___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node430.cluster Date: Tue Aug 22 07:34:25 2023 Arch: x86_64 Pid: 25521 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization Reference energy: -2860173.913566 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.83 MiB Calculator: 226.92 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 219.50 MiB Arrays psit_nG: 144.14 MiB Eigensolver: 74.30 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 410 Bands to converge: occupied states only Number of valence electrons: 676 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197615 -0.008556 20.171923 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.007123 0.077586 23.309234 ( 0.0000, 0.0000, 0.0000) 9 O 3.200453 0.008956 22.713861 ( 0.0000, 0.0000, 0.0000) 10 O 1.252834 1.553230 21.375845 ( 0.0000, 0.0000, 0.0000) 11 O 5.142778 1.553090 21.372739 ( 0.0000, 0.0000, 0.0000) 12 O -0.001064 0.019067 25.794257 ( 0.0000, 0.0000, 0.0000) 13 O 4.417305 1.551444 24.663380 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198867 3.113625 20.172343 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007830 3.026340 23.309310 ( 0.0000, 0.0000, 0.0000) 23 O 3.200870 3.093301 22.710369 ( 0.0000, 0.0000, 0.0000) 24 O 1.240911 4.671861 21.426203 ( 0.0000, 0.0000, 0.0000) 25 O 5.155048 4.672993 21.424672 ( 0.0000, 0.0000, 0.0000) 26 O 4.419931 4.647379 24.603701 ( 0.0000, 0.0000, 0.0000) 27 O 1.967500 4.647641 24.597955 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197363 6.216258 20.183235 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002929 6.216101 23.418527 ( 0.0000, 0.0000, 0.0000) 37 O 3.198091 6.215468 22.723404 ( 0.0000, 0.0000, 0.0000) 38 O 1.241551 7.760352 21.426522 ( 0.0000, 0.0000, 0.0000) 39 O 5.154773 7.759607 21.425025 ( 0.0000, 0.0000, 0.0000) 40 O -0.002243 6.214141 25.957961 ( 0.0000, 0.0000, 0.0000) 41 O 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 42 O 1.969562 7.780127 24.604935 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 68 O 3.184543 6.194846 26.502006 ( 0.0000, 0.0000, 0.0000) 69 O 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 70 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 71 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002060 4.718394 24.866552 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:36:25 +0.45 +inf -687.921936 3 1 iter: 2 07:37:24 +1.80 -1.02 -1963.270408 38 1 iter: 3 07:38:23 +0.19 -0.63 -579.379435 38 1 iter: 4 07:39:22 +1.09 -1.12 -643.126187 36 1 iter: 5 07:40:21 +1.10 -1.09 -626.425018 35 1 iter: 6 07:41:21 +0.50 -1.17 -596.202492 35 1 iter: 7 07:42:20 -0.31 -1.25 -554.064599 4 1 iter: 8 07:43:19 -0.92 -1.28 -545.551107 37 1 iter: 9 07:44:18 -0.47 -1.35 -551.189639 36 1 iter: 10 07:45:17 -0.87 -1.36 -538.580527 4 1 iter: 11 07:46:17 -1.10 -1.44 -537.596468 4 1 iter: 12 07:47:16 -1.24 -1.47 -533.378885 3 1 iter: 13 07:48:15 -1.46 -1.55 -535.132155 4 1 iter: 14 07:49:14 -1.64 -1.55 -533.366354 35 1 iter: 15 07:50:13 -1.74 -1.59 -533.303679 3 1 iter: 16 07:51:12 -1.68 -1.63 -535.958740 3 1 iter: 17 07:52:11 -1.88 -1.61 -533.480034 4 1 iter: 18 07:53:11 -2.03 -1.74 -532.699320 4 1 iter: 19 07:54:10 -2.18 -1.98 -532.637595 2 1 iter: 20 07:55:09 -2.17 -2.14 -533.328701 4 1 iter: 21 07:56:08 -2.43 -1.99 -533.582653 4 1 iter: 22 07:57:07 -3.08 -1.93 -532.486730 3 1 iter: 23 07:58:07 -2.99 -2.24 -532.204736 3 1 iter: 24 07:59:06 -3.03 -2.43 -532.164440 3 1 iter: 25 08:00:05 -3.21 -2.50 -532.132539 2 1 iter: 26 08:01:04 -3.32 -2.57 -532.256194 3 1 iter: 27 08:02:03 -3.77 -2.47 -532.129717 3 1 iter: 28 08:03:02 -3.84 -2.77 -532.109608 3 1 iter: 29 08:04:01 -3.85 -2.86 -532.116133 3 1 iter: 30 08:05:00 -4.23 -2.96 -532.112770 3 1 iter: 31 08:05:59 -4.51 -2.99 -532.115663 3 1 iter: 32 08:06:59 -4.57 -3.03 -532.108113 3 1 iter: 33 08:07:58 -4.77 -3.04 -532.138411 3 1 iter: 34 08:08:57 -4.99 -2.92 -532.121536 3 1 iter: 35 08:09:56 -4.87 -3.13 -532.109968 3 1 iter: 36 08:10:55 -5.08 -3.26 -532.108467 3 1 iter: 37 08:11:54 -5.15 -3.52 -532.115963 3 1 iter: 38 08:12:53 -5.57 -3.44 -532.112219 3 1 iter: 39 08:13:52 -5.91 -3.68 -532.113402 2 1 iter: 40 08:14:51 -6.34 -3.79 -532.111899 2 1 iter: 41 08:15:51 -6.06 -3.70 -532.114732 3 1 iter: 42 08:16:50 -5.99 -3.84 -532.115332 2 1 iter: 43 08:17:49 -6.32 -3.75 -532.114248 2 1 iter: 44 08:18:48 -6.35 -4.00 -532.113475 2 1 iter: 45 08:19:47 -7.00 -4.07 -532.114144 2 1 iter: 46 08:20:47 -6.88 -4.05 -532.113179 2 1 iter: 47 08:21:46 -6.98 -4.17 -532.113598 2 1 iter: 48 08:22:45 -7.19 -4.22 -532.113918 2 1 iter: 49 08:23:44 -7.03 -4.18 -532.113506 2 1 iter: 50 08:24:43 -7.19 -4.39 -532.113156 2 1 iter: 51 08:25:42 -7.26 -4.35 -532.114017 2 1 iter: 52 08:26:41 -7.49 -4.58 -532.113677 2 1 Converged after 52 iterations. Dipole moment: (-54.990108, -54.854142, -0.212634) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +412.518559 Potential: -577.224975 External: +0.000000 XC: -390.689969 Entropy (-ST): -1.791529 Local: +24.178472 -------------------------- Free energy: -533.009442 Extrapolated: -532.113677 Dipole-layer corrected work functions: 5.686471, 6.331584 eV Fermi level: -6.00903 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.11918 0.50036 0 337 -6.08020 0.44719 0 338 -5.98947 0.30084 0 339 -5.93459 0.21469 1 336 -6.09240 0.46476 1 337 -6.02155 0.35418 1 338 -5.99724 0.31370 1 339 -5.97293 0.27381 Gap: 0.024 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00033 -0.01509 -0.35169 1 O 0.00016 0.00721 0.49671 2 O -0.45930 -0.00220 -0.65664 3 O 0.45933 -0.00218 -0.65666 4 O 0.00063 0.00406 0.00309 5 O 0.00372 -0.32612 0.26687 6 O -0.02409 0.00813 -0.04212 7 O 0.02522 0.00915 -0.03893 8 O -0.01847 -0.32894 0.12507 9 O -0.00284 -0.01209 0.01374 10 O -0.00177 0.04331 -0.00853 11 O 0.00378 0.04125 -0.01328 12 O 0.00034 -0.27010 0.20307 13 O 0.37231 0.23645 0.30654 14 O 0.00032 -0.01367 -0.34962 15 O -0.00061 -0.00527 0.47965 16 O -0.45680 0.00311 -0.65831 17 O 0.45684 0.00303 -0.65833 18 O -0.00371 -0.00174 0.03045 19 O 0.00443 -0.05918 0.16911 20 O -0.02495 -0.00315 -0.04196 21 O 0.02512 -0.00425 -0.04073 22 O -0.00452 0.51538 1.29690 23 O -0.00445 0.04162 0.11047 24 O -0.03692 -0.01209 0.02835 25 O 0.03672 -0.01373 0.02523 26 O 1.03448 -0.23286 0.40649 27 O -1.03512 -0.24025 0.40700 28 O 0.00061 -0.05369 -0.41217 29 O 0.00052 0.00108 0.47468 30 O -0.45502 0.00049 -0.66135 31 O 0.45494 0.00055 -0.66142 32 O -0.00057 0.01072 0.01218 33 O 0.00463 0.03680 0.50990 34 O -0.02723 -0.00850 -0.03828 35 O 0.02723 -0.00825 -0.03823 36 O -0.00085 -0.60967 1.09258 37 O -0.00109 -0.07979 0.15379 38 O 0.04899 -0.00264 0.11201 39 O -0.05568 -0.00250 0.11072 40 O -0.00285 -1.04362 0.13568 41 O 0.14093 -0.05989 0.04562 42 O -0.13592 -0.05717 0.05185 43 O -0.00007 -0.00415 1.41093 44 O -0.00007 0.00460 1.40522 45 O -0.00013 -0.00220 1.40160 46 Ru 0.00017 0.00168 1.63437 47 Ru 0.00052 0.00054 -2.36598 48 Ru -0.00070 -0.02715 0.36869 49 Ru -0.00293 0.06040 -0.37897 50 Ru 0.00210 0.67919 -0.08385 51 Ru 0.00019 -0.00142 0.02201 52 Ru -0.00291 -0.07670 -0.26831 53 Ru -0.00514 -1.12694 -1.01178 54 Ru 0.00014 0.00392 1.64153 55 Ru 0.00012 0.00752 -2.35735 56 Ru 0.00243 -0.00364 0.36722 57 Ru -0.00250 0.13113 -0.25854 58 Ru -0.00003 0.19520 -0.11902 59 Ru -0.00082 -0.05333 -0.07644 60 Ru -0.00991 -0.70052 -1.16305 61 Ru 0.00022 -0.00075 1.66471 62 Ru 0.00003 -0.00621 -2.35763 63 Ru -0.00174 0.01868 0.42090 64 Ru -0.00285 -0.02656 -0.28346 65 Ru -0.00104 -0.22521 -0.60524 66 Ru -0.00222 -0.00085 -0.05647 67 Ru 0.00387 0.70486 -0.48915 68 O -0.01104 -0.08519 0.30661 69 O 0.00396 0.09091 0.87190 70 O -0.00509 -0.00335 0.22858 71 O -0.37546 0.23126 0.32484 72 Ti 0.00176 0.69854 -0.12932 73 Ti -0.00359 2.06845 -2.42825 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197623 -0.008505 20.171962 ( 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 -0.007355 0.073461 23.310802 ( 0.0000, 0.0000, 0.0000) 9 O 3.200418 0.008804 22.714034 ( 0.0000, 0.0000, 0.0000) 10 O 1.252812 1.553773 21.375738 ( 0.0000, 0.0000, 0.0000) 11 O 5.142825 1.553607 21.372572 ( 0.0000, 0.0000, 0.0000) 12 O -0.001060 0.015680 25.796804 ( 0.0000, 0.0000, 0.0000) 13 O 4.421974 1.554410 24.667224 ( 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 3.198820 3.113604 20.172725 ( 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 -0.007887 3.032803 23.325574 ( 0.0000, 0.0000, 0.0000) 23 O 3.200815 3.093823 22.711755 ( 0.0000, 0.0000, 0.0000) 24 O 1.240448 4.671709 21.426559 ( 0.0000, 0.0000, 0.0000) 25 O 5.155509 4.672820 21.424989 ( 0.0000, 0.0000, 0.0000) 26 O 4.432904 4.644459 24.608798 ( 0.0000, 0.0000, 0.0000) 27 O 1.954519 4.644628 24.603058 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197356 6.216392 20.183388 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002939 6.208456 23.432228 ( 0.0000, 0.0000, 0.0000) 37 O 3.198077 6.214468 22.725332 ( 0.0000, 0.0000, 0.0000) 38 O 1.242165 7.760319 21.427926 ( 0.0000, 0.0000, 0.0000) 39 O 5.154075 7.759576 21.426413 ( 0.0000, 0.0000, 0.0000) 40 O -0.002278 6.201054 25.959662 ( 0.0000, 0.0000, 0.0000) 41 O 4.419021 7.778527 24.610631 ( 0.0000, 0.0000, 0.0000) 42 O 1.967857 7.779410 24.605586 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000043 0.013090 21.415598 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198372 1.551362 21.445581 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193719 -0.007332 24.856764 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004546 1.536173 24.623341 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000197 3.104178 21.415101 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198609 4.657237 21.454931 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193857 3.099474 24.839818 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000539 6.213642 21.443456 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198697 7.774345 21.456885 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193459 6.222639 24.800568 ( 0.0000, 0.0000, 0.0000) 68 O 3.184405 6.193777 26.505851 ( 0.0000, 0.0000, 0.0000) 69 O 3.192541 3.119212 26.557779 ( 0.0000, 0.0000, 0.0000) 70 O 3.194037 -0.007362 26.555331 ( 0.0000, 0.0000, 0.0000) 71 O 1.966039 1.551960 24.648489 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002920 7.714399 24.865316 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002105 4.744332 24.836102 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:28:55 -1.82 +inf -532.617707 3 1 iter: 2 08:29:55 -1.94 -2.32 -555.082069 3 1 iter: 3 08:30:54 -2.12 -1.45 -532.729540 3 1 iter: 4 08:31:53 -2.87 -2.35 -532.597237 4 1 iter: 5 08:32:52 -3.54 -2.44 -532.436160 3 1 iter: 6 08:33:52 -3.70 -2.95 -532.395409 3 1 iter: 7 08:34:51 -4.29 -2.87 -532.401283 3 1 iter: 8 08:35:51 -3.97 -3.08 -532.407783 3 1 iter: 9 08:36:50 -4.09 -3.00 -532.395954 2 1 iter: 10 08:37:49 -4.37 -3.35 -532.406878 2 1 iter: 11 08:38:48 -4.49 -3.17 -532.394910 3 1 iter: 12 08:39:48 -4.67 -3.47 -532.386213 3 1 iter: 13 08:40:47 -5.02 -3.32 -532.391902 3 1 iter: 14 08:41:47 -5.17 -3.47 -532.396472 2 1 iter: 15 08:42:46 -5.40 -3.53 -532.392077 2 1 iter: 16 08:43:45 -5.81 -3.69 -532.394604 2 1 iter: 17 08:44:44 -6.21 -3.95 -532.393961 2 1 iter: 18 08:45:43 -5.95 -4.02 -532.391228 2 1 iter: 19 08:46:42 -6.24 -3.82 -532.393931 2 1 iter: 20 08:47:41 -6.41 -4.08 -532.393713 2 1 iter: 21 08:48:41 -6.50 -4.13 -532.393108 2 1 iter: 22 08:49:39 -6.54 -4.26 -532.393363 2 1 iter: 23 08:50:39 -6.86 -4.30 -532.394388 2 1 iter: 24 08:51:39 -7.05 -4.16 -532.393573 2 1 iter: 25 08:52:38 -7.27 -4.64 -532.393924 2 1 iter: 26 08:53:37 -7.67 -4.69 -532.393582 2 1 Converged after 26 iterations. Dipole moment: (-54.968643, -54.845385, -0.246009) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +410.993929 Potential: -576.051089 External: +0.000000 XC: -390.662784 Entropy (-ST): -1.790492 Local: +24.221609 -------------------------- Free energy: -533.288828 Extrapolated: -532.393582 Dipole-layer corrected work functions: 5.687159, 6.433529 eV Fermi level: -6.06034 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.16737 0.49642 0 337 -6.13101 0.44644 0 338 -6.04587 0.30924 0 339 -5.98599 0.21482 1 336 -6.14436 0.46567 1 337 -6.07442 0.35675 1 338 -6.05281 0.32078 1 339 -6.02596 0.27658 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00034 -0.01827 -0.34508 1 O 0.00014 0.00742 0.49991 2 O -0.45964 -0.00201 -0.66132 3 O 0.45970 -0.00200 -0.66132 4 O 0.00043 0.00846 0.00443 5 O 0.00389 -0.29001 0.26150 6 O -0.02473 0.00741 -0.03777 7 O 0.02584 0.00838 -0.03456 8 O -0.01798 -0.38250 0.13070 9 O -0.00313 -0.00294 0.04361 10 O 0.00387 0.08725 0.02163 11 O -0.00217 0.08578 0.01747 12 O 0.00131 -0.37658 0.20276 13 O 0.35517 0.08033 0.19821 14 O 0.00031 -0.00889 -0.34170 15 O -0.00056 -0.00539 0.48460 16 O -0.45702 0.00338 -0.66308 17 O 0.45709 0.00329 -0.66310 18 O -0.00338 -0.00152 0.01638 19 O 0.00421 -0.07061 0.15958 20 O -0.02664 -0.00195 -0.03797 21 O 0.02680 -0.00303 -0.03685 22 O -0.01670 0.39610 1.01228 23 O -0.00379 0.04773 0.12375 24 O -0.01897 -0.00279 0.01726 25 O 0.01870 -0.00463 0.01430 26 O 0.66723 -0.23470 0.35306 27 O -0.65362 -0.26425 0.35942 28 O 0.00064 -0.05199 -0.40514 29 O 0.00052 0.00179 0.47524 30 O -0.45496 0.00025 -0.66647 31 O 0.45487 0.00031 -0.66652 32 O -0.00061 0.00095 0.01500 33 O 0.00465 0.01994 0.49074 34 O -0.02769 -0.00927 -0.03583 35 O 0.02773 -0.00896 -0.03582 36 O -0.00955 -0.56735 0.81020 37 O -0.00112 -0.08956 0.14583 38 O -0.00741 0.00710 0.09106 39 O 0.00197 0.00680 0.08983 40 O 0.00235 -0.66527 0.02363 41 O 0.11572 -0.00465 0.00296 42 O -0.10865 -0.00210 0.00847 43 O -0.00007 -0.00504 1.41110 44 O -0.00007 0.00501 1.40453 45 O -0.00012 -0.00168 1.40039 46 Ru 0.00017 0.00007 1.62889 47 Ru 0.00050 0.00089 -2.37116 48 Ru -0.00064 -0.02570 0.36475 49 Ru -0.00303 0.05041 -0.36657 50 Ru 0.00086 0.39370 -0.14963 51 Ru 0.00028 -0.02306 -0.01753 52 Ru -0.00149 -0.02397 0.03331 53 Ru -0.00275 -0.87697 -0.93854 54 Ru 0.00016 0.00527 1.63544 55 Ru 0.00007 0.00801 -2.36179 56 Ru 0.00228 -0.00530 0.36710 57 Ru -0.00243 0.12418 -0.25454 58 Ru 0.00012 0.18208 0.05777 59 Ru -0.00107 -0.02899 -0.06189 60 Ru -0.00784 -0.27587 -0.10048 61 Ru 0.00021 -0.00059 1.65827 62 Ru 0.00005 -0.00762 -2.36319 63 Ru -0.00173 0.01865 0.41537 64 Ru -0.00289 -0.01224 -0.28670 65 Ru -0.00152 -0.07463 -0.50475 66 Ru -0.00238 0.00686 -0.04442 67 Ru 0.00327 0.29357 -0.01538 68 O -0.01445 -0.08284 -0.15759 69 O -0.01337 0.08708 -0.15084 70 O -0.01029 -0.00431 -0.03836 71 O -0.34439 0.09320 0.25091 72 Ti 0.00019 0.43706 0.15201 73 Ti -0.00215 2.13068 -2.13748 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197629 -0.008407 20.172016 ( 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 -0.007591 0.068603 23.312498 ( 0.0000, 0.0000, 0.0000) 9 O 3.200377 0.008740 22.714520 ( 0.0000, 0.0000, 0.0000) 10 O 1.252846 1.554790 21.375936 ( 0.0000, 0.0000, 0.0000) 11 O 5.142814 1.554604 21.372714 ( 0.0000, 0.0000, 0.0000) 12 O -0.001045 0.011051 25.799460 ( 0.0000, 0.0000, 0.0000) 13 O 4.426675 1.555907 24.670129 ( 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 3.198775 3.113583 20.172980 ( 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 -0.008071 3.038331 23.339644 ( 0.0000, 0.0000, 0.0000) 23 O 3.200763 3.094431 22.713338 ( 0.0000, 0.0000, 0.0000) 24 O 1.240148 4.671646 21.426816 ( 0.0000, 0.0000, 0.0000) 25 O 5.155805 4.672734 21.425207 ( 0.0000, 0.0000, 0.0000) 26 O 4.442690 4.641390 24.613575 ( 0.0000, 0.0000, 0.0000) 27 O 1.944871 4.641235 24.607902 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197348 6.216432 20.183576 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003040 6.200904 23.443645 ( 0.0000, 0.0000, 0.0000) 37 O 3.198062 6.213323 22.727265 ( 0.0000, 0.0000, 0.0000) 38 O 1.242229 7.760384 21.429179 ( 0.0000, 0.0000, 0.0000) 39 O 5.153937 7.759639 21.427649 ( 0.0000, 0.0000, 0.0000) 40 O -0.002263 6.191262 25.960291 ( 0.0000, 0.0000, 0.0000) 41 O 4.420609 7.778309 24.610792 ( 0.0000, 0.0000, 0.0000) 42 O 1.966356 7.779226 24.605820 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000058 0.019060 21.413825 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198375 1.551122 21.445464 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193695 -0.007796 24.856340 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004589 1.523974 24.610838 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000196 3.106600 21.415354 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198596 4.656788 21.454079 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193749 3.094650 24.835473 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000521 6.212235 21.436558 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198667 7.774413 21.456269 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193503 6.227656 24.799016 ( 0.0000, 0.0000, 0.0000) 68 O 3.184225 6.192686 26.505109 ( 0.0000, 0.0000, 0.0000) 69 O 3.192415 3.120363 26.558718 ( 0.0000, 0.0000, 0.0000) 70 O 3.193917 -0.007415 26.555589 ( 0.0000, 0.0000, 0.0000) 71 O 1.961440 1.553574 24.651986 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002913 7.720869 24.866505 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002137 4.772064 24.807275 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:55:50 -2.01 +inf -533.101998 4 1 iter: 2 08:56:50 -1.86 -2.34 -564.284371 32 1 iter: 3 08:57:49 -2.10 -1.41 -533.273584 4 1 iter: 4 08:58:48 -2.76 -2.20 -532.710569 4 1 iter: 5 08:59:47 -3.62 -2.74 -532.646036 3 1 iter: 6 09:00:46 -4.07 -2.99 -532.616138 3 1 iter: 7 09:01:46 -4.36 -3.01 -532.611973 2 1 iter: 8 09:02:45 -4.42 -2.94 -532.655134 3 1 iter: 9 09:03:43 -4.61 -2.57 -532.670622 2 1 iter: 10 09:04:42 -5.05 -2.52 -532.681109 2 1 iter: 11 09:05:41 -5.07 -2.50 -532.636903 2 1 iter: 12 09:06:40 -4.30 -2.62 -532.598831 3 1 iter: 13 09:07:39 -4.44 -3.27 -532.601239 2 1 iter: 14 09:08:39 -4.52 -3.30 -532.601525 3 1 iter: 15 09:09:38 -4.39 -3.39 -532.616048 2 1 iter: 16 09:10:37 -4.84 -3.17 -532.604663 2 1 iter: 17 09:11:36 -4.91 -3.48 -532.595323 3 1 iter: 18 09:12:35 -5.08 -3.24 -532.605136 3 1 iter: 19 09:13:34 -5.58 -3.56 -532.602258 2 1 iter: 20 09:14:33 -5.64 -3.84 -532.603692 2 1 iter: 21 09:15:32 -5.80 -3.75 -532.603471 2 1 iter: 22 09:16:31 -5.98 -4.00 -532.603048 2 1 iter: 23 09:17:30 -6.16 -4.09 -532.600412 2 1 iter: 24 09:18:29 -6.52 -3.96 -532.602994 2 1 iter: 25 09:19:29 -6.63 -4.19 -532.601807 2 1 iter: 26 09:20:28 -6.87 -4.05 -532.602566 2 1 iter: 27 09:21:27 -6.84 -4.26 -532.601927 2 1 iter: 28 09:22:26 -6.78 -4.23 -532.602715 2 1 iter: 29 09:23:25 -6.95 -4.48 -532.602243 2 1 iter: 30 09:24:24 -7.20 -4.55 -532.602532 2 1 iter: 31 09:25:23 -7.49 -4.52 -532.602686 2 1 Converged after 31 iterations. Dipole moment: (-54.936040, -54.580431, -0.259890) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +413.286679 Potential: -578.067435 External: +0.000000 XC: -391.164560 Entropy (-ST): -1.790976 Local: +24.238118 -------------------------- Free energy: -533.498174 Extrapolated: -532.602686 Dipole-layer corrected work functions: 5.686158, 6.474642 eV Fermi level: -6.08040 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18541 0.49386 0 337 -6.15028 0.44528 0 338 -6.06749 0.31185 0 339 -6.00656 0.21557 1 336 -6.16498 0.46646 1 337 -6.09626 0.35971 1 338 -6.07648 0.32681 1 339 -6.04706 0.27828 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00036 -0.02109 -0.34459 1 O 0.00013 0.00780 0.50217 2 O -0.45906 -0.00190 -0.65802 3 O 0.45914 -0.00190 -0.65802 4 O 0.00027 0.00989 0.00572 5 O 0.00397 -0.25878 0.25196 6 O -0.02519 0.00677 -0.03478 7 O 0.02629 0.00769 -0.03157 8 O -0.01404 -0.41402 0.12076 9 O -0.00351 0.00613 0.06173 10 O -0.00166 0.10957 0.05552 11 O 0.00289 0.10828 0.05177 12 O 0.00060 -0.45448 0.21507 13 O 0.32001 -0.01730 0.13250 14 O 0.00028 -0.00333 -0.33912 15 O -0.00052 -0.00548 0.48755 16 O -0.45658 0.00348 -0.66007 17 O 0.45665 0.00339 -0.66008 18 O -0.00311 -0.00169 0.00971 19 O 0.00406 -0.07421 0.16231 20 O -0.02777 -0.00069 -0.03520 21 O 0.02793 -0.00175 -0.03419 22 O 0.01860 0.24459 0.75307 23 O -0.00322 0.04957 0.11827 24 O -0.00249 0.00644 0.01324 25 O 0.00197 0.00445 0.01034 26 O 0.37529 -0.27381 0.35832 27 O -0.35188 -0.29112 0.34794 28 O 0.00067 -0.04951 -0.40221 29 O 0.00052 0.00215 0.47525 30 O -0.45419 0.00003 -0.66353 31 O 0.45410 0.00010 -0.66356 32 O -0.00060 -0.00413 0.01681 33 O 0.00475 0.00912 0.47497 34 O -0.02763 -0.01000 -0.03393 35 O 0.02767 -0.00964 -0.03396 36 O -0.00457 -0.50439 0.57215 37 O -0.00107 -0.09909 0.14219 38 O -0.03914 0.01000 0.07868 39 O 0.03441 0.00972 0.07733 40 O 0.00529 -0.37258 0.04290 41 O 0.08226 0.01825 -0.01120 42 O -0.07178 0.02056 -0.00484 43 O -0.00008 -0.00561 1.41427 44 O -0.00007 0.00535 1.40720 45 O -0.00011 -0.00135 1.40269 46 Ru 0.00017 -0.00159 1.62850 47 Ru 0.00048 0.00107 -2.36955 48 Ru -0.00061 -0.02485 0.35705 49 Ru -0.00308 0.04589 -0.35513 50 Ru -0.00002 0.18879 -0.16005 51 Ru 0.00037 -0.01759 -0.01834 52 Ru 0.00018 0.00234 0.08289 53 Ru -0.00159 -0.67619 -0.88387 54 Ru 0.00018 0.00646 1.63406 55 Ru 0.00002 0.00857 -2.35945 56 Ru 0.00214 -0.00688 0.36396 57 Ru -0.00238 0.11233 -0.25134 58 Ru -0.00004 0.15566 0.15655 59 Ru -0.00130 -0.02062 -0.02105 60 Ru -0.00248 -0.01198 0.14204 61 Ru 0.00021 -0.00032 1.65686 62 Ru 0.00005 -0.00882 -2.36175 63 Ru -0.00172 0.01865 0.40814 64 Ru -0.00291 -0.00299 -0.29140 65 Ru -0.00208 0.03397 -0.44999 66 Ru -0.00261 0.00816 -0.01317 67 Ru 0.00392 0.05480 0.06156 68 O -0.00976 -0.09479 -0.22380 69 O -0.01238 0.08526 -0.35302 70 O -0.00955 -0.00010 -0.06267 71 O -0.28523 0.00525 0.21705 72 Ti 0.00031 0.33890 0.33211 73 Ti -0.00637 2.06895 -2.16787 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197634 -0.008296 20.172084 ( 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 -0.007785 0.063437 23.314078 ( 0.0000, 0.0000, 0.0000) 9 O 3.200333 0.008768 22.715181 ( 0.0000, 0.0000, 0.0000) 10 O 1.252813 1.556017 21.376485 ( 0.0000, 0.0000, 0.0000) 11 O 5.142865 1.555811 21.373211 ( 0.0000, 0.0000, 0.0000) 12 O -0.001040 0.005643 25.802260 ( 0.0000, 0.0000, 0.0000) 13 O 4.431003 1.556461 24.672406 ( 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 3.198732 3.113560 20.173174 ( 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 -0.007844 3.042276 23.351094 ( 0.0000, 0.0000, 0.0000) 23 O 3.200717 3.095054 22.714847 ( 0.0000, 0.0000, 0.0000) 24 O 1.240016 4.671678 21.427040 ( 0.0000, 0.0000, 0.0000) 25 O 5.155931 4.672741 21.425392 ( 0.0000, 0.0000, 0.0000) 26 O 4.449564 4.637877 24.618472 ( 0.0000, 0.0000, 0.0000) 27 O 1.938231 4.637558 24.612671 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197340 6.216425 20.183782 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003075 6.194010 23.452675 ( 0.0000, 0.0000, 0.0000) 37 O 3.198048 6.212078 22.729168 ( 0.0000, 0.0000, 0.0000) 38 O 1.241992 7.760472 21.430314 ( 0.0000, 0.0000, 0.0000) 39 O 5.154106 7.759725 21.428767 ( 0.0000, 0.0000, 0.0000) 40 O -0.002219 6.184379 25.961253 ( 0.0000, 0.0000, 0.0000) 41 O 4.421846 7.778293 24.610836 ( 0.0000, 0.0000, 0.0000) 42 O 1.965242 7.779241 24.605949 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000064 0.023013 21.412000 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198380 1.550965 21.445379 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193689 -0.008018 24.856170 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004621 1.513773 24.598863 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000197 3.108741 21.416543 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198580 4.656408 21.453672 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193698 3.092370 24.832782 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000496 6.211901 21.430168 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198634 7.774488 21.455993 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193556 6.230401 24.797850 ( 0.0000, 0.0000, 0.0000) 68 O 3.184102 6.191455 26.504092 ( 0.0000, 0.0000, 0.0000) 69 O 3.192318 3.121499 26.558415 ( 0.0000, 0.0000, 0.0000) 70 O 3.193811 -0.007421 26.555845 ( 0.0000, 0.0000, 0.0000) 71 O 1.957471 1.554337 24.655181 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002903 7.726505 24.869445 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002219 4.799072 24.777770 ( 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 09:27:36 -2.07 +inf -533.025530 4 1 iter: 2 09:28:35 -2.25 -2.51 -544.204895 4 1 iter: 3 09:29:34 -2.46 -1.58 -533.478276 4 1 iter: 4 09:30:33 -3.09 -2.20 -532.839378 3 1 iter: 5 09:31:33 -3.83 -2.90 -532.819529 3 1 iter: 6 09:32:32 -4.21 -2.98 -532.782962 3 1 iter: 7 09:33:31 -4.49 -3.08 -532.782968 2 1 iter: 8 09:34:30 -4.61 -2.93 -532.797577 3 1 iter: 9 09:35:30 -4.33 -3.16 -532.783961 3 1 iter: 10 09:36:29 -4.46 -3.32 -532.788724 3 1 iter: 11 09:37:28 -4.56 -3.33 -532.778909 3 1 iter: 12 09:38:28 -4.90 -3.66 -532.778743 2 1 iter: 13 09:39:27 -5.41 -3.77 -532.781806 2 1 iter: 14 09:40:26 -5.24 -3.53 -532.776523 2 1 iter: 15 09:41:26 -5.29 -3.21 -532.778091 2 1 iter: 16 09:42:25 -5.53 -3.75 -532.778487 2 1 iter: 17 09:43:24 -6.17 -3.98 -532.778212 