546744 2 1 iter: 18 12:56:36 -6.05 -3.74 -542.543363 2 1 iter: 19 12:57:39 -6.04 -4.10 -542.543197 2 1 iter: 20 12:58:42 -6.08 -4.01 -542.544300 2 1 iter: 21 12:59:45 -6.01 -4.05 -542.545562 2 1 iter: 22 13:00:48 -6.15 -4.02 -542.544680 2 1 iter: 23 13:01:52 -6.30 -4.23 -542.544820 2 1 iter: 24 13:02:55 -6.69 -4.27 -542.544351 2 1 iter: 25 13:03:58 -6.98 -4.45 -542.544161 2 1 iter: 26 13:05:01 -7.59 -4.68 -542.544623 2 1 Converged after 26 iterations. Dipole moment: (-58.030805, -54.878052, -0.548180) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +436.574088 Potential: -602.465778 External: +0.000000 XC: -401.337208 Entropy (-ST): -1.719930 Local: +25.544239 -------------------------- Free energy: -543.404588 Extrapolated: -542.544623 Dipole-layer corrected work functions: 5.686062, 7.349192 eV Fermi level: -6.51763 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.62298 0.49430 0 338 -6.55363 0.39269 0 339 -6.50697 0.31559 0 340 -6.45363 0.23016 1 337 -6.56210 0.40626 1 338 -6.53594 0.36377 1 339 -6.50463 0.31170 1 340 -6.45137 0.22677 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.02605 -0.34358 1 O -0.00001 0.01343 0.46684 2 O -0.45838 -0.00550 -0.65629 3 O 0.45824 -0.00545 -0.65631 4 O -0.00145 -0.04948 -0.06925 5 O 0.00530 -0.08251 0.24261 6 O -0.03127 0.01164 -0.02978 7 O 0.03165 0.01159 -0.02811 8 O 0.01000 -0.02953 0.03435 9 O -0.00428 -0.05638 0.03897 10 O -0.02639 -0.02629 -0.04694 11 O 0.02284 -0.02664 -0.04890 12 O -0.00486 -0.15754 0.06561 13 O -0.21536 0.20420 0.05654 14 O 0.00011 -0.01456 -0.34832 15 O 0.00004 -0.00142 0.50667 16 O -0.45516 0.00557 -0.65909 17 O 0.45528 0.00557 -0.65914 18 O -0.00389 -0.00208 -0.26156 19 O 0.00465 0.06284 0.19314 20 O -0.03304 -0.00974 -0.03304 21 O 0.03262 -0.01011 -0.03304 22 O 0.02054 -0.02616 0.01126 23 O -0.00340 0.02230 0.20028 24 O -0.03915 0.01419 0.01243 25 O 0.03489 0.01491 0.00567 26 O -0.00400 0.03692 -0.01569 27 O -0.23852 -0.11626 0.07084 28 O 0.25083 -0.10680 0.07776 29 O 0.00026 -0.00856 -0.39726 30 O 0.00046 -0.00608 0.47979 31 O -0.45650 -0.00137 -0.66844 32 O 0.45646 -0.00144 -0.66847 33 O -0.00067 0.05437 -0.09396 34 O 0.00430 0.01955 0.55115 35 O 0.01186 -0.00252 -0.06618 36 O -0.01226 -0.00204 -0.06610 37 O 0.00348 0.09807 0.06764 38 O -0.00041 -0.00766 0.03351 39 O 0.04897 -0.00312 -0.05014 40 O -0.05136 -0.00344 -0.05092 41 O 0.00447 0.05996 -0.01900 42 O -0.03345 0.03723 -0.01680 43 O 0.03797 0.04079 -0.01935 44 O -0.00001 -0.00444 1.44198 45 O 0.00025 0.00195 1.40483 46 O -0.00002 0.00237 1.43515 47 Ru 0.00015 -0.00248 1.64032 48 Ru 0.00008 0.03845 -2.36911 49 Ru -0.00002 -0.08315 0.19995 50 Ru -0.00185 0.02574 -0.41967 51 Ru -0.00191 -0.03832 -0.00922 52 Ru -0.00302 0.11016 -0.09167 53 Ru 0.00893 -0.03878 0.07343 54 Ru 0.00562 -0.04272 -0.04779 55 Ru 0.00017 -0.00097 1.64048 56 Ru -0.00037 -0.03425 -2.35813 57 Ru 0.00013 0.00505 0.33791 58 Ru -0.00122 0.07071 -0.31116 59 Ru 0.00148 -0.00529 0.08383 60 Ru -0.00350 -0.07951 -0.05131 61 Ti -0.00066 0.07930 0.10191 62 Ru 0.00011 0.00472 1.66930 63 Ru 0.00003 -0.00301 -2.39112 64 Ru -0.00121 0.04865 0.28233 65 Ru -0.00092 -0.10591 -0.34266 66 Ru -0.00206 0.01739 -0.01720 67 Ru -0.00241 -0.00426 0.04643 68 Ru -0.00076 0.07523 0.06639 69 O 0.02751 0.10243 0.00114 70 O -0.00856 0.02821 0.22054 71 O -0.01137 -0.18257 0.00312 72 O 0.21410 0.22369 0.07659 73 Ti 0.00506 -0.02001 0.04874 74 Ti 0.00738 -0.04812 0.01102 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru OTi 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 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 3.197682 -0.006889 20.150918 ( 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 -0.008189 0.076368 23.302805 ( 0.0000, 0.0000, 0.0000) 9 O 3.199884 0.007877 22.709132 ( 0.0000, 0.0000, 0.0000) 10 O 1.244905 1.549144 21.370764 ( 0.0000, 0.0000, 0.0000) 11 O 5.150400 1.549102 21.366684 ( 0.0000, 0.0000, 0.0000) 12 O -0.001038 0.029296 25.809657 ( 0.0000, 0.0000, 0.0000) 13 O 4.427317 1.501345 24.664782 ( 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 3.197766 3.113595 20.178847 ( 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 -0.006008 3.007085 23.316295 ( 0.0000, 0.0000, 0.0000) 23 O 3.199767 3.091009 22.530738 ( 0.0000, 0.0000, 0.0000) 24 O 1.229201 4.671390 21.430778 ( 0.0000, 0.0000, 0.0000) 25 O 5.166023 4.672256 21.428388 ( 0.0000, 0.0000, 0.0000) 26 O -0.000064 3.044838 25.780562 ( 0.0000, 0.0000, 0.0000) 27 O 4.461102 4.706842 24.608083 ( 0.0000, 0.0000, 0.0000) 28 O 1.928065 4.705373 24.601297 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197162 6.214652 20.162422 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002852 6.237087 23.402021 ( 0.0000, 0.0000, 0.0000) 38 O 3.197739 6.220539 22.717306 ( 0.0000, 0.0000, 0.0000) 39 O 1.244920 7.763352 21.423680 ( 0.0000, 0.0000, 0.0000) 40 O 5.150414 7.762602 21.421512 ( 0.0000, 0.0000, 0.0000) 41 O -0.001800 6.231964 25.961615 ( 0.0000, 0.0000, 0.0000) 42 O 4.428123 7.769989 24.604404 ( 0.0000, 0.0000, 0.0000) 43 O 1.962633 7.772926 24.601928 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000483 0.001939 21.412860 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198155 1.529487 21.426452 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194343 0.017389 24.882787 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004090 1.515724 24.660119 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000459 3.098644 21.425331 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197885 4.678425 21.440747 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194753 3.148570 24.977869 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000020 6.221778 21.447913 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198037 7.777606 21.456082 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194313 6.210333 24.830161 ( 0.0000, 0.0000, 0.0000) 69 O 3.184908 6.217750 26.511025 ( 0.0000, 0.0000, 0.0000) 70 O 3.193403 3.116678 26.623014 ( 0.0000, 0.0000, 0.0000) 71 O 3.193698 -0.044333 26.562798 ( 0.0000, 0.0000, 0.0000) 72 O 1.961606 1.500879 24.656382 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002166 7.694812 24.858403 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001969 4.734300 24.867771 ( 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 13:07:16 -2.49 +inf -544.598255 3 1 iter: 2 13:08:19 -0.90 -1.90 -729.753794 36 1 iter: 3 13:09:22 -1.56 -1.02 -563.873621 37 1 iter: 4 13:10:26 -1.60 -1.49 -543.503023 35 1 iter: 5 13:11:29 -2.18 -2.23 -542.898709 4 1 iter: 6 13:12:32 -2.61 -2.42 -542.686602 3 1 iter: 7 13:13:35 -2.57 -2.72 -542.712821 3 1 iter: 8 13:14:38 -3.30 -2.43 -542.581673 3 1 iter: 9 13:15:41 -3.64 -3.14 -542.596894 2 1 iter: 10 13:16:44 -3.79 -2.93 -542.560285 3 1 iter: 11 13:17:47 -3.99 -3.35 -542.563464 2 1 iter: 12 13:18:50 -4.30 -3.49 -542.568164 2 1 iter: 13 13:19:53 -4.56 -3.33 -542.562342 3 1 iter: 14 13:20:56 -4.92 -3.49 -542.562812 2 1 iter: 15 13:21:59 -5.06 -3.55 -542.562891 2 1 iter: 16 13:23:02 -4.86 -3.50 -542.557242 2 1 iter: 17 13:24:05 -5.45 -3.80 -542.559402 2 1 iter: 18 13:25:08 -5.65 -3.85 -542.560211 2 1 iter: 19 13:26:11 -5.59 -3.83 -542.554817 3 1 iter: 20 13:27:14 -5.69 -3.74 -542.558338 3 1 iter: 21 13:28:17 -6.13 -4.17 -542.556933 2 1 iter: 22 13:29:20 -6.33 -4.23 -542.557422 2 1 iter: 23 13:30:23 -6.49 -4.43 -542.556674 2 1 iter: 24 13:31:26 -6.56 -4.14 -542.557365 2 1 iter: 25 13:32:29 -6.60 -4.53 -542.557789 2 1 iter: 26 13:33:32 -7.10 -4.76 -542.557794 2 1 iter: 27 13:34:35 -7.36 -4.73 -542.558027 2 1 iter: 28 13:35:38 -7.49 -4.71 -542.557933 2 1 Converged after 28 iterations. Dipole moment: (-58.086837, -53.528824, -0.551706) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.864849 Potential: -601.908377 External: +0.000000 XC: -401.201040 Entropy (-ST): -1.717813 Local: +25.545543 -------------------------- Free energy: -543.416840 Extrapolated: -542.557933 Dipole-layer corrected work functions: 5.686918, 7.360746 eV Fermi level: -6.52383 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.62737 0.49198 0 338 -6.55809 0.38988 0 339 -6.51310 0.31546 0 340 -6.45986 0.23021 1 337 -6.56729 0.40465 1 338 -6.54334 0.36575 1 339 -6.51068 0.31145 1 340 -6.45922 0.22925 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.02652 -0.34273 1 O -0.00002 0.01423 0.46256 2 O -0.45858 -0.00571 -0.65746 3 O 0.45846 -0.00565 -0.65747 4 O -0.00162 -0.05082 -0.04100 5 O 0.00525 -0.08561 0.23318 6 O -0.02883 0.01051 -0.03304 7 O 0.02913 0.01033 -0.03165 8 O 0.01174 -0.01474 0.02784 9 O -0.00458 -0.04508 -0.00482 10 O -0.00287 -0.02183 -0.04556 11 O 0.00051 -0.02328 -0.04489 12 O -0.00673 -0.08669 0.00282 13 O -0.10468 0.14000 0.06703 14 O 0.00009 -0.01525 -0.34668 15 O 0.00012 -0.00154 0.50078 16 O -0.45528 0.00575 -0.66028 17 O 0.45541 0.00575 -0.66032 18 O -0.00275 0.01218 -0.21751 19 O 0.00445 0.06570 0.19909 20 O -0.03056 -0.00899 -0.03598 21 O 0.03008 -0.00928 -0.03621 22 O 0.01484 -0.01107 0.00891 23 O 0.00121 0.03160 0.19445 24 O -0.00985 0.01618 0.00644 25 O 0.00887 0.01579 0.00260 26 O -0.00480 0.05214 -0.02622 27 O -0.15728 -0.07063 0.08992 28 O 0.16006 -0.06402 0.09116 29 O 0.00023 -0.00807 -0.39666 30 O 0.00045 -0.00644 0.47616 31 O -0.45661 -0.00134 -0.66998 32 O 0.45658 -0.00140 -0.67001 33 O 0.00030 0.04707 -0.03939 34 O 0.00419 0.02107 0.54380 35 O 0.01558 -0.00217 -0.07156 36 O -0.01597 -0.00166 -0.07160 37 O 0.00175 0.07581 0.04656 38 O -0.00052 -0.01263 -0.01514 39 O 0.03812 -0.00816 -0.04827 40 O -0.03908 -0.00716 -0.04663 41 O 0.00530 0.02218 -0.02595 42 O -0.02687 0.05867 -0.02357 43 O 0.02360 0.05787 -0.02999 44 O -0.00000 -0.00479 1.43951 45 O 0.00024 0.00163 1.40089 46 O -0.00001 0.00333 1.43257 47 Ru 0.00014 -0.00253 1.64094 48 Ru 0.00004 0.03998 -2.37679 49 Ru 0.00001 -0.08994 0.16861 50 Ru -0.00169 0.03115 -0.41903 51 Ru -0.00157 -0.03520 0.00145 52 Ru -0.00315 0.14227 -0.00168 53 Ru 0.00571 0.14191 0.05660 54 Ru 0.00514 -0.05180 -0.00449 55 Ru 0.00017 -0.00108 1.64035 56 Ru -0.00042 -0.03565 -2.36604 57 Ru -0.00016 0.00478 0.30056 58 Ru -0.00104 0.06397 -0.31020 59 Ru 0.00083 -0.00579 0.06540 60 Ru -0.00321 -0.10774 0.01891 61 Ti 0.00343 0.03668 0.19801 62 Ru 0.00010 0.00471 1.66989 63 Ru 0.00000 -0.00343 -2.40033 64 Ru -0.00116 0.05439 0.25385 65 Ru -0.00076 -0.10567 -0.34660 66 Ru -0.00183 0.01152 0.01324 67 Ru -0.00239 -0.00990 0.05452 68 Ru 0.00178 -0.11439 0.06313 69 O 0.03093 0.10337 0.00284 70 O -0.01057 0.04159 0.08109 71 O -0.01307 -0.15872 0.00773 72 O 0.10664 0.14656 0.07031 73 Ti 0.00449 -0.02471 0.06315 74 Ti 0.00462 -0.02527 0.01091 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru OTi 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 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 3.197624 -0.008635 20.147448 ( 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 -0.007804 0.075335 23.303632 ( 0.0000, 0.0000, 0.0000) 9 O 3.199659 0.006028 22.710083 ( 0.0000, 0.0000, 0.0000) 10 O 1.243751 1.547976 21.368637 ( 0.0000, 0.0000, 0.0000) 11 O 5.151424 1.547903 21.364472 ( 0.0000, 0.0000, 0.0000) 12 O -0.001264 0.024509 25.812567 ( 0.0000, 0.0000, 0.0000) 13 O 4.420020 1.507257 24.667318 ( 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 3.197549 3.113818 20.170255 ( 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 -0.005179 3.005405 23.317474 ( 0.0000, 0.0000, 0.0000) 23 O 3.199643 3.092203 22.530578 ( 0.0000, 0.0000, 0.0000) 24 O 1.227437 4.671913 21.431521 ( 0.0000, 0.0000, 0.0000) 25 O 5.167641 4.672762 21.428894 ( 0.0000, 0.0000, 0.0000) 26 O -0.000255 3.045175 25.778681 ( 0.0000, 0.0000, 0.0000) 27 O 4.454617 4.704756 24.611437 ( 0.0000, 0.0000, 0.0000) 28 O 1.934739 4.703462 24.604591 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197136 6.216443 20.158868 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002774 6.241527 23.404081 ( 0.0000, 0.0000, 0.0000) 38 O 3.197697 6.220199 22.718309 ( 0.0000, 0.0000, 0.0000) 39 O 1.246771 7.763271 21.421609 ( 0.0000, 0.0000, 0.0000) 40 O 5.148436 7.762535 21.419426 ( 0.0000, 0.0000, 0.0000) 41 O -0.001578 6.233972 25.961593 ( 0.0000, 0.0000, 0.0000) 42 O 4.427537 7.771203 24.603664 ( 0.0000, 0.0000, 0.0000) 43 O 1.963574 7.774348 24.601217 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000585 0.000331 21.412350 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198022 1.531089 21.421453 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194673 0.016462 24.885761 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003835 1.511980 24.659270 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000428 3.098153 21.428538 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197717 4.677823 21.437255 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194936 3.152259 24.989030 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000088 6.222847 21.446765 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197902 7.777554 21.457367 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194417 6.214834 24.832791 ( 0.0000, 0.0000, 0.0000) 69 O 3.185972 6.223399 26.513004 ( 0.0000, 0.0000, 0.0000) 70 O 3.192953 3.118235 26.634799 ( 0.0000, 0.0000, 0.0000) 71 O 3.193232 -0.053673 26.564622 ( 0.0000, 0.0000, 0.0000) 72 O 1.969014 1.507254 24.660033 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001924 7.694022 24.859165 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001716 4.733307 24.868152 ( 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 13:37:53 -2.50 +inf -543.008425 3 1 iter: 2 13:38:56 -1.73 -2.22 -585.736985 3 1 iter: 3 13:40:00 -2.22 -1.30 -548.171663 4 1 iter: 4 13:41:03 -2.18 -1.78 -542.769640 3 1 iter: 5 13:42:06 -2.93 -2.65 -542.638938 3 1 iter: 6 13:43:09 -3.47 -2.77 -542.593899 3 1 iter: 7 13:44:12 -3.57 -3.12 -542.573293 3 1 iter: 8 13:45:15 -4.29 -2.95 -542.593871 3 1 iter: 9 13:46:18 -4.06 -3.13 -542.579246 3 1 iter: 10 13:47:21 -4.37 -3.41 -542.576719 2 1 iter: 11 13:48:24 -4.75 -3.53 -542.575298 3 1 iter: 12 13:49:27 -5.02 -3.52 -542.574224 3 1 iter: 13 13:50:30 -5.19 -3.70 -542.571453 3 1 iter: 14 13:51:33 -5.56 -3.88 -542.576272 2 1 iter: 15 13:52:36 -5.27 -3.57 -542.570550 2 1 iter: 16 13:53:39 -5.60 -4.00 -542.570936 2 1 iter: 17 13:54:43 -5.90 -4.11 -542.571081 2 1 iter: 18 13:55:46 -6.08 -4.23 -542.570704 2 1 iter: 19 13:56:49 -6.53 -4.00 -542.570654 2 1 iter: 20 13:57:52 -6.64 -4.27 -542.571900 2 1 iter: 21 13:58:56 -6.82 -4.33 -542.570746 2 1 iter: 22 13:59:59 -6.82 -4.30 -542.570709 2 1 iter: 23 14:01:02 -6.81 -4.29 -542.570986 2 1 iter: 24 14:02:05 -7.19 -4.49 -542.570958 2 1 iter: 25 14:03:10 -7.32 -4.43 -542.571053 2 1 iter: 26 14:04:14 -7.21 -4.57 -542.572182 2 1 iter: 27 14:05:17 -7.29 -4.38 -542.571044 2 1 iter: 28 14:06:20 -7.48 -4.60 -542.571282 2 1 Converged after 28 iterations. Dipole moment: (-58.169965, -51.859369, -0.555494) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.356407 Potential: -601.527254 External: +0.000000 XC: -401.088900 Entropy (-ST): -1.714631 Local: +25.545780 -------------------------- Free energy: -543.428598 Extrapolated: -542.571282 Dipole-layer corrected work functions: 5.687117, 7.372439 eV Fermi level: -6.52978 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63252 0.49094 0 338 -6.56445 0.39054 0 339 -6.51816 0.31399 0 340 -6.46595 0.23042 1 337 -6.57388 0.40567 1 338 -6.55111 0.36876 1 339 -6.51672 0.31160 1 340 -6.46603 0.23054 Gap: 0.033 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.02674 -0.34233 1 O -0.00001 0.01477 