2 1 iter: 18 09:44:23 -6.32 -3.89 -532.779829 2 1 iter: 19 09:45:22 -6.48 -4.10 -532.778625 2 1 iter: 20 09:46:21 -6.74 -4.03 -532.778401 2 1 iter: 21 09:47:21 -6.61 -4.03 -532.779038 2 1 iter: 22 09:48:20 -6.65 -4.40 -532.779064 2 1 iter: 23 09:49:19 -6.83 -4.29 -532.778408 2 1 iter: 24 09:50:18 -7.09 -4.40 -532.779128 2 1 iter: 25 09:51:18 -7.34 -4.54 -532.778750 2 1 iter: 26 09:52:17 -7.32 -4.60 -532.778772 2 1 iter: 27 09:53:16 -7.67 -4.70 -532.778784 2 1 Converged after 27 iterations. Dipole moment: (-54.931035, -54.122142, -0.272252) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.506516 Potential: -579.958151 External: +0.000000 XC: -391.676862 Entropy (-ST): -1.792184 Local: +24.245805 -------------------------- Free energy: -533.674876 Extrapolated: -532.778784 Dipole-layer corrected work functions: 5.686124, 6.512112 eV Fermi level: -6.09912 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.20367 0.49327 0 337 -6.16820 0.44410 0 338 -6.08689 0.31298 0 339 -6.02548 0.21586 1 336 -6.18383 0.46664 1 337 -6.11634 0.36196 1 338 -6.09806 0.33157 1 339 -6.06651 0.27947 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00034 -0.02319 -0.34507 1 O 0.00012 0.00888 0.50498 2 O -0.45974 -0.00176 -0.65868 3 O 0.45983 -0.00177 -0.65868 4 O 0.00012 0.01166 0.00862 5 O 0.00406 -0.23087 0.24356 6 O -0.02589 0.00624 -0.03477 7 O 0.02696 0.00710 -0.03159 8 O -0.00944 -0.42422 0.12464 9 O -0.00409 0.01165 0.06889 10 O -0.00789 0.11427 0.07543 11 O 0.00885 0.11303 0.07200 12 O -0.00031 -0.50198 0.24005 13 O 0.28436 -0.07309 0.08598 14 O 0.00026 0.00271 -0.33790 15 O -0.00049 -0.00613 0.49038 16 O -0.45741 0.00309 -0.66105 17 O 0.45749 0.00300 -0.66106 18 O -0.00295 -0.00164 0.00389 19 O 0.00383 -0.06966 0.17344 20 O -0.02909 0.00020 -0.03540 21 O 0.02925 -0.00082 -0.03450 22 O 0.01774 0.13494 0.62257 23 O -0.00315 0.04828 0.11318 24 O 0.00507 0.01598 0.00636 25 O -0.00582 0.01362 0.00392 26 O 0.14725 -0.28979 0.31521 27 O -0.14012 -0.30670 0.31547 28 O 0.00067 -0.04647 -0.40053 29 O 0.00052 0.00222 0.47611 30 O -0.45486 0.00016 -0.66451 31 O 0.45477 0.00023 -0.66453 32 O -0.00055 -0.00629 0.01832 33 O 0.00484 0.00231 0.46668 34 O -0.02825 -0.01049 -0.03431 35 O 0.02830 -0.01010 -0.03437 36 O -0.00053 -0.40381 0.34689 37 O -0.00066 -0.10522 0.13981 38 O -0.04863 0.00966 0.05952 39 O 0.04424 0.00965 0.05863 40 O -0.00075 -0.11995 0.03899 41 O 0.05148 0.02548 -0.02444 42 O -0.03756 0.02769 -0.01719 43 O -0.00009 -0.00518 1.41176 44 O -0.00007 0.00496 1.40446 45 O -0.00010 -0.00121 1.39948 46 Ru 0.00017 -0.00228 1.62966 47 Ru 0.00048 0.00125 -2.37420 48 Ru -0.00057 -0.02373 0.34947 49 Ru -0.00301 0.04365 -0.34695 50 Ru -0.00068 0.05117 -0.16330 51 Ru 0.00025 -0.01310 -0.02193 52 Ru 0.00274 0.00900 0.11657 53 Ru 0.00172 -0.50411 -0.81374 54 Ru 0.00019 0.00679 1.63447 55 Ru -0.00001 0.00837 -2.36277 56 Ru 0.00203 -0.00842 0.35993 57 Ru -0.00229 0.09472 -0.25076 58 Ru 0.00067 0.12702 0.18027 59 Ru -0.00187 -0.01281 0.00267 60 Ru 0.00255 0.13869 0.28728 61 Ru 0.00020 -0.00031 1.65708 62 Ru 0.00005 -0.00919 -2.36556 63 Ru -0.00171 0.01842 0.40161 64 Ru -0.00287 0.00614 -0.29945 65 Ru -0.00241 0.09068 -0.44550 66 Ru -0.00272 0.01020 0.00744 67 Ru 0.00463 -0.08004 0.10758 68 O -0.00441 -0.10107 -0.25789 69 O -0.00866 0.07791 -0.45423 70 O -0.00886 0.00232 -0.08014 71 O -0.26430 -0.04471 0.19440 72 Ti 0.00005 0.29745 0.48428 73 Ti -0.00632 1.89960 -1.96782 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197637 -0.008156 20.172196 ( 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 -0.007937 0.057737 23.315869 ( 0.0000, 0.0000, 0.0000) 9 O 3.200277 0.008859 22.715961 ( 0.0000, 0.0000, 0.0000) 10 O 1.252696 1.557366 21.377297 ( 0.0000, 0.0000, 0.0000) 11 O 5.143000 1.557139 21.373970 ( 0.0000, 0.0000, 0.0000) 12 O -0.001046 -0.000749 25.805643 ( 0.0000, 0.0000, 0.0000) 13 O 4.435282 1.556502 24.674382 ( 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 3.198688 3.113536 20.173319 ( 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 -0.007662 3.045327 23.362273 ( 0.0000, 0.0000, 0.0000) 23 O 3.200667 3.095710 22.716425 ( 0.0000, 0.0000, 0.0000) 24 O 1.239945 4.671828 21.427198 ( 0.0000, 0.0000, 0.0000) 25 O 5.155993 4.672858 21.425514 ( 0.0000, 0.0000, 0.0000) 26 O 4.454468 4.633889 24.623213 ( 0.0000, 0.0000, 0.0000) 27 O 1.933331 4.633386 24.617447 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197333 6.216399 20.184024 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003061 6.187794 23.459845 ( 0.0000, 0.0000, 0.0000) 37 O 3.198039 6.210655 22.731216 ( 0.0000, 0.0000, 0.0000) 38 O 1.241673 7.760555 21.431310 ( 0.0000, 0.0000, 0.0000) 39 O 5.154353 7.759809 21.429751 ( 0.0000, 0.0000, 0.0000) 40 O -0.002263 6.179806 25.962256 ( 0.0000, 0.0000, 0.0000) 41 O 4.422826 7.778318 24.610737 ( 0.0000, 0.0000, 0.0000) 42 O 1.964439 7.779300 24.605954 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000063 0.025833 21.410007 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198383 1.550856 21.445251 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193715 -0.008229 24.856260 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004612 1.504650 24.586680 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000187 3.110719 21.417942 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198556 4.656081 21.453490 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193705 3.091407 24.831086 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000466 6.212097 21.423137 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198596 7.774593 21.455926 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193622 6.232046 24.796918 ( 0.0000, 0.0000, 0.0000) 68 O 3.184036 6.190044 26.502790 ( 0.0000, 0.0000, 0.0000) 69 O 3.192270 3.122639 26.557385 ( 0.0000, 0.0000, 0.0000) 70 O 3.193705 -0.007399 26.556020 ( 0.0000, 0.0000, 0.0000) 71 O 1.953330 1.554664 24.658428 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002895 7.732326 24.874386 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002300 4.826198 24.748373 ( 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 09:55:29 -2.08 +inf -533.730603 4 1 iter: 2 09:56:29 -1.64 -2.21 -588.942419 35 1 iter: 3 09:57:28 -1.87 -1.29 -533.512222 36 1 iter: 4 09:58:28 -2.61 -2.23 -533.145373 4 1 iter: 5 09:59:27 -3.40 -2.56 -532.997180 4 1 iter: 6 10:00:26 -3.89 -2.90 -532.957539 2 1 iter: 7 10:01:25 -4.27 -2.87 -532.951098 2 1 iter: 8 10:02:25 -4.15 -2.85 -533.074558 3 1 iter: 9 10:03:24 -4.34 -2.40 -533.140964 2 1 iter: 10 10:04:23 -4.79 -2.33 -533.159355 2 1 iter: 11 10:05:22 -5.06 -2.31 -533.109372 3 1 iter: 12 10:06:21 -4.57 -2.35 -533.009337 3 1 iter: 13 10:07:21 -4.03 -2.51 -532.933521 3 1 iter: 14 10:08:20 -4.08 -2.79 -532.981866 2 1 iter: 15 10:09:19 -4.49 -2.57 -533.015366 2 1 iter: 16 10:10:18 -4.88 -2.49 -533.008775 2 1 iter: 17 10:11:18 -5.04 -2.50 -532.970462 3 1 iter: 18 10:12:18 -4.94 -2.58 -532.957990 3 1 iter: 19 10:13:18 -5.02 -2.64 -532.954209 3 1 iter: 20 10:14:17 -4.42 -2.65 -532.922896 2 1 iter: 21 10:15:16 -4.60 -3.28 -532.929656 2 1 iter: 22 10:16:16 -4.63 -2.89 -532.923194 2 1 iter: 23 10:17:15 -4.41 -3.33 -532.923473 3 1 iter: 24 10:18:14 -4.83 -3.51 -532.924507 2 1 iter: 25 10:19:13 -4.92 -3.48 -532.928457 2 1 iter: 26 10:20:12 -5.34 -3.61 -532.929404 2 1 iter: 27 10:21:11 -5.62 -3.49 -532.924240 2 1 iter: 28 10:22:10 -5.36 -3.51 -532.927396 3 1 iter: 29 10:23:10 -5.48 -3.94 -532.925289 2 1 iter: 30 10:24:09 -5.99 -3.99 -532.925489 2 1 iter: 31 10:25:09 -6.36 -3.86 -532.925433 2 1 iter: 32 10:26:08 -6.44 -4.05 -532.926739 2 1 iter: 33 10:27:07 -6.47 -4.01 -532.925207 2 1 iter: 34 10:28:07 -6.72 -4.15 -532.926104 2 1 iter: 35 10:29:06 -6.89 -4.29 -532.926139 2 1 iter: 36 10:30:05 -6.76 -4.25 -532.926573 2 1 iter: 37 10:31:04 -6.86 -4.32 -532.926465 2 1 iter: 38 10:32:03 -6.81 -4.32 -532.926965 2 1 iter: 39 10:33:02 -6.65 -4.20 -532.924367 2 1 iter: 40 10:34:01 -6.56 -3.98 -532.926627 2 1 iter: 41 10:35:00 -7.28 -4.44 -532.926396 2 1 iter: 42 10:36:00 -7.42 -4.51 -532.926025 2 1 Converged after 42 iterations. Dipole moment: (-54.922164, -53.470514, -0.284075) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +418.069603 Potential: -582.120169 External: +0.000000 XC: -392.232500 Entropy (-ST): -1.791075 Local: +24.252578 -------------------------- Free energy: -533.821562 Extrapolated: -532.926025 Dipole-layer corrected work functions: 5.685859, 6.547717 eV Fermi level: -6.11679 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.22216 0.49432 0 337 -6.18567 0.44380 0 338 -6.10448 0.31285 0 339 -6.04338 0.21620 1 336 -6.20183 0.46711 1 337 -6.13539 0.36424 1 338 -6.11797 0.33531 1 339 -6.08461 0.28015 No gap Forces in eV/Ang: 0 O 0.00033 -0.02406 -0.34424 1 O 0.00011 0.00914 0.50867 2 O -0.45958 -0.00168 -0.65785 3 O 0.45967 -0.00170 -0.65784 4 O -0.00000 0.01230 0.01177 5 O 0.00410 -0.20526 0.23214 6 O -0.02602 0.00559 -0.03348 7 O 0.02706 0.00639 -0.03036 8 O -0.01146 -0.43735 0.09566 9 O -0.00483 0.01748 0.07041 10 O -0.01336 0.11468 0.09676 11 O 0.01432 0.11305 0.09289 12 O -0.00043 -0.47051 0.26295 13 O 0.23440 -0.11175 0.04268 14 O 0.00023 0.00836 -0.33597 15 O -0.00047 -0.00615 0.49385 16 O -0.45737 0.00332 -0.66061 17 O 0.45745 0.00322 -0.66061 18 O -0.00277 -0.00214 -0.00117 19 O 0.00370 -0.05888 0.18859 20 O -0.02953 0.00151 -0.03429 21 O 0.02969 0.00053 -0.03349 22 O 0.00840 0.06159 0.50624 23 O -0.00366 0.04158 0.10072 24 O 0.01367 0.02289 0.00011 25 O -0.01469 0.02015 -0.00175 26 O -0.03799 -0.28212 0.26117 27 O 0.02386 -0.30388 0.27241 28 O 0.00067 -0.04292 -0.39737 29 O 0.00051 0.00233 0.47805 30 O -0.45472 -0.00031 -0.66390 31 O 0.45463 -0.00024 -0.66392 32 O -0.00045 -0.00721 0.01947 33 O 0.00487 -0.00189 0.44336 34 O -0.02846 -0.01128 -0.03319 35 O 0.02851 -0.01086 -0.03329 36 O 0.00024 -0.17748 0.00317 37 O -0.00045 -0.11006 0.12846 38 O -0.05450 0.01079 0.04167 39 O 0.05042 0.01110 0.04139 40 O -0.00634 0.09703 0.03904 41 O 0.02196 0.02935 -0.03780 42 O -0.00545 0.03135 -0.02983 43 O -0.00009 -0.00561 1.40839 44 O -0.00007 0.00544 1.40098 45 O -0.00008 -0.00097 1.39563 46 Ru 0.00016 -0.00380 1.62916 47 Ru 0.00046 0.00125 -2.37564 48 Ru -0.00053 -0.02367 0.34343 49 Ru -0.00293 0.04112 -0.33803 50 Ru -0.00110 -0.05701 -0.14210 51 Ru 0.00016 -0.00507 -0.01500 52 Ru 0.00360 0.01216 0.14313 53 Ru 0.00149 -0.38740 -0.72316 54 Ru 0.00019 0.00780 1.63330 55 Ru -0.00003 0.00915 -2.36390 56 Ru 0.00193 -0.00902 0.35702 57 Ru -0.00220 0.07512 -0.25152 58 Ru 0.00071 0.08728 0.20003 59 Ru -0.00223 -0.00484 0.02704 60 Ru 0.00510 0.23505 0.38948 61 Ru 0.00019 -0.00025 1.65570 62 Ru 0.00004 -0.01039 -2.36728 63 Ru -0.00168 0.01818 0.39649 64 Ru -0.00279 0.01336 -0.30803 65 Ru -0.00261 0.13894 -0.42988 66 Ru -0.00307 0.00953 0.03086 67 Ru 0.00412 -0.18626 0.14493 68 O 0.00148 -0.09884 -0.27214 69 O -0.00325 0.06003 -0.50231 70 O -0.00762 0.00520 -0.09023 71 O -0.22856 -0.08938 0.15231 72 Ti 0.00081 0.27699 0.60455 73 Ti -0.00664 1.51094 -1.59153 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197639 -0.007978 20.172377 ( 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 -0.008165 0.050658 23.317572 ( 0.0000, 0.0000, 0.0000) 9 O 3.200199 0.009048 22.716907 ( 0.0000, 0.0000, 0.0000) 10 O 1.252480 1.558985 21.378572 ( 0.0000, 0.0000, 0.0000) 11 O 5.143237 1.558726 21.375172 ( 0.0000, 0.0000, 0.0000) 12 O -0.001053 -0.007852 25.810062 ( 0.0000, 0.0000, 0.0000) 13 O 4.439730 1.556067 24.676179 ( 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 3.198636 3.113500 20.173426 ( 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 -0.007630 3.048108 23.374296 ( 0.0000, 0.0000, 0.0000) 23 O 3.200598 3.096396 22.718147 ( 0.0000, 0.0000, 0.0000) 24 O 1.239974 4.672101 21.427299 ( 0.0000, 0.0000, 0.0000) 25 O 5.155948 4.673087 21.425581 ( 0.0000, 0.0000, 0.0000) 26 O 4.457930 4.629246 24.628120 ( 0.0000, 0.0000, 0.0000) 27 O 1.929544 4.628424 24.622578 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197325 6.216359 20.184333 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003045 6.183751 23.463436 ( 0.0000, 0.0000, 0.0000) 37 O 3.198030 6.208870 22.733517 ( 0.0000, 0.0000, 0.0000) 38 O 1.241227 7.760673 21.432261 ( 0.0000, 0.0000, 0.0000) 39 O 5.154718 7.759934 21.430696 ( 0.0000, 0.0000, 0.0000) 40 O -0.002400 6.177227 25.963438 ( 0.0000, 0.0000, 0.0000) 41 O 4.423604 7.778389 24.610425 ( 0.0000, 0.0000, 0.0000) 42 O 1.963909 7.779408 24.605777 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000057 0.027827 21.407941 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198385 1.550840 21.445207 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193755 -0.008458 24.856762 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004611 1.495114 24.573269 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000176 3.112531 21.419860 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198521 4.655800 21.453595 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193742 3.091418 24.830451 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000427 6.212962 21.414840 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198546 7.774707 21.456168 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193693 6.232657 24.796345 ( 0.0000, 0.0000, 0.0000) 68 O 3.184040 6.188394 26.501008 ( 0.0000, 0.0000, 0.0000) 69 O 3.192290 3.123739 26.555507 ( 0.0000, 0.0000, 0.0000) 70 O 3.193595 -0.007333 26.556067 ( 0.0000, 0.0000, 0.0000) 71 O 1.948818 1.554463 24.661725 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002874 7.739144 24.881984 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002400 4.853027 24.718705 ( 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 10:38:09 -2.05 +inf -533.924837 4 1 iter: 2 10:39:09 -1.60 -2.19 -594.199141 35 1 iter: 3 10:40:08 -1.82 -1.28 -533.603368 36 1 iter: 4 10:41:08 -2.59 -2.25 -533.271295 4 1 iter: 5 10:42:07 -3.32 -2.56 -533.118212 4 1 iter: 6 10:43:06 -3.84 -2.88 -533.083747 3 1 iter: 7 10:44:05 -4.21 -2.84 -533.075814 3 1 iter: 8 10:45:04 -4.15 -2.82 -533.208943 3 1 iter: 9 10:46:03 -4.40 -2.39 -533.260594 2 1 iter: 10 10:47:02 -4.74 -2.33 -533.279550 2 1 iter: 11 10:48:02 -4.97 -2.31 -533.224730 3 1 iter: 12 10:49:01 -4.32 -2.36 -533.076942 3 1 iter: 13 10:50:00 -3.91 -2.67 -533.041790 3 1 iter: 14 10:51:00 -4.37 -3.13 -533.061504 3 1 iter: 15 10:51:59 -4.24 -2.77 -533.044538 3 1 iter: 16 10:52:58 -4.44 -3.44 -533.047894 3 1 iter: 17 10:53:58 -4.73 -3.38 -533.044271 3 1 iter: 18 10:54:57 -5.00 -3.32 -533.046484 3 1 iter: 19 10:55:57 -5.25 -3.47 -533.046808 2 1 iter: 20 10:56:56 -5.56 -3.61 -533.051507 3 1 iter: 21 10:57:55 -5.79 -3.79 -533.048174 2 1 iter: 22 10:58:54 -5.50 -3.62 -533.049306 2 1 iter: 23 10:59:53 -5.91 -4.04 -533.047547 2 1 iter: 24 11:00:53 -6.48 -3.61 -533.048423 2 1 iter: 25 11:01:52 -6.59 -3.81 -533.048698 2 1 iter: 26 11:02:51 -6.34 -4.03 -533.049200 2 1 iter: 27 11:03:51 -6.35 -4.24 -533.050019 2 1 iter: 28 11:04:50 -6.77 -4.46 -533.049844 2 1 iter: 29 11:05:49 -7.13 -4.39 -533.049015 2 1 iter: 30 11:06:48 -6.88 -4.15 -533.049842 2 1 iter: 31 11:07:48 -6.96 -4.63 -533.050064 2 1 iter: 32 11:08:47 -7.32 -4.47 -533.049753 2 1 iter: 33 11:09:46 -7.58 -4.80 -533.049945 2 1 Converged after 33 iterations. Dipole moment: (-54.892446, -52.612269, -0.295001) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.891856 Potential: -584.487089 External: +0.000000 XC: -392.810604 Entropy (-ST): -1.788748 Local: +24.250267 -------------------------- Free energy: -533.944319 Extrapolated: -533.049945 Dipole-layer corrected work functions: 5.685505, 6.580514 eV Fermi level: -6.13301 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24076 0.49735 0 337 -6.20237 0.44451 0 338 -6.11990 0.31151 0 339 -6.05969 0.21633 1 336 -6.21859 0.46785 1 337 -6.15268 0.36601 1 338 -6.13604 0.33839 1 339 -6.10113 0.28065 No gap Forces in eV/Ang: 0 O 0.00032 -0.02332 -0.34448 1 O 0.00011 0.00939 0.51025 2 O -0.45918 -0.00162 -0.65737 3 O 0.45929 -0.00164 -0.65736 4 O -0.00011 0.01292 0.01826 5 O 0.00414 -0.17979 0.22015 6 O -0.02594 0.00487 -0.03199 7 O 0.02695 0.00562 -0.02891 8 O -0.01272 -0.46989 0.04699 9 O -0.00544 0.02124 0.06730 10 O -0.01818 0.10708 0.11422 11 O 0.01987 0.10397 0.11003 12 O -0.00279 -0.39189 0.27459 13 O 0.19090 -0.13353 0.00208 14 O 0.00020 0.01358 -0.33493 15 O -0.00044 -0.00620 0.49492 16 O -0.45701 0.00356 -0.66053 17 O 0.45709 0.00345 -0.66053 18 O -0.00263 -0.00236 -0.00391 19 O 0.00370 -0.04238 0.20955 20 O -0.02975 0.00257 -0.03310 21 O 0.02992 0.00160 -0.03238 22 O 0.00148 0.01526 0.41407 23 O -0.00508 0.03287 0.08726 24 O 0.01359 0.02712 -0.00620 25 O -0.01502 0.02414 -0.00752 26 O -0.14938 -0.24959 0.21515 27 O 0.13031 -0.26795 0.21460 28 O 0.00068 -0.03894 -0.39589 29 O 0.00050 0.00237 0.47849 30 O -0.45428 -0.00080 -0.66359 31 O 0.45420 -0.00073 -0.66360 32 O -0.00033 -0.00671 0.02116 33 O 0.00485 -0.00336 0.41075 34 O -0.02860 -0.01173 -0.03182 35 O 0.02864 -0.01129 -0.03196 36 O -0.00326 0.13233 -0.38255 37 O -0.00076 -0.11190 0.11408 38 O -0.04859 0.01430 0.01370 39 O 0.04465 0.01469 0.01349 40 O -0.00738 0.25928 0.01685 41 O -0.00770 0.02815 -0.04672 42 O 0.02508 0.03047 -0.03815 43 O -0.00009 -0.00593 1.41113 44 O -0.00007 0.00585 1.40381 45 O -0.00006 -0.00064 1.39756 46 Ru 0.00016 -0.00527 1.62733 47 Ru 0.00043 0.00126 -2.37645 48 Ru -0.00050 -0.02417 0.33965 49 Ru -0.00287 0.03928 -0.32907 50 Ru -0.00155 -0.14194 -0.12017 51 Ru 0.00008 0.00278 -0.00600 52 Ru 0.00360 0.00015 0.15242 53 Ru -0.00036 -0.25583 -0.60093 54 Ru 0.00020 0.00865 1.63099 55 Ru -0.00005 0.00991 -2.36444 56 Ru 0.00181 -0.00889 0.35562 57 Ru -0.00215 0.05008 -0.25531 58 Ru 0.00041 0.05134 0.20461 59 Ru -0.00245 0.00161 0.04896 60 Ru 0.00435 0.28336 0.43636 61 Ru 0.00018 -0.00025 1.65306 62 Ru 0.00003 -0.01159 -2.36850 63 Ru -0.00164 0.01770 0.39382 64 Ru -0.00273 0.02138 -0.32008 65 Ru -0.00270 0.16169 -0.40870 66 Ru -0.00337 0.00898 0.05373 67 Ru 0.00291 -0.25495 0.15421 68 O 0.00622 -0.09492 -0.25476 69 O 0.00291 0.03938 -0.48711 70 O -0.00602 0.00797 -0.08264 71 O -0.18757 -0.11679 0.10702 72 Ti 0.00467 0.22928 0.67015 73 Ti -0.00639 1.08947 -1.24180 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197640 -0.007754 20.172695 ( 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 -0.008463 0.041617 23.318856 ( 0.0000, 0.0000, 0.0000) 9 O 3.200096 0.009326 22.717995 ( 0.0000, 0.0000, 0.0000) 10 O 1.252159 1.560819 21.380351 ( 0.0000, 0.0000, 0.0000) 11 O 5.143595 1.560498 21.376859 ( 0.0000, 0.0000, 0.0000) 12 O -0.001098 -0.015121 25.815516 ( 0.0000, 0.0000, 0.0000) 13 O 4.444464 1.555239 24.677738 ( 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 3.198576 3.113452 20.173515 ( 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 -0.007715 3.050882 23.387459 ( 0.0000, 0.0000, 0.0000) 23 O 3.200491 3.097089 22.720027 ( 0.0000, 0.0000, 0.0000) 24 O 1.239995 4.672484 21.427327 ( 0.0000, 0.0000, 0.0000) 25 O 5.155903 4.673413 21.425574 ( 0.0000, 0.0000, 0.0000) 26 O 4.460616 4.624216 24.633338 ( 0.0000, 0.0000, 0.0000) 27 O 1.926429 4.623054 24.627861 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197317 6.216319 20.184729 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003094 6.183621 23.461969 ( 0.0000, 0.0000, 0.0000) 37 O 3.198014 6.206701 22.736062 ( 0.0000, 0.0000, 0.0000) 38 O 1.240783 7.760876 21.432979 ( 0.0000, 0.0000, 0.0000) 39 O 5.155064 7.760145 21.431407 ( 0.0000, 0.0000, 0.0000) 40 O -0.002569 6.176384 25.964431 ( 0.0000, 0.0000, 0.0000) 41 O 4.424116 7.778465 24.609913 ( 0.0000, 0.0000, 0.0000) 42 O 1.963703 7.779534 24.605434 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000043 0.029017 21.405765 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198386 1.550922 21.445277 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193801 -0.008922 24.857603 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004642 1.485550 24.558984 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000168 3.114197 21.422255 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198477 4.655561 21.454022 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193766 3.092092 24.830686 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000380 6.214305 21.405215 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198481 7.774837 21.456782 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193757 6.232387 24.795952 ( 0.0000, 0.0000, 0.0000) 68 O 3.184107 6.186483 26.498970 ( 0.0000, 0.0000, 0.0000) 69 O 3.192395 3.124749 26.553168 ( 0.0000, 0.0000, 0.0000) 70 O 3.193483 -0.007217 26.556138 ( 0.0000, 0.0000, 0.0000) 71 O 1.943994 1.553831 24.664990 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002786 7.746528 24.892001 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002513 4.879040 24.688319 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:11:56 -2.01 +inf -533.656958 4 1 iter: 2 11:12:56 -1.83 -2.32 -570.052176 35 1 iter: 3 11:13:55 -2.05 -1.38 -533.573470 4 1 iter: 4 11:14:54 -2.76 -2.30 -533.265987 4 1 iter: 5 11:15:53 -3.57 -2.70 -533.186214 3 1 iter: 6 11:16:53 -4.07 -3.01 -533.158372 3 1 iter: 7 11:17:52 -4.43 -3.01 -533.155636 2 1 iter: 8 11:18:51 -4.52 -2.96 -533.198221 3 1 iter: 9 11:19:51 -5.05 -2.61 -533.182873 2 1 iter: 10 11:20:50 -5.38 -2.66 -533.181470 2 1 iter: 11 11:21:49 -5.46 -2.65 -533.184687 3 1 iter: 12 11:22:48 -5.36 -2.63 -533.171326 3 1 iter: 13 11:23:48 -4.12 -2.71 -533.201569 3 1 iter: 14 11:24:47 -4.25 -2.72 -533.158489 3 1 iter: 15 11:25:46 -4.75 -2.84 -533.149300 2 1 iter: 16 11:26:46 -4.84 -3.02 -533.146475 2 1 iter: 17 11:27:45 -4.79 -3.18 -533.146115 3 1 iter: 18 11:28:44 -4.80 -3.14 -533.152801 3 1 iter: 19 11:29:43 -5.04 -3.44 -533.145224 3 1 iter: 20 11:30:42 -5.47 -3.48 -533.148136 3 1 iter: 21 11:31:42 -5.56 -3.42 -533.147545 3 1 iter: 22 11:32:41 -5.42 -3.74 -533.147554 2 1 iter: 23 11:33:40 -5.91 -3.89 -533.147042 2 1 iter: 24 11:34:39 -6.10 -3.84 -533.148799 2 1 iter: 25 11:35:39 -6.26 -3.93 -533.146752 2 1 iter: 26 11:36:38 -6.29 -3.94 -533.147576 3 1 iter: 27 11:37:38 -6.28 -3.97 -533.148052 2 1 iter: 28 11:38:40 -6.76 -4.18 -533.147658 2 1 iter: 29 11:39:41 -6.84 -4.27 -533.147187 2 1 iter: 30 11:40:40 -7.02 -4.31 -533.148132 2 1 iter: 31 11:41:39 -7.03 -4.24 -533.147566 2 1 iter: 32 11:42:39 -7.12 -4.38 -533.147627 2 1 iter: 33 11:43:38 -7.18 -4.36 -533.147874 2 1 iter: 34 11:44:37 -7.27 -4.58 -533.147728 2 1 iter: 35 11:45:37 -7.47 -4.64 -533.147536 2 1 Converged after 35 iterations. Dipole moment: (-54.843191, -51.529196, -0.304597) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.665567 Potential: -586.793922 External: +0.000000 XC: -393.368868 Entropy (-ST): -1.786796 Local: +24.243086 -------------------------- Free energy: -534.040934 Extrapolated: -533.147536 Dipole-layer corrected work functions: 5.685501, 6.609623 eV Fermi level: -6.14756 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25887 0.50180 0 337 -6.21764 0.44558 0 338 -6.13317 0.30938 0 339 -6.07374 0.21560 1 336 -6.23361 0.46851 1 337 -6.16795 0.36720 1 338 -6.15213 0.34095 1 339 -6.11596 0.28110 No gap Forces in eV/Ang: 0 O 0.00032 -0.02045 -0.34358 1 O 0.00011 0.01049 0.51454 2 O -0.45814 -0.00153 -0.65656 3 O 0.45826 -0.00156 -0.65654 4 O -0.00028 0.01414 0.02531 5 O 0.00419 -0.15569 0.20701 6 O -0.02637 0.00406 -0.02981 7 O 0.02736 0.00477 -0.02679 8 O -0.00212 -0.51423 -0.01441 9 O -0.00590 0.02482 0.06534 10 O -0.02121 0.09646 0.13020 11 O 0.02311 0.09130 0.12663 12 O -0.00573 -0.30054 0.30895 13 O 0.14242 -0.14430 -0.03082 14 O 0.00017 0.01751 -0.33301 15 O -0.00041 -0.00703 0.49853 16 O -0.45584 0.00336 -0.66038 17 O 0.45591 0.00324 -0.66037 18 O -0.00246 -0.00284 -0.00626 19 O 0.00378 -0.02233 0.23613 20 O -0.03030 0.00329 -0.03113 21 O 0.03046 0.00234 -0.03051 22 O 0.00701 0.00542 0.27828 23 O -0.00670 0.02155 0.07328 24 O 0.01166 0.02675 -0.01307 25 O -0.01364 0.02359 -0.01399 26 O -0.21796 -0.20249 0.18516 27 O 0.21248 -0.20412 0.16983 28 O 0.00069 -0.03518 -0.39295 29 O 0.00049 0.00231 0.48221 30 O -0.45302 -0.00088 -0.66313 31 O 0.45294 -0.00082 -0.66314 32 O -0.00019 -0.00582 0.02110 33 O 0.00482 -0.00362 0.36202 34 O -0.02924 -0.01174 -0.02961 35 O 0.02927 -0.01128 -0.02977 36 O -0.00240 0.48018 -0.75496 37 O -0.00121 -0.11393 0.10526 38 O -0.03335 0.01969 -0.02139 39 O 0.02949 0.01979 -0.02202 40 O -0.00727 0.35887 -0.04138 41 O -0.03496 0.02366 -0.04757 42 O 0.05100 0.02652 -0.03902 43 O -0.00009 -0.00514 1.41320 44 O -0.00006 0.00528 1.40602 45 O -0.00004 -0.00038 1.39940 46 Ru 0.00016 -0.00544 1.62616 47 Ru 0.00040 0.00149 -2.37764 48 Ru -0.00048 -0.02458 0.33742 49 Ru -0.00284 0.03853 -0.31943 50 Ru -0.00183 -0.20812 -0.09694 51 Ru 0.00007 0.01006 0.00544 52 Ru 0.00408 -0.01609 0.14229 53 Ru -0.00215 -0.13897 -0.46039 54 Ru 0.00020 0.00836 1.62950 55 Ru -0.00006 0.00950 -2.36431 56 Ru 0.00167 -0.00903 0.35487 57 Ru -0.00213 0.02108 -0.26074 58 Ru -0.00006 0.01441 0.19685 59 Ru -0.00260 0.00660 0.06635 60 Ru 0.00296 0.28949 0.43200 61 Ru 0.00018 -0.00044 1.65053 62 Ru 0.00001 -0.01186 -2.36887 63 Ru -0.00161 0.01717 0.39308 64 Ru -0.00268 0.03094 -0.33447 65 Ru -0.00279 0.17603 -0.36206 66 Ru -0.00343 0.00793 0.07469 67 Ru 0.00258 -0.29213 0.13778 68 O 0.00836 -0.09384 -0.21409 69 O 0.00755 0.01777 -0.42478 70 O -0.00435 0.01315 -0.06210 71 O -0.12759 -0.12742 0.05943 72 Ti 0.00616 0.15341 0.67020 73 Ti -0.00668 0.47656 -0.75306 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197639 -0.007429 20.173247 ( 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 -0.008660 0.028638 23.319479 ( 0.0000, 0.0000, 0.0000) 9 O 3.199951 0.009768 22.719452 ( 0.0000, 0.0000, 0.0000) 10 O 1.251691 1.563136 21.383032 ( 0.0000, 0.0000, 0.0000) 11 O 5.144117 1.562695 21.379430 ( 0.0000, 0.0000, 0.0000) 12 O -0.001211 -0.023333 25.823423 ( 0.0000, 0.0000, 0.0000) 13 O 4.449966 1.553806 24.679162 ( 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 3.198499 3.113381 20.173583 ( 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 -0.007711 3.054419 23.402375 ( 0.0000, 0.0000, 0.0000) 23 O 3.200321 3.097826 22.722320 ( 0.0000, 0.0000, 0.0000) 24 O 1.239999 4.672985 21.427236 ( 0.0000, 0.0000, 0.0000) 25 O 5.155857 4.673835 21.425444 ( 0.0000, 0.0000, 0.0000) 26 O 4.462838 4.618339 24.639822 ( 0.0000, 0.0000, 0.0000) 27 O 1.923951 4.617019 24.634141 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197309 6.216270 20.185260 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003153 6.189558 23.453362 ( 0.0000, 0.0000, 0.0000) 37 O 3.197983 6.203756 22.739316 ( 0.0000, 0.0000, 0.0000) 38 O 1.240410 7.761259 21.433301 ( 0.0000, 0.0000, 0.0000) 39 O 5.155311 7.760534 21.431710 ( 0.0000, 0.0000, 0.0000) 40 O -0.002775 6.177140 25.964544 ( 0.0000, 0.0000, 0.0000) 41 O 4.424322 7.778547 24.609186 ( 0.0000, 0.0000, 0.0000) 42 O 1.963878 7.779694 24.604932 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000019 0.029232 21.403171 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198388 1.551126 21.445528 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193870 -0.009779 24.858857 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004715 1.474966 24.542383 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000167 3.115795 21.425518 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198415 4.655348 21.454892 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193769 3.093453 24.832032 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000314 6.216479 21.393317 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198393 7.775001 21.457968 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193837 6.231017 24.795633 ( 0.0000, 0.0000, 0.0000) 68 O 3.184219 6.183942 26.496452 ( 0.0000, 0.0000, 0.0000) 69 O 3.192590 3.125727 26.550024 ( 0.0000, 0.0000, 0.0000) 70 O 3.193356 -0.006970 26.556307 ( 0.0000, 0.0000, 0.0000) 71 O 1.938644 1.552695 24.668457 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002647 7.754715 24.905513 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002669 4.903171 24.656418 ( 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 11:47:46 -1.91 +inf -534.177552 4 1 iter: 2 11:48:46 -1.55 -2.17 -597.353843 35 1 iter: 3 11:49:46 -1.76 -1.27 -533.857992 37 1 iter: 4 11:50:45 -2.52 -2.22 -533.473443 4 1 iter: 5 11:51:44 -3.26 -2.54 -533.300627 4 1 iter: 6 11:52:43 -3.77 -2.84 -533.260168 2 1 iter: 7 11:53:43 -4.16 -2.82 -533.250562 3 1 iter: 8 11:54:42 -4.11 -2.81 -533.421253 3 1 iter: 9 11:55:41 -4.67 -2.36 -533.406375 2 1 iter: 10 11:56:40 -4.85 -2.37 -533.399933 2 1 iter: 11 11:57:40 -4.97 -2.37 -533.406598 3 1 iter: 12 11:58:39 -5.04 -2.36 -533.400218 3 1 iter: 13 11:59:39 -2.88 -2.38 -536.126037 3 1 iter: 14 12:00:38 -3.07 -1.90 -533.278328 3 1 iter: 15 12:01:38 -3.68 -2.75 -533.240840 3 1 iter: 16 12:02:37 -3.89 -3.12 -533.239203 3 1 iter: 17 12:03:36 -4.18 -2.84 -533.227788 2 1 iter: 18 12:04:36 -4.29 -3.38 -533.230884 2 1 iter: 19 12:05:35 -4.51 -3.46 -533.242053 3 1 iter: 20 12:06:34 -4.88 -3.09 -533.226664 2 1 iter: 21 12:07:33 -5.11 -3.47 -533.227810 2 1 iter: 22 12:08:33 -5.48 -3.76 -533.225312 2 1 iter: 23 12:09:32 -5.57 -3.86 -533.227293 3 1 iter: 24 12:10:31 -5.84 -3.86 -533.227563 2 1 iter: 25 12:11:31 -5.73 -3.77 -533.224103 2 1 iter: 26 12:12:30 -6.03 -3.57 -533.225400 2 1 iter: 27 12:13:29 -6.69 -4.20 -533.225405 2 1 iter: 28 12:14:29 -6.93 -4.26 -533.225227 2 1 iter: 29 12:15:28 -7.07 -4.37 -533.225165 2 1 iter: 30 12:16:28 -6.96 -4.29 -533.225804 2 1 iter: 31 12:17:27 -7.09 -4.42 -533.225643 2 1 iter: 32 12:18:27 -6.94 -4.47 -533.225781 2 1 iter: 33 12:19:26 -6.86 -4.67 -533.226347 2 1 iter: 34 12:20:25 -7.49 -4.29 -533.226234 2 1 Converged after 34 iterations. Dipole moment: (-54.795859, -49.992092, -0.314028) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.432935 Potential: -589.126701 External: +0.000000 XC: -393.881701 Entropy (-ST): -1.782262 Local: +24.240364 -------------------------- Free energy: -534.117365 Extrapolated: -533.226234 Dipole-layer corrected work functions: 5.684373, 6.637106 eV Fermi level: -6.16074 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27673 0.50754 0 337 -6.23245 0.44798 0 338 -6.14428 0.30597 0 339 -6.08681 0.21543 1 336 -6.24819 0.47046 1 337 -6.18153 0.36785 1 338 -6.16709 0.34391 1 339 -6.12948 0.28165 No gap Forces in eV/Ang: 0 O 0.00032 -0.01452 -0.34393 1 O 0.00011 0.01062 0.51514 2 O -0.45867 -0.00153 -0.65701 3 O 0.45881 -0.00156 -0.65697 4 O -0.00051 0.01479 0.03550 5 O 0.00425 -0.13237 0.18642 6 O -0.02593 0.00298 -0.02826 7 O 0.02687 0.00363 -0.02534 8 O -0.00946 -0.45058 -0.07679 9 O -0.00606 0.02851 0.05229 10 O -0.02743 0.08294 0.14576 11 O 0.02894 0.07423 0.14325 12 O -0.00773 -0.15423 0.38164 13 O 0.06966 -0.14662 -0.06672 14 O 0.00015 0.01947 -0.33251 15 O -0.00038 -0.00692 0.49786 16 O -0.45624 0.00405 -0.66121 17 O 0.45631 0.00393 -0.66119 18 O -0.00217 -0.00186 -0.00528 19 O 0.00383 0.00201 0.26720 20 O -0.03028 0.00472 -0.02960 21 O 0.03044 0.00380 -0.02907 22 O 0.00427 -0.02531 0.09581 23 O -0.00736 0.01045 0.05019 24 O 0.00275 0.02699 -0.02350 25 O -0.00560 0.02374 -0.02394 26 O -0.25690 -0.11032 0.12886 27 O 0.27503 -0.11314 0.12397 28 O 0.00069 -0.03192 -0.39087 29 O 0.00049 0.00229 0.48282 30 O -0.45334 -0.00176 -0.66363 31 O 0.45327 -0.00171 -0.66364 32 O -0.00005 -0.00425 0.02300 33 O 0.00475 -0.00278 0.27635 34 O -0.02899 -0.01217 -0.02737 35 O 0.02902 -0.01169 -0.02757 36 O 0.00059 0.80633 -1.06100 37 O -0.00171 -0.11961 0.09094 38 O -0.00844 0.02202 -0.06873 39 O 0.00455 0.02211 -0.06998 40 O -0.00613 0.37090 -0.13861 41 O -0.07464 0.01597 -0.04826 42 O 0.08667 0.01915 -0.04058 43 O -0.00008 -0.00539 1.41644 44 O -0.00006 0.00575 1.40944 45 O -0.00002 0.00000 1.40187 46 Ru 0.00016 -0.00672 1.62419 47 Ru 0.00036 0.00174 -2.37335 48 Ru -0.00045 -0.02750 0.34063 49 Ru -0.00277 0.03807 -0.30906 50 Ru -0.00159 -0.25577 -0.05604 51 Ru -0.00010 0.01817 0.02305 52 Ru 0.00576 -0.04282 0.14215 53 Ru 0.00319 -0.02597 -0.24216 54 Ru 0.00021 0.00914 1.62739 55 Ru -0.00007 0.01015 -2.36008 56 Ru 0.00152 -0.00719 0.35795 57 Ru -0.00210 -0.00782 -0.27045 58 Ru -0.00030 -0.02167 0.18548 59 Ru -0.00273 0.01172 0.08138 60 Ru 0.00310 0.23371 0.37072 61 Ru 0.00018 -0.00067 1.64750 62 Ru -0.00002 -0.01328 -2.36527 63 Ru -0.00156 0.01674 0.39668 64 Ru -0.00260 0.03813 -0.35634 65 Ru -0.00279 0.17697 -0.23991 66 Ru -0.00323 0.00165 0.09418 67 Ru 0.00295 -0.28410 0.12033 68 O 0.00586 -0.09073 -0.15864 69 O 0.00988 -0.00742 -0.29988 70 O -0.00247 0.01727 -0.03786 71 O -0.04163 -0.12958 -0.00308 72 Ti 0.00256 0.03930 0.58994 73 Ti -0.00940 -0.02574 -0.19240 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197631 -0.006944 20.174254 ( 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 -0.009089 0.011535 23.318989 ( 0.0000, 0.0000, 0.0000) 9 O 3.199742 0.010496 22.721299 ( 0.0000, 0.0000, 0.0000) 10 O 1.250903 1.566217 21.387241 ( 0.0000, 0.0000, 0.0000) 11 O 5.144971 1.565529 21.383508 ( 0.0000, 0.0000, 0.0000) 12 O -0.001414 -0.031995 25.836212 ( 0.0000, 0.0000, 0.0000) 13 O 4.456120 1.551386 24.680162 ( 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 3.198397 3.113301 20.173673 ( 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 -0.007736 3.058472 23.418754 ( 0.0000, 0.0000, 0.0000) 23 O 3.200067 3.098640 22.725085 ( 0.0000, 0.0000, 0.0000) 24 O 1.239848 4.673715 21.426858 ( 0.0000, 0.0000, 0.0000) 25 O 5.155928 4.674452 21.425021 ( 0.0000, 0.0000, 0.0000) 26 O 4.464360 4.612020 24.647726 ( 0.0000, 0.0000, 0.0000) 27 O 1.922657 4.610434 24.641960 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197301 6.216214 20.186057 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003183 6.205170 23.433933 ( 0.0000, 0.0000, 0.0000) 37 O 3.197928 6.199439 22.743597 ( 0.0000, 0.0000, 0.0000) 38 O 1.240305 7.761875 21.432674 ( 0.0000, 0.0000, 0.0000) 39 O 5.155238 7.761155 21.431042 ( 0.0000, 0.0000, 0.0000) 40 O -0.003020 6.179227 25.962355 ( 0.0000, 0.0000, 0.0000) 41 O 4.423687 7.778613 24.608067 ( 0.0000, 0.0000, 0.0000) 42 O 1.964968 7.779876 24.604111 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000013 0.027865 21.400258 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198388 1.551554 21.446197 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194008 -0.011464 24.861194 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004697 1.463018 24.523826 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000171 3.117244 21.430290 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198325 4.655205 21.456501 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193782 3.095076 24.834652 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000220 6.219915 21.379417 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198273 7.775109 21.460110 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193958 6.228372 24.795692 ( 0.0000, 0.0000, 0.0000) 68 O 3.184316 6.180407 26.493228 ( 0.0000, 0.0000, 0.0000) 69 O 3.192881 3.126560 26.546333 ( 0.0000, 0.0000, 0.0000) 70 O 3.193208 -0.006527 26.556589 ( 0.0000, 0.0000, 0.0000) 71 O 1.933072 1.550746 24.671844 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002531 7.763206 24.923410 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002953 4.926463 24.623901 ( 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 12:22:35 -1.81 +inf -533.660585 3 1 iter: 2 12:23:34 -1.82 -2.29 -562.486341 36 1 iter: 3 12:24:33 -2.16 -1.40 -533.887497 4 1 iter: 4 12:25:33 -2.83 -2.23 -533.378174 4 1 iter: 5 12:26:32 -3.17 -2.69 -533.294546 3 1 iter: 6 12:27:31 -3.67 -2.92 -533.309699 3 1 iter: 7 12:28:31 -4.18 -3.16 -533.295955 3 1 iter: 8 12:29:30 -4.36 -3.26 -533.297684 2 1 iter: 9 12:30:30 -4.30 -3.31 -533.291363 3 1 iter: 10 12:31:29 -4.88 -3.13 -533.292313 2 1 iter: 11 12:32:28 -5.01 -3.54 -533.292800 2 1 iter: 12 12:33:28 -4.98 -3.67 -533.294657 2 1 iter: 13 12:34:28 -5.35 -3.86 -533.294329 2 1 iter: 14 12:35:27 -5.62 -3.74 -533.296137 3 1 iter: 15 12:36:27 -5.63 -3.78 -533.291155 2 1 iter: 16 12:37:26 -5.56 -3.31 -533.295207 2 1 iter: 17 12:38:25 -6.13 -3.79 -533.294900 2 1 iter: 18 12:39:24 -6.09 -4.02 -533.294504 2 1 iter: 19 12:40:24 -6.17 -4.13 -533.293468 2 1 iter: 20 12:41:23 -6.66 -4.35 -533.294094 2 1 iter: 21 12:42:22 -6.71 -4.48 -533.293495 2 1 iter: 22 12:43:22 -7.21 -4.70 -533.293539 2 1 iter: 23 12:44:21 -7.34 -4.75 -533.293500 2 1 iter: 24 12:45:21 -7.51 -4.82 -533.293560 2 1 Converged after 24 iterations. Dipole moment: (-54.726528, -47.927824, -0.318409) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.682323 Potential: -591.025023 External: +0.000000 XC: -394.293195 Entropy (-ST): -1.779863 Local: +24.232267 -------------------------- Free energy: -534.183491 Extrapolated: -533.293560 Dipole-layer corrected work functions: 5.685409, 6.651434 eV Fermi level: -6.16842 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.28923 0.51331 0 337 -6.24055 0.44860 0 338 -6.14952 0.30192 0 339 -6.09287 0.21308 1 336 -6.25655 0.47139 1 337 -6.18955 0.36841 1 338 -6.17573 0.34551 1 339 -6.13746 0.28213 No gap Forces in eV/Ang: 0 O 0.00030 -0.00483 -0.34532 1 O 0.00011 0.01165 0.51963 2 O -0.45959 -0.00160 -0.65681 3 O 0.45974 -0.00162 -0.65675 4 O -0.00085 0.01747 0.04965 5 O 0.00440 -0.11079 0.16504 6 O -0.02684 0.00179 -0.02735 7 O 0.02773 0.00236 -0.02458 8 O 0.00498 -0.42830 -0.09448 9 O -0.00623 0.03189 0.03894 10 O -0.03270 0.06494 0.15379 11 O 0.03464 0.05799 0.15914 12 O -0.00276 0.07083 0.39172 13 O -0.01646 -0.13869 -0.07271 14 O 0.00011 0.01826 -0.33241 15 O -0.00033 -0.00747 0.50037 16 O -0.45693 0.00452 -0.66151 17 O 0.45699 0.00438 -0.66147 18 O -0.00179 -0.00143 -0.00146 19 O 0.00388 0.02598 0.30761 20 O -0.03138 0.00591 -0.02899 21 O 0.03153 0.00503 -0.02858 22 O 0.00001 0.02528 -0.07413 23 O -0.00669 -0.00032 0.02896 24 O -0.00703 0.02246 -0.03289 25 O 0.00336 0.01930 -0.03288 26 O -0.21602 0.01070 0.04858 27 O 0.23978 0.01144 0.06825 28 O 0.00070 -0.02989 -0.38950 29 O 0.00051 0.00215 0.48809 30 O -0.45374 -0.00232 -0.66359 31 O 0.45368 -0.00227 -0.66361 32 O 0.00011 -0.00308 0.02214 33 O 0.00463 -0.00232 0.16222 34 O -0.02999 -0.01213 -0.02549 35 O 0.03001 -0.01165 -0.02570 36 O -0.00687 0.92938 -1.07054 37 O -0.00163 -0.11070 0.06485 38 O 0.03401 0.02675 -0.12704 39 O -0.03776 0.02678 -0.12924 40 O -0.00336 0.29896 -0.23597 41 O -0.08818 0.00333 -0.02438 42 O 0.08997 0.00678 -0.01973 43 O -0.00007 -0.00475 1.41238 44 O -0.00005 0.00529 1.40564 45 O 0.00002 0.00044 1.39775 46 Ru 0.00017 -0.00686 1.62422 47 Ru 0.00030 0.00225 -2.37858 48 Ru -0.00043 -0.03187 0.34352 49 Ru -0.00268 0.04126 -0.29949 50 Ru -0.00149 -0.26407 -0.02495 51 Ru -0.00030 0.02177 0.04042 52 Ru 0.00887 -0.06832 0.07938 53 Ru 0.00888 0.09913 0.03290 54 Ru 0.00021 0.00893 1.62734 55 Ru -0.00010 0.00965 -2.36451 56 Ru 0.00130 -0.00473 0.35828 57 Ru -0.00207 -0.03882 -0.28418 58 Ru -0.00079 -0.04320 0.13359 59 Ru -0.00291 0.01813 0.07931 60 Ru 0.00673 0.12270 0.21444 61 Ru 0.00019 -0.00107 1.64552 62 Ru -0.00008 -0.01386 -2.37033 63 Ru -0.00153 0.01668 0.40064 64 Ru -0.00256 0.04557 -0.38718 65 Ru -0.00243 0.14660 -0.07627 66 Ru -0.00277 -0.00869 0.10060 67 Ru 0.00426 -0.21850 0.02558 68 O -0.00122 -0.09399 -0.04842 69 O 0.00773 -0.02813 -0.10834 70 O -0.00077 0.02543 0.03224 71 O 0.03153 -0.12554 -0.03658 72 Ti 0.00399 -0.06243 0.39819 73 Ti -0.00106 -0.44668 0.19417 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197610 -0.006202 20.176022 ( 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 -0.009306 -0.011144 23.317533 ( 0.0000, 0.0000, 0.0000) 9 O 3.199452 0.011637 22.723554 ( 0.0000, 0.0000, 0.0000) 10 O 1.249678 1.570056 21.393406 ( 0.0000, 0.0000, 0.0000) 11 O 5.146293 1.569064 21.389698 ( 0.0000, 0.0000, 0.0000) 12 O -0.001580 -0.037998 25.854100 ( 0.0000, 0.0000, 0.0000) 13 O 4.461788 1.547521 24.680637 ( 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 3.198271 3.113208 20.173823 ( 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 -0.007826 3.064218 23.434186 ( 0.0000, 0.0000, 0.0000) 23 O 3.199737 3.099432 22.728206 ( 0.0000, 0.0000, 0.0000) 24 O 1.239472 4.674652 21.426017 ( 0.0000, 0.0000, 0.0000) 25 O 5.156171 4.675235 21.424134 ( 0.0000, 0.0000, 0.0000) 26 O 4.465094 4.606761 24.655974 ( 0.0000, 0.0000, 0.0000) 27 O 1.922522 4.604896 24.650683 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197295 6.216132 20.187134 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003407 6.231574 23.403887 ( 0.0000, 0.0000, 0.0000) 37 O 3.197853 6.193746 22.748630 ( 0.0000, 0.0000, 0.0000) 38 O 1.241068 7.762879 21.430045 ( 0.0000, 0.0000, 0.0000) 39 O 5.154245 7.762163 21.428332 ( 0.0000, 0.0000, 0.0000) 40 O -0.003262 6.182653 25.956275 ( 0.0000, 0.0000, 0.0000) 41 O 4.422111 7.778582 24.606960 ( 0.0000, 0.0000, 0.0000) 42 O 1.966909 7.780010 24.603328 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000060 0.024014 21.397062 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198383 1.552219 21.447492 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194287 -0.014266 24.863841 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004506 1.452004 24.506999 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000189 3.118331 21.436203 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198196 4.655299 21.458885 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193909 3.096429 24.838032 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000098 6.224618 21.365615 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198121 7.775005 21.463410 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194154 6.224404 24.794995 ( 0.0000, 0.0000, 0.0000) 68 O 3.184277 6.175539 26.490286 ( 0.0000, 0.0000, 0.0000) 69 O 3.193196 3.127015 26.542985 ( 0.0000, 0.0000, 0.0000) 70 O 3.193047 -0.005695 26.557951 ( 0.0000, 0.0000, 0.0000) 71 O 1.928026 1.547499 24.674945 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002352 7.770573 24.944047 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003146 4.944410 24.593424 ( 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 12:47:31 -1.77 +inf -533.515633 4 1 iter: 2 12:48:30 -2.33 -2.63 -538.552567 4 1 iter: 3 12:49:30 -2.52 -1.71 -534.454836 4 1 iter: 4 12:50:30 -3.31 -2.10 -533.530658 3 1 iter: 5 12:51:29 -3.87 -2.63 -533.461314 3 1 iter: 6 12:52:29 -3.96 -2.75 -533.380728 3 1 iter: 7 12:53:28 -4.41 -3.04 -533.375621 3 1 iter: 8 12:54:28 -4.60 -2.98 -533.362683 3 1 iter: 9 12:55:28 -4.43 -3.09 -533.393619 3 1 iter: 10 12:56:27 -4.69 -2.88 -533.357028 3 1 iter: 11 12:57:27 -4.66 -3.39 -533.358101 2 1 iter: 12 12:58:26 -4.66 -3.42 -533.373721 3 1 iter: 13 12:59:26 -4.89 -3.00 -533.363799 3 1 iter: 14 13:00:25 -5.18 -3.23 -533.355381 3 1 iter: 15 13:01:24 -5.33 -3.48 -533.353553 2 1 iter: 16 13:02:24 -5.71 -3.87 -533.354435 2 1 iter: 17 13:03:23 -5.73 -3.88 -533.352622 2 1 iter: 18 13:04:22 -6.02 -3.86 -533.353763 2 1 iter: 19 13:05:22 -6.24 -4.07 -533.354685 2 1 iter: 20 13:06:21 -6.63 -4.03 -533.352963 2 1 iter: 21 13:07:21 -6.76 -4.17 -533.353610 2 1 iter: 22 13:08:20 -6.59 -4.12 -533.353692 1 1 iter: 23 13:09:19 -6.65 -4.52 -533.353751 2 1 iter: 24 13:10:19 -7.12 -4.52 -533.353385 2 1 iter: 25 13:11:18 -7.41 -4.65 -533.353630 2 1 Converged after 25 iterations. Dipole moment: (-54.670780, -45.391581, -0.321422) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +429.405467 Potential: -591.680854 External: +0.000000 XC: -394.411027 Entropy (-ST): -1.776183 Local: +24.220876 -------------------------- Free energy: -534.241722 Extrapolated: -533.353630 Dipole-layer corrected work functions: 5.685338, 6.660504 eV Fermi level: -6.17292 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.29815 0.51846 0 337 -6.24626 0.45036 0 338 -6.15123 0.29732 0 339 -6.09604 0.21116 1 336 -6.26234 0.47317 1 337 -6.19468 0.36946 1 338 -6.18139 0.34743 1 339 -6.14226 0.28262 No gap Forces in eV/Ang: 0 O 0.00030 0.00781 -0.34751 1 O 0.00014 0.01248 0.52410 2 O -0.45950 -0.00178 -0.65655 3 O 0.45967 -0.00180 -0.65646 4 O -0.00106 0.02210 0.06310 5 O 0.00443 -0.09389 0.14162 6 O -0.02802 0.00066 -0.02642 7 O 0.02883 0.00118 -0.02387 8 O 0.00667 -0.25202 -0.04470 9 O -0.00465 0.02946 0.01994 10 O -0.04635 0.01757 0.14041 11 O 0.04455 0.02397 0.14459 12 O -0.00291 0.27310 0.39058 13 O -0.11940 -0.10399 -0.06867 14 O 0.00009 0.01337 -0.33272 15 O -0.00026 -0.00770 0.50138 16 O -0.45669 0.00530 -0.66166 17 O 0.45674 0.00514 -0.66160 18 O -0.00120 0.00022 0.00812 19 O 0.00395 0.04370 0.35696 20 O -0.03277 0.00682 -0.02816 21 O 0.03290 0.00598 -0.02783 22 O -0.00237 0.07122 -0.20011 23 O -0.00572 -0.00701 0.00673 24 O -0.02017 0.01653 -0.03518 25 O 0.01600 0.01374 -0.03501 26 O -0.10713 0.09060 -0.02827 27 O 0.11111 0.10601 -0.01376 28 O 0.00068 -0.03049 -0.38870 29 O 0.00051 0.00210 0.49392 30 O -0.45314 -0.00306 -0.66341 31 O 0.45308 -0.00301 -0.66343 32 O 0.00035 -0.00257 0.01563 33 O 0.00456 -0.00466 0.01039 34 O -0.03117 -0.01163 -0.02283 35 O 0.03116 -0.01116 -0.02306 36 O 0.00214 0.69476 -0.60253 37 O -0.00148 -0.08116 0.04322 38 O 0.09356 0.02782 -0.18381 39 O -0.09476 0.02802 -0.18593 40 O 0.00889 0.09660 -0.27358 41 O -0.07643 -0.01814 0.01049 42 O 0.06708 -0.01541 0.00962 43 O -0.00004 -0.00446 1.41145 44 O -0.00004 0.00503 1.40496 45 O 0.00007 0.00086 1.39681 46 Ru 0.00017 -0.00711 1.62507 47 Ru 0.00022 0.00297 -2.37685 48 Ru -0.00044 -0.03884 0.35614 49 Ru -0.00251 0.04845 -0.28752 50 Ru -0.00097 -0.20786 0.02035 51 Ru -0.00083 0.02110 0.05440 52 Ru 0.00904 -0.08842 0.06993 53 Ru 0.01016 0.10462 0.26186 54 Ru 0.00021 0.00905 1.62792 55 Ru -0.00014 0.00891 -2.36331 56 Ru 0.00100 -0.00083 0.36370 57 Ru -0.00203 -0.06294 -0.29552 58 Ru -0.00148 -0.03353 0.05809 59 Ru -0.00298 0.01486 0.05331 60 Ru 0.01050 -0.03831 0.02656 61 Ru 0.00019 -0.00151 1.64379 62 Ru -0.00016 -0.01434 -2.36971 63 Ru -0.00146 0.01742 0.41199 64 Ru -0.00250 0.04843 -0.42104 65 Ru -0.00228 0.09382 0.07981 66 Ru -0.00259 -0.01537 0.08622 67 Ru 0.00467 -0.09146 -0.01428 68 O -0.01108 -0.09101 0.03610 69 O 0.00390 -0.04719 0.11188 70 O -0.00153 0.02953 0.05981 71 O 0.10114 -0.10451 -0.06962 72 Ti -0.00559 -0.06485 0.08118 73 Ti 0.00510 -0.51050 0.10922 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197576 -0.005236 20.178473 ( 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 -0.009375 -0.031218 23.316358 ( 0.0000, 0.0000, 0.0000) 9 O 3.199168 0.012956 22.725513 ( 0.0000, 0.0000, 0.0000) 10 O 1.247904 1.572992 21.400249 ( 0.0000, 0.0000, 0.0000) 11 O 5.148080 1.571989 21.396604 ( 0.0000, 0.0000, 0.0000) 12 O -0.001753 -0.037238 25.874021 ( 0.0000, 0.0000, 0.0000) 13 O 4.463675 1.543084 24.679998 ( 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 3.198159 3.113153 20.174144 ( 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 -0.007955 3.070210 23.442303 ( 0.0000, 0.0000, 0.0000) 23 O 3.199403 3.099932 22.730640 ( 0.0000, 0.0000, 0.0000) 24 O 1.238775 4.675590 21.424816 ( 0.0000, 0.0000, 0.0000) 25 O 5.156697 4.676015 21.422898 ( 0.0000, 0.0000, 0.0000) 26 O 4.464929 4.604513 24.661467 ( 0.0000, 0.0000, 0.0000) 27 O 1.923040 4.602759 24.656713 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197297 6.216018 20.188159 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003468 6.259700 23.376297 ( 0.0000, 0.0000, 0.0000) 37 O 3.197774 6.188296 22.753100 ( 0.0000, 0.0000, 0.0000) 38 O 1.243525 7.764102 21.424760 ( 0.0000, 0.0000, 0.0000) 39 O 5.151614 7.763393 21.422953 ( 0.0000, 0.0000, 0.0000) 40 O -0.003191 6.185002 25.947041 ( 0.0000, 0.0000, 0.0000) 41 O 4.419899 7.778164 24.606526 ( 0.0000, 0.0000, 0.0000) 42 O 1.969172 7.779755 24.603086 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000107 0.018259 21.395096 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198361 1.553004 21.449377 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194643 -0.017883 24.867314 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004193 1.444766 24.499308 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000231 3.118891 21.441290 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198049 4.655573 21.461282 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194204 3.095907 24.840683 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000032 6.229391 21.357273 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197963 7.774650 21.467126 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194384 6.220705 24.794511 ( 0.0000, 0.0000, 0.0000) 68 O 3.183976 6.170344 26.488572 ( 0.0000, 0.0000, 0.0000) 69 O 3.193432 3.126554 26.542605 ( 0.0000, 0.0000, 0.0000) 70 O 3.192877 -0.004570 26.559770 ( 0.0000, 0.0000, 0.0000) 71 O 1.926060 1.543447 24.676104 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002395 7.775336 24.958929 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003167 4.952136 24.568886 ( 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 13:13:28 -1.95 +inf -533.790323 3 1 iter: 2 13:14:28 -1.73 -2.25 -573.460889 4 1 iter: 3 13:15:28 -2.02 -1.35 -534.435230 4 1 iter: 4 13:16:28 -2.56 -2.18 -533.585859 3 1 iter: 5 13:17:28 -3.17 -2.56 -533.507043 3 1 iter: 6 13:18:28 -3.30 -2.68 -533.392912 3 1 iter: 7 13:19:27 -3.74 -3.12 -533.401196 3 1 iter: 8 13:20:27 -4.32 -2.90 -533.438576 3 1 iter: 9 13:21:26 -4.24 -2.84 -533.393366 3 1 iter: 10 13:22:25 -4.38 -3.02 -533.391728 3 1 iter: 11 13:23:24 -4.68 -3.50 -533.389865 2 1 iter: 12 13:24:24 -4.90 -3.50 -533.392432 3 1 iter: 13 13:25:23 -4.93 -3.40 -533.394799 3 1 iter: 14 13:26:22 -5.17 -3.60 -533.390656 3 1 iter: 15 13:27:22 -5.59 -3.78 -533.389959 2 1 iter: 16 13:28:21 -6.06 -3.99 -533.390681 2 1 iter: 17 13:29:21 -6.24 -4.03 -533.389695 2 1 iter: 18 13:30:20 -6.53 -4.08 -533.390331 2 1 iter: 19 13:31:19 -6.58 -4.10 -533.390832 2 1 iter: 20 13:32:19 -6.69 -4.20 -533.390062 2 1 iter: 21 13:33:18 -6.78 -4.31 -533.389781 2 1 iter: 22 13:34:18 -6.86 -4.16 -533.390625 2 1 iter: 23 13:35:17 -6.99 -4.23 -533.390015 2 1 iter: 24 13:36:16 -6.88 -4.62 -533.390322 2 1 iter: 25 13:37:16 -7.11 -4.48 -533.390399 2 1 iter: 26 13:38:15 -7.35 -4.67 -533.390140 2 1 iter: 27 13:39:14 -7.45 -4.63 -533.389960 2 1 Converged after 27 iterations. Dipole moment: (-54.653432, -43.447724, -0.322244) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.533594 Potential: -591.031943 External: +0.000000 XC: -394.223811 Entropy (-ST): -1.775101 Local: +24.219751 -------------------------- Free energy: -534.277510 Extrapolated: -533.389960 Dipole-layer corrected work functions: 5.686338, 6.663998 eV Fermi level: -6.17517 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30261 0.52100 0 337 -6.24864 0.45056 0 338 -6.15122 0.29361 0 339 -6.09695 0.20924 1 336 -6.26453 0.47309 1 337 -6.19764 0.37063 1 338 -6.18370 0.34755 1 339 -6.14479 0.28308 No gap Forces in eV/Ang: 0 O 0.00031 0.01737 -0.35002 1 O 0.00017 0.01378 0.52789 2 O -0.46019 -0.00197 -0.65760 3 O 0.46039 -0.00198 -0.65750 4 O -0.00097 0.03032 0.06949 5 O 0.00431 -0.08373 0.13356 6 O -0.02970 -0.00022 -0.02618 7 O 0.03043 0.00026 -0.02390 8 O 0.00589 -0.09301 0.05778 9 O -0.00336 0.02619 0.00973 10 O -0.05328 -0.05088 0.11189 11 O 0.05036 -0.03002 0.11645 12 O -0.00282 0.28152 0.25722 13 O -0.13431 -0.07233 -0.06261 14 O 0.00007 0.00741 -0.33442 15 O -0.00020 -0.00822 0.50105 16 O -0.45709 0.00574 -0.66300 17 O 0.45712 0.00558 -0.66294 18 O -0.00091 -0.00099 0.01892 19 O 0.00404 0.04829 0.39109 20 O -0.03394 0.00714 -0.02880 21 O 0.03404 0.00634 -0.02857 22 O 0.01089 0.06340 -0.21046 23 O -0.00545 -0.00379 -0.00270 24 O -0.02605 0.00783 -0.02296 25 O 0.02249 0.00520 -0.02273 26 O 0.01377 0.11755 -0.06680 27 O 0.00006 0.13612 -0.05905 28 O 0.00068 -0.03244 -0.38863 29 O 0.00049 0.00199 0.49871 30 O -0.45315 -0.00341 -0.66472 31 O 0.45309 -0.00338 -0.66475 32 O 0.00039 -0.00437 0.00562 33 O 0.00438 -0.00959 -0.09438 34 O -0.03275 -0.01063 -0.02103 35 O 0.03272 -0.01014 -0.02125 36 O -0.00218 0.24718 -0.02501 37 O -0.00094 -0.03449 0.03199 38 O 0.12015 0.02365 -0.20007 39 O -0.11758 0.02360 -0.20098 40 O 0.01270 -0.07723 -0.30234 41 O -0.02907 -0.03556 0.04718 42 O 0.01701 -0.03368 0.04152 43 O -0.00000 -0.00392 1.41018 44 O -0.00002 0.00424 1.40349 45 O 0.00012 0.00116 1.39622 46 Ru 0.00016 -0.00630 1.62492 47 Ru 0.00012 0.00389 -2.38067 48 Ru -0.00052 -0.04501 0.37429 49 Ru -0.00235 0.05751 -0.27887 50 Ru -0.00075 -0.09477 0.04860 51 Ru -0.00216 0.00823 0.06468 52 Ru 0.00029 -0.07239 0.02630 53 Ru 0.00629 0.03432 0.35544 54 Ru 0.00021 0.00842 1.62769 55 Ru -0.00018 0.00719 -2.36788 56 Ru 0.00080 0.00214 0.36925 57 Ru -0.00197 -0.07453 -0.30100 58 Ru -0.00186 -0.01281 -0.03396 59 Ru -0.00334 0.01060 0.01384 60 Ru 0.00489 -0.14391 -0.07786 61 Ru 0.00020 -0.00205 1.64131 62 Ru -0.00024 -0.01387 -2.37488 63 Ru -0.00132 0.01915 0.42522 64 Ru -0.00244 0.04772 -0.44596 65 Ru -0.00150 0.03971 0.12715 66 Ru -0.00262 -0.01152 0.04122 67 Ru -0.00056 0.01824 -0.03605 68 O -0.01483 -0.08887 0.09906 69 O 0.00500 -0.06265 0.21494 70 O -0.00501 0.03283 0.10429 71 O 0.12037 -0.07763 -0.08061 72 Ti -0.00352 0.08506 -0.10523 73 Ti 0.00873 -0.27776 0.05926 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197548 -0.004418 20.180391 ( 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 -0.009276 -0.038054 23.317156 ( 0.0000, 0.0000, 0.0000) 9 O 3.199034 0.013797 22.726240 ( 0.0000, 0.0000, 0.0000) 10 O 1.246466 1.572846 21.404121 ( 0.0000, 0.0000, 0.0000) 11 O 5.149465 1.572232 21.400581 ( 0.0000, 0.0000, 0.0000) 12 O -0.001848 -0.031990 25.883818 ( 0.0000, 0.0000, 0.0000) 13 O 4.461578 1.540326 24.678461 ( 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 3.198115 3.113121 20.174554 ( 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 -0.007771 3.072600 23.439757 ( 0.0000, 0.0000, 0.0000) 23 O 3.199220 3.099997 22.731210 ( 0.0000, 0.0000, 0.0000) 24 O 1.238149 4.675991 21.424066 ( 0.0000, 0.0000, 0.0000) 25 O 5.157213 4.676325 21.422145 ( 0.0000, 0.0000, 0.0000) 26 O 4.464407 4.606137 24.661508 ( 0.0000, 0.0000, 0.0000) 27 O 1.923949 4.604734 24.657040 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197304 6.215890 20.188525 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003534 6.271433 23.368396 ( 0.0000, 0.0000, 0.0000) 37 O 3.197737 6.186271 22.754801 ( 0.0000, 0.0000, 0.0000) 38 O 1.246287 7.764865 21.419648 ( 0.0000, 0.0000, 0.0000) 39 O 5.148859 7.764157 21.417801 ( 0.0000, 0.0000, 0.0000) 40 O -0.002927 6.184883 25.938898 ( 0.0000, 0.0000, 0.0000) 41 O 4.418741 7.777488 24.607235 ( 0.0000, 0.0000, 0.0000) 42 O 1.970122 7.779155 24.603735 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000136 0.014492 21.395414 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198315 1.553325 21.451004 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194740 -0.020047 24.869125 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003990 1.444126 24.504225 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000277 3.118751 21.442238 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197949 4.655881 21.462189 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194377 3.093871 24.841562 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000094 6.231618 21.357779 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197874 7.774357 21.468862 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194430 6.219369 24.794432 ( 0.0000, 0.0000, 0.0000) 68 O 3.183621 6.167374 26.489305 ( 0.0000, 0.0000, 0.0000) 69 O 3.193560 3.125257 26.544946 ( 0.0000, 0.0000, 0.0000) 70 O 3.192734 -0.003671 26.561794 ( 0.0000, 0.0000, 0.0000) 71 O 1.927921 1.540723 24.674752 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002473 7.777665 24.961190 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003009 4.948901 24.564360 ( 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 13:41:24 -2.74 +inf -533.448120 3 1 iter: 2 13:42:23 -3.16 -2.76 -534.206876 3 1 iter: 3 13:43:23 -3.30 -2.11 -533.695120 3 1 iter: 4 13:44:22 -3.72 -2.47 -533.420773 3 1 iter: 5 13:45:22 -4.44 -3.09 -533.411961 2 1 iter: 6 13:46:22 -4.64 -3.48 -533.405526 2 1 iter: 7 13:47:21 -4.86 -3.29 -533.410761 3 1 iter: 8 13:48:21 -5.01 -3.60 -533.410838 3 1 iter: 9 13:49:21 -5.19 -3.43 -533.412216 3 1 iter: 10 13:50:20 -5.72 -3.50 -533.408193 3 1 iter: 11 13:51:20 -5.72 -3.84 -533.411013 2 1 iter: 12 13:52:19 -5.43 -3.56 -533.407011 2 1 iter: 13 13:53:19 -5.64 -3.72 -533.407098 2 1 iter: 14 13:54:18 -5.91 -4.18 -533.406942 2 1 iter: 15 13:55:18 -6.61 -4.24 -533.407855 2 1 iter: 16 13:56:18 -6.77 -4.20 -533.407321 2 1 iter: 17 13:57:18 -6.75 -4.48 -533.407747 2 1 iter: 18 13:58:17 -7.06 -4.60 -533.407328 2 1 iter: 19 13:59:16 -7.12 -4.54 -533.407800 2 1 iter: 20 14:00:16 -7.34 -4.52 -533.407275 2 1 iter: 21 14:01:16 -7.53 -4.41 -533.407864 2 1 Converged after 21 iterations. Dipole moment: (-54.683676, -43.151953, -0.322656) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.937854 Potential: -589.743802 External: +0.000000 XC: -393.946976 Entropy (-ST): -1.774331 Local: +24.232227 -------------------------- Free energy: -534.295029 Extrapolated: -533.407864 Dipole-layer corrected work functions: 5.685654, 6.664564 eV Fermi level: -6.17511 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30225 0.52065 0 337 -6.24897 0.45113 0 338 -6.15015 0.29196 0 339 -6.09730 0.20982 1 336 -6.26494 0.47374 1 337 -6.19781 0.37101 1 338 -6.18410 0.34832 1 339 -6.14459 0.28287 No gap Forces in eV/Ang: 0 O 0.00031 0.01911 -0.35088 1 O 0.00018 0.01414 0.52948 2 O -0.46018 -0.00198 -0.65608 3 O 0.46039 -0.00199 -0.65597 4 O -0.00044 0.03863 0.06179 5 O 0.00403 -0.07912 0.14195 6 O -0.03056 -0.00048 -0.02429 7 O 0.03122 -0.00004 -0.02220 8 O 0.01182 0.00207 0.14656 9 O -0.00304 0.01633 0.00468 10 O -0.05136 -0.06285 0.10855 11 O 0.04609 -0.04897 0.10368 12 O -0.00020 0.18791 0.17625 13 O -0.08133 -0.05815 -0.04546 14 O 0.00006 0.00447 -0.33589 15 O -0.00020 -0.00799 0.50015 16 O -0.45684 0.00601 -0.66154 17 O 0.45688 0.00585 -0.66147 18 O -0.00127 -0.00574 0.02762 19 O 0.00405 0.03994 0.39332 20 O -0.03444 0.00675 -0.02891 21 O 0.03452 0.00601 -0.02875 22 O 0.01404 0.02783 -0.13094 23 O -0.00571 0.00670 0.00484 24 O -0.02553 0.00465 -0.00800 25 O 0.02283 0.00203 -0.00787 26 O 0.04359 0.07757 -0.06852 27 O -0.03492 0.08621 -0.06424 28 O 0.00066 -0.03327 -0.38845 29 O 0.00046 0.00184 0.50007 30 O -0.45288 -0.00372 -0.66351 31 O 0.45282 -0.00369 -0.66354 32 O 0.00027 -0.00817 0.00183 33 O 0.00425 -0.01252 -0.10176 34 O -0.03440 -0.00959 -0.01976 35 O 0.03438 -0.00909 -0.01997 36 O -0.01097 0.06603 0.17089 37 O -0.00065 -0.01453 0.02874 38 O 0.09166 0.01936 -0.16828 39 O -0.08980 0.02005 -0.16340 40 O 0.00713 -0.09332 -0.25824 41 O -0.00007 -0.03606 0.05602 42 O -0.01001 -0.03560 0.04887 43 O 0.00001 -0.00419 1.41318 44 O -0.00001 0.00417 1.40590 45 O 0.00013 0.00120 1.39950 46 Ru 0.00015 -0.00617 1.62502 47 Ru 0.00007 0.00448 -2.37533 48 Ru -0.00057 -0.04686 0.39345 49 Ru -0.00222 0.05980 -0.27292 50 Ru -0.00119 -0.00190 0.05358 51 Ru -0.00244 -0.00334 0.05918 52 Ru -0.00490 -0.04307 0.05195 53 Ru 0.00069 -0.01299 0.25051 54 Ru 0.00020 0.00862 1.62774 55 Ru -0.00020 0.00658 -2.36431 56 Ru 0.00083 0.00315 0.37667 57 Ru -0.00189 -0.06799 -0.29726 58 Ru -0.00075 -0.00416 -0.06288 59 Ru -0.00293 0.00732 -0.00570 60 Ru 0.00139 -0.13173 -0.04231 61 Ru 0.00019 -0.00232 1.64083 62 Ru -0.00025 -0.01385 -2.37151 63 Ru -0.00118 0.02027 0.43437 64 Ru -0.00242 0.04255 -0.44882 65 Ru -0.00099 0.00245 0.06353 66 Ru -0.00148 -0.00719 0.00458 67 Ru -0.00183 0.05152 0.02143 68 O -0.01214 -0.08662 0.06911 69 O 0.00995 -0.07177 0.16293 70 O -0.01057 0.03108 0.08104 71 O 0.08206 -0.06759 -0.06350 72 Ti -0.00241 0.18717 -0.13714 73 Ti 0.00790 -0.05584 -0.12458 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197499 -0.002034 20.184988 ( 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 -0.008784 -0.050592 23.322561 ( 0.0000, 0.0000, 0.0000) 9 O 3.198716 0.015548 22.727748 ( 0.0000, 0.0000, 0.0000) 10 O 1.242863 1.571589 21.413615 ( 0.0000, 0.0000, 0.0000) 11 O 5.152844 1.571768 21.410007 ( 0.0000, 0.0000, 0.0000) 12 O -0.001993 -0.021190 25.904840 ( 0.0000, 0.0000, 0.0000) 13 O 4.457528 1.534010 24.674994 ( 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 3.197996 3.112867 20.175937 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007131 3.076895 23.434743 ( 0.0000, 0.0000, 0.0000) 23 O 3.198752 3.100463 22.732672 ( 0.0000, 0.0000, 0.0000) 24 O 1.236566 4.676845 21.422735 ( 0.0000, 0.0000, 0.0000) 25 O 5.158553 4.676958 21.420805 ( 0.0000, 0.0000, 0.0000) 26 O 4.463984 4.609372 24.660814 ( 0.0000, 0.0000, 0.0000) 27 O 1.925159 4.608571 24.656911 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197321 6.215429 20.189248 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004018 6.293740 23.356767 ( 0.0000, 0.0000, 0.0000) 37 O 3.197656 6.182211 22.758698 ( 0.0000, 0.0000, 0.0000) 38 O 1.252440 7.766610 21.407639 ( 0.0000, 0.0000, 0.0000) 39 O 5.142720 7.765930 21.405905 ( 0.0000, 0.0000, 0.0000) 40 O -0.002448 6.183938 25.919759 ( 0.0000, 0.0000, 0.0000) 41 O 4.416885 7.775647 24.609529 ( 0.0000, 0.0000, 0.0000) 42 O 1.971490 7.777447 24.605796 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000222 0.008406 21.396817 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198184 1.553719 21.455020 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194768 -0.024424 24.874206 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003690 1.441724 24.514822 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000353 3.118514 21.442961 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197711 4.656557 21.463687 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194674 3.088727 24.844013 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000225 6.235645 21.357769 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197695 7.773765 21.471806 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194476 6.217564 24.795915 ( 0.0000, 0.0000, 0.0000) 68 O 3.182821 6.160092 26.490917 ( 0.0000, 0.0000, 0.0000) 69 O 3.194096 3.121438 26.550424 ( 0.0000, 0.0000, 0.0000) 70 O 3.192177 -0.001440 26.566488 ( 0.0000, 0.0000, 0.0000) 71 O 1.931867 1.534280 24.671538 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002625 7.787262 24.964371 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002618 4.946003 24.549438 ( 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 14:03:25 -2.06 +inf -534.924301 4 1 iter: 2 14:04:25 -1.10 -1.96 -675.956049 37 1 iter: 3 14:05:24 -1.45 -1.08 -538.431324 36 1 iter: 4 14:06:24 -1.62 -1.83 -534.223217 3 1 iter: 5 14:07:23 -2.30 -2.20 -533.865048 4 1 iter: 6 14:08:22 -2.72 -2.39 -533.655736 3 1 iter: 7 14:09:21 -2.51 -2.66 -533.600396 4 1 iter: 8 14:10:21 -3.11 -2.37 -533.480341 4 1 iter: 9 14:11:20 -3.54 -3.02 -533.433173 3 1 iter: 10 14:12:20 -3.72 -3.28 -533.432163 2 1 iter: 11 14:13:19 -3.97 -3.00 -533.428236 3 1 iter: 12 14:14:18 -4.19 -3.23 -533.443277 3 1 iter: 13 14:15:18 -4.63 -3.10 -533.444038 3 1 iter: 14 14:16:17 -4.86 -3.10 -533.446009 2 1 iter: 15 14:17:17 -4.57 -3.07 -533.426724 3 1 iter: 16 14:18:16 -4.90 -3.12 -533.425160 3 1 iter: 17 14:19:16 -4.79 -3.50 -533.426658 3 1 iter: 18 14:20:15 -5.50 -3.90 -533.428273 2 1 iter: 19 14:21:14 -5.65 -3.90 -533.425671 3 1 iter: 20 14:22:14 -5.75 -3.93 -533.427207 2 1 iter: 21 14:23:13 -6.12 -4.24 -533.426327 2 1 iter: 22 14:24:12 -6.58 -4.10 -533.427112 2 1 iter: 23 14:25:12 -6.68 -4.12 -533.427401 2 1 iter: 24 14:26:11 -6.64 -4.26 -533.427890 2 1 iter: 25 14:27:10 -7.01 -4.23 -533.427577 2 1 iter: 26 14:28:10 -7.05 -4.25 -533.427247 2 1 iter: 27 14:29:09 -7.28 -4.64 -533.427062 2 1 iter: 28 14:30:09 -7.12 -4.66 -533.427536 2 1 iter: 29 14:31:08 -7.05 -4.63 -533.427157 2 1 iter: 30 14:32:08 -7.48 -4.73 -533.427134 2 1 Converged after 30 iterations. Dipole moment: (-54.752564, -42.837650, -0.322577) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.534165 Potential: -587.799355 External: +0.000000 XC: -393.519805 Entropy (-ST): -1.774932 Local: +24.245327 -------------------------- Free energy: -534.314600 Extrapolated: -533.427134 Dipole-layer corrected work functions: 5.686132, 6.664802 eV Fermi level: -6.17547 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30198 0.51993 0 337 -6.24910 0.45079 0 338 -6.14855 0.28874 0 339 -6.09787 0.21012 1 336 -6.26493 0.47323 1 337 -6.19834 0.37129 1 338 -6.18442 0.34824 1 339 -6.14526 0.28337 No gap Forces in eV/Ang: 0 O 0.00031 0.02078 -0.35230 1 O 0.00021 0.01580 0.53416 2 O -0.46085 -0.00199 -0.65681 3 O 0.46105 -0.00201 -0.65670 4 O 0.00058 0.03796 0.01128 5 O 0.00348 -0.06754 0.16149 6 O -0.03313 -0.00053 -0.02322 7 O 0.03359 -0.00011 -0.02147 8 O 0.00264 0.09149 0.20131 9 O -0.00186 -0.01789 -0.00265 10 O -0.02272 -0.06713 0.06916 11 O 0.02184 -0.07510 0.07015 12 O -0.00753 0.04613 0.02128 13 O 0.00775 -0.02546 -0.00309 14 O 0.00008 -0.00116 -0.33884 15 O -0.00019 -0.00861 0.50060 16 O -0.45697 0.00597 -0.66233 17 O 0.45700 0.00582 -0.66227 18 O -0.00223 -0.01422 0.04008 19 O 0.00421 0.02595 0.40182 20 O -0.03515 0.00543 -0.02904 21 O 0.03517 0.00477 -0.02895 22 O 0.01153 -0.07799 0.01477 23 O -0.00522 0.01922 0.00754 24 O -0.01936 -0.00183 0.01575 25 O 0.01773 -0.00336 0.01541 26 O 0.05175 0.01013 -0.06570 27 O -0.06119 -0.00582 -0.07084 28 O 0.00059 -0.03229 -0.38870 29 O 0.00040 0.00166 0.50442 30 O -0.45337 -0.00373 -0.66454 31 O 0.45332 -0.00372 -0.66457 32 O 0.00011 -0.01375 -0.01851 33 O 0.00408 -0.02131 -0.13147 34 O -0.03767 -0.00714 -0.01722 35 O 0.03769 -0.00663 -0.01747 36 O 0.01178 -0.15708 0.41353 37 O 0.00012 0.04733 0.00400 38 O 0.04605 -0.00252 -0.06242 39 O -0.05657 -0.00440 -0.06839 40 O -0.00882 -0.09951 -0.13050 41 O 0.03356 -0.02826 0.07407 42 O -0.04086 -0.02917 0.05903 43 O 0.00004 -0.00390 1.41193 44 O -0.00001 0.00253 1.40354 45 O 0.00015 0.00188 1.39917 46 Ru 0.00012 -0.00548 1.62565 47 Ru 0.00001 0.00548 -2.37349 48 Ru -0.00064 -0.04845 0.42462 49 Ru -0.00193 0.06141 -0.26795 50 Ru -0.00112 0.09943 0.04827 51 Ru -0.00326 -0.01330 0.04942 52 Ru -0.01028 0.00177 0.03401 53 Ru -0.00294 -0.02597 0.09623 54 Ru 0.00019 0.00771 1.62751 55 Ru -0.00023 0.00435 -2.36412 56 Ru 0.00084 0.00409 0.38853 57 Ru -0.00173 -0.05862 -0.29494 58 Ru 0.00035 0.00583 -0.08524 59 Ru -0.00175 0.00354 -0.02546 60 Ru -0.00149 -0.06663 -0.01255 61 Ru 0.00018 -0.00204 1.64012 62 Ru -0.00028 -0.01275 -2.37283 63 Ru -0.00093 0.02232 0.44745 64 Ru -0.00231 0.03697 -0.44894 65 Ru -0.00077 -0.02481 -0.02626 66 Ru 0.00037 0.00898 -0.06225 67 Ru -0.00361 0.04152 0.05147 68 O 0.00822 -0.06565 0.07473 69 O 0.01026 -0.08253 0.05776 70 O -0.01910 0.02186 0.08973 71 O 0.00273 -0.02825 -0.02417 72 Ti -0.00003 0.26656 -0.16401 73 Ti 0.00624 0.19617 -0.24871 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197492 -0.000656 20.186606 ( 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 -0.008570 -0.051953 23.327510 ( 0.0000, 0.0000, 0.0000) 9 O 3.198596 0.015777 22.728071 ( 0.0000, 0.0000, 0.0000) 10 O 1.241352 1.569785 21.417634 ( 0.0000, 0.0000, 0.0000) 11 O 5.154272 1.570108 21.414064 ( 0.0000, 0.0000, 0.0000) 12 O -0.002177 -0.015949 25.911224 ( 0.0000, 0.0000, 0.0000) 13 O 4.455563 1.531483 24.673482 ( 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 3.197928 3.112551 20.177040 ( 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 -0.006713 3.076260 23.431217 ( 0.0000, 0.0000, 0.0000) 23 O 3.198528 3.100838 22.732986 ( 0.0000, 0.0000, 0.0000) 24 O 1.235753 4.677061 21.422552 ( 0.0000, 0.0000, 0.0000) 25 O 5.159261 4.677085 21.420620 ( 0.0000, 0.0000, 0.0000) 26 O 4.463761 4.611235 24.658650 ( 0.0000, 0.0000, 0.0000) 27 O 1.925466 4.610401 24.654829 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197330 6.215044 20.189097 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003918 6.298254 23.360007 ( 0.0000, 0.0000, 0.0000) 37 O 3.197636 6.182036 22.759645 ( 0.0000, 0.0000, 0.0000) 38 O 1.255282 7.767091 21.402571 ( 0.0000, 0.0000, 0.0000) 39 O 5.139711 7.766383 21.400748 ( 0.0000, 0.0000, 0.0000) 40 O -0.002426 6.182646 25.911277 ( 0.0000, 0.0000, 0.0000) 41 O 4.416724 7.774588 24.611592 ( 0.0000, 0.0000, 0.0000) 42 O 1.971334 7.776409 24.607498 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000268 0.007529 21.398381 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198084 1.553629 21.457160 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194599 -0.025722 24.876337 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003631 1.442223 24.522115 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000374 3.118259 21.441530 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197609 4.656890 21.463747 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194757 3.086284 24.844964 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000275 6.236567 21.358724 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197650 7.773723 21.471662 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194418 6.217263 24.797391 ( 0.0000, 0.0000, 0.0000) 68 O 3.182720 6.156874 26.492954 ( 0.0000, 0.0000, 0.0000) 69 O 3.194426 3.118642 26.553165 ( 0.0000, 0.0000, 0.0000) 70 O 3.191689 -0.000357 26.569551 ( 0.0000, 0.0000, 0.0000) 71 O 1.933920 1.531652 24.669570 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002683 7.793821 24.961628 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002365 4.944704 24.544780 ( 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 14:34:17 -2.79 +inf -533.442806 3 1 iter: 2 14:35:17 -2.96 -2.88 -535.381972 3 1 iter: 3 14:36:16 -3.11 -1.99 -533.559080 3 1 iter: 4 14:37:16 -3.74 -2.57 -533.454751 3 1 iter: 5 14:38:16 -4.49 -3.20 -533.442907 3 1 iter: 6 14:39:15 -4.80 -3.35 -533.436790 2 1 iter: 7 14:40:14 -5.22 -3.31 -533.443660 3 1 iter: 8 14:41:14 -5.10 -3.57 -533.438508 2 1 iter: 9 14:42:13 -5.53 -3.66 -533.436704 2 1 iter: 10 14:43:12 -5.47 -3.80 -533.437586 3 1 iter: 11 14:44:12 -5.57 -3.58 -533.436849 3 1 iter: 12 14:45:11 -5.65 -3.94 -533.436636 2 1 iter: 13 14:46:10 -5.85 -3.95 -533.434283 2 1 iter: 14 14:47:10 -6.41 -3.80 -533.435429 2 1 iter: 15 14:48:09 -6.49 -4.10 -533.435625 2 1 iter: 16 14:49:09 -6.65 -4.45 -533.435578 2 1 iter: 17 14:50:09 -7.19 -4.45 -533.435657 2 1 iter: 18 14:51:08 -7.46 -4.34 -533.435669 2 1 Converged after 18 iterations. Dipole moment: (-54.791044, -43.233166, -0.323887) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.618068 Potential: -587.048030 External: +0.000000 XC: -393.368895 Entropy (-ST): -1.775654 Local: +24.251014 -------------------------- Free energy: -534.323496 Extrapolated: -533.435669 Dipole-layer corrected work functions: 5.686003, 6.668650 eV Fermi level: -6.17733 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30306 0.51905 0 337 -6.25070 0.45042 0 338 -6.14971 0.28759 0 339 -6.10014 0.21072 1 336 -6.26653 0.47287 1 337 -6.20001 0.37097 1 338 -6.18627 0.34823 1 339 -6.14746 0.28392 No gap Forces in eV/Ang: 0 O 0.00029 0.01852 -0.35168 1 O 0.00020 0.01627 0.53501 2 O -0.46175 -0.00183 -0.65532 3 O 0.46194 -0.00186 -0.65522 4 O 0.00082 0.03360 -0.02242 5 O 0.00327 -0.05769 0.17848 6 O -0.03401 0.00028 -0.02099 7 O 0.03441 0.00061 -0.01941 8 O 0.00635 0.09023 0.16579 9 O -0.00099 -0.04436 -0.00302 10 O 0.00411 -0.03406 0.03240 11 O -0.00374 -0.04763 0.03717 12 O -0.01002 0.00948 -0.00510 13 O 0.04293 -0.01288 0.02453 14 O 0.00008 -0.00170 -0.33872 15 O -0.00018 -0.00870 0.50108 16 O -0.45755 0.00593 -0.66086 17 O 0.45759 0.00579 -0.66079 18 O -0.00266 -0.02149 0.04311 19 O 0.00414 0.01490 0.39889 20 O -0.03609 0.00399 -0.02829 21 O 0.03609 0.00341 -0.02826 22 O 0.00713 -0.10763 0.09238 23 O -0.00413 0.02244 0.00530 24 O -0.01068 -0.00062 0.02196 25 O 0.00879 -0.00148 0.02181 26 O 0.01574 -0.03403 -0.05578 27 O -0.02776 -0.05619 -0.05872 28 O 0.00056 -0.03016 -0.38802 29 O 0.00036 0.00154 0.50470 30 O -0.45441 -0.00384 -0.66326 31 O 0.45437 -0.00382 -0.66329 32 O -0.00035 -0.01644 -0.02276 33 O 0.00388 -0.02542 -0.12785 34 O -0.04085 -0.00583 -0.01676 35 O 0.04087 -0.00533 -0.01697 36 O 0.01044 -0.10922 0.27086 37 O 0.00006 0.06220 -0.01382 38 O 0.01162 -0.00664 -0.01956 39 O -0.01625 -0.00631 -0.02265 40 O -0.00799 -0.01352 -0.08803 41 O 0.01885 -0.01326 0.07696 42 O -0.02826 -0.01191 0.05613 43 O 0.00005 -0.00398 1.41048 44 O -0.00001 0.00214 1.40138 45 O 0.00015 0.00201 1.39793 46 Ru 0.00011 -0.00559 1.62824 47 Ru -0.00001 0.00564 -2.37141 48 Ru -0.00059 -0.04634 0.43792 49 Ru -0.00181 0.05868 -0.26487 50 Ru -0.00236 0.07646 0.04986 51 Ru -0.00190 -0.00734 0.02750 52 Ru -0.00776 -0.00262 0.06407 53 Ru -0.00315 0.02149 -0.00951 54 Ru 0.00017 0.00768 1.62942 55 Ru -0.00023 0.00406 -2.36291 56 Ru 0.00085 0.00291 0.39779 57 Ru -0.00159 -0.05340 -0.29533 58 Ru 0.00040 -0.00619 -0.06460 59 Ru -0.00048 0.00798 -0.01416 60 Ru -0.00175 0.00847 0.02272 61 Ru 0.00017 -0.00173 1.64260 62 Ru -0.00027 -0.01261 -2.37231 63 Ru -0.00084 0.02204 0.44632 64 Ru -0.00220 0.03637 -0.44506 65 Ru -0.00136 -0.01001 -0.03673 66 Ru -0.00035 0.00482 -0.05672 67 Ru -0.00342 0.01280 0.08271 68 O 0.01597 -0.05239 0.04895 69 O 0.00476 -0.07921 -0.03383 70 O -0.01522 0.01473 0.04904 71 O -0.04252 -0.00882 0.00356 72 Ti 0.00196 0.21261 -0.07869 73 Ti 0.00106 0.19991 -0.23604 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197495 0.001819 20.188252 ( 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 -0.008172 -0.055237 23.336245 ( 0.0000, 0.0000, 0.0000) 9 O 3.198389 0.015150 22.728721 ( 0.0000, 0.0000, 0.0000) 10 O 1.239528 1.567590 21.423954 ( 0.0000, 0.0000, 0.0000) 11 O 5.156021 1.567808 21.420599 ( 0.0000, 0.0000, 0.0000) 12 O -0.002669 -0.009311 25.921997 ( 0.0000, 0.0000, 0.0000) 13 O 4.454523 1.527565 24.672254 ( 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 3.197770 3.111659 20.179338 ( 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 -0.006100 3.074094 23.430758 ( 0.0000, 0.0000, 0.0000) 23 O 3.198123 3.101834 22.733817 ( 0.0000, 0.0000, 0.0000) 24 O 1.234500 4.677479 21.422613 ( 0.0000, 0.0000, 0.0000) 25 O 5.160316 4.677354 21.420671 ( 0.0000, 0.0000, 0.0000) 26 O 4.463567 4.612162 24.655848 ( 0.0000, 0.0000, 0.0000) 27 O 1.925598 4.610842 24.652170 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197329 6.214209 20.188580 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003603 6.306781 23.363461 ( 0.0000, 0.0000, 0.0000) 37 O 3.197599 6.182325 22.761097 ( 0.0000, 0.0000, 0.0000) 38 O 1.259204 7.767717 21.395383 ( 0.0000, 0.0000, 0.0000) 39 O 5.135534 7.767001 21.393392 ( 0.0000, 0.0000, 0.0000) 40 O -0.002526 6.181856 25.897829 ( 0.0000, 0.0000, 0.0000) 41 O 4.416380 7.773048 24.615666 ( 0.0000, 0.0000, 0.0000) 42 O 1.971085 7.774976 24.610683 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000391 0.006780 21.401067 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197931 1.553589 21.460490 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194315 -0.028093 24.880825 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003568 1.442492 24.528954 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000403 3.117771 21.439376 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197460 4.657547 21.464055 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194863 3.083802 24.846699 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000392 6.238428 21.357796 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197549 7.773662 21.471068 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194307 6.216440 24.800689 ( 0.0000, 0.0000, 0.0000) 68 O 