0.45683 2 O -0.45867 -0.00569 -0.65764 3 O 0.45859 -0.00563 -0.65764 4 O -0.00162 -0.03033 0.00253 5 O 0.00500 -0.08962 0.22318 6 O -0.02547 0.00687 -0.03904 7 O 0.02562 0.00657 -0.03804 8 O 0.01119 0.00766 -0.00396 9 O -0.00466 -0.00383 -0.05097 10 O 0.01968 -0.00866 -0.03532 11 O -0.02142 -0.01160 -0.03123 12 O -0.00855 -0.00993 -0.01907 13 O 0.06391 0.05982 0.07717 14 O 0.00007 -0.01610 -0.34544 15 O 0.00021 -0.00079 0.49182 16 O -0.45532 0.00614 -0.66040 17 O 0.45547 0.00614 -0.66042 18 O -0.00226 0.01688 -0.09667 19 O 0.00421 0.06933 0.21225 20 O -0.02705 -0.00520 -0.04245 21 O 0.02650 -0.00538 -0.04288 22 O 0.00705 0.00316 0.01181 23 O 0.00134 0.01724 0.08837 24 O 0.02015 0.01008 0.00150 25 O -0.01974 0.00835 0.00297 26 O -0.00514 0.05096 -0.03361 27 O -0.00374 -0.00062 0.10232 28 O 0.00035 0.00609 0.09792 29 O 0.00019 -0.00760 -0.39757 30 O 0.00040 -0.00731 0.47053 31 O -0.45686 -0.00179 -0.67036 32 O 0.45683 -0.00183 -0.67037 33 O 0.00159 0.01508 0.04195 34 O 0.00399 0.02117 0.53598 35 O 0.01963 -0.00214 -0.08021 36 O -0.02005 -0.00166 -0.08042 37 O 0.00101 0.02612 0.00235 38 O -0.00061 -0.01829 -0.05712 39 O 0.00928 -0.01323 -0.02979 40 O -0.01052 -0.01145 -0.02503 41 O 0.00544 -0.04149 -0.00805 42 O -0.00616 0.06815 -0.02305 43 O -0.00111 0.06237 -0.03113 44 O 0.00000 -0.00585 1.43875 45 O 0.00024 0.00231 1.39935 46 O -0.00001 0.00397 1.43147 47 Ru 0.00011 -0.00288 1.64308 48 Ru -0.00004 0.04151 -2.38312 49 Ru 0.00004 -0.09901 0.14877 50 Ru -0.00147 0.03923 -0.41595 51 Ru -0.00066 -0.01975 0.00947 52 Ru -0.00262 0.09632 0.07165 53 Ru 0.00026 0.24077 0.03809 54 Ru 0.00479 -0.03286 0.04423 55 Ru 0.00015 -0.00042 1.64183 56 Ru -0.00045 -0.03629 -2.37360 57 Ru -0.00046 0.00454 0.24092 58 Ru -0.00081 0.05638 -0.30636 59 Ru -0.00001 -0.00905 0.01999 60 Ru -0.00185 -0.06938 0.06748 61 Ti 0.00448 -0.02492 0.18038 62 Ru 0.00008 0.00421 1.67229 63 Ru -0.00001 -0.00464 -2.40665 64 Ru -0.00097 0.06198 0.23623 65 Ru -0.00051 -0.10672 -0.34876 66 Ru -0.00119 0.00409 0.03368 67 Ru -0.00204 -0.01185 0.03301 68 Ru 0.00367 -0.20620 0.04373 69 O 0.01703 0.09893 0.01302 70 O -0.00566 0.06983 0.07997 71 O -0.01815 -0.14679 0.01352 72 O -0.05795 0.04834 0.06326 73 Ti 0.00295 -0.02346 0.04401 74 Ti 0.00080 0.00139 0.00262 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru OTi 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 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 3.197558 -0.010214 20.145020 ( 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 -0.007371 0.074803 23.303926 ( 0.0000, 0.0000, 0.0000) 9 O 3.199421 0.004864 22.709782 ( 0.0000, 0.0000, 0.0000) 10 O 1.243235 1.547041 21.366579 ( 0.0000, 0.0000, 0.0000) 11 O 5.151815 1.546895 21.362423 ( 0.0000, 0.0000, 0.0000) 12 O -0.001565 0.021271 25.814553 ( 0.0000, 0.0000, 0.0000) 13 O 4.416532 1.511747 24.670381 ( 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 3.197349 3.114228 20.163268 ( 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 -0.004491 3.004139 23.318602 ( 0.0000, 0.0000, 0.0000) 23 O 3.199550 3.093197 22.529786 ( 0.0000, 0.0000, 0.0000) 24 O 1.226491 4.672395 21.432107 ( 0.0000, 0.0000, 0.0000) 25 O 5.168483 4.673199 21.429351 ( 0.0000, 0.0000, 0.0000) 26 O -0.000473 3.045895 25.776680 ( 0.0000, 0.0000, 0.0000) 27 O 4.450932 4.703999 24.615490 ( 0.0000, 0.0000, 0.0000) 28 O 1.938523 4.702931 24.608510 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197146 6.217772 20.157155 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002701 6.245035 23.405271 ( 0.0000, 0.0000, 0.0000) 38 O 3.197654 6.219686 22.717990 ( 0.0000, 0.0000, 0.0000) 39 O 1.248119 7.763015 21.419747 ( 0.0000, 0.0000, 0.0000) 40 O 5.146963 7.762317 21.417635 ( 0.0000, 0.0000, 0.0000) 41 O -0.001331 6.234596 25.961646 ( 0.0000, 0.0000, 0.0000) 42 O 4.427206 7.773050 24.602768 ( 0.0000, 0.0000, 0.0000) 43 O 1.964076 7.776253 24.600240 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000667 -0.001066 21.412123 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197888 1.533130 21.418984 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194895 0.019717 24.888453 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003576 1.508606 24.659699 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000411 3.097612 21.430978 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197569 4.676842 21.435736 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195137 3.154538 25.000383 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000186 6.223697 21.446454 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197771 7.777365 21.458624 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194562 6.214967 24.835258 ( 0.0000, 0.0000, 0.0000) 69 O 3.186912 6.229151 26.514933 ( 0.0000, 0.0000, 0.0000) 70 O 3.192582 3.120572 26.645600 ( 0.0000, 0.0000, 0.0000) 71 O 3.192584 -0.062966 26.566393 ( 0.0000, 0.0000, 0.0000) 72 O 1.972709 1.511848 24.663726 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001705 7.693063 24.860126 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001538 4.732831 24.868416 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:08:35 -2.70 +inf -542.579893 3 1 iter: 2 14:09:38 -3.28 -3.05 -542.800948 3 1 iter: 3 14:10:42 -3.62 -2.57 -542.713894 3 1 iter: 4 14:11:45 -4.09 -2.47 -542.585725 3 1 iter: 5 14:12:48 -4.72 -3.48 -542.585109 2 1 iter: 6 14:13:51 -4.76 -3.47 -542.581226 2 1 iter: 7 14:14:54 -5.13 -3.73 -542.582136 2 1 iter: 8 14:15:57 -5.39 -3.72 -542.578318 3 1 iter: 9 14:17:00 -5.86 -3.77 -542.581063 2 1 iter: 10 14:18:03 -5.48 -3.84 -542.577566 2 1 iter: 11 14:19:06 -5.62 -3.43 -542.579134 2 1 iter: 12 14:20:09 -5.95 -4.12 -542.578635 2 1 iter: 13 14:21:12 -6.24 -3.94 -542.579994 2 1 iter: 14 14:22:15 -6.82 -4.36 -542.579410 2 1 iter: 15 14:23:18 -6.53 -4.29 -542.580453 2 1 iter: 16 14:24:21 -6.90 -4.40 -542.579986 2 1 iter: 17 14:25:24 -6.77 -4.59 -542.580082 2 1 iter: 18 14:26:27 -6.99 -4.59 -542.579742 2 1 iter: 19 14:27:30 -7.11 -4.45 -542.580272 2 1 iter: 20 14:28:33 -7.32 -4.54 -542.579780 2 1 iter: 21 14:29:36 -7.59 -4.80 -542.580000 2 1 Converged after 21 iterations. Dipole moment: (-58.240904, -50.661811, -0.556726) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.184809 Potential: -601.419227 External: +0.000000 XC: -401.039968 Entropy (-ST): -1.711902 Local: +25.550337 -------------------------- Free energy: -543.435951 Extrapolated: -542.580000 Dipole-layer corrected work functions: 5.686994, 7.376051 eV Fermi level: -6.53152 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63403 0.49064 0 338 -6.56656 0.39114 0 339 -6.51946 0.31326 0 340 -6.46758 0.23025 1 337 -6.57623 0.40664 1 338 -6.55390 0.37047 1 339 -6.51866 0.31192 1 340 -6.46738 0.22995 Gap: 0.034 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.02664 -0.34393 1 O -0.00001 0.01531 0.45226 2 O -0.45875 -0.00596 -0.65721 3 O 0.45871 -0.00592 -0.65720 4 O -0.00178 -0.00758 0.03678 5 O 0.00471 -0.09372 0.22003 6 O -0.02307 0.00379 -0.04388 7 O 0.02308 0.00340 -0.04327 8 O 0.01046 0.02806 -0.01833 9 O -0.00457 0.02821 -0.05909 10 O 0.02722 -0.00028 -0.02492 11 O -0.02851 -0.00381 -0.01825 12 O -0.01039 0.02678 -0.01123 13 O 0.14412 0.02546 0.09006 14 O 0.00006 -0.01705 -0.34576 15 O 0.00029 -0.00114 0.48428 16 O -0.45548 0.00600 -0.65990 17 O 0.45564 0.00600 -0.65991 18 O -0.00054 0.00421 0.02809 19 O 0.00397 0.07240 0.22058 20 O -0.02450 -0.00163 -0.04742 21 O 0.02389 -0.00166 -0.04803 22 O 0.00196 0.01091 0.00760 23 O 0.00142 0.01328 0.04533 24 O 0.03016 0.00328 0.00158 25 O -0.02968 0.00110 0.00686 26 O -0.00546 0.04724 -0.02288 27 O 0.06440 0.00946 0.09687 28 O -0.05912 0.01836 0.10517 29 O 0.00014 -0.00695 -0.39952 30 O 0.00033 -0.00717 0.46629 31 O -0.45723 -0.00141 -0.67003 32 O 0.45722 -0.00145 -0.67005 33 O 0.00161 -0.00809 0.07658 34 O 0.00371 0.02018 0.53366 35 O 0.02193 -0.00244 -0.08619 36 O -0.02236 -0.00203 -0.08653 37 O 0.00241 -0.01210 -0.01501 38 O -0.00042 -0.02003 -0.05912 39 O -0.01054 -0.01572 -0.01093 40 O 0.00799 -0.01365 -0.00510 41 O 0.00488 -0.07951 0.00996 42 O 0.00132 0.06622 -0.01359 43 O -0.00761 0.05524 -0.02109 44 O 0.00001 -0.00640 1.44168 45 O 0.00024 0.00167 1.40249 46 O -0.00001 0.00531 1.43467 47 Ru 0.00009 -0.00237 1.64240 48 Ru -0.00012 0.04223 -2.38591 49 Ru 0.00004 -0.10514 0.14198 50 Ru -0.00125 0.04521 -0.41174 51 Ru 0.00025 0.00142 0.00678 52 Ru -0.00195 0.02315 0.08610 53 Ru -0.00313 0.18279 0.01966 54 Ru 0.00378 0.00360 0.06415 55 Ru 0.00014 -0.00139 1.64069 56 Ru -0.00048 -0.03769 -2.37475 57 Ru -0.00077 0.00341 0.19556 58 Ru -0.00060 0.05042 -0.30052 59 Ru -0.00075 -0.00954 -0.01953 60 Ru -0.00045 -0.01758 0.07515 61 Ti 0.00298 -0.06529 0.14606 62 Ru 0.00006 0.00454 1.67176 63 Ru -0.00002 -0.00406 -2.40713 64 Ru -0.00073 0.06763 0.23384 65 Ru -0.00026 -0.10689 -0.34821 66 Ru -0.00060 -0.00725 0.03179 67 Ru -0.00150 -0.00623 -0.00067 68 Ru 0.00282 -0.14264 0.02306 69 O -0.00919 0.09442 0.01891 70 O 0.01128 0.05898 0.13972 71 O -0.01433 -0.13374 0.01677 72 O -0.12650 0.01942 0.07750 73 Ti 0.00135 -0.01917 0.01805 74 Ti -0.00117 0.00915 -0.00430 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru OTi 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 3.197403 -0.012925 20.141057 ( 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 -0.006415 0.074510 23.303892 ( 0.0000, 0.0000, 0.0000) 9 O 3.198887 0.003557 22.708211 ( 0.0000, 0.0000, 0.0000) 10 O 1.242580 1.545294 21.362331 ( 0.0000, 0.0000, 0.0000) 11 O 5.152214 1.544948 21.358315 ( 0.0000, 0.0000, 0.0000) 12 O -0.002330 0.016094 25.818763 ( 0.0000, 0.0000, 0.0000) 13 O 4.413250 1.519412 24.677866 ( 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 3.196967 3.114808 20.152481 ( 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 -0.003180 3.001621 23.320928 ( 0.0000, 0.0000, 0.0000) 23 O 3.199363 3.095218 22.525012 ( 0.0000, 0.0000, 0.0000) 24 O 1.225008 4.673243 21.433359 ( 0.0000, 0.0000, 0.0000) 25 O 5.169750 4.673917 21.430476 ( 0.0000, 0.0000, 0.0000) 26 O -0.000983 3.047220 25.772463 ( 0.0000, 0.0000, 0.0000) 27 O 4.446494 4.703824 24.624675 ( 0.0000, 0.0000, 0.0000) 28 O 1.943454 4.703331 24.617811 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197182 6.219793 20.155066 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002490 6.251368 23.406806 ( 0.0000, 0.0000, 0.0000) 38 O 3.197562 6.218475 22.716474 ( 0.0000, 0.0000, 0.0000) 39 O 1.250301 7.762307 21.416276 ( 0.0000, 0.0000, 0.0000) 40 O 5.144457 7.761718 21.414384 ( 0.0000, 0.0000, 0.0000) 41 O -0.000786 6.234363 25.962291 ( 0.0000, 0.0000, 0.0000) 42 O 4.426873 7.777341 24.600931 ( 0.0000, 0.0000, 0.0000) 43 O 1.964753 7.780443 24.598203 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000815 -0.003405 21.411642 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197608 1.535673 21.415236 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195233 0.027650 24.893968 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003030 1.502204 24.662156 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000407 3.096370 21.434888 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197288 4.675998 21.433656 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195544 3.158085 25.026028 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000382 6.225122 21.446169 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197492 7.777084 21.460396 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194877 6.214637 24.840333 ( 0.0000, 0.0000, 0.0000) 69 O 3.188103 6.241962 26.519261 ( 0.0000, 0.0000, 0.0000) 70 O 3.192418 3.125639 26.671047 ( 0.0000, 0.0000, 0.0000) 71 O 3.191207 -0.083352 26.570358 ( 0.0000, 0.0000, 0.0000) 72 O 1.976876 1.519809 24.672512 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001278 7.690815 24.861608 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001237 4.732420 24.868759 ( 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 14:31:50 -2.07 +inf -542.894697 3 1 iter: 2 14:32:54 -1.83 -2.30 -573.747905 3 1 iter: 3 14:33:57 -2.23 -1.36 -545.242277 3 1 iter: 4 14:35:01 -2.30 -1.97 -542.752558 3 1 iter: 5 14:36:04 -3.05 -2.51 -542.655742 3 1 iter: 6 14:37:07 -3.58 -2.80 -542.607442 2 1 iter: 7 14:38:10 -3.79 -3.21 -542.595226 3 1 iter: 8 14:39:13 -4.30 -3.00 -542.639275 3 1 iter: 9 14:40:16 -4.20 -2.90 -542.604255 2 1 iter: 10 14:41:19 -4.21 -3.24 -542.600319 2 1 iter: 11 14:42:22 -4.62 -3.34 -542.600086 3 1 iter: 12 14:43:25 -4.97 -3.25 -542.597365 3 1 iter: 13 14:44:28 -4.75 -3.48 -542.587702 3 1 iter: 14 14:45:31 -5.23 -3.33 -542.594735 3 1 iter: 15 14:46:35 -5.09 -3.61 -542.590936 2 1 iter: 16 14:47:38 -5.35 -3.91 -542.589980 2 1 iter: 17 14:48:41 -5.64 -3.82 -542.590481 2 1 iter: 18 14:49:44 -5.86 -4.08 -542.590981 2 1 iter: 19 14:50:47 -6.25 -3.93 -542.590091 2 1 iter: 20 14:51:50 -6.26 -4.03 -542.591363 2 1 iter: 21 14:52:53 -6.49 -4.32 -542.590934 2 1 iter: 22 14:53:56 -6.38 -4.38 -542.590124 2 1 iter: 23 14:54:59 -6.28 -4.07 -542.590955 2 1 iter: 24 14:56:03 -6.68 -4.56 -542.591344 2 1 iter: 25 14:57:06 -6.93 -4.55 -542.590967 2 1 iter: 26 14:58:09 -7.24 -4.63 -542.591300 2 1 iter: 27 14:59:17 -7.43 -4.81 -542.591497 2 1 Converged after 27 iterations. Dipole moment: (-58.376685, -48.494968, -0.558572) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.638971 Potential: -601.006945 External: +0.000000 XC: -400.926636 Entropy (-ST): -1.708104 Local: +25.557165 -------------------------- Free energy: -543.445549 Extrapolated: -542.591497 Dipole-layer corrected work functions: 5.686428, 7.381087 eV Fermi level: -6.53376 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63533 0.48942 0 338 -6.56814 0.39008 0 339 -6.52166 0.31320 0 340 -6.46949 0.22976 1 337 -6.57864 0.40691 1 338 -6.55764 0.37296 1 339 -6.52101 0.31212 1 340 -6.46879 0.22871 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 0.02670 -0.34207 1 O 0.00002 0.01512 0.44768 2 O -0.45817 -0.00614 -0.65762 3 O 0.45819 -0.00609 -0.65757 4 O -0.00212 0.02942 0.10837 5 O 0.00396 -0.10277 0.21371 6 O -0.01942 -0.00081 -0.05016 7 O 0.01916 -0.00139 -0.05034 8 O 0.00778 0.05768 -0.03469 9 O -0.00219 0.08940 -0.04189 10 O 0.03395 0.01093 0.00195 11 O -0.03394 0.01049 0.01509 12 O -0.00778 0.06655 0.00400 13 O 0.22966 -0.06168 0.08689 14 O 0.00003 -0.01856 -0.34285 15 O 0.00045 -0.00047 0.47510 16 O -0.45503 0.00625 -0.66002 17 O 0.45521 0.00623 -0.66001 18 O 0.00551 0.01570 0.25427 19 O 0.00326 0.07948 0.23855 20 O -0.02081 0.00463 -0.05345 21 O 0.02011 0.00493 -0.05442 22 O -0.00878 0.02423 -0.00315 23 O 0.00174 0.00561 0.03304 24 O 0.04178 -0.01257 -0.00154 25 O -0.04065 -0.01505 0.01099 26 O -0.00549 0.02612 0.01121 27 O 0.14399 0.01997 0.05992 28 O -0.12329 0.00967 0.07988 29 O 0.00005 -0.00653 -0.39936 30 O 0.00020 -0.00729 0.46147 31 O -0.45714 -0.00158 -0.67052 32 O 0.45714 -0.00160 -0.67053 33 O 0.00095 -0.04205 0.12055 34 O 0.00297 0.01699 0.52977 35 O 0.02673 -0.00399 -0.09464 36 O -0.02718 -0.00376 -0.09523 37 O -0.00124 -0.11816 -0.02977 38 O 0.00027 -0.01830 -0.03088 39 O -0.04263 -0.01667 0.02883 40 O 0.03725 -0.01443 0.03250 41 O 0.00201 -0.12305 0.03138 42 O 0.01982 0.05108 0.00782 43 O -0.02370 0.03044 -0.00208 44 O 0.00002 -0.00849 1.44387 45 O 0.00025 0.00252 1.40395 46 O -0.00000 0.00688 1.43614 47 Ru 0.00004 -0.00252 1.64273 48 Ru -0.00027 0.04413 -2.39015 49 Ru -0.00002 -0.11496 0.12677 50 Ru -0.00081 0.05595 -0.40583 51 Ru 0.00156 0.03033 0.00358 52 Ru -0.00071 -0.07025 0.08545 53 Ru -0.00415 0.01390 0.01183 54 Ru 0.00293 0.06313 0.06956 55 Ru 0.00010 -0.00149 1.64029 56 Ru -0.00053 -0.03899 -2.37859 57 Ru -0.00131 0.00173 0.12227 58 Ru -0.00020 0.04216 -0.28998 59 Ru -0.00189 -0.00789 -0.07215 60 Ru 0.00163 0.04524 0.06851 61 Ti 0.00276 -0.09709 0.24341 62 Ru 0.00002 0.00457 1.67254 63 Ru -0.00005 -0.00481 -2.40865 64 Ru -0.00028 0.07608 0.22912 65 Ru 0.00023 -0.10894 -0.34724 66 Ru 0.00009 -0.02468 0.01545 67 Ru -0.00070 0.00207 -0.05152 68 Ru 0.00280 0.02520 0.00124 69 O -0.02459 0.10959 0.03198 70 O -0.00579 0.06167 0.06398 71 O -0.00174 -0.10400 -0.01911 72 O -0.21710 -0.06504 0.09230 73 Ti -0.00217 -0.00965 -0.01832 74 Ti -0.00329 0.01372 -0.02066 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru OTi 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 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 3.197264 -0.014309 20.139820 ( 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 -0.005655 0.075199 23.303253 ( 0.0000, 0.0000, 0.0000) 9 O 3.198485 0.004078 22.706462 ( 0.0000, 0.0000, 0.0000) 10 O 1.242549 1.544200 21.359403 ( 0.0000, 0.0000, 0.0000) 11 O 5.152066 1.543725 21.355686 ( 0.0000, 0.0000, 0.0000) 12 O -0.002961 0.013685 25.821907 ( 0.0000, 0.0000, 0.0000) 13 O 4.414709 1.522792 24.684331 ( 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 3.196788 3.115564 20.149205 ( 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 -0.002399 3.000002 23.322540 ( 0.0000, 0.0000, 0.0000) 23 O 3.199245 3.096649 22.519834 ( 0.0000, 0.0000, 0.0000) 24 O 1.224483 4.673610 21.434241 ( 0.0000, 0.0000, 0.0000) 25 O 5.170135 4.674153 21.431460 ( 0.0000, 0.0000, 0.0000) 26 O -0.001423 3.047951 25.769616 ( 0.0000, 0.0000, 0.0000) 27 O 4.446251 4.704957 24.631922 ( 0.0000, 0.0000, 0.0000) 28 O 1.944408 4.704598 24.625423 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197217 6.220512 20.155194 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002381 6.254002 23.407160 ( 0.0000, 0.0000, 0.0000) 38 O 3.197500 6.217449 22.714896 ( 0.0000, 0.0000, 0.0000) 39 O 1.251178 7.761609 21.414331 ( 0.0000, 0.0000, 0.0000) 40 O 5.143257 7.761128 21.412628 ( 0.0000, 0.0000, 0.0000) 41 O -0.000379 6.232592 25.963221 ( 0.0000, 0.0000, 0.0000) 42 O 4.427120 7.780945 24.599712 ( 0.0000, 0.0000, 0.0000) 43 O 1.964730 7.783672 24.596712 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000900 -0.004590 21.411334 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197401 1.536261 21.413826 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195423 0.033700 24.898321 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002601 1.498301 24.665261 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000437 3.095361 21.436609 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197110 4.676198 21.433181 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195878 3.159710 25.049887 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000523 6.225776 21.446191 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197280 7.776961 21.460841 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195154 6.214619 24.844200 ( 0.0000, 0.0000, 0.0000) 69 O 3.188640 6.252882 26.522871 ( 0.0000, 0.0000, 0.0000) 70 O 3.192106 3.130140 26.689876 ( 0.0000, 0.0000, 0.0000) 71 O 3.190245 -0.099497 26.572789 ( 0.0000, 0.0000, 0.0000) 72 O 1.976152 1.523353 24.680159 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001012 7.688934 24.862299 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001078 4.732575 24.868671 ( 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 15:01:30 -2.28 +inf -543.151440 3 1 iter: 2 15:02:34 -1.59 -2.16 -601.837382 4 1 iter: 3 15:03:37 -2.17 -1.25 -552.061058 35 1 iter: 4 15:04:40 -2.03 -1.66 -542.936570 4 1 iter: 5 15:05:44 -2.78 -2.52 -542.763679 4 1 iter: 6 15:06:46 -3.31 -2.56 -542.665684 3 1 iter: 7 15:07:49 -3.21 -2.86 -542.633414 3 1 iter: 8 15:08:52 -4.03 -2.69 -542.611476 3 1 iter: 9 15:09:55 -4.37 -3.34 -542.614588 3 1 iter: 10 15:10:58 -4.46 -3.21 -542.601048 2 1 iter: 11 15:12:01 -4.63 -3.46 -542.602367 2 1 iter: 12 15:13:05 -4.91 -3.62 -542.603951 3 1 iter: 13 15:14:08 -5.09 -3.63 -542.600417 3 1 iter: 14 15:15:11 -5.24 -3.75 -542.601054 2 1 iter: 15 15:16:14 -5.16 -3.86 -542.601637 2 1 iter: 16 15:17:17 -5.35 -3.89 -542.598577 2 1 iter: 17 15:18:20 -5.74 -3.74 -542.599462 2 1 iter: 18 15:19:22 -6.07 -4.04 -542.600406 2 1 iter: 19 15:20:25 -6.43 -4.12 -542.599400 2 1 iter: 20 15:21:28 -6.08 -4.07 -542.599253 2 1 iter: 21 15:22:31 -6.26 -3.91 -542.600244 2 1 iter: 22 15:23:35 -6.40 -4.42 -542.600171 2 1 iter: 23 15:24:38 -6.41 -4.39 -542.600650 2 1 iter: 24 15:25:41 -6.61 -4.58 -542.601031 2 1 iter: 25 15:26:44 -7.06 -4.58 -542.600614 2 1 iter: 26 15:27:47 -7.20 -4.74 -542.600596 2 1 iter: 27 15:28:50 -7.43 -4.85 -542.600933 2 1 Converged after 27 iterations. Dipole moment: (-58.457037, -47.222419, -0.556248) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.567338 Potential: -600.954253 External: +0.000000 XC: -400.921563 Entropy (-ST): -1.706965 Local: +25.561028 -------------------------- Free energy: -543.454416 Extrapolated: -542.600933 Dipole-layer corrected work functions: 5.686440, 7.374050 eV Fermi level: -6.53024 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63108 0.48847 0 338 -6.56308 0.38758 0 339 -6.51871 0.31414 0 340 -6.46573 0.22938 1 337 -6.57441 0.40577 1 338 -6.55463 0.37377 1 339 -6.51738 0.31191 1 340 -6.46455 0.22762 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 0.02618 -0.34232 1 O 0.00006 0.01505 0.44798 2 O -0.45772 -0.00620 -0.65768 3 O 0.45778 -0.00615 -0.65762 4 O -0.00216 0.04467 0.12386 5 O 0.00331 -0.10982 0.21263 6 O -0.01906 -0.00189 -0.05172 7 O 0.01864 -0.00251 -0.05242 8 O 0.00623 0.06831 -0.02248 9 O -0.00114 0.10544 -0.00986 10 O 0.02625 0.01555 0.02002 11 O -0.02452 0.01860 0.03250 12 O -0.00420 0.07184 0.01366 13 O 0.17450 -0.07598 0.09839 14 O 0.00001 -0.01921 -0.34249 15 O 0.00051 -0.00030 0.47298 16 O -0.45477 0.00619 -0.65988 17 O 0.45494 0.00617 -0.65986 18 O 0.00578 0.01758 0.27025 19 O 0.00265 0.08397 0.24408 20 O -0.02018 0.00703 -0.05554 21 O 0.01946 0.00750 -0.05670 22 O -0.01204 0.02413 -0.01693 23 O 0.00002 -0.00748 0.05501 24 O 0.03577 -0.02164 -0.00448 25 O -0.03440 -0.02365 0.01110 26 O -0.00588 0.01681 0.03864 27 O 0.10300 0.00507 0.06671 28 O -0.08585 -0.00984 0.06649 29 O -0.00002 -0.00623 -0.40058 30 O 0.00011 -0.00721 0.46142 31 O -0.45696 -0.00154 -0.67068 32 O 0.45698 -0.00155 -0.67068 33 O 0.00033 -0.05308 0.11026 34 O 0.00232 0.01387 0.52814 35 O 0.02809 -0.00512 -0.09771 36 O -0.02858 -0.00504 -0.09848 37 O -0.00305 -0.14956 -0.01554 38 O 0.00084 -0.00835 0.01073 39 O -0.05200 -0.01337 0.04761 40 O 0.04711 -0.01171 0.04797 41 O 0.00013 -0.10958 0.03447 42 O 0.02881 0.03132 0.01558 43 O -0.03185 0.00861 0.00313 44 O 0.00002 -0.00938 1.44554 45 O 0.00025 0.00286 1.40499 46 O 0.00001 0.00750 1.43736 47 Ru 0.00001 -0.00233 1.64287 48 Ru -0.00037 0.04542 -2.39161 49 Ru -0.00015 -0.11920 0.12051 50 Ru -0.00049 0.06165 -0.40372 51 Ru 0.00185 0.04786 -0.00430 52 Ru 0.00053 -0.08752 0.07815 53 Ru -0.00338 -0.12311 -0.02633 54 Ru 0.00116 0.10009 0.04057 55 Ru 0.00008 -0.00187 1.64010 56 Ru -0.00056 -0.04023 -2.37917 57 Ru -0.00157 0.00126 0.10178 58 Ru 0.00008 0.03780 -0.28440 59 Ru -0.00210 -0.00314 -0.08677 60 Ru 0.00301 0.05640 0.06474 61 Ti -0.00107 -0.03181 0.06072 62 Ru -0.00000 0.00469 1.67290 63 Ru -0.00007 -0.00492 -2.40833 64 Ru 0.00002 0.07994 0.22934 65 Ru 0.00057 -0.10961 -0.34705 66 Ru 0.00014 -0.04088 -0.00565 67 Ru -0.00047 0.00852 -0.06755 68 Ru 0.00231 0.12969 -0.01716 69 O -0.00213 0.08373 0.03030 70 O 0.00191 0.09381 0.21678 71 O 0.00742 0.00144 -0.01653 72 O -0.17205 -0.08258 0.09381 73 Ti -0.00412 -0.01088 -0.02604 74 Ti -0.00237 0.00218 -0.03187 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru OTi 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 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 3.197062 -0.014983 20.141228 ( 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 -0.004664 0.077444 23.302211 ( 0.0000, 0.0000, 0.0000) 9 O 3.198020 0.006816 22.704199 ( 0.0000, 0.0000, 0.0000) 10 O 1.243185 1.543349 21.356636 ( 0.0000, 0.0000, 0.0000) 11 O 5.151278 1.542804 21.353512 ( 0.0000, 0.0000, 0.0000) 12 O -0.003742 0.012678 25.825208 ( 0.0000, 0.0000, 0.0000) 13 O 4.420094 1.524891 24.693699 ( 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 3.196711 3.116872 20.150587 ( 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 -0.001810 2.998856 23.323798 ( 0.0000, 0.0000, 0.0000) 23 O 3.199126 3.098019 22.516401 ( 0.0000, 0.0000, 0.0000) 24 O 1.224828 4.673576 21.435027 ( 0.0000, 0.0000, 0.0000) 25 O 5.169682 4.673934 21.432701 ( 0.0000, 0.0000, 0.0000) 26 O -0.002039 3.049336 25.767422 ( 0.0000, 0.0000, 0.0000) 27 O 4.447876 4.706326 24.641640 ( 0.0000, 0.0000, 0.0000) 28 O 1.943823 4.705812 24.635351 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197269 6.220232 20.157825 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002335 6.253656 23.407250 ( 0.0000, 0.0000, 0.0000) 38 O 3.197453 6.216164 22.713187 ( 0.0000, 0.0000, 0.0000) 39 O 1.251041 7.760532 21.413179 ( 0.0000, 0.0000, 0.0000) 40 O 5.142956 7.760208 21.411691 ( 0.0000, 0.0000, 0.0000) 41 O 0.000071 6.228360 25.964734 ( 0.0000, 0.0000, 0.0000) 42 O 4.427963 7.785747 24.598597 ( 0.0000, 0.0000, 0.0000) 43 O 1.963984 7.787556 24.594966 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000952 -0.004879 21.410977 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197187 1.536100 21.414807 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195557 0.039031 24.902408 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002109 1.496319 24.669562 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000512 3.094235 21.436713 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196981 4.676753 21.434825 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196206 3.161094 25.076309 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000675 6.225508 21.446352 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197036 7.776941 21.460180 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195510 6.215524 24.848205 ( 0.0000, 0.0000, 0.0000) 69 O 3.189470 6.266427 26.527127 ( 0.0000, 0.0000, 0.0000) 70 O 3.191860 3.137454 26.714820 ( 0.0000, 0.0000, 0.0000) 71 O 3.189328 -0.116496 26.574946 ( 0.0000, 0.0000, 0.0000) 72 O 1.971531 1.525372 24.690450 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000813 7.686480 24.862936 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000951 4.732760 24.867888 ( 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 15:31:04 -2.16 +inf -543.341822 3 1 iter: 2 15:32:08 -1.44 -2.11 -620.393574 34 1 iter: 3 15:33:11 -1.99 -1.19 -552.893367 37 1 iter: 4 15:34:14 -1.90 -1.64 -542.964059 4 1 iter: 5 15:35:18 -2.63 -2.48 -542.817541 4 1 iter: 6 15:36:21 -3.20 -2.50 -542.700394 3 1 iter: 7 15:37:24 -3.03 -2.79 -542.705596 3 1 iter: 8 15:38:27 -3.81 -2.52 -542.623200 3 1 iter: 9 15:39:30 -4.13 -3.29 -542.626831 3 1 iter: 10 15:40:33 -4.22 -3.17 -542.612881 3 1 iter: 11 15:41:36 -4.35 -3.38 -542.616454 2 1 iter: 12 15:42:39 -4.61 -3.40 -542.617876 3 1 iter: 13 15:43:42 -4.86 -3.44 -542.612740 3 1 iter: 14 15:44:46 -5.12 -3.59 -542.613827 2 1 iter: 15 15:45:49 -4.94 -3.66 -542.615761 2 1 iter: 16 15:46:52 -4.83 -3.53 -542.609171 2 1 iter: 17 15:47:55 -5.20 -3.67 -542.609711 2 1 iter: 18 15:48:59 -5.59 -3.87 -542.610840 2 1 iter: 19 15:50:02 -6.06 -3.94 -542.609846 2 1 iter: 20 15:51:05 -5.74 -3.92 -542.610275 2 1 iter: 21 15:52:08 -6.19 -3.91 -542.612009 2 1 iter: 22 15:53:11 -6.21 -4.22 -542.611029 2 1 iter: 23 15:54:14 -6.29 -4.31 -542.611056 2 1 iter: 24 15:55:17 -6.47 -4.42 -542.611791 2 1 iter: 25 15:56:20 -6.83 -4.54 -542.611564 2 1 iter: 26 15:57:23 -7.06 -4.63 -542.611592 2 1 iter: 27 15:58:27 -7.18 -4.71 -542.612165 2 1 iter: 28 15:59:30 -7.54 -4.35 -542.611615 2 1 Converged after 28 iterations. Dipole moment: (-58.518933, -46.386613, -0.555022) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +433.927980 Potential: -600.437043 External: +0.000000 XC: -400.812658 Entropy (-ST): -1.707616 Local: +25.563913 -------------------------- Free energy: -543.465423 Extrapolated: -542.611615 Dipole-layer corrected work functions: 5.686994, 7.370882 eV Fermi level: -6.52894 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.62932 0.48787 0 338 -6.55982 0.38440 0 339 -6.51836 0.31571 0 340 -6.46418 0.22903 1 337 -6.57194 0.40391 1 338 -6.55362 0.37425 1 339 -6.51570 0.31130 1 340 -6.46230 0.22620 Gap: 0.035 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 0.02523 -0.34227 1 O 0.00016 0.01425 0.45099 2 O -0.45777 -0.00621 -0.65840 3 O 0.45788 -0.00618 -0.65832 4 O -0.00104 0.04605 0.08810 5 O 0.00241 -0.11684 0.21199 6 O -0.02098 -0.00129 -0.04984 7 O 0.02045 -0.00179 -0.05105 8 O 0.00302 0.06494 0.00688 9 O 0.00016 0.09349 0.04252 10 O 0.00557 0.02137 0.03746 11 O -0.00674 0.02671 0.04569 12 O 0.00009 0.05708 -0.00127 13 O 0.01167 -0.04316 0.12516 14 O 0.00000 -0.01928 -0.34251 15 O 0.00052 -0.00017 0.47503 16 O -0.45507 0.00616 -0.66040 17 O 0.45524 0.00613 -0.66039 18 O 0.00736 0.00290 0.22308 19 O 0.00181 0.08804 0.24420 20 O -0.02127 0.00798 -0.05529 21 O 0.02060 0.00858 -0.05656 22 O -0.01222 0.02056 -0.03332 23 O -0.00053 -0.03432 0.11106 24 O 0.01226 -0.02775 -0.00662 25 O -0.01229 -0.02909 0.00764 26 O -0.00470 -0.00211 0.07508 27 O -0.00041 -0.02741 0.06667 28 O 0.00868 -0.02667 0.07191 29 O -0.00008 -0.00641 -0.40147 30 O 0.00003 -0.00675 0.46357 31 O -0.45718 -0.00157 -0.67133 32 O 0.45722 -0.00157 -0.67132 33 O -0.00059 -0.05177 0.04789 34 O 0.00141 0.00871 0.52735 35 O 0.02657 -0.00622 -0.09625 36 O -0.02710 -0.00639 -0.09720 37 O -0.00305 -0.14301 0.00933 38 O 0.00132 0.01394 0.08050 39 O -0.05487 -0.00322 0.05931 40 O 0.05313 -0.00185 0.05766 41 O -0.00146 -0.03935 0.01774 42 O 0.02735 -0.01541 0.01205 43 O -0.03138 -0.02609 -0.00076 44 O 0.00001 -0.01031 1.44239 45 O 0.00026 0.00339 1.40154 46 O 0.00002 0.00774 1.43375 47 Ru -0.00002 -0.00257 1.64242 48 Ru -0.00044 0.04610 -2.39521 49 Ru -0.00044 -0.11891 0.12686 50 Ru -0.00019 0.06400 -0.40558 51 Ru 0.00149 0.04974 -0.00663 52 Ru 0.00213 -0.05959 0.05590 53 Ru -0.00097 -0.23007 -0.05673 54 Ru -0.00328 0.10407 -0.00668 55 Ru 0.00005 -0.00190 1.63970 56 Ru -0.00056 -0.04070 -2.38213 57 Ru -0.00167 0.00307 0.11459 58 Ru 0.00039 0.03728 -0.28224 59 Ru -0.00152 0.00238 -0.07530 60 Ru 0.00400 0.03784 0.05228 61 Ti -0.00330 0.00609 -0.02507 62 Ru -0.00003 0.00495 1.67270 63 Ru -0.00011 -0.00511 -2.41079 64 Ru 0.00027 0.07932 0.24037 65 Ru 0.00088 -0.10989 -0.34782 66 Ru -0.00019 -0.04975 -0.03082 67 Ru -0.00040 0.01476 -0.05318 68 Ru 0.00086 0.20229 -0.02224 69 O -0.01195 0.08251 -0.01118 70 O -0.02276 0.08249 0.17593 71 O 0.01252 0.06667 -0.00967 72 O -0.02426 -0.04935 0.10995 73 Ti -0.00538 -0.01670 -0.00970 74 Ti 0.00038 -0.01235 -0.04274 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru OTi 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 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 3.196884 -0.014571 20.145046 ( 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 -0.003799 0.080753 23.301610 ( 0.0000, 0.0000, 0.0000) 9 O 3.197683 0.011082 22.703002 ( 0.0000, 0.0000, 0.0000) 10 O 1.244244 1.543337 21.355473 ( 0.0000, 0.0000, 0.0000) 11 O 5.150077 1.542833 21.353041 ( 0.0000, 0.0000, 0.0000) 12 O -0.004367 0.013502 25.826673 ( 0.0000, 0.0000, 