3.182940 6.151131 26.496299 ( 0.0000, 0.0000, 0.0000) 69 O 3.194918 3.113563 26.555628 ( 0.0000, 0.0000, 0.0000) 70 O 3.190810 0.001399 26.574469 ( 0.0000, 0.0000, 0.0000) 71 O 1.934940 1.527817 24.667632 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002689 7.806553 24.959906 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002085 4.947837 24.531149 ( 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 14:53:18 -2.40 +inf -533.500781 3 1 iter: 2 14:54:18 -2.71 -2.79 -537.716270 3 1 iter: 3 14:55:18 -3.08 -1.74 -533.499509 3 1 iter: 4 14:56:18 -3.56 -2.70 -533.445896 3 1 iter: 5 14:57:18 -4.20 -3.33 -533.447675 3 1 iter: 6 14:58:17 -4.68 -3.17 -533.441216 3 1 iter: 7 14:59:17 -4.62 -3.12 -533.437632 3 1 iter: 8 15:00:16 -4.74 -3.30 -533.456105 3 1 iter: 9 15:01:15 -5.19 -3.17 -533.447011 2 1 iter: 10 15:02:15 -5.31 -3.65 -533.451984 2 1 iter: 11 15:03:14 -5.28 -3.30 -533.441817 3 1 iter: 12 15:04:13 -5.27 -3.42 -533.443873 3 1 iter: 13 15:05:13 -5.45 -3.66 -533.443390 2 1 iter: 14 15:06:12 -5.66 -3.72 -533.445986 3 1 iter: 15 15:07:11 -6.03 -4.08 -533.445284 2 1 iter: 16 15:08:11 -6.32 -4.15 -533.446018 2 1 iter: 17 15:09:10 -6.74 -4.04 -533.444603 2 1 iter: 18 15:10:09 -7.00 -4.17 -533.445237 2 1 iter: 19 15:11:09 -6.99 -4.41 -533.444875 2 1 iter: 20 15:12:08 -7.39 -4.48 -533.445247 2 1 iter: 21 15:13:08 -7.23 -4.58 -533.444942 2 1 iter: 22 15:14:07 -7.34 -4.44 -533.445188 2 1 iter: 23 15:15:07 -7.67 -4.64 -533.444922 2 1 Converged after 23 iterations. Dipole moment: (-54.834753, -43.565559, -0.325724) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.021967 Potential: -586.562157 External: +0.000000 XC: -393.275350 Entropy (-ST): -1.775592 Local: +24.258414 -------------------------- Free energy: -534.332718 Extrapolated: -533.444922 Dipole-layer corrected work functions: 5.686274, 6.674493 eV Fermi level: -6.18038 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30569 0.51855 0 337 -6.25362 0.45021 0 338 -6.15122 0.28506 0 339 -6.10382 0.21161 1 336 -6.26937 0.47257 1 337 -6.20288 0.37067 1 338 -6.18950 0.34852 1 339 -6.15121 0.28506 No gap Forces in eV/Ang: 0 O 0.00026 0.01687 -0.35060 1 O 0.00019 0.01718 0.53627 2 O -0.46147 -0.00152 -0.65587 3 O 0.46165 -0.00154 -0.65577 4 O 0.00049 0.01103 -0.05387 5 O 0.00303 -0.04460 0.20775 6 O -0.03451 0.00162 -0.02254 7 O 0.03480 0.00181 -0.02124 8 O 0.00370 0.08601 0.06247 9 O -0.00075 -0.05985 -0.00579 10 O 0.02908 0.00859 -0.02093 11 O -0.04086 0.00029 -0.01507 12 O -0.00306 0.00888 -0.02028 13 O 0.03473 0.00265 0.04361 14 O 0.00008 -0.00306 -0.34065 15 O -0.00011 -0.00896 0.50160 16 O -0.45687 0.00589 -0.66147 17 O 0.45690 0.00577 -0.66140 18 O -0.00264 -0.02029 0.03317 19 O 0.00374 0.00723 0.39775 20 O -0.03647 0.00201 -0.02718 21 O 0.03640 0.00149 -0.02728 22 O 0.00243 -0.09032 0.08161 23 O -0.00208 0.00936 -0.00104 24 O -0.00454 -0.00071 0.02804 25 O 0.00194 -0.00009 0.02786 26 O -0.02958 -0.05108 -0.04777 27 O 0.02132 -0.06626 -0.04780 28 O 0.00052 -0.02669 -0.38732 29 O 0.00031 0.00101 0.50474 30 O -0.45427 -0.00409 -0.66407 31 O 0.45423 -0.00407 -0.66409 32 O -0.00080 -0.00998 -0.02675 33 O 0.00340 -0.03110 -0.14686 34 O -0.04290 -0.00473 -0.01442 35 O 0.04290 -0.00421 -0.01467 36 O 0.00326 -0.02947 0.01066 37 O -0.00042 0.07225 -0.02748 38 O -0.06044 -0.00055 0.04063 39 O 0.06512 -0.00043 0.04306 40 O -0.00511 0.07860 -0.01415 41 O -0.01069 -0.00283 0.07503 42 O -0.00086 0.00087 0.04546 43 O 0.00006 -0.00373 1.41173 44 O -0.00000 0.00178 1.40193 45 O 0.00014 0.00184 1.39915 46 Ru 0.00009 -0.00595 1.62589 47 Ru -0.00005 0.00555 -2.37096 48 Ru -0.00049 -0.04285 0.44699 49 Ru -0.00156 0.04914 -0.26221 50 Ru -0.00037 0.03730 0.02945 51 Ru -0.00132 -0.01825 0.02361 52 Ru -0.00656 0.02056 0.06446 53 Ru -0.00402 0.04251 -0.06325 54 Ru 0.00015 0.00770 1.62623 55 Ru -0.00024 0.00436 -2.36359 56 Ru 0.00060 0.00182 0.40995 57 Ru -0.00134 -0.04707 -0.29765 58 Ru 0.00040 -0.01759 0.00062 59 Ru -0.00018 0.01463 0.00706 60 Ru -0.00189 0.04175 0.00601 61 Ru 0.00016 -0.00123 1.63964 62 Ru -0.00027 -0.01277 -2.37457 63 Ru -0.00069 0.02064 0.44414 64 Ru -0.00197 0.03895 -0.43765 65 Ru -0.00081 -0.00559 -0.03030 66 Ru -0.00145 0.01060 -0.05758 67 Ru -0.00525 -0.05300 0.09238 68 O 0.02304 -0.03144 0.03699 69 O -0.00280 -0.06710 -0.09000 70 O 0.00318 0.00466 0.01064 71 O -0.03591 0.01639 0.02744 72 Ti 0.00343 0.04116 -0.00982 73 Ti -0.00575 0.16516 -0.14032 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197504 0.002682 20.187774 ( 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 -0.008048 -0.055286 23.339647 ( 0.0000, 0.0000, 0.0000) 9 O 3.198311 0.013957 22.728841 ( 0.0000, 0.0000, 0.0000) 10 O 1.239517 1.567197 21.425425 ( 0.0000, 0.0000, 0.0000) 11 O 5.155809 1.567222 21.422247 ( 0.0000, 0.0000, 0.0000) 12 O -0.002868 -0.007596 25.924954 ( 0.0000, 0.0000, 0.0000) 13 O 4.455098 1.526581 24.672798 ( 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 3.197676 3.111067 20.180551 ( 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 -0.005904 3.072170 23.432886 ( 0.0000, 0.0000, 0.0000) 23 O 3.197966 3.102283 22.734121 ( 0.0000, 0.0000, 0.0000) 24 O 1.234053 4.677590 21.423122 ( 0.0000, 0.0000, 0.0000) 25 O 5.160661 4.677432 21.421171 ( 0.0000, 0.0000, 0.0000) 26 O 4.463376 4.611343 24.654561 ( 0.0000, 0.0000, 0.0000) 27 O 1.925620 4.609612 24.650915 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197315 6.213819 20.187977 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003418 6.309067 23.364216 ( 0.0000, 0.0000, 0.0000) 37 O 3.197580 6.183562 22.761172 ( 0.0000, 0.0000, 0.0000) 38 O 1.259238 7.767880 21.394204 ( 0.0000, 0.0000, 0.0000) 39 O 5.135478 7.767155 21.392179 ( 0.0000, 0.0000, 0.0000) 40 O -0.002676 6.182700 25.893962 ( 0.0000, 0.0000, 0.0000) 41 O 4.416125 7.772534 24.618084 ( 0.0000, 0.0000, 0.0000) 42 O 1.970995 7.774557 24.612348 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000426 0.007451 21.402202 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197863 1.553260 21.461899 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194120 -0.028421 24.882944 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003621 1.442617 24.529054 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000404 3.117419 21.438863 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197412 4.657958 21.464288 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194854 3.083549 24.846684 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000440 6.238831 21.356376 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197494 7.773866 21.469890 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194186 6.215424 24.802837 ( 0.0000, 0.0000, 0.0000) 68 O 3.183426 6.148900 26.498099 ( 0.0000, 0.0000, 0.0000) 69 O 3.195022 3.111031 26.555207 ( 0.0000, 0.0000, 0.0000) 70 O 3.190622 0.001972 26.576273 ( 0.0000, 0.0000, 0.0000) 71 O 1.934366 1.527113 24.667758 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002622 7.811206 24.959629 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002113 4.952420 24.523873 ( 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 15:17:17 -3.09 +inf -533.763730 3 1 iter: 2 15:18:16 -2.06 -2.39 -562.602815 34 1 iter: 3 15:19:16 -2.27 -1.43 -533.519634 4 1 iter: 4 15:20:16 -2.96 -2.80 -533.478945 3 1 iter: 5 15:21:15 -3.61 -3.09 -533.458603 3 1 iter: 6 15:22:15 -4.21 -3.38 -533.452506 3 1 iter: 7 15:23:14 -4.56 -3.41 -533.447643 2 1 iter: 8 15:24:13 -4.62 -3.40 -533.453852 3 1 iter: 9 15:25:13 -5.22 -3.52 -533.447408 3 1 iter: 10 15:26:12 -5.24 -3.46 -533.450451 3 1 iter: 11 15:27:12 -5.59 -3.86 -533.449085 3 1 iter: 12 15:28:11 -5.79 -3.86 -533.449410 2 1 iter: 13 15:29:10 -5.95 -4.11 -533.447829 2 1 iter: 14 15:30:10 -6.12 -3.93 -533.449025 2 1 iter: 15 15:31:09 -6.34 -4.16 -533.448434 2 1 iter: 16 15:32:09 -6.52 -4.53 -533.448779 2 1 iter: 17 15:33:08 -6.98 -4.63 -533.448643 2 1 iter: 18 15:34:08 -7.36 -4.56 -533.448799 2 1 iter: 19 15:35:08 -7.62 -4.71 -533.448488 2 1 Converged after 19 iterations. Dipole moment: (-54.839008, -43.732585, -0.326730) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.336436 Potential: -586.826699 External: +0.000000 XC: -393.329703 Entropy (-ST): -1.775886 Local: +24.259420 -------------------------- Free energy: -534.336431 Extrapolated: -533.448488 Dipole-layer corrected work functions: 5.685928, 6.677199 eV Fermi level: -6.18156 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30683 0.51851 0 337 -6.25485 0.45028 0 338 -6.15200 0.28441 0 339 -6.10516 0.21184 1 336 -6.27063 0.47268 1 337 -6.20405 0.37065 1 338 -6.19084 0.34878 1 339 -6.15282 0.28575 No gap Forces in eV/Ang: 0 O 0.00024 0.01648 -0.35026 1 O 0.00016 0.01757 0.53593 2 O -0.46254 -0.00139 -0.65573 3 O 0.46272 -0.00140 -0.65563 4 O -0.00015 0.00678 -0.03968 5 O 0.00297 -0.03705 0.21715 6 O -0.03444 0.00308 -0.02287 7 O 0.03471 0.00314 -0.02178 8 O 0.00446 0.04233 0.03228 9 O -0.00112 -0.05761 -0.00898 10 O 0.02335 0.01062 -0.01593 11 O -0.03395 0.00922 -0.01159 12 O -0.00118 0.02140 -0.00983 13 O 0.00915 0.00272 0.03929 14 O 0.00005 -0.00305 -0.34098 15 O -0.00006 -0.00926 0.50151 16 O -0.45777 0.00579 -0.66140 17 O 0.45780 0.00568 -0.66133 18 O -0.00244 -0.01566 0.03182 19 O 0.00329 0.00538 0.40394 20 O -0.03679 0.00052 -0.02657 21 O 0.03670 0.00007 -0.02682 22 O -0.00078 -0.04042 0.03514 23 O -0.00099 -0.00254 -0.00484 24 O -0.00116 -0.00111 0.02668 25 O -0.00165 -0.00038 0.02692 26 O -0.03292 -0.02753 -0.04904 27 O 0.02731 -0.03293 -0.04348 28 O 0.00051 -0.02538 -0.38604 29 O 0.00030 0.00078 0.50326 30 O -0.45535 -0.00411 -0.66401 31 O 0.45531 -0.00409 -0.66403 32 O -0.00101 -0.00681 -0.01806 33 O 0.00317 -0.03380 -0.16147 34 O -0.04326 -0.00482 -0.01503 35 O 0.04325 -0.00429 -0.01526 36 O 0.00103 0.06286 -0.11316 37 O -0.00064 0.06290 -0.02445 38 O -0.06021 0.00595 0.03764 39 O 0.06358 0.00680 0.04012 40 O -0.00069 0.06029 -0.02659 41 O -0.03053 0.00089 0.08405 42 O 0.01778 0.00536 0.05306 43 O 0.00006 -0.00314 1.41541 44 O -0.00001 0.00163 1.40570 45 O 0.00014 0.00149 1.40264 46 Ru 0.00009 -0.00597 1.62722 47 Ru -0.00007 0.00521 -2.37077 48 Ru -0.00041 -0.03954 0.44206 49 Ru -0.00149 0.04535 -0.25947 50 Ru -0.00043 0.01176 0.01571 51 Ru -0.00174 -0.01966 0.01043 52 Ru -0.00389 0.01835 0.03733 53 Ru -0.00330 0.05718 -0.03055 54 Ru 0.00015 0.00749 1.62738 55 Ru -0.00024 0.00475 -2.36290 56 Ru 0.00046 0.00012 0.41876 57 Ru -0.00128 -0.04798 -0.29996 58 Ru -0.00202 -0.02012 0.03064 59 Ru 0.00032 0.01330 0.01750 60 Ru -0.00090 0.03614 -0.01150 61 Ru 0.00016 -0.00100 1.64072 62 Ru -0.00025 -0.01279 -2.37447 63 Ru -0.00064 0.01877 0.43790 64 Ru -0.00185 0.04207 -0.43695 65 Ru -0.00011 -0.00360 -0.01603 66 Ru -0.00015 0.00594 -0.03621 67 Ru -0.00629 -0.05683 0.06673 68 O 0.01794 -0.03668 0.04243 69 O -0.00127 -0.06356 -0.06969 70 O 0.00883 0.00647 0.01665 71 O -0.00952 0.01351 0.02638 72 Ti 0.00142 -0.01133 0.00888 73 Ti -0.00616 0.05780 -0.06424 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197502 0.005741 20.187463 ( 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 -0.007558 -0.060636 23.350343 ( 0.0000, 0.0000, 0.0000) 9 O 3.197971 0.010406 22.729532 ( 0.0000, 0.0000, 0.0000) 10 O 1.238692 1.566242 21.432241 ( 0.0000, 0.0000, 0.0000) 11 O 5.155866 1.565997 21.429570 ( 0.0000, 0.0000, 0.0000) 12 O -0.003466 -0.000357 25.939728 ( 0.0000, 0.0000, 0.0000) 13 O 4.455918 1.522105 24.674046 ( 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 3.197345 3.109237 20.184710 ( 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 -0.005302 3.068896 23.438759 ( 0.0000, 0.0000, 0.0000) 23 O 3.197398 3.103451 22.735472 ( 0.0000, 0.0000, 0.0000) 24 O 1.232437 4.678143 21.424505 ( 0.0000, 0.0000, 0.0000) 25 O 5.161882 4.677841 21.422535 ( 0.0000, 0.0000, 0.0000) 26 O 4.462651 4.609469 24.650879 ( 0.0000, 0.0000, 0.0000) 27 O 1.926042 4.606815 24.647670 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197262 6.212582 20.186484 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003003 6.325059 23.358132 ( 0.0000, 0.0000, 0.0000) 37 O 3.197489 6.186259 22.762506 ( 0.0000, 0.0000, 0.0000) 38 O 1.260136 7.769028 21.388340 ( 0.0000, 0.0000, 0.0000) 39 O 5.134479 7.768301 21.386238 ( 0.0000, 0.0000, 0.0000) 40 O -0.002932 6.184959 25.877555 ( 0.0000, 0.0000, 0.0000) 41 O 4.414123 7.770727 24.626666 ( 0.0000, 0.0000, 0.0000) 42 O 1.971758 7.773133 24.618351 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000555 0.007490 21.405304 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197603 1.552179 21.466753 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193603 -0.030383 24.890137 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003711 1.442173 24.530514 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000507 3.116262 21.439069 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197225 4.659393 21.465869 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194923 3.081908 24.846885 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000600 6.241210 21.351151 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197316 7.774288 21.467442 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193769 6.211189 24.809425 ( 0.0000, 0.0000, 0.0000) 68 O 3.184723 6.139891 26.503976 ( 0.0000, 0.0000, 0.0000) 69 O 3.195487 3.102314 26.554594 ( 0.0000, 0.0000, 0.0000) 70 O 3.190158 0.004304 26.582993 ( 0.0000, 0.0000, 0.0000) 71 O 1.933589 1.523511 24.668011 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002492 7.826218 24.961541 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002191 4.965577 24.497096 ( 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 15:37:17 -2.06 +inf -533.587868 3 1 iter: 2 15:38:16 -2.29 -2.59 -545.676611 4 1 iter: 3 15:39:16 -2.58 -1.57 -533.488205 4 1 iter: 4 15:40:15 -3.21 -2.92 -533.466324 3 1 iter: 5 15:41:14 -4.01 -3.19 -533.457483 2 1 iter: 6 15:42:14 -4.32 -3.03 -533.447383 3 1 iter: 7 15:43:13 -4.67 -3.12 -533.452187 3 1 iter: 8 15:44:12 -4.55 -3.02 -533.462619 2 1 iter: 9 15:45:12 -4.91 -3.16 -533.456970 2 1 iter: 10 15:46:11 -5.08 -3.31 -533.451843 3 1 iter: 11 15:47:10 -5.09 -3.58 -533.452965 2 1 iter: 12 15:48:09 -5.19 -3.62 -533.448749 3 1 iter: 13 15:49:09 -5.36 -3.41 -533.451928 3 1 iter: 14 15:50:09 -5.46 -3.50 -533.456014 3 1 iter: 15 15:51:09 -5.48 -3.36 -533.450982 2 1 iter: 16 15:52:09 -5.96 -4.07 -533.450880 2 1 iter: 17 15:53:09 -6.38 -4.01 -533.451550 2 1 iter: 18 15:54:09 -6.83 -4.36 -533.451258 2 1 iter: 19 15:55:08 -6.88 -4.40 -533.451729 2 1 iter: 20 15:56:08 -6.61 -4.36 -533.451484 2 1 iter: 21 15:57:08 -6.71 -4.55 -533.451020 2 1 iter: 22 15:58:08 -7.05 -4.50 -533.451141 2 1 iter: 23 15:59:08 -7.49 -4.62 -533.451737 2 1 Converged after 23 iterations. Dipole moment: (-54.858627, -43.843281, -0.330606) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.384885 Potential: -586.869709 External: +0.000000 XC: -393.346470 Entropy (-ST): -1.775340 Local: +24.267227 -------------------------- Free energy: -534.339406 Extrapolated: -533.451737 Dipole-layer corrected work functions: 5.684820, 6.687849 eV Fermi level: -6.18633 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.31210 0.51908 0 337 -6.26045 0.45150 0 338 -6.15513 0.28174 0 339 -6.11066 0.21290 1 336 -6.27622 0.47381 1 337 -6.20872 0.37049 1 338 -6.19678 0.35072 1 339 -6.15872 0.28759 No gap Forces in eV/Ang: 0 O 0.00016 0.01758 -0.34638 1 O 0.00012 0.01902 0.53844 2 O -0.46077 -0.00096 -0.65455 3 O 0.46093 -0.00095 -0.65445 4 O -0.00118 -0.01410 -0.03429 5 O 0.00252 -0.01698 0.24998 6 O -0.03471 0.00586 -0.02321 7 O 0.03480 0.00572 -0.02257 8 O 0.00742 0.08024 -0.08513 9 O -0.00135 -0.06033 -0.02257 10 O 0.00942 0.01531 -0.02932 11 O -0.01910 0.02021 -0.03216 12 O 0.01248 -0.00250 -0.02772 13 O -0.02724 0.04255 0.03238 14 O 0.00002 -0.00589 -0.34092 15 O 0.00012 -0.00975 0.50568 16 O -0.45546 0.00553 -0.66027 17 O 0.45548 0.00542 -0.66017 18 O -0.00137 0.00139 0.00708 19 O 0.00254 0.00243 0.42599 20 O -0.03788 -0.00305 -0.02280 21 O 0.03768 -0.00343 -0.02335 22 O -0.00795 0.02113 -0.02655 23 O 0.00110 -0.02439 -0.01627 24 O 0.00959 -0.00102 0.03006 25 O -0.01186 0.00318 0.03069 26 O -0.02639 0.01860 -0.04597 27 O 0.02304 0.02625 -0.03571 28 O 0.00045 -0.02194 -0.38347 29 O 0.00025 -0.00023 0.50418 30 O -0.45343 -0.00428 -0.66313 31 O 0.45339 -0.00426 -0.66313 32 O -0.00150 0.00362 -0.00633 33 O 0.00251 -0.04445 -0.22101 34 O -0.04454 -0.00391 -0.01058 35 O 0.04454 -0.00335 -0.01088 36 O 0.00405 0.09506 -0.25851 37 O -0.00140 0.06052 -0.03100 38 O -0.07862 0.02248 0.04494 39 O 0.07661 0.02843 0.04901 40 O 0.00251 0.02188 -0.03623 41 O -0.01375 -0.00073 0.08734 42 O 0.03515 0.00010 0.09238 43 O 0.00007 -0.00089 1.41702 44 O -0.00002 0.00094 1.40697 45 O 0.00012 0.00005 1.40409 46 Ru 0.00007 -0.00558 1.62440 47 Ru -0.00013 0.00423 -2.36357 48 Ru -0.00022 -0.03173 0.44683 49 Ru -0.00107 0.03679 -0.24655 50 Ru -0.00135 -0.02767 -0.01276 51 Ru -0.00321 -0.01712 -0.03164 52 Ru 0.00310 -0.00098 0.02753 53 Ru -0.00174 0.07045 0.04270 54 Ru 0.00013 0.00695 1.62410 55 Ru -0.00024 0.00571 -2.35476 56 Ru -0.00040 -0.00386 0.44841 57 Ru -0.00089 -0.05262 -0.30260 58 Ru -0.00350 -0.01626 0.05651 59 Ru 0.00027 0.01009 0.02771 60 Ru -0.00337 0.02945 -0.02636 61 Ru 0.00015 -0.00087 1.63687 62 Ru -0.00021 -0.01276 -2.36769 63 Ru -0.00058 0.01343 0.43282 64 Ru -0.00156 0.05190 -0.43312 65 Ru 0.00166 0.00279 0.00643 66 Ru 0.00147 -0.01025 0.01605 67 Ru -0.00426 -0.04774 0.05400 68 O -0.01849 -0.01391 0.01155 69 O -0.00096 -0.03502 -0.04807 70 O 0.02883 0.00750 -0.02258 71 O 0.02169 0.04861 0.02994 72 Ti -0.00524 -0.13959 0.03254 73 Ti -0.00139 -0.18360 0.09058 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197494 0.004862 20.186509 ( 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 -0.007576 -0.057035 23.347331 ( 0.0000, 0.0000, 0.0000) 9 O 3.198044 0.009931 22.728952 ( 0.0000, 0.0000, 0.0000) 10 O 1.239408 1.566683 21.429661 ( 0.0000, 0.0000, 0.0000) 11 O 5.155120 1.566479 21.426888 ( 0.0000, 0.0000, 0.0000) 12 O -0.003206 -0.002316 25.934635 ( 0.0000, 0.0000, 0.0000) 13 O 4.455818 1.524023 24.674721 ( 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 3.197389 3.109512 20.184095 ( 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 -0.005548 3.069130 23.437924 ( 0.0000, 0.0000, 0.0000) 23 O 3.197551 3.102928 22.734870 ( 0.0000, 0.0000, 0.0000) 24 O 1.232941 4.677930 21.424854 ( 0.0000, 0.0000, 0.0000) 25 O 5.161432 4.677723 21.422895 ( 0.0000, 0.0000, 0.0000) 26 O 4.462579 4.609649 24.650731 ( 0.0000, 0.0000, 0.0000) 27 O 1.926042 4.607166 24.647528 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197249 6.212850 20.186498 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003022 6.320885 23.357765 ( 0.0000, 0.0000, 0.0000) 37 O 3.197495 6.187197 22.761402 ( 0.0000, 0.0000, 0.0000) 38 O 1.258241 7.768930 21.391155 ( 0.0000, 0.0000, 0.0000) 39 O 5.136413 7.768267 21.389134 ( 0.0000, 0.0000, 0.0000) 40 O -0.002894 6.184951 25.881741 ( 0.0000, 0.0000, 0.0000) 41 O 4.414384 7.771187 24.626322 ( 0.0000, 0.0000, 0.0000) 42 O 1.971889 7.773545 24.618348 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000536 0.008033 21.404645 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197619 1.552011 21.465288 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193691 -0.029488 24.888879 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003765 1.443466 24.529793 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000526 3.116222 21.439585 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197284 4.659255 21.465767 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194839 3.082911 24.846054 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000541 6.240266 21.352292 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197377 7.774203 21.467473 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193755 6.211509 24.809066 ( 0.0000, 0.0000, 0.0000) 68 O 3.184470 6.141870 26.503205 ( 0.0000, 0.0000, 0.0000) 69 O 3.195327 3.103487 26.553521 ( 0.0000, 0.0000, 0.0000) 70 O 3.190648 0.003786 26.581193 ( 0.0000, 0.0000, 0.0000) 71 O 1.933630 1.525395 24.668683 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002548 7.821089 24.960768 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002260 4.962047 24.503921 ( 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 16:01:18 -3.03 +inf -534.285704 2 1 iter: 2 16:02:18 -1.40 -2.08 -619.389976 33 1 iter: 3 16:03:18 -1.79 -1.20 -536.378284 35 1 iter: 4 16:04:18 -2.21 -1.95 -533.856915 4 1 iter: 5 16:05:18 -2.79 -2.49 -533.777652 4 1 iter: 6 16:06:18 -2.88 -2.44 -533.498062 3 1 iter: 7 16:07:18 -3.07 -3.10 -533.472932 3 1 iter: 8 16:08:18 -3.74 -2.70 -533.466055 3 1 iter: 9 16:09:18 -4.19 -3.47 -533.457181 3 1 iter: 10 16:10:18 -4.43 -3.69 -533.455519 2 1 iter: 11 16:11:18 -4.69 -3.80 -533.456417 2 1 iter: 12 16:12:18 -4.92 -3.76 -533.459802 2 1 iter: 13 16:13:18 -5.26 -3.43 -533.458456 2 1 iter: 14 16:14:17 -5.38 -3.53 -533.455411 3 1 iter: 15 16:15:17 -5.61 -3.67 -533.455732 2 1 iter: 16 16:16:17 -5.74 -3.84 -533.454050 2 1 iter: 17 16:17:16 -5.83 -4.04 -533.452815 2 1 iter: 18 16:18:16 -6.23 -4.07 -533.454559 2 1 iter: 19 16:19:15 -6.40 -4.26 -533.454255 2 1 iter: 20 16:20:14 -6.57 -4.22 -533.453073 2 1 iter: 21 16:21:14 -6.91 -4.32 -533.453742 2 1 iter: 22 16:22:14 -7.15 -4.65 -533.453601 2 1 iter: 23 16:23:14 -7.36 -4.59 -533.453693 2 1 iter: 24 16:24:13 -7.44 -4.74 -533.453574 2 1 Converged after 24 iterations. Dipole moment: (-54.855586, -43.954231, -0.327636) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.551003 Potential: -586.992670 External: +0.000000 XC: -393.383042 Entropy (-ST): -1.777043 Local: +24.259656 -------------------------- Free energy: -534.342096 Extrapolated: -533.453574 Dipole-layer corrected work functions: 5.685928, 6.679947 eV Fermi level: -6.18294 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30835 0.51868 0 337 -6.25609 0.45010 0 338 -6.15241 0.28284 0 339 -6.10670 0.21209 1 336 -6.27184 0.47246 1 337 -6.20526 0.37039 1 338 -6.19258 0.34939 1 339 -6.15521 0.28741 No gap Forces in eV/Ang: 0 O 0.00017 0.01735 -0.34675 1 O 0.00012 0.01786 0.53783 2 O -0.46157 -0.00130 -0.65509 3 O 0.46174 -0.00129 -0.65498 4 O -0.00118 -0.01185 -0.01911 5 O 0.00253 -0.02294 0.23957 6 O -0.03483 0.00576 -0.02375 7 O 0.03499 0.00563 -0.02304 8 O 0.00524 0.04007 -0.03728 9 O -0.00150 -0.04652 -0.01659 10 O 0.01246 0.00867 -0.01805 11 O -0.01914 0.01339 -0.02041 12 O 0.00633 -0.01582 -0.04923 13 O -0.01780 0.02136 0.02827 14 O 0.00001 -0.00527 -0.34013 15 O 0.00009 -0.00923 0.50562 16 O -0.45635 0.00596 -0.66069 17 O 0.45638 0.00585 -0.66060 18 O -0.00168 0.00147 0.00900 19 O 0.00249 0.00387 0.42318 20 O -0.03799 -0.00257 -0.02407 21 O 0.03783 -0.00292 -0.02467 22 O -0.00706 0.03066 -0.01694 23 O 0.00031 -0.02186 -0.01012 24 O 0.00804 -0.00176 0.02453 25 O -0.00989 0.00181 0.02482 26 O -0.01632 0.02160 -0.03511 27 O 0.01239 0.02791 -0.02648 28 O 0.00046 -0.02323 -0.38412 29 O 0.00028 0.00041 0.50419 30 O -0.45417 -0.00438 -0.66345 31 O 0.45413 -0.00436 -0.66344 32 O -0.00115 0.00371 -0.00269 33 O 0.00259 -0.04249 -0.20328 34 O -0.04392 -0.00457 -0.01286 35 O 0.04391 -0.00402 -0.01324 36 O 0.00661 0.03718 -0.14303 37 O -0.00093 0.04242 -0.01235 38 O -0.03893 0.01870 0.02286 39 O 0.03950 0.01993 0.02593 40 O 0.00217 0.00131 -0.04079 41 O -0.01225 -0.00369 0.08394 42 O 0.02634 -0.00058 0.08634 43 O 0.00005 -0.00185 1.40965 44 O -0.00002 0.00158 1.40022 45 O 0.00012 0.00043 1.39653 46 Ru 0.00008 -0.00638 1.62768 47 Ru -0.00010 0.00366 -2.37043 48 Ru -0.00024 -0.03269 0.43607 49 Ru -0.00116 0.03937 -0.25185 50 Ru -0.00154 -0.00516 -0.01636 51 Ru -0.00310 -0.01600 -0.02226 52 Ru 0.00270 0.00305 -0.00208 53 Ru -0.00140 0.04479 0.04695 54 Ru 0.00013 0.00731 1.62766 55 Ru -0.00024 0.00651 -2.36197 56 Ru -0.00028 -0.00333 0.43964 57 Ru -0.00100 -0.05249 -0.30343 58 Ru -0.00328 -0.00698 0.03243 59 Ru -0.00000 0.00782 0.01867 60 Ru -0.00246 0.01360 -0.04006 61 Ru 0.00015 -0.00048 1.64047 62 Ru -0.00022 -0.01300 -2.37496 63 Ru -0.00068 0.01366 0.42970 64 Ru -0.00162 0.05058 -0.43665 65 Ru 0.00101 -0.00801 -0.00889 66 Ru 0.00068 -0.00856 0.00760 67 Ru -0.00149 -0.02813 0.01465 68 O -0.01259 -0.02380 0.04532 69 O 0.00105 -0.02776 -0.01845 70 O 0.02293 0.01045 0.01945 71 O 0.01269 0.02293 0.02417 72 Ti -0.00372 -0.06190 0.01547 73 Ti -0.00023 -0.08674 -0.00492 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197465 0.004512 20.184825 ( 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 -0.007348 -0.052768 23.346710 ( 0.0000, 0.0000, 0.0000) 9 O 3.198008 0.007341 22.728097 ( 0.0000, 0.0000, 0.0000) 10 O 1.240359 1.566925 21.428105 ( 0.0000, 0.0000, 0.0000) 11 O 5.153777 1.566747 21.425322 ( 0.0000, 0.0000, 0.0000) 12 O -0.002983 -0.002852 25.931187 ( 0.0000, 0.0000, 0.0000) 13 O 4.455650 1.525431 24.676494 ( 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 3.197308 3.109293 20.184829 ( 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 -0.005787 3.068647 23.438256 ( 0.0000, 0.0000, 0.0000) 23 O 3.197570 3.102263 22.734312 ( 0.0000, 0.0000, 0.0000) 24 O 1.233211 4.677770 21.426213 ( 0.0000, 0.0000, 0.0000) 25 O 5.161078 4.677707 21.424267 ( 0.0000, 0.0000, 0.0000) 26 O 4.462025 4.609777 24.648522 ( 0.0000, 0.0000, 0.0000) 27 O 1.926305 4.607283 24.645592 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197197 6.212854 20.185947 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002756 6.319821 23.354807 ( 0.0000, 0.0000, 0.0000) 37 O 3.197462 6.190163 22.760145 ( 0.0000, 0.0000, 0.0000) 38 O 1.255597 7.769453 21.393255 ( 0.0000, 0.0000, 0.0000) 39 O 5.139104 7.768862 21.391367 ( 0.0000, 0.0000, 0.0000) 40 O -0.002905 6.185482 25.881200 ( 0.0000, 0.0000, 0.0000) 41 O 4.414017 7.771093 24.630215 ( 0.0000, 0.0000, 0.0000) 42 O 1.972598 7.773574 24.621896 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000584 0.009037 21.404600 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197498 1.551136 21.464596 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193667 -0.028802 24.889421 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003898 1.445911 24.530603 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000634 3.115714 21.440465 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197300 4.659673 21.466315 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194699 3.083836 24.844327 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000501 6.239451 21.352110 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197408 7.774091 21.466640 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193592 6.210297 24.810947 ( 0.0000, 0.0000, 0.0000) 68 O 3.184363 6.141155 26.505168 ( 0.0000, 0.0000, 0.0000) 69 O 3.195295 3.101676 26.551679 ( 0.0000, 0.0000, 0.0000) 70 O 3.191501 0.004064 26.581589 ( 0.0000, 0.0000, 0.0000) 71 O 1.933636 1.527033 24.669960 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002639 7.818725 24.959915 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002357 4.960646 24.503962 ( 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 16:26:23 -3.28 +inf -533.645098 3 1 iter: 2 16:27:23 -2.26 -2.49 -552.961453 3 1 iter: 3 16:28:22 -2.46 -1.50 -533.539257 4 1 iter: 4 16:29:22 -3.09 -2.70 -533.466421 3 1 iter: 5 16:30:22 -3.70 -3.51 -533.461650 2 1 iter: 6 16:31:21 -4.31 -3.67 -533.456921 3 1 iter: 7 16:32:21 -4.74 -3.62 -533.455730 2 1 iter: 8 16:33:20 -5.02 -3.60 -533.454580 2 1 iter: 9 16:34:20 -5.31 -3.76 -533.456144 3 1 iter: 10 16:35:19 -5.46 -3.94 -533.457169 2 1 iter: 11 16:36:18 -6.01 -3.84 -533.454321 2 1 iter: 12 16:37:18 -5.80 -3.69 -533.455751 2 1 iter: 13 16:38:18 -6.01 -4.17 -533.455387 2 1 iter: 14 16:39:18 -6.30 -4.12 -533.454998 2 1 iter: 15 16:40:18 -6.60 -4.30 -533.456088 2 1 iter: 16 16:41:17 -6.84 -4.33 -533.456127 2 1 iter: 17 16:42:17 -7.32 -4.31 -533.455792 2 1 iter: 18 16:43:16 -7.40 -4.64 -533.455804 2 1 Converged after 18 iterations. Dipole moment: (-54.865482, -44.182625, -0.326789) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.918881 Potential: -587.303309 External: +0.000000 XC: -393.441651 Entropy (-ST): -1.777872 Local: +24.259212 -------------------------- Free energy: -534.344740 Extrapolated: -533.455804 Dipole-layer corrected work functions: 5.685453, 6.676903 eV Fermi level: -6.18118 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30625 0.51829 0 337 -6.25454 0.45039 0 338 -6.15104 0.28348 0 339 -6.10493 0.21207 1 336 -6.27044 0.47295 1 337 -6.20346 0.37032 1 338 -6.19111 0.34987 1 339 -6.15355 0.28758 No gap Forces in eV/Ang: 0 O 0.00016 0.01802 -0.34758 1 O 0.00010 0.01792 0.53534 2 O -0.46210 -0.00135 -0.65518 3 O 0.46226 -0.00135 -0.65507 4 O -0.00159 -0.01471 0.00385 5 O 0.00225 -0.02445 0.23986 6 O -0.03412 0.00680 -0.02578 7 O 0.03430 0.00663 -0.02514 8 O -0.00193 0.02549 -0.02410 9 O -0.00160 -0.02327 -0.00886 10 O 0.00901 0.00366 -0.01583 11 O -0.00845 0.00829 -0.01542 12 O 0.00512 -0.00912 -0.04184 13 O -0.01363 0.01141 0.01409 14 O 0.00001 -0.00627 -0.34100 15 O 0.00013 -0.00924 0.50445 16 O -0.45683 0.00595 -0.66077 17 O 0.45686 0.00584 -0.66068 18 O -0.00133 0.00907 0.00084 19 O 0.00210 0.00549 0.42802 20 O -0.03777 -0.00347 -0.02438 21 O 0.03761 -0.00376 -0.02516 22 O -0.00786 0.04929 -0.02145 23 O -0.00020 -0.02448 -0.00935 24 O 0.00667 -0.00250 0.01566 25 O -0.00826 0.00130 0.01510 26 O -0.00156 0.03316 -0.02539 27 O -0.00295 0.04036 -0.01986 28 O 0.00042 -0.02396 -0.38516 29 O 0.00033 0.00042 0.50240 30 O -0.45447 -0.00432 -0.66358 31 O 0.45444 -0.00430 -0.66357 32 O -0.00079 0.00732 0.00827 33 O 0.00244 -0.04492 -0.20439 34 O -0.04254 -0.00515 -0.01411 35 O 0.04254 -0.00459 -0.01468 36 O 0.01083 0.01849 -0.03980 37 O -0.00076 0.02109 0.00643 38 O 0.00534 0.01965 -0.00461 39 O -0.00601 0.01873 -0.00234 40 O 0.00268 -0.03904 -0.03740 41 O 0.00780 -0.01343 0.05823 42 O 0.01569 -0.00923 0.08785 43 O 0.00004 -0.00131 1.41572 44 O -0.00004 0.00178 1.40690 45 O 0.00011 -0.00018 1.40266 46 Ru 0.00008 -0.00616 1.62658 47 Ru -0.00008 0.00273 -2.36785 48 Ru -0.00022 -0.03197 0.42573 49 Ru -0.00112 0.04150 -0.25132 50 Ru -0.00216 0.01105 -0.00861 51 Ru -0.00333 -0.00966 -0.01747 52 Ru 0.00370 0.00305 -0.00479 53 Ru -0.00071 -0.00367 0.06063 54 Ru 0.00014 0.00703 1.62707 55 Ru -0.00026 0.00731 -2.35916 56 Ru -0.00039 -0.00316 0.44875 57 Ru -0.00096 -0.05375 -0.30227 58 Ru -0.00377 0.00635 0.01169 59 Ru -0.00063 0.00128 0.01078 60 Ru -0.00093 -0.00716 -0.02781 61 Ru 0.00014 -0.00049 1.63931 62 Ru -0.00022 -0.01290 -2.37189 63 Ru -0.00086 0.01185 0.42662 64 Ru -0.00153 0.05081 -0.43707 65 Ru 0.00045 -0.00750 -0.01255 66 Ru 0.00043 -0.01178 0.01777 67 Ru 0.00134 0.00528 0.00509 68 O -0.01889 -0.02828 0.03489 69 O 0.00361 -0.01169 0.00755 70 O 0.01835 0.01544 0.02481 71 O 0.00646 0.00356 0.01129 72 Ti -0.00196 -0.00102 -0.00188 73 Ti -0.00026 -0.04193 -0.03903 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197398 0.004528 20.183206 ( 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 -0.007031 -0.047912 23.347926 ( 0.0000, 0.0000, 0.0000) 9 O 3.197868 0.003474 22.727129 ( 0.0000, 0.0000, 0.0000) 10 O 1.241220 1.566800 21.427656 ( 0.0000, 0.0000, 0.0000) 11 O 5.152381 1.566703 21.424980 ( 0.0000, 0.0000, 0.0000) 12 O -0.002728 -0.001353 25.929925 ( 0.0000, 0.0000, 0.0000) 13 O 4.454937 1.526173 24.678610 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197131 3.108911 20.186447 ( 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 -0.006042 3.068184 23.438287 ( 0.0000, 0.0000, 0.0000) 23 O 3.197461 3.101285 22.733692 ( 0.0000, 0.0000, 0.0000) 24 O 1.233255 4.677666 21.428219 ( 0.0000, 0.0000, 0.0000) 25 O 5.160828 4.677809 21.426267 ( 0.0000, 0.0000, 0.0000) 26 O 4.461075 4.610645 24.644435 ( 0.0000, 0.0000, 0.0000) 27 O 1.926796 4.608109 24.641978 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197116 6.212747 20.185240 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002149 6.322106 23.350716 ( 0.0000, 0.0000, 0.0000) 37 O 3.197391 6.194383 22.759138 ( 0.0000, 0.0000, 0.0000) 38 O 1.253397 7.770698 21.393661 ( 0.0000, 0.0000, 0.0000) 39 O 5.141295 7.770188 21.391952 ( 0.0000, 0.0000, 0.0000) 40 O -0.002899 6.185570 25.875860 ( 0.0000, 0.0000, 0.0000) 41 O 4.413606 7.770209 24.637273 ( 0.0000, 0.0000, 0.0000) 42 O 1.973728 7.772967 24.628905 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000716 0.010159 21.405342 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197240 1.549834 21.464581 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193607 -0.028541 24.891840 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004063 1.448749 24.534445 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000844 3.115025 21.441327 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197256 4.660442 21.467373 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194551 3.084194 24.842485 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000482 6.239018 21.351320 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197412 7.773751 21.465718 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193366 6.208375 24.814901 ( 0.0000, 0.0000, 0.0000) 68 O 3.183979 6.137928 26.508949 ( 0.0000, 0.0000, 0.0000) 69 O 3.195447 3.097585 26.549862 ( 0.0000, 0.0000, 0.0000) 70 O 3.192659 0.005239 26.583720 ( 0.0000, 0.0000, 0.0000) 71 O 1.933991 1.527972 24.671201 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002762 7.819416 24.958561 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002445 4.959590 24.498974 ( 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 16:45:26 -2.96 +inf -533.478814 3 1 iter: 2 16:46:26 -2.71 -2.74 -538.324036 3 1 iter: 3 16:47:26 -2.92 -1.78 -533.517892 3 1 iter: 4 16:48:25 -3.62 -2.96 -533.470680 3 1 iter: 5 16:49:25 -4.07 -3.23 -533.461465 3 1 iter: 6 16:50:24 -4.47 -3.59 -533.454258 3 1 iter: 7 16:51:24 -5.30 -3.47 -533.460106 3 1 iter: 8 16:52:23 -5.32 -3.75 -533.458791 2 1 iter: 9 16:53:23 -5.49 -3.78 -533.457122 2 1 iter: 10 16:54:22 -5.78 -3.90 -533.459774 2 1 iter: 11 16:55:22 -5.92 -3.67 -533.458205 2 1 iter: 12 16:56:21 -5.99 -4.08 -533.456714 3 1 iter: 13 16:57:21 -6.23 -3.86 -533.457037 3 1 iter: 14 16:58:20 -6.56 -4.40 -533.457116 2 1 iter: 15 16:59:20 -6.85 -4.50 -533.456906 2 1 iter: 16 17:00:20 -7.15 -4.57 -533.457386 2 1 iter: 17 17:01:19 -7.40 -4.49 -533.457078 2 1 iter: 18 17:02:19 -7.45 -4.70 -533.456931 2 1 Converged after 18 iterations. Dipole moment: (-54.891101, -44.597554, -0.325255) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.154882 Potential: -587.500565 External: +0.000000 XC: -393.483509 Entropy (-ST): -1.780094 Local: +24.262308 -------------------------- Free energy: -534.346978 Extrapolated: -533.456931 Dipole-layer corrected work functions: 5.684974, 6.671769 eV Fermi level: -6.17837 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30288 0.51763 0 337 -6.25178 0.45047 0 338 -6.14831 0.28360 0 339 -6.10202 0.21193 1 336 -6.26777 0.47314 1 337 -6.20048 0.37004 1 338 -6.18853 0.35026 1 339 -6.15118 0.28829 No gap Forces in eV/Ang: 0 O 0.00013 0.01831 -0.34680 1 O 0.00008 0.01776 0.53412 2 O -0.46181 -0.00154 -0.65449 3 O 0.46196 -0.00154 -0.65437 4 O -0.00175 -0.01608 0.02074 5 O 0.00172 -0.02202 0.24530 6 O -0.03436 0.00822 -0.02532 7 O 0.03451 0.00798 -0.02488 8 O -0.00392 0.00828 -0.02139 9 O -0.00171 0.01540 0.00799 10 O -0.00005 0.00432 -0.01452 11 O 0.00605 0.00766 -0.01374 12 O 0.00496 -0.02681 -0.01831 13 O -0.00277 0.00229 0.00281 14 O -0.00000 -0.00816 -0.34023 15 O 0.00020 -0.00918 0.50575 16 O -0.45628 0.00607 -0.66000 17 O 0.45632 0.00596 -0.65990 18 O 0.00015 0.01743 -0.01838 19 O 0.00145 0.00482 0.43472 20 O -0.03847 -0.00488 -0.02298 21 O 0.03824 -0.00505 -0.02407 22 O -0.00885 0.06500 -0.01356 23 O -0.00049 -0.02398 -0.00462 24 O 0.00472 -0.00320 0.00715 25 O -0.00641 -0.00008 0.00441 26 O 0.00716 0.03296 0.00102 27 O -0.01018 0.04040 -0.00109 28 O 0.00037 -0.02363 -0.38492 29 O 0.00038 0.00080 0.50244 30 O -0.45391 -0.00428 -0.66288 31 O 0.45389 -0.00426 -0.66284 32 O -0.00050 0.00653 0.01686 33 O 0.00207 -0.04993 -0.21423 34 O -0.04243 -0.00545 -0.01397 35 O 0.04241 -0.00490 -0.01481 36 O 0.00714 -0.00047 0.03919 37 O -0.00064 0.00504 0.02902 38 O 0.03135 0.01705 -0.01977 39 O -0.03513 0.01436 -0.01883 40 O 0.00226 -0.07004 -0.01517 41 O 0.01870 -0.01446 0.02102 42 O -0.00808 -0.01586 0.07385 43 O 0.00001 -0.00078 1.41544 44 O -0.00005 0.00185 1.40717 45 O 0.00011 -0.00066 1.40242 46 Ru 0.00007 -0.00630 1.62709 47 Ru -0.00006 0.00104 -2.36397 48 Ru -0.00018 -0.03042 0.41975 49 Ru -0.00094 0.04282 -0.24934 50 Ru -0.00195 0.01847 -0.01243 51 Ru -0.00213 -0.00090 -0.02784 52 Ru 0.00895 -0.00015 -0.01918 53 Ru -0.00154 -0.02512 0.03739 54 Ru 0.00014 0.00665 1.62784 55 Ru -0.00029 0.00859 -2.35536 56 Ru -0.00063 -0.00343 0.46390 57 Ru -0.00076 -0.05490 -0.30293 58 Ru -0.00330 0.01824 -0.00974 59 Ru -0.00133 -0.00332 0.00128 60 Ru -0.00124 -0.00857 -0.03111 61 Ru 0.00012 -0.00001 1.63962 62 Ru -0.00022 -0.01259 -2.36834 63 Ru -0.00111 0.00921 0.42382 64 Ru -0.00131 0.05241 -0.43771 65 Ru 0.00036 0.00691 -0.01084 66 Ru -0.00050 -0.01502 0.03183 67 Ru 0.00697 0.03424 -0.01008 68 O -0.02422 -0.02536 0.02752 69 O 0.00346 0.00700 0.02799 70 O 0.01553 0.02052 0.03095 71 O -0.00511 -0.01318 0.00846 72 Ti 0.00136 0.01150 -0.00668 73 Ti -0.00052 0.00256 -0.07010 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197333 0.004513 20.182878 ( 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 -0.006877 -0.046137 23.348754 ( 0.0000, 0.0000, 0.0000) 9 O 3.197736 0.001731 22.726920 ( 0.0000, 0.0000, 0.0000) 10 O 1.241415 1.566771 21.427952 ( 0.0000, 0.0000, 0.0000) 11 O 5.151972 1.566771 21.425358 ( 0.0000, 0.0000, 0.0000) 12 O -0.002534 -0.000463 25.930797 ( 0.0000, 0.0000, 0.0000) 13 O 4.454466 1.526091 24.679609 ( 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 3.197028 3.108928 20.187142 ( 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 -0.006266 3.068960 23.438242 ( 0.0000, 0.0000, 0.0000) 23 O 3.197348 3.100481 22.733454 ( 0.0000, 0.0000, 0.0000) 24 O 1.233222 4.677638 21.429363 ( 0.0000, 0.0000, 0.0000) 25 O 5.160697 4.677923 21.427356 ( 0.0000, 0.0000, 0.0000) 26 O 4.460483 4.611587 24.642282 ( 0.0000, 0.0000, 0.0000) 27 O 1.927125 4.609120 24.640053 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197065 6.212710 20.185123 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001731 6.325170 23.348059 ( 0.0000, 0.0000, 0.0000) 37 O 3.197335 6.196563 22.759367 ( 0.0000, 0.0000, 0.0000) 38 O 1.253011 7.771749 21.392777 ( 0.0000, 0.0000, 0.0000) 39 O 5.141584 7.771248 21.391169 ( 0.0000, 0.0000, 0.0000) 40 O -0.002864 6.184734 25.871316 ( 0.0000, 0.0000, 0.0000) 41 O 4.413561 7.769385 24.641618 ( 0.0000, 0.0000, 0.0000) 42 O 1.974229 7.772251 24.634046 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000826 0.010584 21.405656 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197059 1.549157 21.464422 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193726 -0.028752 24.893445 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004166 1.449758 24.537320 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001009 3.114913 21.441709 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197190 4.660883 21.468095 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194463 3.084199 24.841433 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000479 6.239382 21.350413 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197387 7.773305 21.465890 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193365 6.207527 24.817282 ( 0.0000, 0.0000, 0.0000) 68 O 3.183364 6.135154 26.511462 ( 0.0000, 0.0000, 0.0000) 69 O 3.195617 3.095080 26.549303 ( 0.0000, 0.0000, 0.0000) 70 O 3.193475 0.006394 26.585696 ( 0.0000, 0.0000, 0.0000) 71 O 1.934143 1.527783 24.671888 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002800 7.820865 24.958341 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002482 4.959504 24.493337 ( 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 17:04:29 -3.20 +inf -533.794095 2 1 iter: 2 17:05:29 -1.85 -2.28 -569.092433 34 1 iter: 3 17:06:29 -2.19 -1.37 -534.317849 4 1 iter: 4 17:07:29 -2.74 -2.18 -533.579520 3 1 iter: 5 17:08:28 -3.26 -2.68 -533.503553 3 1 iter: 6 17:09:28 -3.58 -2.87 -533.471802 3 1 iter: 7 17:10:28 -3.89 -3.40 -533.453451 3 1 iter: 8 17:11:28 -4.74 -3.23 -533.467884 3 1 iter: 9 17:12:28 -5.00 -3.30 -533.460334 2 1 iter: 10 17:13:27 -5.32 -3.86 -533.458768 2 1 iter: 11 17:14:27 -5.55 -3.94 -533.459512 2 1 iter: 12 17:15:26 -5.87 -3.85 -533.459118 2 1 iter: 13 17:16:26 -6.11 -4.01 -533.458619 2 1 iter: 14 17:17:25 -6.11 -3.90 -533.457480 2 1 iter: 15 17:18:24 -6.58 -4.07 -533.457945 2 1 iter: 16 17:19:24 -6.66 -4.54 -533.457333 2 1 iter: 17 17:20:23 -7.00 -4.44 -533.458430 2 1 iter: 18 17:21:23 -7.08 -4.38 -533.457661 2 1 iter: 19 17:22:22 -7.49 -4.57 -533.457866 2 1 Converged after 19 iterations. Dipole moment: (-54.905624, -44.783233, -0.325663) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.015312 Potential: -587.378698 External: +0.000000 XC: -393.471009 Entropy (-ST): -1.780409 Local: +24.266733 -------------------------- Free energy: -534.348070 Extrapolated: -533.457866 Dipole-layer corrected work functions: 5.684977, 6.673009 eV Fermi level: -6.17899 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30324 0.51733 0 337 -6.25193 0.44978 0 338 -6.14902 0.28376 0 339 -6.10268 0.21198 1 336 -6.26790 0.47246 1 337 -6.20085 0.36962 1 338 -6.18889 0.34981 1 339 -6.15208 0.28875 No gap Forces in eV/Ang: 0 O 0.00011 0.01895 -0.34554 1 O 0.00008 0.01801 0.53275 2 O -0.46214 -0.00137 -0.65351 3 O 0.46230 -0.00136 -0.65339 4 O -0.00147 -0.01580 0.02075 5 O 0.00128 -0.01860 0.24627 6 O -0.03461 0.00866 -0.02499 7 O 0.03475 0.00839 -0.02471 8 O -0.00237 0.00875 -0.01630 9 O -0.00112 0.03039 0.01514 10 O -0.00668 0.00542 -0.01668 11 O 0.01100 0.00710 -0.01708 12 O 0.00351 -0.02483 -0.00784 13 O 0.00418 0.00307 -0.00305 14 O -0.00001 -0.00924 -0.33957 15 O 0.00023 -0.00908 0.50572 16 O -0.45644 0.00602 -0.65902 17 O 0.45649 0.00590 -0.65892 18 O 0.00101 0.01736 -0.02316 19 O 0.00106 0.00522 0.43828 20 O -0.03860 -0.00528 -0.02270 21 O 0.03833 -0.00539 -0.02398 22 O -0.00751 0.05334 0.00009 23 O -0.00077 -0.02139 -0.00062 24 O 0.00154 0.00023 0.00306 25 O -0.00326 0.00214 -0.00011 26 O 0.00485 0.02477 0.01030 27 O -0.00715 0.02900 0.00494 28 O 0.00034 -0.02331 -0.38397 29 O 0.00041 0.00077 0.50231 30 O -0.45410 -0.00441 -0.66194 31 O 0.45409 -0.00438 -0.66187 32 O -0.00042 0.00401 0.01742 33 O 0.00188 -0.05331 -0.22686 34 O -0.04247 -0.00547 -0.01413 35 O 0.04242 -0.00496 -0.01520 36 O 0.00044 0.00141 0.04936 37 O -0.00031 0.00206 0.03051 38 O 0.03063 0.01416 -0.01764 39 O -0.03384 0.01070 -0.01646 40 O -0.00111 -0.06915 0.00289 41 O 0.01055 -0.01027 0.01710 42 O -0.02260 -0.01285 0.03416 43 O 0.00000 -0.00038 1.41062 44 O -0.00005 0.00196 1.40248 45 O 0.00012 -0.00118 1.39788 46 Ru 0.00006 -0.00604 1.63022 47 Ru -0.00006 0.00075 -2.36741 48 Ru -0.00020 -0.03039 0.41891 49 Ru -0.00078 0.04339 -0.25013 50 Ru -0.00120 0.02203 -0.01141 51 Ru -0.00059 0.00568 -0.02601 52 Ru 0.00830 0.00131 0.00724 53 Ru -0.00198 -0.02836 0.00962 54 Ru 0.00013 0.00660 1.63123 55 Ru -0.00033 0.00861 -2.35947 56 Ru -0.00075 -0.00265 0.46587 57 Ru -0.00062 -0.05631 -0.30580 58 Ru -0.00176 0.02018 -0.01452 59 Ru -0.00181 -0.00359 -0.00044 60 Ru -0.00303 -0.00260 -0.00891 61 Ru 0.00011 -0.00028 1.64266 62 Ru -0.00024 -0.01245 -2.37200 63 Ru -0.00127 0.00781 0.42275 64 Ru -0.00115 0.05339 -0.44081 65 Ru 0.00003 0.01292 -0.00242 66 Ru -0.00167 -0.01015 0.03484 67 Ru 0.00800 0.03293 0.01617 68 O -0.01555 -0.01808 0.00882 69 O 0.00144 0.01017 0.01192 70 O 0.01316 0.02302 0.00941 71 O -0.00809 -0.01286 0.00884 72 Ti 0.00323 -0.01062 -0.01100 73 Ti -0.00217 0.01554 -0.05223 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197248 0.004156 20.183111 ( 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 -0.006785 -0.044953 23.348906 ( 0.0000, 0.0000, 0.0000) 9 O 3.197600 0.001014 22.727118 ( 0.0000, 0.0000, 0.0000) 10 O 1.241345 1.566944 21.427989 ( 0.0000, 0.0000, 0.0000) 11 O 5.151943 1.567071 21.425433 ( 0.0000, 0.0000, 0.0000) 12 O -0.002293 -0.000305 25.931782 ( 0.0000, 0.0000, 0.0000) 13 O 4.454149 1.526001 24.680278 ( 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 3.196966 3.109325 20.187184 ( 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 -0.006605 3.070836 23.438239 ( 0.0000, 0.0000, 0.0000) 23 O 3.197234 3.099355 22.733299 ( 0.0000, 0.0000, 0.0000) 24 O 1.233226 4.677668 21.430324 ( 0.0000, 0.0000, 0.0000) 25 O 5.160521 4.678104 21.428206 ( 0.0000, 0.0000, 0.0000) 26 O 4.459924 4.612856 24.640882 ( 0.0000, 0.0000, 0.0000) 27 O 1.927436 4.610550 24.638740 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197013 6.212766 20.185437 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001408 6.328464 23.345861 ( 0.0000, 0.0000, 0.0000) 37 O 3.197281 6.198239 22.760288 ( 0.0000, 0.0000, 0.0000) 38 O 1.253350 7.772956 21.391563 ( 0.0000, 0.0000, 0.0000) 39 O 5.141100 7.772393 21.390070 ( 0.0000, 0.0000, 0.0000) 40 O -0.002867 6.182799 25.867467 ( 0.0000, 0.0000, 0.0000) 41 O 4.413641 7.768512 24.645559 ( 0.0000, 0.0000, 0.0000) 42 O 1.974225 7.771415 24.638840 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000941 0.011100 21.405574 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196902 1.548770 21.463742 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194010 -0.028991 24.895127 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004282 1.449936 24.539763 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001177 3.115248 21.441905 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197092 4.661180 21.468771 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194323 3.084272 24.840654 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000479 6.240132 21.349504 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197324 7.772720 21.466960 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193542 6.207302 24.819695 ( 0.0000, 0.0000, 0.0000) 68 O 3.182521 6.132437 26.513527 ( 0.0000, 0.0000, 0.0000) 69 O 3.195786 3.093280 26.548937 ( 0.0000, 0.0000, 0.0000) 70 O 3.194443 0.007865 26.587392 ( 0.0000, 0.0000, 0.0000) 71 O 1.934130 1.527278 24.672652 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002767 7.821612 24.958439 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002559 4.959523 24.487480 ( 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 17:24:32 -3.29 +inf -533.550101 3 1 iter: 2 17:25:32 -2.36 -2.53 -545.837706 3 1 iter: 3 17:26:32 -2.57 -1.58 -533.604091 4 1 iter: 4 17:27:31 -3.23 -2.69 -533.499495 3 1 iter: 5 17:28:31 -3.70 -2.94 -533.473577 3 1 iter: 6 17:29:30 -4.07 -3.39 -533.458719 3 1 iter: 7 17:30:30 -4.64 -3.68 -533.458406 2 1 iter: 8 17:31:30 -5.25 -3.71 -533.460996 2 1 iter: 9 17:32:29 -5.43 -3.70 -533.458858 2 1 iter: 10 17:33:29 -5.75 -3.94 -533.460645 2 1 iter: 11 17:34:29 -6.13 -3.87 -533.460010 2 1 iter: 12 17:35:28 -6.15 -3.85 -533.459720 2 1 iter: 13 17:36:28 -6.35 -4.24 -533.458970 2 1 iter: 14 17:37:28 -6.62 -4.29 -533.459300 2 1 iter: 15 17:38:28 -6.73 -4.35 -533.458631 2 1 iter: 16 17:39:27 -7.24 -4.58 -533.458840 2 1 iter: 17 17:40:27 -7.31 -4.71 -533.458903 2 1 iter: 18 17:41:26 -7.48 -4.68 -533.458772 2 1 Converged after 18 iterations. Dipole moment: (-54.904775, -44.944151, -0.325281) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.931382 Potential: -587.311130 External: +0.000000 XC: -393.459177 Entropy (-ST): -1.780554 Local: +24.270430 -------------------------- Free energy: -534.349050 Extrapolated: -533.458772 Dipole-layer corrected work functions: 5.686088, 6.672963 eV Fermi level: -6.17953 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30362 0.51715 0 337 -6.25203 0.44915 0 338 -6.14953 0.28372 0 339 -6.10289 0.21151 1 336 -6.26788 0.47171 1 337 -6.20114 0.36922 1 338 -6.18906 0.34921 1 339 -6.15285 0.28914 No gap Forces in eV/Ang: 0 O 0.00010 0.01956 -0.34744 1 O 0.00010 0.01814 0.53175 2 O -0.46300 -0.00137 -0.65460 3 O 0.46316 -0.00139 -0.65448 4 O -0.00078 -0.01256 0.01409 5 O 0.00082 -0.01552 0.24296 6 O -0.03540 0.00818 -0.02533 7 O 0.03552 0.00796 -0.02513 8 O -0.00134 0.00542 -0.00419 9 O -0.00025 0.03264 0.01761 10 O -0.00860 0.00812 -0.01788 11 O 0.00891 0.00709 -0.01902 12 O 0.00134 -0.02243 -0.00143 13 O 0.01069 0.00291 -0.00603 14 O -0.00001 -0.00971 -0.34192 15 O 0.00022 -0.00913 0.50577 16 O -0.45717 0.00607 -0.66010 17 O 0.45723 0.00596 -0.66001 18 O 0.00125 0.01233 -0.01783 19 O 0.00084 0.00761 0.44019 20 O -0.03884 -0.00487 -0.02427 21 O 0.03852 -0.00495 -0.02565 22 O -0.00294 0.02464 0.01166 23 O -0.00150 -0.01493 0.00330 24 O -0.00197 0.00547 -0.00084 25 O 0.00026 0.00581 -0.00360 26 O -0.00034 0.01105 0.01115 27 O -0.00238 0.00932 0.00601 28 O 0.00031 -0.02281 -0.38631 29 O 0.00044 0.00103 0.50316 30 O -0.45489 -0.00444 -0.66298 31 O 0.45490 -0.00441 -0.66290 32 O -0.00037 0.00038 0.01268 33 O 0.00184 -0.05532 -0.23825 34 O -0.04281 -0.00537 -0.01547 35 O 0.04271 -0.00490 -0.01679 36 O -0.00604 0.01633 0.03775 37 O 0.00003 -0.00160 0.02647 38 O 0.01955 0.01000 -0.01032 39 O -0.02133 0.00675 -0.00840 40 O -0.00358 -0.05314 0.01092 41 O -0.00071 0.00021 0.03146 42 O -0.02037 -0.00322 0.00178 43 O 0.00000 -0.00043 1.40937 44 O -0.00006 0.00200 1.40126 45 O 0.00014 -0.00118 1.39690 46 Ru 0.00005 -0.00596 1.62766 47 Ru -0.00006 0.00049 -2.37125 48 Ru -0.00026 -0.03214 0.42050 49 Ru -0.00064 0.04343 -0.25187 50 Ru -0.00028 0.01883 -0.01318 51 Ru 0.00089 0.00888 -0.01389 52 Ru 0.00079 0.00444 0.00470 53 Ru -0.00125 -0.01569 -0.01986 54 Ru 0.00013 0.00653 1.62886 55 Ru -0.00036 0.00839 -2.36434 56 Ru -0.00076 -0.00058 0.46269 57 Ru -0.00052 -0.05787 -0.30824 58 Ru 0.00018 0.01789 -0.01822 59 Ru -0.00206 -0.00103 0.00017 60 Ru -0.00529 0.01037 -0.00198 61 Ru 0.00010 -0.00035 1.64008 62 Ru -0.00029 -0.01213 -2.37665 63 Ru -0.00139 0.00731 0.42473 64 Ru -0.00100 0.05371 -0.44349 65 Ru -0.00065 0.01767 0.00135 66 Ru -0.00246 0.00145 0.02479 67 Ru 0.00254 0.01823 0.01686 68 O 0.00012 -0.00907 0.01783 69 O -0.00027 0.00915 0.00052 70 O 0.00768 0.02509 0.01058 71 O -0.00840 -0.00772 0.00909 72 Ti 0.00404 -0.03898 -0.01632 73 Ti -0.00134 0.01317 -0.01621 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197153 0.003365 20.183590 ( 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 -0.006771 -0.043710 23.348282 ( 0.0000, 0.0000, 0.0000) 9 O 3.197488 0.001156 22.727627 ( 0.0000, 0.0000, 0.0000) 10 O 1.241208 1.567433 21.427229 ( 0.0000, 0.0000, 0.0000) 11 O 5.152026 1.567664 21.424659 ( 0.0000, 0.0000, 0.0000) 12 O -0.002013 -0.001289 25.931784 ( 0.0000, 0.0000, 0.0000) 13 O 4.454136 1.526216 24.680760 ( 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 3.196949 3.110041 20.186652 ( 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 -0.007013 3.073271 23.438362 ( 0.0000, 0.0000, 0.0000) 23 O 3.197127 3.097926 22.733174 ( 0.0000, 0.0000, 0.0000) 24 O 1.233301 4.677798 21.431131 ( 0.0000, 0.0000, 0.0000) 25 O 5.160270 4.678391 21.428857 ( 0.0000, 0.0000, 0.0000) 26 O 4.459344 4.614239 24.640100 ( 0.0000, 0.0000, 0.0000) 27 O 1.927732 4.612086 24.637931 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196959 6.212903 20.186074 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001252 6.331221 23.344363 ( 0.0000, 0.0000, 0.0000) 37 O 3.197237 6.199564 22.761643 ( 0.0000, 0.0000, 0.0000) 38 O 1.253913 7.774231 21.390677 ( 0.0000, 0.0000, 0.0000) 39 O 5.140381 7.773541 21.389340 ( 0.0000, 0.0000, 0.0000) 40 O -0.002931 6.179964 25.865132 ( 0.0000, 0.0000, 0.0000) 41 O 4.413755 7.767863 24.649511 ( 0.0000, 0.0000, 0.0000) 42 O 1.973884 7.770719 24.643025 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001047 0.011898 21.404934 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196788 1.548639 21.462558 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194289 -0.028968 24.896210 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004405 1.449769 24.541176 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001325 3.116002 21.441838 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196969 4.661366 21.469372 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194074 3.084831 24.839863 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000485 6.241099 21.348739 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197224 7.772222 21.468588 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193751 6.207531 24.821767 ( 0.0000, 0.0000, 0.0000) 68 O 3.181716 6.130224 26.515593 ( 0.0000, 0.0000, 0.0000) 69 O 3.195913 3.092326 26.548488 ( 0.0000, 0.0000, 0.0000) 70 O 3.195538 0.009627 26.588911 ( 0.0000, 0.0000, 0.0000) 71 O 1.933897 1.526869 24.673632 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002661 7.820549 24.958436 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002654 4.959308 24.482962 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:43:36 -3.38 +inf -533.615149 2 1 iter: 2 17:44:36 -2.37 -2.53 -549.816751 3 1 iter: 3 17:45:36 -2.57 -1.52 -533.561255 3 1 iter: 4 17:46:35 -3.19 -2.68 -533.470620 3 1 iter: 5 17:47:35 -3.82 -3.33 -533.470049 3 1 iter: 6 17:48:34 -4.47 -3.56 -533.461089 3 1 iter: 7 17:49:34 -4.90 -3.50 -533.459613 2 1 iter: 8 17:50:33 -4.96 -3.45 -533.462013 3 1 iter: 9 17:51:32 -5.34 -3.98 -533.459410 2 1 iter: 10 17:52:32 -5.51 -3.92 -533.461594 2 1 iter: 11 17:53:32 -5.89 -3.81 -533.461033 2 1 iter: 12 17:54:31 -6.15 -4.12 -533.459588 3 1 iter: 13 17:55:31 -6.30 -4.26 -533.459972 2 1 iter: 14 17:56:30 -6.62 -4.37 -533.459554 2 1 iter: 15 17:57:30 -6.78 -4.35 -533.459719 2 1 iter: 16 17:58:30 -7.01 -4.63 -533.459931 2 1 iter: 17 17:59:29 -7.31 -4.58 -533.459820 2 1 iter: 18 18:00:29 -7.70 -4.87 -533.459747 2 1 Converged after 18 iterations. Dipole moment: (-54.887532, -45.112825, -0.326133) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.799115 Potential: -587.204032 External: +0.000000 XC: -393.438573 Entropy (-ST): -1.780312 Local: +24.273899 -------------------------- Free energy: -534.349903 Extrapolated: -533.459747 Dipole-layer corrected work functions: 5.685761, 6.675222 eV Fermi level: -6.18049 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30469 0.51728 0 337 -6.25340 0.44974 0 338 -6.15050 0.28372 0 339 -6.10376 0.21137 1 336 -6.26925 0.47225 1 337 -6.20197 0.36900 1 338 -6.19020 0.34950 1 339 -6.15397 0.28940 No gap Forces in eV/Ang: 0 O 0.00009 0.02034 -0.34667 1 O 0.00013 0.01829 0.53192 2 O -0.46279 -0.00137 -0.65537 3 O 0.46295 -0.00143 -0.65524 4 O 0.00004 -0.00343 0.00734 5 O 0.00036 -0.01325 0.23653 6 O -0.03588 0.00713 -0.02427 7 O 0.03599 0.00701 -0.02412 8 O 0.00031 0.00012 0.01061 9 O 0.00036 0.02699 0.01511 10 O -0.00755 0.01041 -0.01551 11 O 0.00539 0.00676 -0.01547 12 O -0.00092 -0.00963 -0.00047 13 O 0.01267 0.00319 -0.01017 14 O -0.00002 -0.00958 -0.34141 15 O 0.00017 -0.00933 0.50653 16 O -0.45688 0.00607 -0.66089 17 O 0.45695 0.00600 -0.66080 18 O 0.00057 0.00469 -0.00306 19 O 0.00075 0.01245 0.44064 20 O -0.03856 -0.00392 -0.02495 21 O 0.03819 -0.00403 -0.02638 22 O 0.00378 -0.01228 0.01874 23 O -0.00259 -0.00734 0.00694 24 O -0.00704 0.01123 -0.00422 25 O 0.00538 0.00976 -0.00640 26 O -0.00712 -0.00078 0.00614 27 O 0.00247 -0.00849 0.00092 28 O 0.00028 -0.02238 -0.38608 29 O 0.00048 0.00121 0.50543 30 O -0.45461 -0.00441 -0.66373 31 O 0.45464 -0.00441 -0.66365 32 O -0.00034 -0.00240 0.00779 33 O 0.00190 -0.05542 -0.24404 34 O -0.04257 -0.00532 -0.01550 35 O 0.04243 -0.00489 -0.01709 36 O -0.00963 0.03181 0.02780 37 O 0.00014 -0.00423 0.01585 38 O 0.00703 0.00628 -0.00384 39 O -0.00821 0.00446 -0.00229 40 O -0.00491 -0.03529 0.01057 41 O -0.01586 0.01268 0.04757 42 O -0.00457 0.00602 -0.00421 43 O -0.00000 -0.00063 1.41364 44 O -0.00007 0.00207 1.40554 45 O 0.00015 -0.00102 1.40163 46 Ru 0.00004 -0.00578 1.62677 47 Ru -0.00003 0.00046 -2.36741 48 Ru -0.00037 -0.03520 0.42617 49 Ru -0.00053 0.04357 -0.25231 50 Ru 0.00061 0.01025 -0.00763 51 Ru 0.00183 0.00825 0.00732 52 Ru -0.00799 0.01045 0.02763 53 Ru 0.00056 -0.01055 -0.03856 54 Ru 0.00013 0.00647 1.62824 55 Ru -0.00039 0.00793 -2.36161 56 Ru -0.00065 0.00242 0.45920 57 Ru -0.00047 -0.05981 -0.30789 58 Ru 0.00141 0.01123 -0.01691 59 Ru -0.00153 0.00318 0.00275 60 Ru -0.00462 0.01539 0.01249 61 Ru 0.00009 -0.00053 1.63933 62 Ru -0.00034 -0.01175 -2.37350 63 Ru -0.00147 0.00744 0.43218 64 Ru -0.00086 0.05314 -0.44368 65 Ru -0.00155 0.01967 0.00504 66 Ru -0.00231 0.01337 0.00980 67 Ru -0.00560 0.00085 0.04019 68 O 0.01281 -0.00423 0.01780 69 O -0.00152 0.00635 -0.01228 70 O 0.00019 0.02932 -0.00420 71 O -0.00640 0.00111 0.00509 72 Ti 0.00328 -0.04377 -0.01796 73 Ti -0.00004 0.00626 0.01337 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196996 0.002178 20.184204 ( 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 -0.006677 -0.041131 23.348051 ( 0.0000, 0.0000, 0.0000) 9 O 3.197286 0.001209 22.728606 ( 0.0000, 0.0000, 0.0000) 10 O 1.240972 1.568409 21.425793 ( 0.0000, 0.0000, 0.0000) 11 O 5.152030 1.568716 21.423254 ( 0.0000, 0.0000, 0.0000) 12 O -0.001569 -0.002617 25.931933 ( 0.0000, 0.0000, 0.0000) 13 O 4.454335 1.526651 24.681689 ( 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 3.196891 3.111135 20.186197 ( 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 -0.007569 3.076530 23.439238 ( 0.0000, 0.0000, 0.0000) 23 O 3.196864 3.095406 22.733075 ( 0.0000, 0.0000, 0.0000) 24 O 1.233208 4.678261 21.432680 ( 0.0000, 0.0000, 0.0000) 25 O 5.160005 4.679094 21.430107 ( 0.0000, 0.0000, 0.0000) 26 O 4.458093 4.616425 24.638235 ( 0.0000, 0.0000, 0.0000) 27 O 1.928327 4.614292 24.635982 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196851 6.213012 20.187083 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001096 6.337103 23.341807 ( 0.0000, 0.0000, 0.0000) 37 O 3.197155 6.202339 22.763956 ( 0.0000, 0.0000, 0.0000) 38 O 1.254553 7.776600 21.389171 ( 0.0000, 0.0000, 0.0000) 39 O 5.139449 7.775695 21.388129 ( 0.0000, 0.0000, 0.0000) 40 O -0.003147 6.174812 25.860429 ( 0.0000, 0.0000, 0.0000) 41 O 4.413420 7.766976 24.658206 ( 0.0000, 0.0000, 0.0000) 42 O 1.973555 7.769630 24.651018 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001222 0.013560 21.404008 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196601 1.548349 21.461066 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194503 -0.028664 24.899230 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004610 1.449656 24.543080 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001565 3.117264 21.441522 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196736 4.661908 21.470610 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193575 3.086051 24.838519 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000534 6.243055 21.347308 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197018 7.771722 21.471082 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193875 6.207462 24.826860 ( 0.0000, 0.0000, 0.0000) 68 O 3.180715 6.125860 26.520035 ( 0.0000, 0.0000, 0.0000) 69 O 3.196117 3.090053 26.547247 ( 0.0000, 0.0000, 0.0000) 70 O 3.197419 0.013339 26.591668 ( 0.0000, 0.0000, 0.0000) 71 O 1.933389 1.526368 24.675507 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002442 7.818570 24.957915 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002818 4.959378 24.474506 ( 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 18:02:39 -2.85 +inf -533.473273 3 1 iter: 2 18:03:39 -3.55 -3.32 -533.552395 3 1 iter: 3 18:04:39 -4.06 -2.50 -533.469105 3 1 iter: 4 18:05:39 -4.59 -3.11 -533.461362 3 1 iter: 5 18:06:39 -5.16 -3.30 -533.457629 3 1 iter: 6 18:07:39 -5.41 -3.53 -533.456443 3 1 iter: 7 18:08:39 -5.39 -3.44 -533.459284 2 1 iter: 8 18:09:38 -5.77 -3.93 -533.461233 2 1 iter: 9 18:10:38 -6.15 -3.93 -533.461343 2 1 iter: 10 18:11:38 -6.19 -3.93 -533.460784 3 1 iter: 11 18:12:38 -5.92 -3.77 -533.458976 2 1 iter: 12 18:13:37 -6.14 -3.64 -533.459855 2 1 iter: 13 18:14:37 -6.35 -4.13 -533.460454 2 1 iter: 14 18:15:37 -6.82 -4.50 -533.460702 2 1 iter: 15 18:16:36 -7.29 -4.53 -533.461008 2 1 iter: 16 18:17:36 -7.54 -4.35 -533.460659 2 1 Converged after 16 iterations. Dipole moment: (-54.856932, -45.550976, -0.326252) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.762086 Potential: -587.176268 External: +0.000000 XC: -393.430913 Entropy (-ST): -1.780315 Local: +24.274593 -------------------------- Free energy: -534.350817 Extrapolated: -533.460659 Dipole-layer corrected work functions: 5.685558, 6.675378 eV Fermi level: -6.18047 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30475 0.51737 0 337 -6.25367 0.45017 0 338 -6.15042 0.28363 0 339 -6.10365 0.21124 1 336 -6.26950 0.47264 1 337 -6.20164 0.36848 1 338 -6.19035 0.34979 1 339 -6.15435 0.29005 No gap Forces in eV/Ang: 0 O 0.00007 0.02209 -0.34639 1 O 0.00016 0.01851 0.53148 2 O -0.46201 -0.00145 -0.65540 3 O 0.46215 -0.00152 -0.65526 4 O 0.00098 0.01142 -0.00445 5 O -0.00047 -0.00740 0.22600 6 O -0.03683 0.00595 -0.02133 7 O 0.03692 0.00592 -0.02138 8 O 0.00550 -0.02049 0.01177 9 O 0.00105 0.02161 0.01690 10 O -0.00366 0.01180 -0.00772 11 O 0.00067 0.00511 -0.00585 12 O -0.00347 -0.00712 -0.00899 13 O 0.01146 0.00306 -0.01593 14 O -0.00004 -0.00947 -0.34126 15 O 0.00012 -0.00972 0.50665 16 O -0.45595 0.00608 -0.66097 17 O 0.45603 0.00602 -0.66087 18 O -0.00023 -0.00305 0.01086 19 O 0.00042 0.02161 0.44014 20 O -0.03847 -0.00278 -0.02445 21 O 0.03803 -0.00293 -0.02601 22 O 0.01129 -0.05302 0.01816 23 O -0.00433 0.00032 0.01320 24 O -0.01248 0.01811 -0.00699 25 O 0.01118 0.01445 -0.00724 26 O -0.01623 -0.01523 0.00275 27 O 0.00843 -0.02895 -0.00337 28 O 0.00022 -0.02138 -0.38597 29 O 0.00052 0.00139 0.50842 30 O -0.45371 -0.00430 -0.66371 31 O 0.45378 -0.00430 -0.66360 32 O -0.00022 -0.00401 -0.00127 33 O 0.00190 -0.05558 -0.25903 34 O -0.04270 -0.00541 -0.01432 35 O 0.04250 -0.00500 -0.01635 36 O -0.01205 0.05604 0.02516 37 O -0.00006 -0.00696 0.00240 38 O -0.00311 0.00117 0.01162 39 O 0.00279 0.00251 0.01122 40 O -0.00391 -0.01601 0.02073 41 O -0.01956 0.03499 0.03840 42 O 0.02929 0.02271 0.02323 43 O -0.00002 -0.00084 1.41361 44 O -0.00010 0.00197 1.40586 45 O 0.00017 -0.00060 1.40249 46 Ru 0.00002 -0.00559 1.62470 47 Ru 0.00001 0.00010 -2.36478 48 Ru -0.00052 -0.04008 0.43230 49 Ru -0.00034 0.04298 -0.25420 50 Ru 0.00119 -0.00645 0.00338 51 Ru 0.00302 0.00705 0.03569 52 Ru -0.01801 0.01754 0.01746 53 Ru 0.00295 -0.00099 -0.04508 54 Ru 0.00013 0.00618 1.62666 55 Ru -0.00042 0.00731 -2.36016 56 Ru -0.00047 0.00749 0.45800 57 Ru -0.00039 -0.06242 -0.30942 58 Ru 0.00211 0.00203 -0.01406 59 Ru 0.00007 0.00973 0.00662 60 Ru -0.00046 0.01839 0.02078 61 Ru 0.00009 -0.00055 1.63744 62 Ru -0.00039 -0.01086 -2.37204 63 Ru -0.00156 0.00718 0.44272 64 Ru -0.00060 0.05196 -0.44688 65 Ru -0.00333 0.01834 0.01232 66 Ru -0.00110 0.02601 -0.01298 67 Ru -0.01519 -0.01673 0.03543 68 O 0.02410 -0.00876 0.04786 69 O -0.00432 0.00018 -0.01809 70 O -0.01202 0.04754 0.01997 71 O -0.00180 0.01293 0.00005 72 Ti -0.00097 -0.02705 -0.00517 73 Ti -0.00193 -0.01119 0.07333 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196888 0.001319 20.184497 ( 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 -0.006519 -0.038726 23.347758 ( 0.0000, 0.0000, 0.0000) 9 O 3.197161 0.001623 22.729587 ( 0.0000, 0.0000, 0.0000) 10 O 1.240871 1.569338 21.424100 ( 0.0000, 0.0000, 0.0000) 11 O 5.151933 1.569594 21.421610 ( 0.0000, 0.0000, 0.0000) 12 O -0.001260 -0.004102 25.930757 ( 0.0000, 0.0000, 0.0000) 13 O 4.454651 1.527317 24.682221 ( 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 3.196851 3.111998 20.185890 ( 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 -0.007856 3.078182 23.439923 ( 0.0000, 0.0000, 0.0000) 23 O 3.196612 3.093367 22.733104 ( 0.0000, 0.0000, 0.0000) 24 O 1.233010 4.678861 21.433815 ( 0.0000, 0.0000, 0.0000) 25 O 5.159916 4.679834 21.431009 ( 0.0000, 0.0000, 0.0000) 26 O 4.456886 4.617966 24.636761 ( 0.0000, 0.0000, 0.0000) 27 O 1.928870 4.615648 24.634312 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196764 6.213078 20.187850 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001155 6.341340 23.341267 ( 0.0000, 0.0000, 0.0000) 37 O 3.197092 6.204554 22.765634 ( 0.0000, 0.0000, 0.0000) 38 O 1.254891 7.778406 21.388617 ( 0.0000, 0.0000, 0.0000) 39 O 5.138887 7.777352 21.387798 ( 0.0000, 0.0000, 0.0000) 40 O -0.003366 6.170350 25.857960 ( 0.0000, 0.0000, 0.0000) 41 O 4.413003 7.766933 24.665358 ( 0.0000, 0.0000, 0.0000) 42 O 1.973731 7.769214 24.657715 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001339 0.015009 21.403325 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196509 1.548221 21.460269 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194396 -0.027934 24.901425 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004734 1.449772 24.543934 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001724 3.118303 21.440916 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196569 4.662449 21.471580 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193181 3.087380 24.837597 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000620 6.244625 21.346719 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196852 7.771738 21.472729 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193738 6.207398 24.831153 ( 0.0000, 0.0000, 0.0000) 68 O 3.180290 6.122631 26.524351 ( 0.0000, 0.0000, 0.0000) 69 O 3.196182 3.088493 26.545998 ( 0.0000, 0.0000, 0.0000) 70 O 3.198718 0.016972 26.594101 ( 0.0000, 0.0000, 0.0000) 71 O 1.932970 1.526425 24.677001 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002296 7.816141 24.956973 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003002 4.958891 24.470349 ( 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 18:19:47 -3.07 +inf -533.570474 2 1 iter: 2 18:20:47 -2.28 -2.50 -547.451849 3 1 iter: 3 18:21:47 -2.50 -1.56 -533.612377 4 1 iter: 4 18:22:47 -3.20 -2.65 -533.497069 3 1 iter: 5 18:23:46 -3.61 -2.96 -533.466394 3 1 iter: 6 18:24:46 -4.10 -3.65 -533.458937 3 1 iter: 7 18:25:46 -4.70 -3.51 -533.460473 3 1 iter: 8 18:26:45 -5.21 -3.64 -533.464214 2 1 iter: 9 18:27:45 -5.39 -3.58 -533.461057 2 1 iter: 10 18:28:44 -5.69 -3.90 -533.463612 2 1 iter: 11 18:29:43 -5.75 -3.73 -533.461589 2 1 iter: 12 18:30:43 -5.92 -4.24 -533.460434 2 1 iter: 13 18:31:42 -6.37 -4.35 -533.461048 2 1 iter: 14 18:32:42 -6.71 -4.33 -533.460907 2 1 iter: 15 18:33:41 -6.87 -4.46 -533.460814 2 1 iter: 16 18:34:41 -7.11 -4.62 -533.461098 2 1 iter: 17 18:35:40 -7.40 -4.67 -533.460638 2 1 iter: 18 18:36:40 -7.53 -4.48 -533.461093 2 1 Converged after 18 iterations. Dipole moment: (-54.830168, -46.019082, -0.326364) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.646888 Potential: -587.076027 External: +0.000000 XC: -393.414873 Entropy (-ST): -1.780642 Local: +24.273240 -------------------------- Free energy: -534.351414 Extrapolated: -533.461093 Dipole-layer corrected work functions: 5.685384, 6.675543 eV Fermi level: -6.18046 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30471 0.51733 0 337 -6.25367 0.45017 0 338 -6.15047 0.28372 0 339 -6.10358 0.21116 1 336 -6.26948 0.47262 1 337 -6.20143 0.36814 1 338 -6.19034 0.34979 1 339 -6.15468 0.29060 No gap Forces in eV/Ang: 0 O 0.00005 0.02309 -0.34595 1 O 0.00017 0.01825 0.53076 2 O -0.46252 -0.00132 -0.65465 3 O 0.46266 -0.00140 -0.65448 4 O 0.00150 0.02358 -0.01128 5 O -0.00088 -0.00539 0.21793 6 O -0.03779 0.00543 -0.01952 7 O 0.03782 0.00543 -0.01971 8 O 0.01153 -0.04744 0.00877 9 O 0.00022 0.01732 0.01284 10 O -0.00023 0.00835 0.00430 11 O -0.00077 0.00042 0.00865 12 O -0.00528 -0.00335 -0.01284 13 O 0.00618 0.00317 -0.01784 14 O -0.00006 -0.00892 -0.34101 15 O 0.00011 -0.00949 0.50627 16 O -0.45646 0.00625 -0.66013 17 O 0.45655 0.00619 -0.66003 18 O -0.00067 -0.00759 0.02315 19 O 0.00017 0.02841 0.43633 20 O -0.03884 -0.00197 -0.02444 21 O 0.03835 -0.00218 -0.02612 22 O 0.01442 -0.07366 0.00897 23 O -0.00453 0.00900 0.01534 24 O -0.01431 0.01941 -0.01158 25 O 0.01419 0.01425 -0.00856 26 O -0.01552 -0.02514 0.00432 27 O 0.00803 -0.03692 -0.00252 28 O 0.00018 -0.02081 -0.38644 29 O 0.00055 0.00111 0.50978 30 O -0.45420 -0.00455 -0.66284 31 O 0.45428 -0.00453 -0.66270 32 O 0.00029 -0.00152 -0.00882 33 O 0.00178 -0.05367 -0.26280 34 O -0.04302 -0.00563 -0.01373 35 O 0.04278 -0.00521 -0.01596 36 O -0.01151 0.03136 0.02894 37 O -0.00124 -0.01366 -0.00755 38 O -0.00850 -0.00595 0.02143 39 O 0.00922 -0.00159 0.01830 40 O -0.00230 0.00264 0.03987 41 O -0.00368 0.04089 -0.00862 42 O 0.05453 0.03688 0.02706 43 O -0.00006 -0.00134 1.41213 44 O -0.00012 0.00270 1.40446 45 O 0.00018 -0.00075 1.40129 46 Ru 0.00001 -0.00589 1.62547 47 Ru 0.00004 0.00019 -2.36393 48 Ru -0.00076 -0.04374 0.43487 49 Ru -0.00013 0.04203 -0.25607 50 Ru 0.00202 -0.01590 0.00433 51 Ru 0.00265 0.00551 0.04385 52 Ru -0.01396 0.02566 0.04413 53 Ru 0.00403 -0.00207 -0.03506 54 Ru 0.00013 0.00679 1.62765 55 Ru -0.00044 0.00735 -2.36113 56 Ru -0.00045 0.01159 0.45766 57 Ru -0.00034 -0.06382 -0.31089 58 Ru 0.00179 -0.00025 -0.01019 59 Ru 0.00089 0.01321 0.00609 60 Ru 0.00504 0.01018 0.01288 61 Ru 0.00008 -0.00094 1.63856 62 Ru -0.00039 -0.01097 -2.37232 63 Ru -0.00166 0.00681 0.44851 64 Ru -0.00031 0.05006 -0.44776 65 Ru -0.00370 0.01806 0.01833 66 Ru -0.00012 0.02838 -0.02249 67 Ru -0.01503 -0.02244 0.05489 68 O 0.02094 -0.01525 0.03551 69 O -0.00596 -0.00281 -0.00858 70 O -0.01626 0.06647 0.01951 71 O 0.00185 0.02029 -0.00669 72 Ti -0.00454 -0.01210 0.01354 73 Ti -0.00302 -0.01068 0.08430 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196882 0.001085 20.184636 ( 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 -0.006333 -0.038283 23.347177 ( 0.0000, 0.0000, 0.0000) 9 O 3.197175 0.003262 22.730531 ( 0.0000, 0.0000, 0.0000) 10 O 1.240805 1.570073 21.422477 ( 0.0000, 0.0000, 0.0000) 11 O 5.152004 1.570092 21.420056 ( 0.0000, 0.0000, 0.0000) 12 O -0.001255 -0.005836 25.928240 ( 0.0000, 0.0000, 0.0000) 13 O 4.455225 1.528073 24.681702 ( 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 3.196880 3.112466 20.185623 ( 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 -0.007668 3.077416 23.440267 ( 0.0000, 0.0000, 0.0000) 23 O 3.196447 3.092585 22.733432 ( 0.0000, 0.0000, 0.0000) 24 O 1.232688 4.679578 21.433713 ( 0.0000, 0.0000, 0.0000) 25 O 5.160150 4.680478 21.430829 ( 0.0000, 0.0000, 0.0000) 26 O 4.456224 4.618113 24.636994 ( 0.0000, 0.0000, 0.0000) 27 O 1.929080 4.615417 24.634128 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196742 6.213140 20.188288 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001631 6.341786 23.344258 ( 0.0000, 0.0000, 0.0000) 37 O 3.197067 6.204635 22.766359 ( 0.0000, 0.0000, 0.0000) 38 O 1.255167 7.778832 21.389419 ( 0.0000, 0.0000, 0.0000) 39 O 5.138530 7.777741 21.388636 ( 0.0000, 0.0000, 0.0000) 40 O -0.003564 6.167640 25.860302 ( 0.0000, 0.0000, 0.0000) 41 O 4.412770 7.768176 24.667395 ( 0.0000, 0.0000, 0.0000) 42 O 1.974457 7.770033 24.659721 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001315 0.015728 21.402786 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196606 1.548612 21.460492 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193978 -0.026684 24.902280 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004692 1.449418 24.542341 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001702 3.119076 21.439873 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196522 4.662746 21.471792 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193052 3.088469 24.837586 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000741 6.245552 21.347500 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196765 7.772533 21.473198 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193360 6.207746 24.833320 ( 0.0000, 0.0000, 0.0000) 68 O 3.180750 6.122137 26.526552 ( 0.0000, 0.0000, 0.0000) 69 O 3.196011 3.089060 26.545477 ( 0.0000, 0.0000, 0.0000) 70 O 3.198813 0.019830 26.594897 ( 0.0000, 0.0000, 0.0000) 71 O 1.932652 1.527101 24.677449 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002250 7.813179 24.956058 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003150 4.958106 24.473477 ( 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 18:38:50 -3.40 +inf -533.647222 3 1 iter: 2 18:39:50 -2.06 -2.38 -556.851300 4 1 iter: 3 18:40:50 -2.31 -1.45 -533.741895 4 1 iter: 4 18:41:50 -2.98 -2.48 -533.542142 3 1 iter: 5 18:42:50 -3.42 -2.76 -533.480906 3 1 iter: 6 18:43:49 -3.80 -3.18 -533.466113 2 1 iter: 7 18:44:49 -4.28 -3.81 -533.460022 3 1 iter: 8 18:45:49 -4.97 -3.75 -533.466386 3 1 iter: 9 18:46:48 -5.21 -3.55 -533.463346 2 1 iter: 10 18:47:48 -5.51 -3.97 -533.463159 2 1 iter: 11 18:48:48 -5.77 -4.07 -533.463295 2 1 iter: 12 18:49:48 -6.02 -3.91 -533.462993 2 1 iter: 13 18:50:48 -6.22 -4.07 -533.461586 2 1 iter: 14 18:51:48 -6.57 -4.39 -533.461919 2 1 iter: 15 18:52:48 -6.78 -4.52 -533.462096 2 1 iter: 16 18:53:47 -6.85 -4.45 -533.461627 2 1 iter: 17 18:54:47 -7.22 -4.50 -533.461734 2 1 iter: 18 18:55:47 -7.50 -4.69 -533.461887 2 1 Converged after 18 iterations. Dipole moment: (-54.809392, -46.369625, -0.325235) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.621086 Potential: -587.060589 External: +0.000000 XC: -393.404440 Entropy (-ST): -1.781310 Local: +24.272711 -------------------------- Free energy: -534.352542 Extrapolated: -533.461887 Dipole-layer corrected work functions: 5.685887, 6.672623 eV Fermi level: -6.17925 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30336 0.51716 0 337 -6.25193 0.44940 0 338 -6.14935 0.28386 0 339 -6.10224 0.21097 1 336 -6.26773 0.47187 1 337 -6.20021 0.36813 1 338 -6.18870 0.34906 1 339 -6.15362 0.29084 No gap Forces in eV/Ang: 0 O 0.00003 0.02312 -0.34669 1 O 0.00016 0.01833 0.53079 2 O -0.46311 -0.00137 -0.65439 3 O 0.46324 -0.00143 -0.65421 4 O 0.00122 0.03075 -0.01396 5 O -0.00073 -0.00780 0.21203 6 O -0.03813 0.00528 -0.02021 7 O 0.03812 0.00530 -0.02050 8 O 0.01400 -0.05769 -0.00156 9 O -0.00215 0.00230 0.00652 10 O 0.00477 0.00146 0.01703 11 O -0.00271 -0.00256 0.02140 12 O -0.00473 -0.00093 -0.01265 13 O -0.00201 0.00420 -0.00897 14 O -0.00007 -0.00755 -0.34121 15 O 0.00011 -0.00998 0.50579 16 O -0.45711 0.00604 -0.65989 17 O 0.45719 0.00598 -0.65979 18 O -0.00107 -0.00815 0.02745 19 O 0.00010 0.03284 0.42711 20 O -0.03885 -0.00169 -0.02587 21 O 0.03837 -0.00200 -0.02753 22 O 0.01349 -0.05012 -0.00778 23 O -0.00358 0.01427 0.01388 24 O -0.01003 0.01478 -0.00541 25 O 0.00935 0.00966 -0.00204 26 O -0.01057 -0.01704 0.00712 27 O 0.00311 -0.02125 0.00423 28 O 0.00016 -0.02054 -0.38742 29 O 0.00054 0.00092 0.51026 30 O -0.45483 -0.00424 -0.66257 31 O 0.45491 -0.00420 -0.66241 32 O 0.00044 0.00406 -0.01091 33 O 0.00165 -0.04743 -0.25084 34 O -0.04295 -0.00559 -0.01454 35 O 0.04274 -0.00514 -0.01672 36 O -0.00877 0.01091 0.00420 37 O -0.00296 -0.00650 -0.01040 38 O -0.01053 -0.00045 0.02035 39 O 0.01098 0.00528 0.01628 40 O 0.00026 0.02005 0.03928 41 O -0.00344 0.02236 -0.01416 42 O 0.04612 0.02829 0.03069 43 O -0.00009 -0.00125 1.40906 44 O -0.00011 0.00245 1.40136 45 O 0.00016 -0.00054 1.39837 46 Ru 0.00002 -0.00567 1.62669 47 Ru 0.00004 0.00027 -2.36924 48 Ru -0.00088 -0.04389 0.43295 49 Ru -0.00001 0.04060 -0.26065 50 Ru 0.00215 -0.02502 0.00487 51 Ru 0.00076 0.00253 0.03380 52 Ru 0.00373 0.02261 0.04503 53 Ru 0.00404 -0.00677 -0.00708 