0.0000) 13 O 4.425665 1.526113 24.703731 ( 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 3.196864 3.117995 20.156803 ( 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 -0.001724 2.999072 23.323762 ( 0.0000, 0.0000, 0.0000) 23 O 3.199090 3.098315 22.520583 ( 0.0000, 0.0000, 0.0000) 24 O 1.225958 4.672979 21.435290 ( 0.0000, 0.0000, 0.0000) 25 O 5.168504 4.673162 21.433665 ( 0.0000, 0.0000, 0.0000) 26 O -0.002612 3.051323 25.767740 ( 0.0000, 0.0000, 0.0000) 27 O 4.449079 4.705908 24.650572 ( 0.0000, 0.0000, 0.0000) 28 O 1.943539 4.705387 24.644716 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197313 6.218852 20.161926 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002367 6.249515 23.407545 ( 0.0000, 0.0000, 0.0000) 38 O 3.197455 6.215340 22.713172 ( 0.0000, 0.0000, 0.0000) 39 O 1.249521 7.759512 21.413688 ( 0.0000, 0.0000, 0.0000) 40 O 5.144138 7.759350 21.412384 ( 0.0000, 0.0000, 0.0000) 41 O 0.000382 6.223546 25.965992 ( 0.0000, 0.0000, 0.0000) 42 O 4.428970 7.789554 24.597998 ( 0.0000, 0.0000, 0.0000) 43 O 1.962767 7.790347 24.593492 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000940 -0.003942 21.410810 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197072 1.535946 21.418497 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195589 0.040015 24.904008 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001821 1.497982 24.672728 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000600 3.093506 21.434788 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196991 4.676863 21.438644 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196384 3.160651 25.094305 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000778 6.224009 21.446369 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196860 7.777093 21.458753 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195787 6.217927 24.850579 ( 0.0000, 0.0000, 0.0000) 69 O 3.189671 6.278135 26.529386 ( 0.0000, 0.0000, 0.0000) 70 O 3.191040 3.144868 26.733643 ( 0.0000, 0.0000, 0.0000) 71 O 3.188838 -0.127254 26.575731 ( 0.0000, 0.0000, 0.0000) 72 O 1.966264 1.526265 24.700430 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000805 7.684319 24.863786 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000874 4.732496 24.866337 ( 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 16:01:44 -2.39 +inf -542.676375 3 1 iter: 2 16:02:48 -2.33 -2.57 -551.629626 3 1 iter: 3 16:03:51 -2.56 -1.65 -542.749474 3 1 iter: 4 16:04:54 -3.18 -2.76 -542.650890 3 1 iter: 5 16:05:57 -3.85 -2.97 -542.634929 3 1 iter: 6 16:07:01 -4.19 -3.30 -542.626594 3 1 iter: 7 16:08:04 -4.61 -3.44 -542.624936 2 1 iter: 8 16:09:07 -4.80 -3.53 -542.624862 2 1 iter: 9 16:10:10 -4.88 -3.58 -542.621011 2 1 iter: 10 16:11:13 -5.22 -3.65 -542.625347 2 1 iter: 11 16:12:16 -5.19 -3.59 -542.622142 2 1 iter: 12 16:13:19 -5.27 -3.83 -542.621519 2 1 iter: 13 16:14:22 -5.40 -3.66 -542.620204 2 1 iter: 14 16:15:25 -5.84 -3.86 -542.621951 2 1 iter: 15 16:16:28 -6.19 -4.17 -542.621099 2 1 iter: 16 16:17:31 -6.50 -4.02 -542.621912 2 1 iter: 17 16:18:35 -6.55 -4.27 -542.622180 2 1 iter: 18 16:19:38 -6.57 -4.43 -542.621836 2 1 iter: 19 16:20:41 -6.79 -4.23 -542.622036 2 1 iter: 20 16:21:44 -6.74 -4.51 -542.622742 2 1 iter: 21 16:22:47 -7.01 -4.47 -542.622248 2 1 iter: 22 16:23:49 -6.99 -4.62 -542.622225 2 1 iter: 23 16:24:52 -7.10 -4.70 -542.622708 2 1 iter: 24 16:25:55 -7.35 -4.52 -542.622303 2 1 iter: 25 16:26:58 -7.49 -4.71 -542.622418 2 1 Converged after 25 iterations. Dipole moment: (-58.530067, -46.299608, -0.556950) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +433.129907 Potential: -599.800189 External: +0.000000 XC: -400.660606 Entropy (-ST): -1.708248 Local: +25.562594 -------------------------- Free energy: -543.476542 Extrapolated: -542.622418 Dipole-layer corrected work functions: 5.686600, 7.376339 eV Fermi level: -6.53147 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63303 0.48940 0 338 -6.56228 0.38429 0 339 -6.52079 0.31554 0 340 -6.46591 0.22782 1 337 -6.57419 0.40348 1 338 -6.55708 0.37578 1 339 -6.51835 0.31150 1 340 -6.46333 0.22397 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 0.02400 -0.34259 1 O 0.00026 0.01382 0.45672 2 O -0.45791 -0.00605 -0.65713 3 O 0.45802 -0.00603 -0.65704 4 O 0.00113 0.03965 0.01670 5 O 0.00163 -0.11908 0.21465 6 O -0.02443 0.00081 -0.04452 7 O 0.02391 0.00059 -0.04588 8 O 0.00071 0.05863 0.02822 9 O 0.00058 0.05906 0.08088 10 O -0.01056 0.02229 0.04175 11 O 0.00724 0.02618 0.04539 12 O 0.00251 0.03498 -0.01841 13 O -0.15646 -0.01184 0.12177 14 O 0.00000 -0.01903 -0.34367 15 O 0.00041 -0.00060 0.48196 16 O -0.45541 0.00585 -0.65918 17 O 0.45555 0.00582 -0.65919 18 O 0.00572 -0.02139 0.11111 19 O 0.00110 0.08866 0.23641 20 O -0.02406 0.00628 -0.05185 21 O 0.02352 0.00680 -0.05301 22 O -0.00890 0.01741 -0.04369 23 O -0.00259 -0.03612 0.10109 24 O -0.01311 -0.02549 -0.00477 25 O 0.01102 -0.02657 0.00401 26 O -0.00452 -0.02677 0.09798 27 O -0.08707 -0.02581 0.04909 28 O 0.08502 -0.02520 0.06834 29 O -0.00012 -0.00653 -0.40197 30 O -0.00001 -0.00650 0.46926 31 O -0.45729 -0.00146 -0.66992 32 O 0.45733 -0.00145 -0.66991 33 O -0.00189 -0.03376 -0.04089 34 O 0.00059 0.00331 0.52792 35 O 0.02197 -0.00634 -0.08958 36 O -0.02253 -0.00669 -0.09061 37 O -0.00129 -0.08308 0.02393 38 O 0.00161 0.03431 0.11429 39 O -0.04321 0.00867 0.05724 40 O 0.04615 0.00940 0.05667 41 O -0.00113 0.05138 0.00022 42 O 0.03044 -0.05487 -0.00806 43 O -0.03262 -0.04200 -0.01962 44 O -0.00000 -0.00971 1.44461 45 O 0.00027 0.00343 1.40436 46 O 0.00004 0.00688 1.43608 47 Ru -0.00002 -0.00242 1.64188 48 Ru -0.00045 0.04543 -2.38760 49 Ru -0.00084 -0.11365 0.15081 50 Ru -0.00004 0.06128 -0.40864 51 Ru 0.00070 0.03540 0.00136 52 Ru 0.00240 -0.00300 0.04781 53 Ru -0.00103 -0.21548 -0.05875 54 Ru -0.00802 0.07935 -0.01917 55 Ru 0.00001 -0.00197 1.63970 56 Ru -0.00051 -0.04035 -2.37402 57 Ru -0.00142 0.00676 0.16518 58 Ru 0.00058 0.04081 -0.28367 59 Ru -0.00072 0.00610 -0.04269 60 Ru 0.00352 -0.00261 0.05933 61 Ti -0.00040 -0.01384 -0.02893 62 Ru -0.00004 0.00492 1.67232 63 Ru -0.00013 -0.00459 -2.40225 64 Ru 0.00035 0.07326 0.26211 65 Ru 0.00102 -0.10909 -0.34662 66 Ru -0.00025 -0.03956 -0.04039 67 Ru -0.00040 0.01514 -0.01094 68 Ru -0.00175 0.14501 -0.03100 69 O -0.00327 0.09282 -0.01221 70 O 0.00507 0.03626 0.11136 71 O 0.00458 0.04101 0.00849 72 O 0.14002 -0.01129 0.11359 73 Ti -0.00448 -0.01873 0.01162 74 Ti 0.00278 -0.02709 -0.03670 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru OTi 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 3.196620 -0.014138 20.148901 ( 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 -0.002281 0.086310 23.301347 ( 0.0000, 0.0000, 0.0000) 9 O 3.197051 0.017532 22.702663 ( 0.0000, 0.0000, 0.0000) 10 O 1.245180 1.543138 21.353236 ( 0.0000, 0.0000, 0.0000) 11 O 5.148788 1.542685 21.351867 ( 0.0000, 0.0000, 0.0000) 12 O -0.005424 0.013306 25.829883 ( 0.0000, 0.0000, 0.0000) 13 O 4.428333 1.530340 24.722218 ( 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 3.197048 3.119234 20.163613 ( 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 -0.001311 2.998843 23.323667 ( 0.0000, 0.0000, 0.0000) 23 O 3.198910 3.098848 22.526466 ( 0.0000, 0.0000, 0.0000) 24 O 1.226592 4.671963 21.436026 ( 0.0000, 0.0000, 0.0000) 25 O 5.167678 4.671840 21.435464 ( 0.0000, 0.0000, 0.0000) 26 O -0.003664 3.053786 25.768706 ( 0.0000, 0.0000, 0.0000) 27 O 4.447220 4.704744 24.666612 ( 0.0000, 0.0000, 0.0000) 28 O 1.946761 4.704266 24.661887 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197337 6.217082 20.165573 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002364 6.244635 23.409020 ( 0.0000, 0.0000, 0.0000) 38 O 3.197458 6.214521 22.715067 ( 0.0000, 0.0000, 0.0000) 39 O 1.247415 7.758098 21.414319 ( 0.0000, 0.0000, 0.0000) 40 O 5.145741 7.758207 21.413337 ( 0.0000, 0.0000, 0.0000) 41 O 0.000973 6.218256 25.967959 ( 0.0000, 0.0000, 0.0000) 42 O 4.430915 7.794980 24.596321 ( 0.0000, 0.0000, 0.0000) 43 O 1.960665 7.794730 24.590337 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000967 -0.002869 21.410480 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196863 1.536459 21.422819 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195728 0.039453 24.907264 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001409 1.499520 24.677488 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000731 3.092199 21.432819 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196971 4.676768 21.444066 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196813 3.160592 25.128201 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000991 6.221809 21.445370 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196516 7.777503 21.457304 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196227 6.224307 24.855008 ( 0.0000, 0.0000, 0.0000) 69 O 3.190366 6.300663 26.533923 ( 0.0000, 0.0000, 0.0000) 70 O 3.190190 3.157126 26.769714 ( 0.0000, 0.0000, 0.0000) 71 O 3.187736 -0.148902 26.578254 ( 0.0000, 0.0000, 0.0000) 72 O 1.963992 1.530206 24.719349 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000727 7.680296 24.865625 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000601 4.731353 24.863681 ( 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 16:29:12 -1.90 +inf -543.367470 3 1 iter: 2 16:30:15 -1.40 -2.10 -621.135556 37 1 iter: 3 16:31:18 -1.92 -1.19 -552.595503 37 1 iter: 4 16:32:22 -1.88 -1.65 -542.941227 4 1 iter: 5 16:33:25 -2.62 -2.50 -542.792763 4 1 iter: 6 16:34:28 -3.15 -2.55 -542.703665 3 1 iter: 7 16:35:31 -3.06 -2.87 -542.715368 3 1 iter: 8 16:36:35 -3.81 -2.53 -542.651130 3 1 iter: 9 16:37:38 -3.94 -3.18 -542.655730 3 1 iter: 10 16:38:40 -3.91 -3.06 -542.636170 3 1 iter: 11 16:39:44 -4.14 -3.28 -542.643748 2 1 iter: 12 16:40:47 -4.50 -3.24 -542.644234 3 1 iter: 13 16:41:50 -4.73 -3.29 -542.635206 3 1 iter: 14 16:42:53 -4.95 -3.43 -542.637304 2 1 iter: 15 16:43:56 -4.65 -3.53 -542.637014 2 1 iter: 16 16:44:59 -4.53 -3.59 -542.630640 2 1 iter: 17 16:46:02 -5.09 -3.47 -542.631855 2 1 iter: 18 16:47:05 -5.35 -3.73 -542.633009 2 1 iter: 19 16:48:08 -5.85 -3.79 -542.632207 2 1 iter: 20 16:49:11 -5.37 -3.81 -542.633788 2 1 iter: 21 16:50:14 -5.71 -4.10 -542.634722 2 1 iter: 22 16:51:17 -6.02 -4.20 -542.633560 2 1 iter: 23 16:52:20 -5.92 -4.14 -542.634518 2 1 iter: 24 16:53:23 -6.16 -4.38 -542.635156 2 1 iter: 25 16:54:26 -6.49 -4.30 -542.634609 2 1 iter: 26 16:55:29 -7.00 -4.47 -542.634665 2 1 iter: 27 16:56:32 -7.13 -4.58 -542.634929 2 1 iter: 28 16:57:35 -7.10 -4.37 -542.634257 2 1 iter: 29 16:58:38 -7.00 -4.69 -542.634444 2 1 iter: 30 16:59:41 -7.05 -4.91 -542.634698 2 1 iter: 31 17:00:44 -7.24 -4.73 -542.634350 2 1 iter: 32 17:01:48 -7.42 -4.90 -542.634263 2 1 Converged after 32 iterations. Dipole moment: (-58.570115, -45.662947, -0.562598) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.410325 Potential: -598.413997 External: +0.000000 XC: -400.331667 Entropy (-ST): -1.707383 Local: +25.554767 -------------------------- Free energy: -543.487955 Extrapolated: -542.634263 Dipole-layer corrected work functions: 5.687371, 7.394245 eV Fermi level: -6.54081 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.64277 0.48993 0 338 -6.57095 0.38319 0 339 -6.52964 0.31474 0 340 -6.47405 0.22602 1 337 -6.58317 0.40290 1 338 -6.56844 0.37910 1 339 -6.52762 0.31138 1 340 -6.47077 0.22116 Gap: 0.039 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.02210 -0.34300 1 O 0.00041 0.01295 0.46297 2 O -0.45854 -0.00592 -0.65779 3 O 0.45868 -0.00591 -0.65770 4 O 0.00350 0.03746 -0.02714 5 O 0.00006 -0.12342 0.21465 6 O -0.02787 0.00314 -0.03757 7 O 0.02734 0.00338 -0.03932 8 O -0.00180 0.07761 0.03542 9 O 0.00196 0.03358 0.13165 10 O -0.01507 0.02625 0.04652 11 O 0.01050 0.02996 0.04818 12 O 0.00920 0.03417 -0.06134 13 O -0.21467 -0.02939 0.09170 14 O -0.00002 -0.01890 -0.34477 15 O 0.00027 -0.00125 0.49054 16 O -0.45628 0.00562 -0.65994 17 O 0.45637 0.00559 -0.65996 18 O 0.00213 -0.01633 0.00570 19 O -0.00018 0.09049 0.23256 20 O -0.02620 0.00389 -0.04836 21 O 0.02585 0.00423 -0.04949 22 O -0.00523 0.01447 -0.02982 23 O -0.00379 -0.05258 0.07644 24 O -0.02418 -0.02493 -0.00739 25 O 0.02138 -0.02478 -0.00579 26 O -0.00448 -0.05229 0.11685 27 O -0.11836 0.00641 0.07625 28 O 0.10815 -0.00736 0.06245 29 O -0.00021 -0.00676 -0.40319 30 O -0.00005 -0.00583 0.47554 31 O -0.45788 -0.00142 -0.67051 32 O 0.45794 -0.00141 -0.67049 33 O -0.00236 -0.00740 -0.09081 34 O -0.00105 -0.00542 0.52409 35 O 0.01796 -0.00600 -0.08237 36 O -0.01849 -0.00662 -0.08366 37 O -0.00230 -0.05134 0.03278 38 O 0.00166 0.04907 0.14180 39 O -0.02379 0.02297 0.05916 40 O 0.03216 0.02077 0.06111 41 O 0.00268 0.11642 -0.01152 42 O 0.03216 -0.07481 -0.05706 43 O -0.02375 -0.04990 -0.05070 44 O -0.00001 -0.00900 1.44181 45 O 0.00027 0.00350 1.40217 46 O 0.00006 0.00596 1.43353 47 Ru -0.00004 -0.00273 1.63966 48 Ru -0.00049 0.04498 -2.38889 49 Ru -0.00132 -0.10830 0.17101 50 Ru 0.00023 0.05961 -0.41379 51 Ru -0.00001 0.01402 0.02751 52 Ru 0.00243 0.05589 0.04494 53 Ru -0.00448 -0.13997 -0.00070 54 Ru -0.01294 0.03952 -0.00373 55 Ru -0.00004 -0.00181 1.63783 56 Ru -0.00043 -0.04010 -2.37526 57 Ru -0.00101 0.01174 0.21052 58 Ru 0.00095 0.04267 -0.28731 59 Ru 0.00004 0.01239 -0.01186 60 Ru 0.00241 -0.03573 0.05846 61 Ti -0.00337 -0.01727 0.12170 62 Ru -0.00007 0.00506 1.67056 63 Ru -0.00018 -0.00418 -2.40283 64 Ru 0.00045 0.06588 0.28006 65 Ru 0.00125 -0.10719 -0.34815 66 Ru 0.00021 -0.01533 -0.03179 67 Ru 0.00077 0.00757 0.04714 68 Ru -0.00542 -0.01205 -0.01885 69 O -0.00292 0.04095 -0.04989 70 O -0.00762 0.02271 -0.00553 71 O 0.00484 0.07469 -0.03604 72 O 0.19152 -0.01605 0.09680 73 Ti -0.00316 -0.00904 0.02818 74 Ti 0.00373 -0.02506 -0.02572 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru OTi O Ti O 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 3.196385 -0.013705 20.151759 ( 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 -0.000736 0.092401 23.301275 ( 0.0000, 0.0000, 0.0000) 9 O 3.196399 0.023820 22.703454 ( 0.0000, 0.0000, 0.0000) 10 O 1.245846 1.542936 21.350921 ( 0.0000, 0.0000, 0.0000) 11 O 5.147718 1.542543 21.350606 ( 0.0000, 0.0000, 0.0000) 12 O -0.006418 0.012831 25.832978 ( 0.0000, 0.0000, 0.0000) 13 O 4.429021 1.534613 24.741378 ( 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 3.120511 20.168716 ( 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 -0.000766 2.998295 23.323850 ( 0.0000, 0.0000, 0.0000) 23 O 3.198671 3.099094 22.530913 ( 0.0000, 0.0000, 0.0000) 24 O 1.226751 4.670875 21.436847 ( 0.0000, 0.0000, 0.0000) 25 O 5.167282 4.670449 21.437267 ( 0.0000, 0.0000, 0.0000) 26 O -0.004776 3.055595 25.770001 ( 0.0000, 0.0000, 0.0000) 27 O 4.444283 4.704152 24.684013 ( 0.0000, 0.0000, 0.0000) 28 O 1.951003 4.703518 24.679956 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197345 6.215677 20.167958 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002372 6.240397 23.410840 ( 0.0000, 0.0000, 0.0000) 38 O 3.197461 6.214014 22.717943 ( 0.0000, 0.0000, 0.0000) 39 O 1.245589 7.756912 21.414989 ( 0.0000, 0.0000, 0.0000) 40 O 5.147120 7.757255 21.414368 ( 0.0000, 0.0000, 0.0000) 41 O 0.001660 6.214240 25.969924 ( 0.0000, 0.0000, 0.0000) 42 O 4.433074 7.800068 24.593748 ( 0.0000, 0.0000, 0.0000) 43 O 1.958583 7.799004 24.586526 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001015 -0.002122 21.410446 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196644 1.537540 21.426543 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195848 0.038931 24.911601 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001061 1.500132 24.682585 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000855 3.090895 21.431439 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196925 4.676532 21.449160 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.197221 3.161102 25.166765 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001217 6.219942 21.444122 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196162 7.777894 21.456679 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196635 6.229927 24.859876 ( 0.0000, 0.0000, 0.0000) 69 O 3.191144 6.323943 26.538393 ( 0.0000, 0.0000, 0.0000) 70 O 3.189114 3.169793 26.807640 ( 0.0000, 0.0000, 0.0000) 71 O 3.186588 -0.171570 26.580607 ( 0.0000, 0.0000, 0.0000) 72 O 1.963593 1.534449 24.739326 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000612 7.676163 24.867663 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000273 4.730137 24.861027 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:04:01 -1.86 +inf -542.671189 3 1 iter: 2 17:05:05 -2.34 -2.64 -547.561714 4 1 iter: 3 17:06:08 -2.67 -1.79 -542.797155 3 1 iter: 4 17:07:11 -3.23 -2.50 -542.669407 3 1 iter: 5 17:08:14 -3.95 -2.96 -542.655840 3 1 iter: 6 17:09:17 -4.24 -3.25 -542.646107 2 1 iter: 7 17:10:20 -4.49 -3.31 -542.649030 3 1 iter: 8 17:11:23 -4.41 -3.38 -542.648474 2 1 iter: 9 17:12:26 -4.61 -3.35 -542.641748 2 1 iter: 10 17:13:29 -4.94 -3.42 -542.643463 3 1 iter: 11 17:14:32 -5.15 -3.54 -542.651489 3 1 iter: 12 17:15:35 -4.98 -3.38 -542.640048 3 1 iter: 13 17:16:38 -4.96 -3.65 -542.639978 1 1 iter: 14 17:17:41 -5.15 -3.49 -542.642059 2 1 iter: 15 17:18:44 -5.64 -4.00 -542.641522 2 1 iter: 16 17:19:47 -6.03 -3.84 -542.641749 2 1 iter: 17 17:20:50 -5.98 -3.97 -542.646119 3 1 iter: 18 17:21:53 -6.31 -3.90 -542.642878 2 1 iter: 19 17:22:56 -6.06 -4.25 -542.642270 2 1 iter: 20 17:23:59 -5.95 -4.01 -542.643799 2 1 iter: 21 17:25:02 -6.06 -4.33 -542.643648 2 1 iter: 22 17:26:05 -6.26 -4.47 -542.643299 2 1 iter: 23 17:27:08 -6.58 -4.58 -542.643602 2 1 iter: 24 17:28:11 -6.76 -4.61 -542.643294 2 1 iter: 25 17:29:14 -7.32 -4.67 -542.642980 2 1 iter: 26 17:30:17 -7.56 -4.60 -542.643430 2 1 Converged after 26 iterations. Dipole moment: (-58.622680, -45.152381, -0.566954) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.813413 Potential: -597.111838 External: +0.000000 XC: -400.042487 Entropy (-ST): -1.704160 Local: +25.549562 -------------------------- Free energy: -543.495509 Extrapolated: -542.643430 Dipole-layer corrected work functions: 5.686499, 7.406590 eV Fermi level: -6.54654 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.64904 0.49062 0 338 -6.57610 0.38224 0 339 -6.53465 0.31353 0 340 -6.47987 0.22615 1 337 -6.58915 0.40329 1 338 -6.57612 0.38226 1 339 -6.53366 0.31189 1 340 -6.47458 0.21832 Gap: 0.041 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.02025 -0.34108 1 O 0.00054 0.01221 0.46754 2 O -0.45814 -0.00589 -0.65645 3 O 0.45831 -0.00589 -0.65635 4 O 0.00706 0.04211 -0.05824 5 O -0.00145 -0.12913 0.21727 6 O -0.03035 0.00504 -0.03169 7 O 0.02976 0.00563 -0.03382 8 O -0.00619 0.09140 0.04853 9 O 0.00233 -0.01542 0.15991 10 O -0.01436 0.03196 0.05282 11 O 0.00928 0.03419 0.05216 12 O 0.01941 0.03473 -0.09371 13 O -0.23723 -0.05991 0.05865 14 O -0.00002 -0.01900 -0.34311 15 O 0.00017 -0.00182 0.49735 16 O -0.45613 0.00559 -0.65868 17 O 0.45617 0.00556 -0.65871 18 O 0.00051 -0.01223 -0.07558 19 O -0.00150 0.09261 0.22778 20 O -0.02755 0.00202 -0.04538 21 O 0.02734 0.00222 -0.04653 22 O -0.00292 0.00801 -0.01256 23 O -0.00531 -0.06898 0.04495 24 O -0.03103 -0.02326 -0.01259 25 O 0.02974 -0.02147 -0.02071 26 O -0.00074 -0.07179 0.13203 27 O -0.12182 0.03640 0.09671 28 O 0.09983 0.01967 0.09402 29 O -0.00027 -0.00679 -0.40222 30 O -0.00008 -0.00510 0.48042 31 O -0.45746 -0.00149 -0.66916 32 O 0.45753 -0.00148 -0.66914 33 O -0.00246 0.00815 -0.11395 34 O -0.00253 -0.01240 0.52012 35 O 0.01510 -0.00543 -0.07621 36 O -0.01563 -0.00626 -0.07769 37 O -0.00457 -0.04838 0.04267 38 O 0.00131 0.06339 0.15312 39 O -0.00095 0.03654 0.05834 40 O 0.01312 0.03077 0.06216 41 O 0.00174 0.16572 -0.02504 42 O 0.02989 -0.08059 -0.09551 43 O -0.00349 -0.05492 -0.05395 44 O -0.00002 -0.00857 1.44278 45 O 0.00026 0.00367 1.40353 46 O 0.00008 0.00522 1.43479 47 Ru -0.00007 -0.00326 1.63991 48 Ru -0.00054 0.04455 -2.38159 49 Ru -0.00174 -0.10482 0.19262 50 Ru 0.00059 0.05922 -0.41513 51 Ru -0.00040 0.00196 0.05127 52 Ru 0.00186 0.08663 0.05081 53 Ru -0.00815 -0.07326 0.03516 54 Ru -0.01592 0.01056 0.01917 55 Ru -0.00010 -0.00145 1.63831 56 Ru -0.00037 -0.03980 -2.36861 57 Ru -0.00078 0.01712 0.24961 58 Ru 0.00136 0.04312 -0.28736 59 Ru 0.00074 0.01575 0.01461 60 Ru 0.00107 -0.04651 0.06176 61 Ti -0.00578 0.04252 0.02491 62 Ru -0.00010 0.00518 1.67137 63 Ru -0.00023 -0.00397 -2.39534 64 Ru 0.00045 0.05969 0.29861 65 Ru 0.00154 -0.10490 -0.34676 66 Ru 0.00077 0.00352 -0.01825 67 Ru 0.00214 0.00607 0.09909 68 Ru -0.00685 -0.12531 -0.00811 69 O 0.01217 0.04581 -0.06905 70 O 0.00227 0.03189 -0.07704 71 O 0.04120 0.15739 -0.07019 72 O 0.23068 -0.02825 0.06365 73 Ti -0.00164 0.01227 0.03220 74 Ti 0.00412 -0.01862 -0.01524 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru OTi O Ti O 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 3.196464 -0.012060 20.153401 ( 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 -0.000586 0.096058 23.302130 ( 0.0000, 0.0000, 0.0000) 9 O 3.196386 0.026186 22.706697 ( 0.0000, 0.0000, 0.0000) 10 O 1.246215 1.544023 21.352402 ( 0.0000, 0.0000, 0.0000) 11 O 5.147209 1.543735 21.352406 ( 0.0000, 0.0000, 0.0000) 12 O -0.006233 0.014851 25.830869 ( 0.0000, 0.0000, 0.0000) 13 O 4.426434 1.533584 24.746647 ( 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 3.197357 3.120441 20.172678 ( 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 -0.001086 2.999393 23.322794 ( 0.0000, 0.0000, 0.0000) 23 O 3.198590 3.097466 22.537617 ( 0.0000, 0.0000, 0.0000) 24 O 1.227013 4.669874 21.436457 ( 0.0000, 0.0000, 0.0000) 25 O 5.166997 4.669415 21.437150 ( 0.0000, 0.0000, 0.0000) 26 O -0.005006 3.055330 25.774126 ( 0.0000, 0.0000, 0.0000) 27 O 4.442163 4.703587 24.688520 ( 0.0000, 0.0000, 0.0000) 28 O 1.953034 4.702578 24.684747 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197303 6.214661 20.168028 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002497 6.235893 23.411859 ( 0.0000, 0.0000, 0.0000) 38 O 3.197518 6.215155 22.721840 ( 0.0000, 0.0000, 0.0000) 39 O 1.244130 7.757243 21.417302 ( 0.0000, 0.0000, 0.0000) 40 O 5.148742 7.757548 21.416817 ( 0.0000, 0.0000, 0.0000) 41 O 0.001743 6.215226 25.969927 ( 0.0000, 0.0000, 0.0000) 42 O 4.434220 7.799316 24.592055 ( 0.0000, 0.0000, 0.0000) 43 O 1.957665 7.798405 24.585042 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000981 -0.001005 21.411451 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196692 1.538834 21.430365 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195632 0.034994 24.911306 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001382 1.503168 24.683540 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000884 3.091135 21.429724 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197033 4.675622 21.453012 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.197134 3.159849 25.169665 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001211 6.218761 21.443589 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196173 7.778171 21.457466 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196549 6.229747 24.859332 ( 0.0000, 0.0000, 0.0000) 69 O 3.191120 6.328262 26.537300 ( 0.0000, 0.0000, 0.0000) 70 O 3.188906 3.172946 26.810298 ( 0.0000, 0.0000, 0.0000) 71 O 3.187230 -0.169832 26.579064 ( 0.0000, 0.0000, 0.0000) 72 O 1.965934 1.533774 24.744284 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000750 7.675795 24.868581 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000197 4.729309 24.859730 ( 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 17:32:30 -2.93 +inf -542.746018 3 1 iter: 2 17:33:34 -2.44 -2.56 -550.908539 4 1 iter: 3 17:34:37 -2.63 -1.66 -542.671917 3 1 iter: 4 17:35:40 -3.50 -2.84 -542.691749 3 1 iter: 5 17:36:44 -4.00 -3.02 -542.653151 3 1 iter: 6 17:37:47 -4.42 -3.58 -542.651297 2 1 iter: 7 17:38:50 -4.90 -3.60 -542.651292 2 1 iter: 8 17:39:53 -5.09 -3.68 -542.655104 2 1 iter: 9 17:40:56 -5.35 -3.59 -542.652324 2 1 iter: 10 17:41:59 -5.62 -3.84 -542.650175 3 1 iter: 11 17:43:02 -5.95 -3.85 -542.651842 2 1 iter: 12 17:44:05 -5.92 -4.01 -542.653288 2 1 iter: 13 17:45:08 -5.92 -3.82 -542.651580 2 1 iter: 14 17:46:11 -6.35 -4.31 -542.651937 2 1 iter: 15 17:47:14 -6.74 -4.22 -542.651977 2 1 iter: 16 17:48:17 -6.88 -4.29 -542.650818 2 1 iter: 17 17:49:19 -7.00 -4.35 -542.651262 2 1 iter: 18 17:50:22 -7.36 -4.56 -542.651706 2 1 iter: 19 17:51:25 -7.42 -4.44 -542.651350 2 1 Converged after 19 iterations. Dipole moment: (-58.594405, -45.676511, -0.567009) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.522266 Potential: -596.854011 External: +0.000000 XC: -400.007164 Entropy (-ST): -1.702813 Local: +25.538965 -------------------------- Free energy: -543.502756 Extrapolated: -542.651350 Dipole-layer corrected work functions: 5.686924, 7.407179 eV Fermi level: -6.54705 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.64970 0.49082 0 338 -6.57745 0.38361 0 339 -6.53467 0.31273 0 340 -6.48032 0.22607 1 337 -6.58995 0.40376 1 338 -6.57753 0.38373 1 339 -6.53440 0.31228 1 340 -6.47411 0.21689 Gap: 0.043 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.01988 -0.34223 1 O 0.00050 0.01247 0.46874 2 O -0.45948 -0.00583 -0.65586 3 O 0.45963 -0.00584 -0.65577 4 O 0.00780 0.03133 -0.05443 5 O -0.00193 -0.12604 0.22835 6 O -0.03123 0.00702 -0.03045 7 O 0.03077 0.00778 -0.03234 8 O -0.00686 0.08158 0.04676 9 O 0.00128 -0.04367 0.11857 10 O -0.00776 0.02472 0.04522 11 O 0.00608 0.02466 0.04332 12 O 0.01357 0.01349 -0.06844 13 O -0.15131 -0.07801 0.03002 14 O -0.00001 -0.01906 -0.34372 15 O 0.00007 -0.00258 0.50062 16 O -0.45745 0.00550 -0.65844 17 O 0.45749 0.00547 -0.65848 18 O -0.00179 -0.00623 -0.10655 19 O -0.00178 0.08969 0.21750 20 O -0.02824 -0.00120 -0.04538 21 O 0.02812 -0.00128 -0.04648 22 O -0.00171 0.01611 0.01770 23 O -0.00714 -0.05395 0.00749 24 O -0.02122 -0.01189 -0.00345 25 O 0.02164 -0.00886 -0.01554 26 O 0.00268 -0.05533 0.09538 27 O -0.06498 0.04648 0.07231 28 O 0.04156 0.03188 0.07588 29 O -0.00026 -0.00657 -0.40253 30 O -0.00002 -0.00466 0.48285 31 O -0.45858 -0.00149 -0.66864 32 O 0.45865 -0.00148 -0.66862 33 O -0.00149 0.02309 -0.08084 34 O -0.00283 -0.01183 0.51930 35 O 0.01329 -0.00365 -0.07412 36 O -0.01374 -0.00435 -0.07562 37 O -0.00457 -0.04767 0.04606 38 O -0.00002 0.04330 0.11179 39 O 0.02387 0.03027 0.04298 40 O -0.01428 0.02642 0.04660 41 O 0.00255 0.13796 -0.02962 42 O 0.01916 -0.07245 -0.09193 43 O 0.00378 -0.04497 -0.04300 44 O -0.00003 -0.00738 1.43746 45 O 0.00023 0.00321 1.39924 46 O 0.00006 0.00429 1.43029 47 Ru -0.00005 -0.00345 1.64134 48 Ru -0.00047 0.04357 -2.38355 49 Ru -0.00162 -0.10028 0.21178 50 Ru 0.00052 0.05517 -0.41764 51 Ru -0.00100 -0.00114 0.05311 52 Ru -0.00017 0.06364 0.03698 53 Ru -0.00450 -0.00169 -0.01419 54 Ru -0.01083 -0.00681 0.02537 55 Ru -0.00010 -0.00117 1.63982 56 Ru -0.00031 -0.03929 -2.37168 57 Ru -0.00053 0.01989 0.28241 58 Ru 0.00123 0.04554 -0.29351 59 Ru 0.00148 0.01195 0.03294 60 Ru -0.00099 -0.02635 0.04640 61 Ti -0.00338 0.04477 0.01329 62 Ru -0.00009 0.00514 1.67280 63 Ru -0.00021 -0.00344 -2.39826 64 Ru 0.00027 0.05378 0.30651 65 Ru 0.00133 -0.10313 -0.34650 66 Ru 0.00166 0.02028 0.00140 67 Ru 0.00371 0.00529 0.10985 68 Ru -0.00370 -0.15462 -0.00856 69 O 0.00436 0.06781 -0.05083 70 O -0.00224 0.00218 -0.05364 71 O 0.03641 0.11530 0.01959 72 O 0.14121 -0.04627 0.03794 73 Ti 0.00053 0.01830 0.00702 74 Ti 0.00149 -0.00633 0.01022 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru OTi O Ti O 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 3.196801 -0.008734 20.154682 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000798 0.102550 23.304413 ( 0.0000, 0.0000, 0.0000) 9 O 3.196503 0.028002 22.713744 ( 0.0000, 0.0000, 0.0000) 10 O 1.246537 1.546282 21.356235 ( 0.0000, 0.0000, 0.0000) 11 O 5.146754 1.546143 21.356517 ( 0.0000, 0.0000, 0.0000) 12 O -0.005575 0.018490 25.826142 ( 0.0000, 0.0000, 0.0000) 13 O 4.420313 1.528615 24.752187 ( 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 3.197602 3.119969 20.176886 ( 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 -0.001784 3.001696 23.321734 ( 0.0000, 0.0000, 0.0000) 23 O 3.198314 3.093772 22.546014 ( 0.0000, 0.0000, 0.0000) 24 O 1.227046 4.668251 21.435777 ( 0.0000, 0.0000, 0.0000) 25 O 5.166995 4.667866 21.436489 ( 0.0000, 0.0000, 0.0000) 26 O -0.005078 3.053300 25.782169 ( 0.0000, 0.0000, 0.0000) 27 O 4.439218 4.704190 24.693588 ( 0.0000, 0.0000, 0.0000) 28 O 1.955150 4.702328 24.690364 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197209 6.213677 20.166516 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002796 6.227971 23.414037 ( 0.0000, 0.0000, 0.0000) 38 O 3.197593 6.217775 22.729646 ( 0.0000, 0.0000, 0.0000) 39 O 1.242704 7.758531 21.421864 ( 0.0000, 0.0000, 0.0000) 40 O 5.150652 7.758698 21.421579 ( 0.0000, 0.0000, 0.0000) 41 O 0.001800 6.219948 25.969044 ( 0.0000, 0.0000, 0.0000) 42 O 4.436135 7.795442 24.588139 ( 0.0000, 0.0000, 0.0000) 43 O 1.956493 7.795548 24.582701 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000943 0.000859 21.414059 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196792 1.540876 21.436280 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195236 0.028284 24.908617 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002126 1.507872 24.684736 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000876 3.091948 21.427811 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197181 4.674535 21.458927 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196888 3.158783 25.167830 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001113 6.217666 21.443017 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196353 7.778768 21.460834 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196316 6.226421 24.857278 ( 0.0000, 0.0000, 0.0000) 69 O 3.190756 6.332983 26.534032 ( 0.0000, 0.0000, 0.0000) 70 O 3.188620 3.175294 26.808091 ( 0.0000, 0.0000, 0.0000) 71 O 3.189118 -0.161101 26.578182 ( 0.0000, 0.0000, 0.0000) 72 O 1.971226 1.529987 24.749433 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000976 7.676292 24.869172 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000149 4.728308 24.858552 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:53:39 -2.49 +inf -542.786619 3 1 iter: 2 17:54:42 -2.57 -2.72 -546.954618 4 1 iter: 3 17:55:45 -2.85 -1.75 -542.782653 3 1 iter: 4 17:56:48 -3.50 -2.60 -542.685237 3 1 iter: 5 17:57:51 -4.26 -3.00 -542.679209 3 1 iter: 6 17:58:55 -4.55 -3.27 -542.660917 3 1 iter: 7 17:59:58 -4.66 -3.38 -542.658521 2 1 iter: 8 18:01:01 -5.02 -3.40 -542.663525 3 1 iter: 9 18:02:05 -4.95 -3.61 -542.672303 2 1 iter: 10 18:03:08 -5.44 -3.28 -542.662105 2 1 iter: 11 18:04:11 -5.59 -3.57 -542.659586 3 1 iter: 12 18:05:14 -5.43 -3.63 -542.665297 3 1 iter: 13 18:06:17 -5.33 -3.66 -542.666442 2 1 iter: 14 18:07:20 -5.52 -3.57 -542.662667 2 1 iter: 15 18:08:24 -6.08 -4.04 -542.662751 2 1 iter: 16 18:09:27 -6.38 -4.04 -542.661721 2 1 iter: 17 18:10:30 -6.76 -4.32 -542.661338 2 1 iter: 18 18:11:33 -7.08 -4.33 -542.661925 2 1 iter: 19 18:12:36 -7.15 -4.41 -542.662066 2 1 iter: 20 18:13:40 -6.90 -4.33 -542.661037 2 1 iter: 21 18:14:43 -6.92 -4.25 -542.661544 2 1 iter: 22 18:15:47 -7.15 -4.57 -542.661590 2 1 iter: 23 18:16:50 -7.44 -4.62 -542.661308 2 1 Converged after 23 iterations. Dipole moment: (-58.532966, -46.750005, -0.567513) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.357757 Potential: -596.698690 External: +0.000000 XC: -399.994821 Entropy (-ST): -1.700581 Local: +25.524738 -------------------------- Free energy: -543.511598 Extrapolated: -542.661308 Dipole-layer corrected work functions: 5.687276, 7.409061 eV Fermi level: -6.54817 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.65094 0.49098 0 338 -6.57989 0.38576 0 339 -6.53571 0.31259 0 340 -6.48156 0.22625 1 337 -6.59150 0.40444 1 338 -6.57948 0.38510 1 339 -6.53605 0.31316 1 340 -6.47426 0.21547 Gap: 0.043 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.02009 -0.34078 1 O 0.00032 0.01258 0.47374 2 O -0.45875 -0.00589 -0.65645 3 O 0.45883 -0.00590 -0.65638 4 O 0.00657 0.01046 -0.01931 5 O -0.00210 -0.12126 0.24833 6 O -0.03137 0.00868 -0.03166 7 O 0.03109 0.00937 -0.03289 8 O -0.00823 0.05986 0.00411 9 O -0.00167 -0.05555 0.05591 10 O 0.00694 0.02116 0.03652 11 O -0.00366 0.02074 0.03303 12 O 0.00211 -0.00936 -0.01673 13 O -0.03345 -0.05570 0.01304 14 O 0.00000 -0.01755 -0.34358 15 O -0.00004 -0.00358 0.51158 16 O -0.45666 0.00566 -0.65950 17 O 0.45670 0.00566 -0.65954 18 O -0.00251 0.00225 -0.08697 19 O -0.00175 0.08480 0.21679 20 O -0.02860 -0.00419 -0.04577 21 O 0.02851 -0.00450 -0.04671 22 O -0.00129 0.03989 0.07910 23 O -0.00745 -0.00081 0.01280 24 O -0.00274 0.00092 0.00193 25 O 0.00378 0.00490 -0.01053 26 O 0.00197 -0.02221 0.02535 27 O 0.01511 0.02334 0.05527 28 O -0.03388 0.01968 0.05128 29 O -0.00017 -0.00752 -0.40175 30 O 0.00011 -0.00322 0.48811 31 O -0.45743 -0.00165 -0.66936 32 O 0.45748 -0.00165 -0.66935 33 O 0.00003 0.03626 -0.00916 34 O -0.00237 -0.00559 0.52630 35 O 0.01298 -0.00082 -0.07307 36 O -0.01333 -0.00125 -0.07427 37 O -0.00097 -0.08842 0.04960 38 O -0.00191 0.00666 0.05741 39 O 0.03902 0.01306 0.02319 40 O -0.03387 0.01149 0.02384 41 O 0.00318 0.06909 -0.02948 42 O -0.01097 -0.03697 -0.05319 43 O 0.01144 -0.01843 -0.01892 44 O -0.00003 -0.00603 1.43790 45 O 0.00019 0.00265 1.40112 46 O 0.00003 0.00301 1.43176 47 Ru -0.00004 -0.00384 1.63956 48 Ru -0.00031 0.04176 -2.38194 49 Ru -0.00095 -0.09242 0.23527 50 Ru 0.00037 0.04494 -0.41691 51 Ru -0.00018 -0.00908 0.04998 52 Ru -0.00102 0.00481 -0.00458 53 Ru 0.00210 0.07104 0.05206 54 Ru -0.00178 -0.05041 0.05383 55 Ru -0.00009 -0.00038 1.63854 56 Ru -0.00025 -0.03793 -2.37296 57 Ru 0.00004 0.02335 0.31056 58 Ru 0.00089 0.04960 -0.29680 59 Ru 0.00042 0.00874 0.03956 60 Ru -0.00219 0.00361 -0.03386 61 Ti -0.00153 0.01445 0.03592 62 Ru -0.00006 0.00492 1.67128 63 Ru -0.00015 -0.00302 -2.39926 64 Ru -0.00037 0.04369 0.32216 65 Ru 0.00100 -0.09751 -0.34189 66 Ru 0.00178 0.03789 0.02263 67 Ru 0.00450 0.00533 0.08327 68 Ru 0.00390 -0.11217 -0.01022 69 O -0.00635 0.09103 0.00047 70 O -0.00233 -0.00928 -0.02063 71 O 0.02451 0.04883 0.02615 72 O 0.00536 -0.03964 0.01255 73 Ti 0.00219 0.02229 -0.02217 74 Ti -0.00284 0.03668 0.04121 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru OTi O Ti O 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 3.197080 -0.006035 20.156142 ( 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 -0.000469 0.110891 23.306027 ( 0.0000, 0.0000, 0.0000) 9 O 3.196256 0.030566 22.720182 ( 0.0000, 0.0000, 0.0000) 10 O 1.247123 1.548178 21.358598 ( 0.0000, 0.0000, 0.0000) 11 O 5.145967 1.548155 21.359433 ( 0.0000, 0.0000, 0.0000) 12 O -0.005475 0.020510 25.824028 ( 0.0000, 0.0000, 0.0000) 13 O 4.415478 1.525733 24.764514 ( 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 3.197758 3.120234 20.179850 ( 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 -0.002022 3.003719 23.322919 ( 0.0000, 0.0000, 0.0000) 23 O 3.197846 3.091316 22.552950 ( 0.0000, 0.0000, 0.0000) 24 O 1.226944 4.666693 21.435721 ( 0.0000, 0.0000, 0.0000) 25 O 5.167035 4.666317 21.436566 ( 0.0000, 0.0000, 0.0000) 26 O -0.005556 3.051992 25.788698 ( 0.0000, 0.0000, 0.0000) 27 O 4.436305 4.705101 24.705905 ( 0.0000, 0.0000, 0.0000) 28 O 1.957648 4.702540 24.703372 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197147 6.213204 20.166104 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003026 6.218948 23.417386 ( 0.0000, 0.0000, 0.0000) 38 O 3.197600 6.219555 22.737518 ( 0.0000, 0.0000, 0.0000) 39 O 1.241878 7.759232 21.425715 ( 0.0000, 0.0000, 0.0000) 40 O 5.151725 7.759356 21.425731 ( 0.0000, 0.0000, 0.0000) 41 O 0.002195 6.223153 25.968675 ( 0.0000, 0.0000, 0.0000) 42 O 4.438148 7.794184 24.583130 ( 0.0000, 0.0000, 0.0000) 43 O 1.955124 7.795009 24.579106 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000945 0.002207 21.416911 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196740 1.542665 21.441544 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195061 0.024955 24.910064 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002520 1.509936 24.689066 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000915 3.092106 21.426898 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197207 4.673962 21.464165 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196855 3.159189 25.183824 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001110 6.217005 21.442520 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196415 7.779496 21.464730 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196424 6.224409 24.857848 ( 0.0000, 0.0000, 0.0000) 69 O 3.190798 6.348543 26.533924 ( 0.0000, 0.0000, 0.0000) 70 O 3.188009 3.182310 26.823307 ( 0.0000, 0.0000, 0.0000) 71 O 3.190623 -0.163856 26.579104 ( 0.0000, 0.0000, 0.0000) 72 O 1.975130 1.528334 24.761881 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001022 7.675363 24.869902 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000028 4.727977 24.857502 ( 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 18:19:04 -2.32 +inf -542.787228 3 1 iter: 2 18:20:08 -2.54 -2.72 -547.373242 4 1 iter: 3 18:21:11 -2.86 -1.73 -542.722568 3 1 iter: 4 18:22:14 -3.44 -2.70 -542.683221 3 1 iter: 5 18:23:18 -4.12 -2.93 -542.674623 3 1 iter: 6 18:24:21 -4.45 -3.37 -542.665332 3 1 iter: 7 18:25:25 -4.46 -3.45 -542.663554 2 1 iter: 8 18:26:28 -4.69 -3.51 -542.676171 3 1 iter: 9 18:27:31 -5.05 -3.29 -542.663767 3 1 iter: 10 18:28:35 -5.20 -3.61 -542.669718 3 1 iter: 11 18:29:38 -5.39 -3.58 -542.665907 3 1 iter: 12 18:30:41 -5.31 -3.70 -542.665134 2 1 iter: 13 18:31:44 -5.52 -3.95 -542.665480 2 1 iter: 14 18:32:47 -6.04 -4.18 -542.665223 2 1 iter: 15 18:33:50 -6.38 -4.10 -542.665419 2 1 iter: 16 18:34:54 -6.38 -4.26 -542.667111 2 1 iter: 17 18:35:57 -6.80 -4.10 -542.665175 2 1 iter: 18 18:37:00 -6.89 -4.29 -542.665642 2 1 iter: 19 18:38:04 -6.63 -4.27 -542.666197 2 1 iter: 20 18:39:07 -6.73 -4.39 -542.665598 1 1 iter: 21 18:40:10 -6.85 -4.52 -542.666230 2 1 iter: 22 18:41:14 -7.31 -4.48 -542.666026 2 1 iter: 23 18:42:17 -7.34 -4.78 -542.665762 2 1 iter: 24 18:43:20 -7.80 -4.86 -542.665994 2 1 Converged after 24 iterations. Dipole moment: (-58.513205, -47.302059, -0.568428) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +428.549701 Potential: -596.011801 External: +0.000000 XC: -399.868962 Entropy (-ST): -1.695645 Local: +25.512890 -------------------------- Free energy: -543.513816 Extrapolated: -542.665994 Dipole-layer corrected work functions: 5.687074, 7.411636 eV Fermi level: -6.54935 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.65229 0.49119 0 338 -6.58201 0.38728 0 339 -6.53673 0.31233 0 340 -6.48367 0.22763 1 337 -6.59323 0.40530 1 338 -6.58180 0.38694 1 339 -6.53777 0.31404 1 340 -6.47403 0.21342 Gap: 0.044 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 0.01975 -0.34132 1 O 0.00015 0.01308 0.47733 2 O -0.45846 -0.00587 -0.65612 3 O 0.45850 -0.00589 -0.65607 4 O 0.00343 -0.01914 0.00500 5 O -0.00268 -0.12093 0.27842 6 O -0.03067 0.01049 -0.03245 7 O 0.03053 0.01112 -0.03318 8 O -0.00837 0.04527 -0.03482 9 O -0.00372 -0.06762 0.01122 10 O 0.01397 0.01302 0.02322 11 O -0.00443 0.01177 0.01567 12 O -0.00408 -0.03656 0.04314 13 O 0.07210 0.00363 -0.05487 14 O 0.00003 -0.01674 -0.34319 15 O -0.00013 -0.00455 0.51607 16 O -0.45652 0.00570 -0.65951 17 O 0.45656 0.00570 -0.65955 18 O -0.00384 0.00318 -0.08979 19 O -0.00202 0.08134 0.21329 20 O -0.02816 -0.00623 -0.04743 21 O 0.02813 -0.00677 -0.04828 22 O 0.00155 0.03610 0.11680 23 O -0.00511 0.06334 -0.00788 24 O 0.01112 0.01780 0.00786 25 O -0.00917 0.02193 -0.00600 26 O 0.00180 -0.01962 -0.04140 27 O 0.09557 -0.00884 0.02663 28 O -0.10337 0.00309 0.01542 29 O -0.00016 -0.00786 -0.40207 30 O 0.00019 -0.00241 0.49272 31 O -0.45681 -0.00179 -0.66908 32 O 0.45687 -0.00179 -0.66907 33 O 0.00120 0.05038 0.05474 34 O -0.00242 0.00002 0.53050 35 O 0.01283 0.00144 -0.07182 36 O -0.01307 0.00130 -0.07283 37 O 0.01360 -0.03931 0.03007 38 O -0.00410 -0.02590 -0.01124 39 O 0.04273 -0.00147 0.00873 40 O -0.04464 -0.00215 0.00418 41 O 0.00026 0.01436 -0.01294 42 O -0.03996 0.00361 -0.00326 43 O 0.01928 0.00284 0.00615 44 O -0.00004 -0.00516 1.43792 45 O 0.00015 0.00231 1.40227 46 O 0.00002 0.00182 1.43258 47 Ru -0.00004 -0.00406 1.63787 48 Ru -0.00018 0.04045 -2.38157 49 Ru -0.00038 -0.08752 0.25887 50 Ru 0.00036 0.03967 -0.41311 51 Ru 0.00066 0.00129 0.03909 52 Ru -0.00116 -0.03035 -0.02439 53 Ru 0.00166 0.05656 0.08206 54 Ru 0.00088 -0.02976 0.08254 55 Ru -0.00010 0.00032 1.63695 56 Ru -0.00019 -0.03713 -2.37451 57 Ru 0.00034 0.02721 0.33507 58 Ru 0.00078 0.04981 -0.29744 59 Ru 0.00033 0.00953 0.06243 60 Ru -0.00344 0.01897 -0.06085 61 Ti 0.00080 -0.01356 -0.03287 62 Ru -0.00004 0.00460 1.66990 63 Ru -0.00012 -0.00251 -2.40019 64 Ru -0.00074 0.03785 0.33686 65 Ru 0.00085 -0.09292 -0.33629 66 Ru 0.00282 0.03567 0.03907 67 Ru 0.00469 0.00669 0.06632 68 Ru 0.00265 -0.03700 0.02729 69 O 0.00074 0.03295 -0.01234 70 O -0.02047 -0.03244 0.05183 71 O 0.02243 -0.00271 0.05150 72 O -0.08073 -0.02199 -0.03650 73 Ti 0.00506 0.03123 -0.05262 74 Ti -0.00513 0.04622 0.06463 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru OTi O Ti O 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 3.197121 -0.006711 20.155125 ( 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 -0.000624 0.110598 23.305487 ( 0.0000, 0.0000, 0.0000) 9 O 3.196199 0.028843 22.719984 ( 0.0000, 0.0000, 0.0000) 10 O 1.247002 1.548039 21.358457 ( 0.0000, 0.0000, 0.0000) 11 O 5.146215 1.547978 21.359087 ( 0.0000, 0.0000, 0.0000) 12 O -0.005527 0.019299 25.825193 ( 0.0000, 0.0000, 0.0000) 13 O 4.415732 1.526083 24.762718 ( 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 3.197634 3.120250 20.176763 ( 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 -0.001846 3.003645 23.324813 ( 0.0000, 0.0000, 0.0000) 23 O 3.197767 3.092428 22.549946 ( 0.0000, 0.0000, 0.0000) 24 O 1.226682 4.667153 21.435964 ( 0.0000, 0.0000, 0.0000) 25 O 5.167304 4.666841 21.436505 ( 0.0000, 0.0000, 0.0000) 26 O -0.005488 3.051396 25.787193 ( 0.0000, 0.0000, 0.0000) 27 O 4.437443 4.705451 24.705550 ( 0.0000, 0.0000, 0.0000) 28 O 1.956384 4.703111 24.702777 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197163 6.214257 20.165980 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002831 6.220001 23.417682 ( 0.0000, 0.0000, 0.0000) 38 O 3.197532 6.219127 22.736857 ( 0.0000, 0.0000, 0.0000) 39 O 1.242974 7.759257 21.425179 ( 0.0000, 0.0000, 0.0000) 40 O 5.150588 7.759363 21.425108 ( 0.0000, 0.0000, 0.0000) 41 O 0.002198 6.223860 25.968475 ( 0.0000, 0.0000, 0.0000) 42 O 4.437422 7.794198 24.583194 ( 0.0000, 0.0000, 0.0000) 43 O 1.955667 7.795083 24.579393 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000957 0.001750 21.417224 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196709 1.542078 21.439713 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195144 0.026526 24.911733 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002447 1.508135 24.689958 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000902 3.092152 21.428484 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197122 4.674471 21.461988 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196884 3.160027 25.184053 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001087 6.217935 21.442959 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196463 7.779540 21.465705 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196478 6.224102 24.858501 ( 0.0000, 0.0000, 0.0000) 69 O 3.190925 6.348418 26.534224 ( 0.0000, 0.0000, 0.0000) 70 O 3.187850 3.181244 26.824275 ( 0.0000, 0.0000, 0.0000) 71 O 3.190838 -0.164729 26.580086 ( 0.0000, 0.0000, 0.0000) 72 O 1.974829 1.528424 24.760539 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000904 7.675813 24.869061 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000081 4.728792 24.858655 ( 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 18:45:35 -3.50 +inf -542.682224 3 1 iter: 2 18:46:38 -2.79 -2.76 -546.564800 3 1 iter: 3 18:47:42 -2.95 -1.84 -542.725770 3 1 iter: 4 18:48:45 -3.61 -2.86 -542.684334 3 1 iter: 5 18:49:49 -4.36 -3.21 -542.677534 3 1 iter: 6 18:50:52 -4.67 -3.42 -542.671710 2 1 iter: 7 18:51:55 -5.00 -3.74 -542.669067 2 1 iter: 8 18:52:59 -5.44 -4.04 -542.669947 2 1 iter: 9 18:54:02 -5.59 -3.91 -542.667665 2 1 iter: 10 18:55:05 -5.91 -4.13 -542.667700 2 1 iter: 11 18:56:08 -6.30 -4.28 -542.668784 2 1 iter: 12 18:57:12 -6.19 -4.25 -542.667577 2 1 iter: 13 18:58:15 -6.47 -4.46 -542.667824 2 1 iter: 14 18:59:18 -6.81 -4.70 -542.667728 2 1 iter: 15 19:00:21 -7.15 -4.65 -542.667814 2 1 iter: 16 19:01:25 -7.40 -4.80 -542.668037 2 1 Converged after 16 iterations. Dipole moment: (-58.533522, -47.047381, -0.567166) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +428.590937 Potential: -596.050314 External: +0.000000 XC: -399.873701 Entropy (-ST): -1.695859 Local: +25.512971 -------------------------- Free energy: -543.515967 Extrapolated: -542.668037 Dipole-layer corrected work functions: 5.686688, 7.407421 eV Fermi level: -6.54705 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.64974 0.49086 0 338 -6.57946 0.38687 0 339 -6.53493 0.31314 0 340 -6.48139 0.22766 1 337 -6.59093 0.40531 1 338 -6.57937 0.38672 1 339 -6.53538 0.31390 1 340 -6.47226 0.21417 Gap: 0.044 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 0.02034 -0.34116 1 O 0.00012 0.01342 0.47732 2 O -0.45870 -0.00593 -0.65551 3 O 0.45874 -0.00594 -0.65546 4 O 0.00287 -0.01335 0.01912 5 O -0.00239 -0.12259 0.28182 6 O -0.03011 0.00918 -0.03435 7 O 0.02994 0.00960 -0.03514 8 O -0.00783 0.04239 -0.01958 9 O -0.00451 -0.04010 0.00545 10 O 0.01019 0.01462 0.02533 11 O -0.00426 0.01446 0.01955 12 O -0.00288 -0.03908 0.04437 13 O 0.05882 0.00570 -0.03294 14 O 0.00003 -0.01677 -0.34249 15 O -0.00007 -0.00442 0.51359 16 O -0.45682 0.00566 -0.65877 17 O 0.45686 0.00566 -0.65881 18 O -0.00311 0.00437 -0.05634 19 O -0.00182 0.08249 0.22318 20 O -0.02819 -0.00377 -0.04833 21 O 0.02811 -0.00417 -0.04922 22 O -0.00011 0.03833 0.09423 23 O -0.00407 0.04917 -0.01430 24 O 0.00952 0.01716 0.00583 25 O -0.00874 0.02028 -0.00399 26 O 0.00151 -0.01885 -0.02196 27 O 0.06950 -0.01696 0.03187 28 O -0.07270 -0.00686 0.02219 29 O -0.00018 -0.00796 -0.40155 30 O 0.00017 -0.00291 0.49175 31 O -0.45712 -0.00168 -0.66846 32 O 0.45718 -0.00168 -0.66845 33 O 0.00075 0.04075 0.04687 34 O -0.00216 0.00215 0.53255 35 O 0.01369 0.00063 -0.07341 36 O -0.01394 0.00053 -0.07437 37 O 0.01099 -0.04097 0.02294 38 O -0.00342 -0.02750 -0.01110 39 O 0.02494 -0.00319 0.01532 40 O -0.02446 -0.00395 0.01253 41 O -0.00085 0.02314 -0.00111 42 O -0.02707 0.00768 0.00153 43 O 0.01296 0.00697 0.01106 44 O -0.00004 -0.00573 1.43898 45 O 0.00015 0.00225 1.40283 46 O 0.00003 0.00236 1.43324 47 Ru -0.00005 -0.00361 1.64005 48 Ru -0.00019 0.04118 -2.38059 49 Ru -0.00029 -0.09049 0.24996 50 Ru 0.00037 0.04195 -0.40935 51 Ru 0.00119 0.00912 0.02002 52 Ru 0.00056 -0.02655 -0.00525 53 Ru 0.00013 0.01632 0.04714 54 Ru -0.00084 -0.01011 0.05784 55 Ru -0.00009 -0.00006 1.63892 56 Ru -0.00023 -0.03777 -2.37248 57 Ru 0.00021 0.02499 0.31064 58 Ru 0.00081 0.04734 -0.29265 59 Ru 0.00004 0.00877 0.05435 60 Ru -0.00189 0.01450 -0.04356 61 Ti -0.00134 -0.01446 -0.00679 62 Ru -0.00005 0.00452 1.67184 63 Ru -0.00013 -0.00259 -2.39850 64 Ru -0.00066 0.04326 0.33391 65 Ru 0.00093 -0.09320 -0.33447 66 Ru 0.00245 0.02111 0.02576 67 Ru 0.00326 0.00816 0.04261 68 Ru -0.00013 -0.01249 -0.00141 69 O 0.00104 0.02738 -0.00048 70 O -0.01634 -0.02979 0.00924 71 O 0.02405 0.00796 0.06071 72 O -0.06727 -0.01520 -0.01831 73 Ti 0.00250 0.02144 -0.04341 74 Ti -0.00428 0.03732 0.04983 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru OTi O Ti O 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 3.197306 -0.007700 20.154092 ( 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 -0.001053 0.112386 23.304561 ( 0.0000, 0.0000, 0.0000) 9 O 3.195940 0.025586 22.720809 ( 0.0000, 0.0000, 0.0000) 10 O 1.247011 1.548494 21.359287 ( 0.0000, 0.0000, 0.0000) 11 O 5.146484 1.548400 21.359509 ( 0.0000, 0.0000, 0.0000) 12 O -0.005628 0.016508 25.828008 ( 0.0000, 0.0000, 0.0000) 13 O 4.416379 1.526241 24.760903 ( 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 3.197370 3.120413 20.170784 ( 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 -0.001600 3.004752 23.330313 ( 0.0000, 0.0000, 0.0000) 23 O 3.197468 3.094950 22.544639 ( 0.0000, 0.0000, 0.0000) 24 O 1.226330 4.668129 21.436487 ( 0.0000, 0.0000, 0.0000) 25 O 5.167657 4.667996 21.436320 ( 0.0000, 0.0000, 0.0000) 26 O -0.005404 3.049455 25.785373 ( 0.0000, 0.0000, 0.0000) 27 O 4.440291 4.705876 24.707678 ( 0.0000, 0.0000, 0.0000) 28 O 1.953216 4.704029 24.704348 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197188 6.216914 20.166499 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002287 6.219530 23.419136 ( 0.0000, 0.0000, 0.0000) 38 O 3.197338 6.218021 22.736737 ( 0.0000, 0.0000, 0.0000) 39 O 1.245121 7.759356 21.425354 ( 0.0000, 0.0000, 0.0000) 40 O 5.148470 7.759392 21.425127 ( 0.0000, 0.0000, 0.0000) 41 O 0.002220 6.226607 25.968205 ( 0.0000, 0.0000, 0.0000) 42 O 4.436032 7.794144 24.582589 ( 0.0000, 0.0000, 0.0000) 43 O 1.956616 7.795262 24.579670 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000941 0.001493 21.418418 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196694 1.540757 21.437425 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195236 0.028498 24.915670 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002448 1.505239 24.693286 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000888 3.092481 21.432434 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196954 4.675554 21.458106 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196855 3.161394 25.187255 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000992 6.219781 21.444046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196614 7.779973 21.468776 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196531 6.223216 24.859311 ( 0.0000, 0.0000, 0.0000) 69 O 3.191216 6.351089 26.534818 ( 0.0000, 0.0000, 0.0000) 70 O 3.187167 3.179683 26.827785 ( 0.0000, 0.0000, 0.0000) 71 O 3.192119 -0.166120 26.583494 ( 0.0000, 0.0000, 0.0000) 72 O 1.973738 1.527882 24.759875 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000682 7.676825 24.866774 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000245 4.731004 24.861529 ( 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 19:03:40 -2.88 +inf -542.750328 3 1 iter: 2 19:04:43 -2.31 -2.53 -553.995527 3 1 iter: 3 19:05:47 -2.53 -1.60 -542.822464 3 1 iter: 4 19:06:50 -3.19 -2.66 -542.699399 3 1 iter: 5 19:07:53 -3.71 -3.02 -542.683858 3 1 iter: 6 19:08:57 -4.12 -3.36 -542.675056 3 1 iter: 7 19:10:01 -4.57 -3.53 -542.673380 2 1 iter: 8 19:11:04 -5.01 -3.70 -542.675921 2 1 iter: 9 19:12:08 -5.04 -3.55 -542.670268 2 1 iter: 10 19:13:11 -5.43 -3.82 -542.670969 2 1 iter: 11 19:14:14 -5.50 -3.98 -542.671958 2 1 iter: 12 19:15:18 -5.51 -4.07 -542.669504 2 1 iter: 13 19:16:21 -5.87 -4.08 -542.669789 2 1 iter: 14 19:17:24 -6.20 -4.01 -542.670559 2 1 iter: 15 19:18:27 -6.67 -4.36 -542.670406 2 1 iter: 16 19:19:31 -6.74 -4.35 -542.670242 2 1 iter: 17 19:20:34 -6.72 -4.27 -542.670877 2 1 iter: 18 19:21:37 -7.22 -4.66 -542.670673 2 1 iter: 19 19:22:40 -7.39 -4.65 -542.670778 2 1 iter: 20 19:23:44 -7.51 -4.68 -542.671091 2 1 Converged after 20 iterations. Dipole moment: (-58.563219, -46.604359, -0.564857) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +428.439233 Potential: -595.930263 External: +0.000000 XC: -399.847991 Entropy (-ST): -1.695583 Local: +25.515722 -------------------------- Free energy: -543.518882 Extrapolated: -542.671091 Dipole-layer corrected work functions: 5.686463, 7.400189 eV Fermi level: -6.54333 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.64528 0.48992 0 338 -6.57517 0.38597 0 339 -6.53241 0.31516 0 340 -6.47795 0.22809 1 337 -6.58712 0.40518 1 338 -6.57542 0.38637 1 339 -6.53148 0.31361 1 340 -6.46934 0.21536 Gap: 0.043 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.02149 -0.34159 1 O -0.00001 0.01399 0.47860 2 O -0.45846 -0.00595 -0.65553 3 O 0.45850 -0.00595 -0.65548 4 O 0.00011 -0.00698 0.03835 5 O -0.00183 -0.12519 0.29856 6 O -0.02871 0.00666 -0.03709 7 O 0.02852 0.00662 -0.03786 8 O -0.00491 0.03793 0.01817 9 O -0.00432 0.03126 0.00792 10 O 0.00088 0.01835 0.02535 11 O -0.00161 0.01922 0.02324 12 O 0.00114 -0.02839 0.03297 13 O 0.01671 0.01397 0.00707 14 O 0.00003 -0.01618 -0.34115 15 O 0.00008 -0.00386 0.50986 16 O -0.45679 0.00574 -0.65850 17 O 0.45685 0.00573 -0.65853 18 O -0.00086 -0.00498 0.03494 19 O -0.00147 0.08501 0.25305 20 O -0.02845 0.00163 -0.04886 21 O 0.02829 0.00149 -0.04983 22 O -0.00223 0.02726 0.03029 23 O -0.00144 0.00711 -0.00383 24 O 0.00285 0.01251 0.00064 25 O -0.00408 0.01363 0.00154 26 O 0.00116 -0.00970 0.03317 27 O -0.00730 -0.03749 0.03928 28 O 0.01387 -0.03322 0.03668 29 O -0.00019 -0.00848 -0.40134 30 O 0.00015 -0.00424 0.48964 31 O -0.45697 -0.00173 -0.66835 32 O 0.45703 -0.00174 -0.66834 33 O -0.00037 0.01353 0.02355 34 O -0.00166 0.00731 0.54021 35 O 0.01595 -0.00086 -0.07667 36 O -0.01618 -0.00076 -0.07753 37 O 0.00516 -0.02554 0.00259 38 O -0.00143 -0.02616 -0.00140 39 O -0.02178 -0.00412 0.02724 40 O 0.02524 -0.00460 0.02781 41 O -0.00425 0.03072 0.02297 42 O -0.00067 0.01932 0.01025 43 O 0.00079 0.01583 0.01586 44 O -0.00003 -0.00744 1.44020 45 O 0.00014 0.00253 1.40323 46 O 0.00006 0.00323 1.43330 47 Ru -0.00006 -0.00296 1.64096 48 Ru -0.00018 0.04295 -2.38195 49 Ru 0.00005 -0.09538 0.24370 50 Ru 0.00035 0.04807 -0.40000 51 Ru 0.00163 0.02264 -0.02157 52 Ru 0.00247 -0.00871 0.01203 53 Ru -0.00196 -0.04222 0.02181 54 Ru -0.00359 0.00280 0.01668 55 Ru -0.00008 -0.00024 1.63948 56 Ru -0.00029 -0.03874 -2.37209 57 Ru -0.00019 0.02115 0.27256 58 Ru 0.00081 0.03979 -0.28175 59 Ru 0.00053 0.01147 0.05302 60 Ru -0.00013 0.00620 -0.01537 61 Ti -0.00652 -0.02746 -0.00840 62 Ru -0.00004 0.00407 1.67271 63 Ru -0.00014 -0.00328 -2.39853 64 Ru -0.00056 0.05489 0.33550 65 Ru 0.00094 -0.09375 -0.32911 66 Ru 0.00177 -0.00805 0.00139 67 Ru 0.00090 0.00640 0.00022 68 Ru -0.00413 0.03521 -0.01490 69 O -0.00348 -0.00373 0.00254 70 O -0.00207 -0.01712 -0.03528 71 O 0.01987 0.02426 0.04880 72 O -0.02020 0.00388 0.01010 73 Ti -0.00369 0.00348 -0.01352 74 Ti -0.00155 0.02174 0.01231 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru OTi O Ti O 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 3.197425 -0.007545 20.155058 ( 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 -0.001257 0.115196 23.304769 ( 0.0000, 0.0000, 0.0000) 9 O 3.195784 0.025495 22.722450 ( 0.0000, 0.0000, 0.0000) 10 O 1.247316 1.549430 21.360692 ( 0.0000, 0.0000, 0.0000) 11 O 5.146264 1.549362 21.360841 ( 0.0000, 0.0000, 0.0000) 12 O -0.005594 0.015915 25.828558 ( 0.0000, 0.0000, 0.0000) 13 O 4.416480 1.525846 24.762072 ( 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 3.197330 3.120371 20.170469 ( 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 -0.001698 3.006242 23.332676 ( 0.0000, 0.0000, 0.0000) 23 O 3.197288 3.095441 22.545943 ( 0.0000, 0.0000, 0.0000) 24 O 1.226514 4.668326 21.436538 ( 0.0000, 0.0000, 0.0000) 25 O 5.167470 4.668283 21.436183 ( 0.0000, 0.0000, 0.0000) 26 O -0.005417 3.048645 25.786777 ( 0.0000, 0.0000, 0.0000) 27 O 4.440866 4.705232 24.710633 ( 0.0000, 0.0000, 0.0000) 28 O 1.952508 4.703496 24.707192 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197184 6.217833 20.167445 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002046 6.216824 23.420226 ( 0.0000, 0.0000, 0.0000) 38 O 3.197258 6.217599 22.738093 ( 0.0000, 0.0000, 0.0000) 39 O 1.245191 7.759460 21.426775 ( 0.0000, 0.0000, 0.0000) 40 O 5.148521 7.759455 21.426547 ( 0.0000, 0.0000, 0.0000) 41 O 0.002199 6.228317 25.968266 ( 0.0000, 0.0000, 0.0000) 42 O 4.435798 7.794060 24.581787 ( 0.0000, 0.0000, 0.0000) 43 O 1.956685 7.795300 24.579427 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000897 0.002182 21.419166 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196730 1.540694 21.438436 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195170 0.027824 24.917269 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002614 1.505406 24.695374 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000879 3.092921 21.434104 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196919 4.675641 21.458015 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196719 3.160703 25.188391 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000911 6.220025 21.444555 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196720 7.780318 21.470553 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196483 6.222486 24.859219 ( 0.0000, 0.0000, 0.0000) 69 O 3.191177 6.353648 26.534437 ( 0.0000, 0.0000, 0.0000) 70 O 3.186769 3.179840 26.829003 ( 0.0000, 0.0000, 0.0000) 71 O 3.193161 -0.165197 26.585107 ( 0.0000, 0.0000, 0.0000) 72 O 1.973238 1.527187 24.761331 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000697 7.677276 24.865949 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000329 4.731977 24.862520 ( 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 19:25:58 -3.50 +inf -542.785390 2 1 iter: 2 19:27:01 -2.29 -2.49 -555.847174 3 1 iter: 3 19:28:05 -2.51 -1.57 -542.814194 3 1 iter: 4 19:29:09 -3.23 -2.61 -542.699600 3 1 iter: 5 19:30:12 -3.65 -3.07 -542.673411 3 1 iter: 6 19:31:16 -4.20 -3.51 -542.675802 3 1 iter: 7 19:32:19 -4.56 -3.77 -542.672067 2 1 iter: 8 19:33:22 -5.16 -3.91 -542.677736 2 1 iter: 9 19:34:26 -5.27 -3.58 -542.672824 2 1 iter: 10 19:35:29 -5.60 -4.12 -542.672604 2 1 iter: 11 19:36:32 -5.89 -4.20 -542.672758 2 1 iter: 12 19:37:35 -6.17 -4.12 -542.673206 2 1 iter: 13 19:38:39 -6.32 -4.25 -542.671935 2 1 iter: 14 19:39:42 -6.62 -4.54 -542.672607 2 1 iter: 15 19:40:46 -6.75 -4.45 -542.671777 2 1 iter: 16 19:41:49 -7.11 -4.50 -542.672155 2 1 iter: 17 19:42:52 -7.35 -4.77 -542.672025 2 1 iter: 18 19:43:56 -7.60 -4.77 -542.672145 2 1 Converged after 18 iterations. Dipole moment: (-58.556106, -46.689477, -0.564159) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +428.180158 Potential: -595.716219 External: +0.000000 XC: -399.803635 Entropy (-ST): -1.695743 Local: +25.515422 -------------------------- Free energy: -543.520017 Extrapolated: -542.672145 Dipole-layer corrected work functions: 5.687104, 7.398715 eV Fermi level: -6.54291 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.64453 0.48950 0 338 -6.57489 0.38619 0 339 -6.53251 0.31602 0 340 -6.47751 0.22806 1 337 -6.58674 0.40524 1 338 -6.57532 0.38689 1 339 -6.53098 0.31347 1 340 -6.46895 0.21540 Gap: 0.042 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.02146 -0.34350 1 O -0.00006 0.01432 0.47975 2 O -0.45924 -0.00605 -0.65538 3 O 0.45926 -0.00604 -0.65533 4 O -0.00085 -0.00414 0.03002 5 O -0.00158 -0.12399 0.30679 6 O -0.02873 0.00622 -0.03811 7 O 0.02858 0.00602 -0.03873 8 O -0.00565 0.03118 0.01773 9 O -0.00417 0.02342 0.00101 10 O -0.00118 0.01838 0.02252 11 O 0.00216 0.01886 0.02014 12 O 0.00046 -0.03464 0.04046 13 O 0.01050 0.01171 0.00120 14 O 0.00006 -0.01570 -0.34196 15 O 0.00010 -0.00391 0.50682 16 O -0.45767 0.00583 -0.65840 17 O 0.45774 0.00582 -0.65843 18 O -0.00085 -0.00426 0.02380 19 O -0.00131 0.08514 0.25713 20 O -0.02906 0.00255 -0.04922 21 O 0.02891 0.00243 -0.05020 22 O -0.00062 0.03152 0.02610 23 O -0.00036 0.01974 -0.02303 24 O 0.00149 0.01394 0.00419 25 O -0.00195 0.01510 0.00602 26 O 0.00294 -0.01635 0.02888 27 O -0.01078 -0.03930 0.04294 28 O 0.01831 -0.03513 0.04089 29 O -0.00017 -0.00815 -0.40269 30 O 0.00017 -0.00482 0.48985 31 O -0.45769 -0.00172 -0.66818 32 O 0.45775 -0.00174 -0.66818 33 O -0.00063 0.00870 0.01571 34 O -0.00136 0.01079 0.54154 35 O 0.01518 -0.00065 -0.07708 36 O -0.01540 -0.00041 -0.07785 37 O 0.00470 0.00007 0.00090 38 O -0.00122 -0.02253 -0.00523 39 O -0.02283 -0.00356 0.02398 40 O 0.02457 -0.00426 0.02401 41 O -0.00570 0.03246 0.02702 42 O 0.00214 0.02015 0.01595 43 O -0.00371 0.01632 0.02083 44 O -0.00002 -0.00799 1.43607 45 O 0.00012 0.00246 1.39947 46 O 0.00006 0.00348 1.42904 47 Ru -0.00005 -0.00298 1.64151 48 Ru -0.00015 0.04287 -2.38739 49 Ru 0.00025 -0.09555 0.25474 50 Ru 0.00027 0.05010 -0.39717 51 Ru 0.00111 0.02684 -0.02913 52 Ru 0.00180 0.00344 0.00790 53 Ru -0.00253 -0.04127 0.00735 54 Ru -0.00272 0.01153 -0.00079 55 Ru -0.00006 -0.00018 1.63984 56 Ru -0.00029 -0.03844 -2.37717 57 Ru -0.00034 0.02062 0.28013 58 Ru 0.00070 0.03686 -0.27963 59 Ru 0.00071 0.01112 0.04407 60 Ru -0.00008 -0.00344 -0.00105 61 Ti -0.00617 -0.02546 -0.00860 62 Ru -0.00003 0.00408 1.67316 63 Ru -0.00014 -0.00335 -2.40391 64 Ru -0.00063 0.05848 0.34159 65 Ru 0.00084 -0.09354 -0.32741 66 Ru 0.00116 -0.01814 -0.00854 67 Ru 0.00031 0.00532 -0.01567 68 Ru -0.00381 0.04520 -0.01945 69 O -0.00674 -0.00937 0.01860 70 O 0.00018 -0.02418 -0.03599 71 O 0.01623 0.00920 0.05878 72 O -0.01057 -0.00066 0.00536 73 Ti -0.00420 -0.00427 -0.00506 74 Ti -0.00067 0.01593 0.00815 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru OTi O Ti O 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 3.197828 -0.007386 20.158443 ( 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 -0.002283 0.125516 23.305630 ( 0.0000, 0.0000, 0.0000) 9 O 3.195106 0.024509 22.727996 ( 0.0000, 0.0000, 0.0000) 10 O 1.248207 1.553176 21.366200 ( 0.0000, 0.0000, 0.0000) 11 O 5.145832 1.553184 21.365880 ( 0.0000, 0.0000, 0.0000) 12 O -0.005488 0.012044 25.832455 ( 0.0000, 0.0000, 0.0000) 13 O 4.417100 1.524714 24.764632 ( 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 3.197096 3.120131 20.167960 ( 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 -0.001937 3.012468 23.342726 ( 0.0000, 0.0000, 0.0000) 23 O 3.196636 3.098698 22.547350 ( 0.0000, 0.0000, 0.0000) 24 O 1.227005 4.669712 21.437053 ( 0.0000, 0.0000, 0.0000) 25 O 5.166989 4.670064 21.435917 ( 0.0000, 0.0000, 0.0000) 26 O -0.005272 3.044669 25.791506 ( 0.0000, 0.0000, 0.0000) 27 O 4.443335 4.702111 24.721755 ( 0.0000, 0.0000, 0.0000) 28 O 1.949682 4.700990 24.717674 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197151 6.221796 20.170878 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000968 6.208587 23.424170 ( 0.0000, 0.0000, 0.0000) 38 O 3.196908 6.215370 22.742256 ( 0.0000, 0.0000, 0.0000) 39 O 1.245442 7.759789 21.432088 ( 0.0000, 0.0000, 0.0000) 40 O 5.148686 7.759600 21.431775 ( 0.0000, 0.0000, 0.0000) 41 O 0.001917 6.235816 25.969182 ( 0.0000, 0.0000, 0.0000) 42 O 4.434687 7.794170 24.579647 ( 0.0000, 0.0000, 0.0000) 43 O 1.957015 7.795787 24.579520 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000731 0.005215 21.420984 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196878 1.540409 21.440942 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194897 0.025000 24.923680 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003221 1.505593 24.702645 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000815 3.094822 21.441845 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196749 4.675974 21.456645 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196090 3.158138 25.191709 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000592 6.220674 21.446086 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197121 7.781687 21.476483 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196236 6.221311 24.858593 ( 0.0000, 0.0000, 0.0000) 69 O 3.190810 6.361707 26.534004 ( 0.0000, 0.0000, 0.0000) 70 O 3.185318 3.178653 26.832077 ( 0.0000, 0.0000, 0.0000) 71 O 3.197341 -0.162063 26.593088 ( 0.0000, 0.0000, 0.0000) 72 O 1.971219 1.524415 24.765311 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000816 7.678866 24.862557 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000663 4.736198 24.866849 ( 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 19:46:10 -2.43 +inf -542.675207 3 1 iter: 2 19:47:14 -3.32 -3.20 -542.681750 3 1 iter: 3 19:48:17 -3.91 -3.19 -542.696897 3 1 iter: 4 19:49:20 -4.14 -3.00 -542.680132 2 1 iter: 5 19:50:24 -4.69 -2.82 -542.671298 3 1 iter: 6 19:51:27 -4.86 -3.24 -542.673957 2 1 iter: 7 19:52:31 -5.04 -3.59 -542.674080 2 1 iter: 8 19:53:34 -5.11 -3.69 -542.678042 2 1 iter: 9 19:54:38 -5.35 -3.56 -542.676235 3 1 iter: 10 19:55:41 -5.39 -3.63 -542.672721 2 1 iter: 11 19:56:44 -5.68 -3.84 -542.675509 2 1 iter: 12 19:57:47 -6.16 -4.02 -542.674963 2 1 iter: 13 19:58:50 -6.32 -4.06 -542.673069 2 1 iter: 14 19:59:53 -6.57 -3.94 -542.675095 2 1 iter: 15 20:00:57 -6.94 -4.23 -542.674066 2 1 iter: 16 20:02:00 -7.13 -4.38 -542.674334 2 1 iter: 17 20:03:03 -7.19 -4.44 -542.674030 2 1 iter: 18 20:04:06 -7.10 -4.41 -542.674368 2 1 iter: 19 20:05:10 -7.23 -4.51 -542.673923 2 1 iter: 20 20:06:13 -7.51 -4.54 -542.674605 2 1 Converged after 20 iterations. Dipole moment: (-58.530063, -46.744888, -0.564978) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.172700 Potential: -594.893978 External: +0.000000 XC: -399.622830 Entropy (-ST): -1.694482 Local: +25.516744 -------------------------- Free energy: -543.521845 Extrapolated: -542.674605 Dipole-layer corrected work functions: 5.686742, 7.400837 eV Fermi level: -6.54379 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.64571 0.48987 0 338 -6.57677 0.38781 0 339 -6.53490 0.31853 0 340 -6.47818 0.22774 1 337 -6.58817 0.40611 1 338 -6.57773 0.38936 1 339 -6.53234 0.31427 1 340 -6.46993 0.21555 Gap: 0.042 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.02272 -0.34476 1 O -0.00027 0.01521 0.48833 2 O -0.45826 -0.00616 -0.65582 3 O 0.45824 -0.00612 -0.65577 4 O -0.00542 -0.00114 -0.00916 5 O -0.00056 -0.11992 0.34051 6 O -0.02798 0.00367 -0.03970 7 O 0.02795 0.00290 -0.03998 8 O 0.00153 -0.02820 0.02260 9 O 0.00075 0.06912 -0.01538 10 O -0.01164 0.00145 -0.00598 11 O 0.00626 0.00066 -0.00570 12 O 0.00239 0.00143 0.00852 13 O -0.03581 0.00181 0.00243 14 O 0.00006 -0.01372 -0.33947 15 O 0.00027 -0.00375 0.50781 16 O -0.45708 0.00594 -0.65875 17 O 0.45716 0.00594 -0.65876 18 O 0.00213 -0.01156 0.08508 19 O -0.00064 0.08723 0.31499 20 O -0.03129 0.00801 -0.04688 21 O 0.03115 0.00801 -0.04789 22 O 0.00585 0.01470 -0.02086 23 O 0.00714 -0.00138 -0.03096 24 O -0.00550 0.00657 0.00369 25 O 0.00515 0.00499 0.01596 26 O 0.00947 -0.00044 0.03655 27 O -0.06929 -0.01887 -0.01440 28 O 0.07758 -0.02511 -0.00222 29 O -0.00016 -0.00847 -0.40196 30 O 0.00025 -0.00694 0.49282 31 O -0.45659 -0.00166 -0.66833 32 O 0.45665 -0.00171 -0.66835 33 O -0.00185 -0.01909 -0.02343 34 O -0.00049 0.02017 0.55552 35 O 0.01451 -0.00078 -0.07786 36 O -0.01461 -0.00008 -0.07855 37 O -0.00730 0.08710 -0.02763 38 O 0.00181 -0.01163 0.00347 39 O -0.05294 0.00735 0.00533 40 O 0.05104 0.00798 0.00433 41 O -0.01078 0.02253 0.03968 42 O 0.01081 0.02999 0.02474 43 O -0.00621 0.02466 0.01997 44 O -0.00000 -0.00958 1.44060 45 O 0.00008 0.00222 1.40450 46 O 0.00011 0.00404 1.43240 47 Ru -0.00003 -0.00236 1.63888 48 Ru -0.00006 0.04370 -2.38324 49 Ru 0.00091 -0.09715 0.28387 50 Ru -0.00000 0.06186 -0.37972 51 Ru 0.00042 0.02082 -0.03183 52 Ru 0.00221 0.02614 0.02632 53 Ru 0.00165 -0.01020 0.04753 54 Ru -0.00246 -0.02133 0.00183 55 Ru -0.00001 -0.00012 1.63686 56 Ru -0.00034 -0.03831 -2.37119 57 Ru -0.00078 0.01626 0.26957 58 Ru 0.00039 0.02143 -0.26080 59 Ru 0.00043 0.01312 0.01728 60 Ru 0.00172 -0.00259 0.02585 61 Ti -0.00685 -0.01566 -0.00437 62 Ru 0.00000 0.00347 1.67037 63 Ru -0.00016 -0.00379 -2.39812 64 Ru -0.00085 0.07382 0.36740 65 Ru 0.00041 -0.09499 -0.31610 66 Ru -0.00093 -0.01837 -0.03150 67 Ru -0.00295 0.00279 -0.04784 68 Ru -0.00086 0.01653 0.01637 69 O -0.01024 -0.01185 0.00611 70 O 0.01620 -0.02746 -0.04138 71 O -0.00783 -0.02623 -0.00654 72 O 0.04753 0.00660 -0.00269 73 Ti -0.00963 -0.00881 0.05642 74 Ti 0.00281 -0.00915 -0.02177 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru OTi O Ti O 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 3.197641 -0.007425 20.157844 ( 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 -0.002026 0.122065 23.305743 ( 0.0000, 0.0000, 0.0000) 9 O 3.195333 0.025789 22.726011 ( 0.0000, 0.0000, 0.0000) 10 O 1.247881 1.552208 21.364746 ( 0.0000, 0.0000, 0.0000) 11 O 5.145979 1.552193 21.364552 ( 0.0000, 0.0000, 0.0000) 12 O -0.005462 0.013288 25.831278 ( 0.0000, 0.0000, 0.0000) 13 O 4.417002 1.525060 24.763256 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197207 3.120008 20.170348 ( 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 -0.001892 3.011013 23.339255 ( 0.0000, 0.0000, 0.0000) 23 O 3.196936 3.097666 22.547413 ( 0.0000, 0.0000, 0.0000) 24 O 1.226969 4.669428 21.436856 ( 0.0000, 0.0000, 0.0000) 25 O 5.167029 4.669652 21.436121 ( 0.0000, 0.0000, 0.0000) 26 O -0.005177 3.045997 25.790766 ( 0.0000, 0.0000, 0.0000) 27 O 4.441924 4.702362 24.717650 ( 0.0000, 0.0000, 0.0000) 28 O 1.951325 4.701011 24.713851 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197141 6.220309 20.169949 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001352 6.211785 23.422525 ( 0.0000, 0.0000, 0.0000) 38 O 3.197035 6.215780 22.740793 ( 0.0000, 0.0000, 0.0000) 39 O 1.244518 7.759718 21.430749 ( 0.0000, 0.0000, 0.0000) 40 O 5.149495 7.759588 21.430449 ( 0.0000, 0.0000, 0.0000) 41 O 0.001828 6.233686 25.969431 ( 0.0000, 0.0000, 0.0000) 42 O 4.435115 7.794457 24.580899 ( 0.0000, 0.0000, 0.0000) 43 O 1.956824 7.795854 24.579997 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000760 0.004759 21.419830 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196883 1.540752 21.440731 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194961 0.025235 24.921707 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003096 1.505863 24.700042 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000823 3.094502 21.439677 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196836 4.675746 21.457473 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196151 3.158114 25.188326 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000679 6.220054 21.445326 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196984 7.781288 21.473861 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196250 6.222033 24.858483 ( 0.0000, 0.0000, 0.0000) 69 O 3.190697 6.357776 26.533974 ( 0.0000, 0.0000, 0.0000) 70 O 3.185958 3.178201 26.828401 ( 0.0000, 0.0000, 0.0000) 71 O 3.196061 -0.161951 26.590649 ( 0.0000, 0.0000, 0.0000) 72 O 1.971840 1.525184 24.763313 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000931 7.678403 24.864110 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000556 4.734857 24.865299 ( 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 20:08:28 -3.25 +inf -542.723372 3 1 iter: 2 20:09:31 -2.53 -2.64 -549.976022 3 1 iter: 3 20:10:35 -2.72 -1.69 -542.750103 3 1 iter: 4 20:11:38 -3.43 -2.87 -542.696167 3 1 iter: 5 20:12:42 -4.02 -3.06 -542.688594 3 1 iter: 6 20:13:46 -4.38 -3.31 -542.678716 3 1 iter: 7 20:14:49 -4.71 -3.64 -542.675409 2 1 iter: 8 20:15:52 -5.19 -3.95 -542.676800 2 1 iter: 9 20:16:55 -5.25 -3.81 -542.672826 2 1 iter: 10 20:17:58 -5.61 -3.77 -542.673984 2 1 iter: 11 20:19:02 -5.91 -4.13 -542.676329 2 1 iter: 12 20:20:05 -6.06 -4.06 -542.674422 2 1 iter: 13 20:21:08 -6.38 -4.31 -542.675321 2 1 iter: 14 20:22:11 -6.55 -4.29 -542.675105 2 1 iter: 15 20:23:15 -6.73 -4.40 -542.674016 2 1 iter: 16 20:24:18 -7.09 -4.28 -542.674881 2 1 iter: 17 20:25:21 -7.44 -4.60 -542.674661 2 1 Converged after 17 iterations. Dipole moment: (-58.525791, -46.850295, -0.564870) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.558575 Potential: -595.207977 External: +0.000000 XC: -399.689300 Entropy (-ST): -1.695600 Local: +25.511842 -------------------------- Free energy: -543.522461 Extrapolated: -542.674661 Dipole-layer corrected work functions: 5.687121, 7.400888 eV Fermi level: -6.54400 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.64579 0.48971 0 338 -6.57657 0.38713 0 339 -6.53469 0.31781 0 340 -6.47828 0.22757 1 337 -6.58819 0.40580 1 338 -6.57759 0.38879 1 339 -6.53239 0.31399 1 340 -6.47008 0.21544 Gap: 0.042 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.02172 -0.34488 1 O -0.00014 0.01499 0.48590 2 O -0.45890 -0.00609 -0.65577 3 O 0.45889 -0.00606 -0.65572 4 O -0.00271 0.00256 0.00108 5 O -0.00090 -0.11869 0.32094 6 O -0.02879 0.00525 -0.03684 7 O 0.02872 0.00481 -0.03728 8 O -0.00401 0.01312 0.00482 9 O -0.00156 0.02992 -0.00729 10 O -0.00347 0.01121 0.00953 11 O 0.00338 0.01066 0.00851 12 O 0.00170 -0.00987 0.01934 13 O -0.01408 -0.00258 0.00635 14 O 0.00008 -0.01429 -0.34050 15 O 0.00021 -0.00410 0.50712 16 O -0.45756 0.00573 -0.65881 17 O 0.45763 0.00572 -0.65882 18 O 0.00034 -0.00163 0.02451 19 O -0.00097 0.08726 0.28611 20 O -0.03067 0.00451 -0.04559 21 O 0.03057 0.00441 -0.04663 22 O 0.00355 0.02483 0.00124 23 O 0.00325 0.01343 -0.02099 24 O -0.00086 0.00864 0.00552 25 O 0.00142 0.00863 0.01105 26 O 0.00857 -0.01645 0.02491 27 O -0.02178 -0.01783 0.02230 28 O 0.02709 -0.02132 0.03009 29 O -0.00013 -0.00756 -0.40264 30 O 0.00024 -0.00647 0.49244 31 O -0.45726 -0.00151 -0.66849 32 O 0.45731 -0.00155 -0.66850 33 O -0.00140 -0.00689 -0.01120 34 O -0.00082 0.01614 0.54719 35 O 0.01416 -0.00044 -0.07603 36 O -0.01431 0.00003 -0.07684 37 O -0.00095 0.03620 0.00031 38 O -0.00022 -0.00636 0.00892 39 O -0.02444 0.00457 0.00975 40 O 0.02220 0.00427 0.00805 41 O -0.00967 0.01931 0.02098 42 O 0.00143 0.02328 0.01607 43 O -0.00238 0.02103 0.01731 44 O 0.00000 -0.00844 1.43790 45 O 0.00010 0.00194 1.40163 46 O 0.00009 0.00368 1.43033 47 Ru -0.00004 -0.00247 1.63986 48 Ru -0.00010 0.04326 -2.38606 49 Ru 0.00072 -0.09505 0.27231 50 Ru 0.00003 0.06055 -0.38814 51 Ru -0.00043 0.01685 -0.00296 52 Ru -0.00015 0.01212 0.00823 53 Ru 0.00110 0.00120 0.01844 54 Ru 0.00012 -0.01054 0.00294 55 Ru -0.00003 -0.00039 1.63787 56 Ru -0.00032 -0.03848 -2.37426 57 Ru -0.00071 0.01797 0.28907 58 Ru 0.00042 0.02407 -0.26874 59 Ru 0.00058 0.00814 0.01681 60 Ru -0.00002 -0.00030 0.01235 61 Ti -0.00410 -0.00933 -0.01206 62 Ru -0.00000 0.00378 1.67146 63 Ru -0.00016 -0.00322 -2.40121 64 Ru -0.00084 0.06833 0.35410 65 Ru 0.00043 -0.09462 -0.32276 66 Ru -0.00052 -0.01135 -0.01927 67 Ru -0.00133 0.00352 -0.02117 68 Ru -0.00053 0.01174 0.00472 69 O -0.00949 -0.01037 0.01254 70 O 0.00321 -0.02604 -0.00263 71 O 0.00237 -0.01756 0.03144 72 O 0.01844 -0.00482 0.00640 73 Ti -0.00458 -0.00718 0.03675 74 Ti 0.00130 0.00979 -0.01277 Writing to Ti-ACD-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.811 2.810 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 353.698 353.698 0.9% | Hamiltonian: 14.204 0.004 0.0% | Atomic: 1.811 0.023 0.0% | XC Correction: 1.788 1.788 0.0% | Calculate atomic Hamiltonians: 0.214 0.214 0.0% | Communicate: 5.975 5.975 0.0% | Hartree integrate/restrict: 0.141 0.141 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.738 1.352 0.0% | Communicate bwd 0: 0.433 0.433 0.0% | Communicate bwd 1: 0.496 0.496 0.0% | Communicate fwd 0: 0.408 0.408 0.0% | Communicate fwd 1: 0.506 0.506 0.0% | fft: 0.244 0.244 0.0% | fft2: 0.299 0.299 0.0% | XC 3D grid: 2.307 2.307 0.0% | vbar: 0.014 0.014 0.0% | LCAO initialization: 51.611 4.519 0.0% | LCAO eigensolver: 23.137 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.813 6.813 0.0% | Orbital Layouts: 16.228 16.228 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.075 0.075 0.0% | LCAO to grid: 19.940 19.940 0.1% | Set positions (LCAO WFS): 4.016 3.288 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: 0.395 0.395 0.0% | mktci: 0.326 0.326 0.0% | Redistribute: 0.035 0.035 0.0% | SCF-cycle: 37614.884 1.477 0.0% | Davidson: 37037.658 6032.162 15.4% |-----| Apply hamiltonian: 849.042 849.042 2.2% || Subspace diag: 5560.393 0.378 0.0% | calc_h_matrix: 2239.259 1553.666 4.0% |-| Apply hamiltonian: 685.593 685.593 1.8% || diagonalize: 311.214 311.214 0.8% | rotate_psi: 3009.542 3009.542 7.7% |--| calc. matrices: 15505.008 11358.136 29.0% |-----------| Apply hamiltonian: 4146.872 4146.872 10.6% |---| diagonalize: 3052.195 3052.195 7.8% |--| rotate_psi: 6038.858 6038.858 15.4% |-----| Density: 75.614 0.019 0.0% | Atomic density matrices: 8.882 8.882 0.0% | Mix: 3.107 3.107 0.0% | Multipole moments: 0.723 0.723 0.0% | Pseudo density: 62.884 62.868 0.2% | Symmetrize density: 0.016 0.016 0.0% | Hamiltonian: 353.274 0.087 0.0% | Atomic: 46.243 0.588 0.0% | XC Correction: 45.656 45.656 0.1% | Calculate atomic Hamiltonians: 5.319 5.319 0.0% | Communicate: 146.604 146.604 0.4% | Hartree integrate/restrict: 3.534 3.534 0.0% | Poisson: 93.315 33.828 0.1% | Communicate bwd 0: 10.680 10.680 0.0% | Communicate bwd 1: 12.217 12.217 0.0% | Communicate fwd 0: 9.970 9.970 0.0% | Communicate fwd 1: 12.713 12.713 0.0% | fft: 6.420 6.420 0.0% | fft2: 7.486 7.486 0.0% | XC 3D grid: 57.834 57.834 0.1% | vbar: 0.338 0.338 0.0% | Orthonormalize: 146.861 0.031 0.0% | calc_s_matrix: 26.899 26.899 0.1% | inverse-cholesky: 61.486 61.486 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 58.441 58.441 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1095.544 1095.544 2.8% || ------------------------------------------------------------------- Total: 39132.788 100.0% Memory usage: 507.20 MiB Date: Tue Aug 22 20:25:41 2023