54 Ru 0.00013 0.00651 1.62874 55 Ru -0.00042 0.00688 -2.36565 56 Ru -0.00051 0.01198 0.45411 57 Ru -0.00033 -0.06392 -0.31296 58 Ru 0.00058 -0.00307 0.00397 59 Ru 0.00137 0.01268 0.00799 60 Ru 0.01077 -0.01134 -0.00767 61 Ru 0.00008 -0.00086 1.63988 62 Ru -0.00035 -0.01036 -2.37723 63 Ru -0.00166 0.00735 0.44862 64 Ru -0.00018 0.04927 -0.44853 65 Ru -0.00215 0.00879 0.02477 66 Ru 0.00161 0.01679 -0.01363 67 Ru -0.00355 -0.01174 0.03573 68 O 0.01358 -0.02022 0.03288 69 O -0.00513 -0.00545 0.01327 70 O -0.01537 0.07651 0.02466 71 O 0.00146 0.02001 -0.00659 72 Ti -0.00680 0.01025 0.03606 73 Ti -0.00473 -0.01069 0.03030 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196873 0.001569 20.184658 ( 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 -0.005703 -0.039351 23.347141 ( 0.0000, 0.0000, 0.0000) 9 O 3.197070 0.005312 22.732244 ( 0.0000, 0.0000, 0.0000) 10 O 1.240616 1.571188 21.421210 ( 0.0000, 0.0000, 0.0000) 11 O 5.152147 1.570802 21.419007 ( 0.0000, 0.0000, 0.0000) 12 O -0.001322 -0.007772 25.926410 ( 0.0000, 0.0000, 0.0000) 13 O 4.456093 1.528834 24.681039 ( 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 3.196861 3.112961 20.186102 ( 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 -0.007148 3.075801 23.441373 ( 0.0000, 0.0000, 0.0000) 23 O 3.196045 3.091580 22.734359 ( 0.0000, 0.0000, 0.0000) 24 O 1.231858 4.681018 21.433815 ( 0.0000, 0.0000, 0.0000) 25 O 5.160743 4.681724 21.430841 ( 0.0000, 0.0000, 0.0000) 26 O 4.454975 4.618138 24.637054 ( 0.0000, 0.0000, 0.0000) 27 O 1.929434 4.614779 24.633600 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196699 6.213238 20.188703 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002450 6.345419 23.347047 ( 0.0000, 0.0000, 0.0000) 37 O 3.196938 6.205187 22.767728 ( 0.0000, 0.0000, 0.0000) 38 O 1.255551 7.779955 21.390048 ( 0.0000, 0.0000, 0.0000) 39 O 5.137973 7.778914 21.389266 ( 0.0000, 0.0000, 0.0000) 40 O -0.003885 6.163699 25.861979 ( 0.0000, 0.0000, 0.0000) 41 O 4.412096 7.769956 24.672025 ( 0.0000, 0.0000, 0.0000) 42 O 1.976320 7.771380 24.664780 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001271 0.016306 21.402248 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196701 1.549106 21.461714 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193569 -0.024747 24.905590 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004579 1.448434 24.540323 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001703 3.120200 21.438612 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196429 4.663632 21.472624 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193054 3.089558 24.837227 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000970 6.247606 21.348354 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196634 7.773892 21.473902 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192818 6.207676 24.838307 ( 0.0000, 0.0000, 0.0000) 68 O 3.181608 6.119474 26.531418 ( 0.0000, 0.0000, 0.0000) 69 O 3.195739 3.088618 26.544925 ( 0.0000, 0.0000, 0.0000) 70 O 3.198844 0.026294 26.597569 ( 0.0000, 0.0000, 0.0000) 71 O 1.932053 1.528011 24.678263 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002296 7.810443 24.955984 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003498 4.958158 24.474010 ( 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 18:57:57 -3.07 +inf -533.520364 3 1 iter: 2 18:58:57 -2.75 -2.74 -539.714380 3 1 iter: 3 18:59:57 -3.04 -1.67 -533.623772 3 1 iter: 4 19:00:57 -3.40 -2.51 -533.462488 3 1 iter: 5 19:01:57 -4.08 -3.39 -533.464012 3 1 iter: 6 19:02:56 -4.63 -3.59 -533.460525 3 1 iter: 7 19:03:56 -5.06 -3.65 -533.460143 2 1 iter: 8 19:04:55 -5.05 -3.66 -533.467422 2 1 iter: 9 19:05:55 -5.77 -3.48 -533.464613 2 1 iter: 10 19:06:54 -5.80 -3.82 -533.465415 2 1 iter: 11 19:07:54 -5.83 -3.66 -533.461222 3 1 iter: 12 19:08:53 -6.05 -3.78 -533.463178 2 1 iter: 13 19:09:53 -6.33 -4.32 -533.461921 2 1 iter: 14 19:10:52 -6.46 -3.97 -533.463355 2 1 iter: 15 19:11:52 -6.79 -4.18 -533.462832 2 1 iter: 16 19:12:52 -7.28 -4.46 -533.462932 2 1 iter: 17 19:13:52 -7.62 -4.70 -533.462841 2 1 Converged after 17 iterations. Dipole moment: (-54.791104, -46.950580, -0.324200) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.406026 Potential: -586.893287 External: +0.000000 XC: -393.358800 Entropy (-ST): -1.781829 Local: +24.274134 -------------------------- Free energy: -534.353755 Extrapolated: -533.462841 Dipole-layer corrected work functions: 5.686030, 6.669625 eV Fermi level: -6.17783 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30190 0.51713 0 337 -6.25060 0.44953 0 338 -6.14758 0.28331 0 339 -6.10096 0.21118 1 336 -6.26642 0.47204 1 337 -6.19895 0.36840 1 338 -6.18736 0.34921 1 339 -6.15250 0.29134 No gap Forces in eV/Ang: 0 O 0.00000 0.02354 -0.34632 1 O 0.00015 0.01845 0.53357 2 O -0.46252 -0.00133 -0.65538 3 O 0.46262 -0.00141 -0.65522 4 O 0.00083 0.03132 -0.01071 5 O -0.00064 -0.00720 0.20818 6 O -0.03792 0.00608 -0.02022 7 O 0.03784 0.00605 -0.02087 8 O 0.01084 -0.05578 -0.00901 9 O -0.00420 -0.01329 0.00348 10 O 0.00794 -0.01089 0.03034 11 O -0.00305 -0.00612 0.03317 12 O -0.00499 0.01198 -0.00478 13 O -0.00964 0.00402 -0.00373 14 O -0.00008 -0.00603 -0.34046 15 O 0.00016 -0.01043 0.50737 16 O -0.45659 0.00585 -0.66096 17 O 0.45665 0.00587 -0.66088 18 O -0.00056 -0.00503 0.02858 19 O -0.00029 0.03869 0.42109 20 O -0.03886 -0.00207 -0.02602 21 O 0.03841 -0.00246 -0.02772 22 O 0.00918 -0.01414 -0.03484 23 O -0.00017 0.02574 0.00332 24 O -0.00010 0.00510 0.00108 25 O -0.00079 0.00173 0.00667 26 O 0.00925 -0.00404 0.00617 27 O -0.01063 0.00687 0.01119 28 O 0.00011 -0.01984 -0.38681 29 O 0.00054 0.00045 0.51354 30 O -0.45427 -0.00398 -0.66367 31 O 0.45434 -0.00401 -0.66351 32 O 0.00102 0.01435 -0.00803 33 O 0.00128 -0.03963 -0.23753 34 O -0.04282 -0.00523 -0.01420 35 O 0.04265 -0.00475 -0.01634 36 O -0.00232 -0.02674 -0.01556 37 O -0.00493 0.00182 -0.00730 38 O -0.00506 0.00131 0.02052 39 O 0.00566 0.00898 0.01633 40 O 0.00210 0.03515 0.02933 41 O -0.00694 -0.00419 -0.03692 42 O 0.02434 0.01193 0.01169 43 O -0.00011 -0.00109 1.41115 44 O -0.00007 0.00237 1.40335 45 O 0.00013 -0.00067 1.40058 46 Ru 0.00000 -0.00559 1.62504 47 Ru 0.00001 0.00028 -2.36804 48 Ru -0.00096 -0.04330 0.43524 49 Ru 0.00018 0.03798 -0.25897 50 Ru 0.00130 -0.01957 0.00954 51 Ru -0.00163 -0.00394 0.01620 52 Ru 0.02418 0.01015 0.02301 53 Ru 0.00351 -0.00939 0.02360 54 Ru 0.00012 0.00640 1.62692 55 Ru -0.00042 0.00679 -2.36387 56 Ru -0.00066 0.01259 0.46124 57 Ru -0.00024 -0.06300 -0.30946 58 Ru -0.00076 -0.01210 0.02113 59 Ru 0.00089 0.01192 0.01326 60 Ru 0.01157 -0.02814 -0.01126 61 Ru 0.00007 -0.00078 1.63839 62 Ru -0.00030 -0.01007 -2.37640 63 Ru -0.00163 0.00772 0.45338 64 Ru 0.00007 0.04679 -0.44580 65 Ru -0.00014 -0.00557 0.01926 66 Ru 0.00325 0.00063 0.00247 67 Ru 0.01150 0.01030 0.00012 68 O 0.00390 -0.03387 0.01700 69 O -0.00317 -0.01043 0.02238 70 O -0.01468 0.07476 0.03368 71 O 0.00484 0.01440 -0.01271 72 Ti -0.00727 0.02955 0.04788 73 Ti -0.00557 -0.01935 0.00259 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196960 0.003032 20.184454 ( 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 -0.005310 -0.042855 23.347729 ( 0.0000, 0.0000, 0.0000) 9 O 3.197036 0.006120 22.732753 ( 0.0000, 0.0000, 0.0000) 10 O 1.240508 1.570985 21.422497 ( 0.0000, 0.0000, 0.0000) 11 O 5.152394 1.570466 21.420416 ( 0.0000, 0.0000, 0.0000) 12 O -0.001687 -0.007221 25.927180 ( 0.0000, 0.0000, 0.0000) 13 O 4.456288 1.528571 24.680069 ( 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 3.196867 3.112512 20.187085 ( 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 -0.006448 3.073373 23.441250 ( 0.0000, 0.0000, 0.0000) 23 O 3.195959 3.092916 22.735032 ( 0.0000, 0.0000, 0.0000) 24 O 1.231408 4.681577 21.433039 ( 0.0000, 0.0000, 0.0000) 25 O 5.161225 4.682007 21.430245 ( 0.0000, 0.0000, 0.0000) 26 O 4.455255 4.616965 24.638211 ( 0.0000, 0.0000, 0.0000) 27 O 1.929105 4.613439 24.634640 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196750 6.213382 20.188300 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002972 6.345259 23.348641 ( 0.0000, 0.0000, 0.0000) 37 O 3.196841 6.203859 22.767424 ( 0.0000, 0.0000, 0.0000) 38 O 1.255691 7.779398 21.390625 ( 0.0000, 0.0000, 0.0000) 39 O 5.137892 7.778592 21.389636 ( 0.0000, 0.0000, 0.0000) 40 O -0.003916 6.165054 25.864242 ( 0.0000, 0.0000, 0.0000) 41 O 4.411624 7.770935 24.669574 ( 0.0000, 0.0000, 0.0000) 42 O 1.977484 7.772515 24.662986 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001148 0.015228 21.402718 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196809 1.549472 21.463547 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193661 -0.024221 24.906416 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004363 1.447515 24.538788 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001583 3.119898 21.438539 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196490 4.663979 21.472677 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193463 3.088780 24.837913 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001059 6.247811 21.349391 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196703 7.774759 21.473185 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192722 6.207708 24.838229 ( 0.0000, 0.0000, 0.0000) 68 O 3.182621 6.119442 26.531633 ( 0.0000, 0.0000, 0.0000) 69 O 3.195505 3.089088 26.545733 ( 0.0000, 0.0000, 0.0000) 70 O 3.197619 0.028572 26.598122 ( 0.0000, 0.0000, 0.0000) 71 O 1.932089 1.528432 24.677400 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002504 7.811504 24.957275 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003630 4.958625 24.476531 ( 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 19:16:02 -3.59 +inf -533.491473 3 1 iter: 2 19:17:02 -3.09 -2.90 -536.230828 3 1 iter: 3 19:18:02 -3.37 -1.83 -533.539965 3 1 iter: 4 19:19:02 -3.71 -2.70 -533.466747 3 1 iter: 5 19:20:01 -4.36 -3.74 -533.468223 3 1 iter: 6 19:21:01 -4.95 -3.76 -533.466520 2 1 iter: 7 19:22:01 -5.49 -3.87 -533.465743 2 1 iter: 8 19:23:00 -5.62 -4.04 -533.464271 2 1 iter: 9 19:24:00 -5.90 -4.24 -533.463837 2 1 iter: 10 19:25:00 -6.15 -4.34 -533.463126 2 1 iter: 11 19:25:59 -6.43 -4.20 -533.464897 2 1 iter: 12 19:26:59 -6.63 -4.12 -533.463405 2 1 iter: 13 19:28:00 -6.87 -4.34 -533.463342 2 1 iter: 14 19:28:59 -7.14 -4.38 -533.463751 2 1 iter: 15 19:29:59 -7.39 -4.71 -533.463850 2 1 iter: 16 19:30:59 -7.82 -4.81 -533.463779 2 1 Converged after 16 iterations. Dipole moment: (-54.805491, -46.999005, -0.324114) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.192245 Potential: -586.727486 External: +0.000000 XC: -393.314240 Entropy (-ST): -1.781524 Local: +24.276466 -------------------------- Free energy: -534.354541 Extrapolated: -533.463779 Dipole-layer corrected work functions: 5.686297, 6.669631 eV Fermi level: -6.17796 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30212 0.51723 0 337 -6.25065 0.44941 0 338 -6.14737 0.28273 0 339 -6.10137 0.21158 1 336 -6.26646 0.47190 1 337 -6.19935 0.36884 1 338 -6.18746 0.34915 1 339 -6.15253 0.29117 No gap Forces in eV/Ang: 0 O 0.00000 0.02283 -0.34680 1 O 0.00015 0.01854 0.53445 2 O -0.46272 -0.00133 -0.65564 3 O 0.46282 -0.00138 -0.65549 4 O 0.00021 0.01576 -0.00361 5 O -0.00011 -0.00773 0.21566 6 O -0.03734 0.00762 -0.02127 7 O 0.03721 0.00750 -0.02195 8 O 0.00140 -0.02626 -0.00294 9 O -0.00353 -0.01378 -0.00299 10 O 0.00830 -0.01169 0.02042 11 O -0.00260 -0.00504 0.02474 12 O -0.00391 0.00932 -0.00405 13 O -0.00347 0.00226 0.00318 14 O -0.00007 -0.00578 -0.34085 15 O 0.00021 -0.01032 0.50737 16 O -0.45683 0.00591 -0.66116 17 O 0.45688 0.00593 -0.66109 18 O 0.00034 0.00063 0.01391 19 O -0.00024 0.03432 0.42489 20 O -0.03934 -0.00300 -0.02526 21 O 0.03893 -0.00335 -0.02689 22 O 0.00163 0.01882 -0.03205 23 O 0.00154 0.02132 -0.00251 24 O 0.00530 -0.00560 0.00675 25 O -0.00698 -0.00579 0.01148 26 O 0.01733 0.00509 0.00701 27 O -0.01376 0.01982 0.01807 28 O 0.00013 -0.01985 -0.38652 29 O 0.00051 0.00010 0.51309 30 O -0.45451 -0.00405 -0.66397 31 O 0.45456 -0.00407 -0.66383 32 O 0.00111 0.01484 -0.00024 33 O 0.00108 -0.03680 -0.22739 34 O -0.04297 -0.00467 -0.01427 35 O 0.04281 -0.00417 -0.01607 36 O -0.00087 -0.03056 -0.01363 37 O -0.00368 0.00786 -0.00941 38 O 0.00235 0.00470 0.01364 39 O -0.00170 0.00991 0.01219 40 O 0.00166 0.02933 0.01788 41 O 0.00433 -0.01173 -0.00429 42 O 0.00400 -0.00198 0.03693 43 O -0.00006 -0.00099 1.41107 44 O -0.00003 0.00231 1.40297 45 O 0.00013 -0.00096 1.39995 46 Ru -0.00000 -0.00584 1.62453 47 Ru -0.00006 0.00040 -2.36966 48 Ru -0.00097 -0.04013 0.43518 49 Ru 0.00020 0.03736 -0.25575 50 Ru 0.00056 -0.00162 0.00144 51 Ru -0.00305 -0.00618 -0.00653 52 Ru 0.02516 -0.00271 0.01928 53 Ru 0.00281 -0.00777 0.02895 54 Ru 0.00011 0.00655 1.62597 55 Ru -0.00041 0.00731 -2.36481 56 Ru -0.00089 0.01045 0.46986 57 Ru -0.00018 -0.06018 -0.30735 58 Ru -0.00008 -0.00828 0.01330 59 Ru -0.00091 0.01223 0.00264 60 Ru 0.00271 -0.01792 -0.00932 61 Ru 0.00007 -0.00057 1.63766 62 Ru -0.00029 -0.01065 -2.37847 63 Ru -0.00157 0.00793 0.44954 64 Ru 0.00008 0.04555 -0.44431 65 Ru 0.00089 -0.01171 -0.00176 66 Ru 0.00186 -0.01051 0.01329 67 Ru 0.01402 0.01772 0.00139 68 O 0.00679 -0.03248 0.00748 69 O -0.00060 -0.01265 0.02014 70 O -0.01171 0.06450 0.03723 71 O 0.00275 0.00409 -0.00532 72 Ti -0.00408 0.02249 0.03356 73 Ti -0.00257 -0.01620 0.00184 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196995 0.004496 20.184175 ( 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 -0.004718 -0.045300 23.348495 ( 0.0000, 0.0000, 0.0000) 9 O 3.196852 0.006598 22.733671 ( 0.0000, 0.0000, 0.0000) 10 O 1.240527 1.570981 21.423422 ( 0.0000, 0.0000, 0.0000) 11 O 5.152462 1.570403 21.421613 ( 0.0000, 0.0000, 0.0000) 12 O -0.001973 -0.006875 25.927393 ( 0.0000, 0.0000, 0.0000) 13 O 4.456471 1.528674 24.679521 ( 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 3.196841 3.112442 20.188453 ( 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 -0.005831 3.071754 23.440771 ( 0.0000, 0.0000, 0.0000) 23 O 3.195737 3.093581 22.735674 ( 0.0000, 0.0000, 0.0000) 24 O 1.230871 4.682394 21.433117 ( 0.0000, 0.0000, 0.0000) 25 O 5.161590 4.682614 21.430490 ( 0.0000, 0.0000, 0.0000) 26 O 4.455087 4.616715 24.638264 ( 0.0000, 0.0000, 0.0000) 27 O 1.928897 4.613162 24.634707 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196773 6.213805 20.188165 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003533 6.347087 23.349649 ( 0.0000, 0.0000, 0.0000) 37 O 3.196629 6.204196 22.767681 ( 0.0000, 0.0000, 0.0000) 38 O 1.255907 7.779952 21.391101 ( 0.0000, 0.0000, 0.0000) 39 O 5.137634 7.779432 21.389998 ( 0.0000, 0.0000, 0.0000) 40 O -0.004038 6.164683 25.864897 ( 0.0000, 0.0000, 0.0000) 41 O 4.411065 7.771704 24.671357 ( 0.0000, 0.0000, 0.0000) 42 O 1.979122 7.773462 24.666220 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001080 0.014918 21.403006 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196790 1.549548 21.465039 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194129 -0.023309 24.909451 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004158 1.446872 24.538791 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001557 3.119904 21.438336 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196438 4.664999 21.473368 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193713 3.088383 24.837893 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001189 6.248698 21.350143 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196714 7.775488 21.473393 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192752 6.207750 24.841286 ( 0.0000, 0.0000, 0.0000) 68 O 3.183579 6.116596 26.534669 ( 0.0000, 0.0000, 0.0000) 69 O 3.195291 3.087946 26.546111 ( 0.0000, 0.0000, 0.0000) 70 O 3.196878 0.034419 26.600990 ( 0.0000, 0.0000, 0.0000) 71 O 1.932077 1.529020 24.677223 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002742 7.811943 24.958492 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003915 4.958376 24.476664 ( 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 19:33:09 -3.42 +inf -533.520400 3 1 iter: 2 19:34:09 -2.79 -2.73 -539.766062 3 1 iter: 3 19:35:09 -3.09 -1.67 -533.666860 3 1 iter: 4 19:36:09 -3.38 -2.46 -533.466400 3 1 iter: 5 19:37:09 -4.06 -3.19 -533.464833 3 1 iter: 6 19:38:09 -4.51 -3.46 -533.461994 3 1 iter: 7 19:39:09 -5.04 -3.66 -533.462174 2 1 iter: 8 19:40:08 -5.04 -3.69 -533.468966 3 1 iter: 9 19:41:08 -5.83 -3.53 -533.465705 2 1 iter: 10 19:42:08 -6.16 -3.91 -533.464405 2 1 iter: 11 19:43:08 -6.24 -4.21 -533.464778 2 1 iter: 12 19:44:08 -6.30 -4.04 -533.463710 2 1 iter: 13 19:45:08 -6.45 -3.94 -533.463862 2 1 iter: 14 19:46:08 -6.84 -4.36 -533.464065 2 1 iter: 15 19:47:08 -6.93 -4.37 -533.464450 2 1 iter: 16 19:48:08 -7.29 -4.52 -533.464012 2 1 iter: 17 19:49:08 -7.48 -4.71 -533.464390 2 1 Converged after 17 iterations. Dipole moment: (-54.808305, -47.411293, -0.324074) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +422.793166 Potential: -586.405944 External: +0.000000 XC: -393.239768 Entropy (-ST): -1.781452 Local: +24.278882 -------------------------- Free energy: -534.355116 Extrapolated: -533.464390 Dipole-layer corrected work functions: 5.685710, 6.668922 eV Fermi level: -6.17732 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30154 0.51730 0 337 -6.25029 0.44983 0 338 -6.14621 0.28190 0 339 -6.10115 0.21220 1 336 -6.26615 0.47236 1 337 -6.19894 0.36923 1 338 -6.18701 0.34948 1 339 -6.15194 0.29127 No gap Forces in eV/Ang: 0 O -0.00001 0.02256 -0.34681 1 O 0.00016 0.01890 0.53518 2 O -0.46213 -0.00125 -0.65537 3 O 0.46223 -0.00130 -0.65523 4 O -0.00013 0.00109 0.00293 5 O -0.00002 -0.00617 0.22004 6 O -0.03705 0.00936 -0.02181 7 O 0.03689 0.00920 -0.02270 8 O -0.00346 -0.00470 0.00018 9 O -0.00205 -0.01673 -0.00150 10 O 0.00410 -0.01043 0.01196 11 O 0.00001 -0.00212 0.01590 12 O -0.00305 0.01403 0.01155 13 O 0.00351 0.00101 0.00631 14 O -0.00005 -0.00562 -0.34087 15 O 0.00025 -0.01035 0.50721 16 O -0.45624 0.00582 -0.66088 17 O 0.45628 0.00585 -0.66082 18 O 0.00176 0.00650 -0.00219 19 O -0.00052 0.03342 0.42697 20 O -0.03986 -0.00402 -0.02391 21 O 0.03950 -0.00432 -0.02550 22 O -0.00636 0.04372 -0.02159 23 O 0.00361 0.02125 -0.01321 24 O 0.00962 -0.01362 0.00842 25 O -0.01097 -0.01172 0.01373 26 O 0.02119 0.00813 0.00935 27 O -0.01032 0.02675 0.02462 28 O 0.00011 -0.01914 -0.38608 29 O 0.00047 -0.00031 0.51371 30 O -0.45395 -0.00402 -0.66381 31 O 0.45399 -0.00404 -0.66367 32 O 0.00138 0.01516 0.00415 33 O 0.00071 -0.03319 -0.21786 34 O -0.04310 -0.00401 -0.01372 35 O 0.04295 -0.00354 -0.01545 36 O 0.00233 -0.05120 -0.01003 37 O -0.00310 0.01558 0.00186 38 O 0.00718 0.00284 0.01024 39 O -0.00638 0.00600 0.01119 40 O 0.00152 0.02199 0.00915 41 O 0.00807 -0.01931 0.00075 42 O -0.01914 -0.01462 0.02634 43 O -0.00002 -0.00068 1.41298 44 O 0.00000 0.00216 1.40449 45 O 0.00013 -0.00150 1.40151 46 Ru -0.00001 -0.00587 1.62423 47 Ru -0.00014 0.00028 -2.36632 48 Ru -0.00094 -0.03746 0.43677 49 Ru 0.00029 0.03683 -0.25427 50 Ru 0.00013 0.00651 0.00549 51 Ru -0.00293 -0.00442 -0.01738 52 Ru 0.01949 -0.01292 0.01498 53 Ru 0.00386 -0.00290 0.01061 54 Ru 0.00010 0.00657 1.62535 55 Ru -0.00041 0.00779 -2.36115 56 Ru -0.00097 0.00959 0.48210 57 Ru -0.00008 -0.05867 -0.30485 58 Ru 0.00025 -0.00652 0.01546 59 Ru -0.00217 0.00561 0.00048 60 Ru -0.00528 -0.00342 0.00664 61 Ru 0.00007 -0.00045 1.63721 62 Ru -0.00031 -0.01103 -2.37602 63 Ru -0.00148 0.00890 0.45157 64 Ru 0.00014 0.04437 -0.44258 65 Ru 0.00172 -0.01595 -0.01141 66 Ru 0.00029 -0.00930 0.01979 67 Ru 0.01348 0.02294 -0.01298 68 O 0.00883 -0.03650 -0.01084 69 O 0.00203 -0.01335 0.00476 70 O -0.00830 0.01981 0.02127 71 O 0.00299 -0.00580 -0.00295 72 Ti 0.00445 0.00441 0.01647 73 Ti 0.00140 0.00903 -0.00405 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197005 0.004990 20.183981 ( 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 -0.004648 -0.045862 23.348844 ( 0.0000, 0.0000, 0.0000) 9 O 3.196764 0.005785 22.733545 ( 0.0000, 0.0000, 0.0000) 10 O 1.240697 1.570575 21.424258 ( 0.0000, 0.0000, 0.0000) 11 O 5.152364 1.570193 21.422579 ( 0.0000, 0.0000, 0.0000) 12 O -0.002100 -0.005993 25.928062 ( 0.0000, 0.0000, 0.0000) 13 O 4.456354 1.528599 24.679700 ( 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 3.196850 3.112369 20.188959 ( 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 -0.005825 3.072110 23.440041 ( 0.0000, 0.0000, 0.0000) 23 O 3.195789 3.094342 22.735475 ( 0.0000, 0.0000, 0.0000) 24 O 1.230998 4.682169 21.433378 ( 0.0000, 0.0000, 0.0000) 25 O 5.161420 4.682392 21.430925 ( 0.0000, 0.0000, 0.0000) 26 O 4.455540 4.616752 24.638170 ( 0.0000, 0.0000, 0.0000) 27 O 1.928644 4.613625 24.635020 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196809 6.214172 20.188019 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003488 6.346418 23.348795 ( 0.0000, 0.0000, 0.0000) 37 O 3.196522 6.204706 22.767421 ( 0.0000, 0.0000, 0.0000) 38 O 1.255835 7.780027 21.391345 ( 0.0000, 0.0000, 0.0000) 39 O 5.137741 7.779667 21.390220 ( 0.0000, 0.0000, 0.0000) 40 O -0.003984 6.165853 25.864562 ( 0.0000, 0.0000, 0.0000) 41 O 4.411132 7.771268 24.671398 ( 0.0000, 0.0000, 0.0000) 42 O 1.979185 7.773286 24.667247 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001069 0.014773 21.403369 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196699 1.549313 21.465089 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194692 -0.023581 24.910354 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004050 1.446996 24.539624 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001557 3.119500 21.438879 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196403 4.665336 21.473534 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193724 3.087973 24.837946 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001161 6.248327 21.349986 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196752 7.775308 21.473547 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193069 6.207949 24.841451 ( 0.0000, 0.0000, 0.0000) 68 O 3.183862 6.115293 26.534786 ( 0.0000, 0.0000, 0.0000) 69 O 3.195309 3.087113 26.546328 ( 0.0000, 0.0000, 0.0000) 70 O 3.196529 0.035599 26.601943 ( 0.0000, 0.0000, 0.0000) 71 O 1.932280 1.529024 24.677011 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002764 7.812844 24.959262 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003929 4.958340 24.476177 ( 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 19:51:18 -4.13 +inf -533.486725 3 1 iter: 2 19:52:18 -2.79 -2.75 -538.519771 3 1 iter: 3 19:53:18 -2.98 -1.78 -533.535610 3 1 iter: 4 19:54:18 -3.68 -2.97 -533.488501 3 1 iter: 5 19:55:18 -4.19 -3.14 -533.475995 3 1 iter: 6 19:56:18 -4.49 -3.56 -533.465713 3 1 iter: 7 19:57:18 -5.15 -3.92 -533.466348 2 1 iter: 8 19:58:18 -5.53 -4.17 -533.465560 2 1 iter: 9 19:59:18 -5.91 -4.22 -533.465044 2 1 iter: 10 20:00:18 -6.29 -4.40 -533.465398 2 1 iter: 11 20:01:18 -6.44 -4.25 -533.465364 2 1 iter: 12 20:02:18 -6.75 -4.39 -533.464741 2 1 iter: 13 20:03:18 -7.03 -4.57 -533.464983 2 1 iter: 14 20:04:18 -7.08 -4.53 -533.464583 2 1 iter: 15 20:05:18 -7.27 -4.67 -533.464721 2 1 iter: 16 20:06:18 -7.59 -4.99 -533.464553 2 1 Converged after 16 iterations. Dipole moment: (-54.815666, -47.462564, -0.323613) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +422.726991 Potential: -586.354355 External: +0.000000 XC: -393.224839 Entropy (-ST): -1.781920 Local: +24.278610 -------------------------- Free energy: -534.355513 Extrapolated: -533.464553 Dipole-layer corrected work functions: 5.686196, 6.668012 eV Fermi level: -6.17710 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30136 0.51734 0 337 -6.24971 0.44929 0 338 -6.14589 0.28172 0 339 -6.10070 0.21184 1 336 -6.26549 0.47175 1 337 -6.19876 0.36928 1 338 -6.18648 0.34895 1 339 -6.15174 0.29128 No gap Forces in eV/Ang: 0 O -0.00000 0.02227 -0.34755 1 O 0.00018 0.01907 0.53455 2 O -0.46302 -0.00127 -0.65513 3 O 0.46313 -0.00132 -0.65499 4 O 0.00003 -0.00383 0.00350 5 O -0.00014 -0.00541 0.22276 6 O -0.03755 0.00979 -0.02242 7 O 0.03741 0.00966 -0.02328 8 O -0.00459 -0.00009 0.00565 9 O -0.00073 -0.01131 -0.00101 10 O -0.00077 -0.00563 0.00567 11 O 0.00250 -0.00097 0.00827 12 O -0.00264 0.00766 0.01288 13 O 0.00720 -0.00115 0.00532 14 O -0.00004 -0.00620 -0.34189 15 O 0.00023 -0.01031 0.50722 16 O -0.45711 0.00582 -0.66059 17 O 0.45714 0.00580 -0.66053 18 O 0.00197 0.00600 -0.00954 19 O -0.00050 0.03119 0.43108 20 O -0.04059 -0.00396 -0.02362 21 O 0.04023 -0.00418 -0.02513 22 O -0.00469 0.03497 -0.00891 23 O 0.00193 0.01754 -0.01131 24 O 0.00775 -0.01307 0.00266 25 O -0.00747 -0.01062 0.00703 26 O 0.01575 0.00220 0.01295 27 O -0.00393 0.01414 0.02624 28 O 0.00012 -0.01898 -0.38615 29 O 0.00045 -0.00024 0.51322 30 O -0.45481 -0.00403 -0.66352 31 O 0.45487 -0.00400 -0.66339 32 O 0.00126 0.00894 0.00363 33 O 0.00068 -0.03534 -0.22027 34 O -0.04355 -0.00387 -0.01438 35 O 0.04337 -0.00345 -0.01612 36 O 0.00247 -0.04306 -0.00266 37 O -0.00211 0.01107 0.00347 38 O 0.00633 0.00029 0.00684 39 O -0.00581 0.00194 0.00901 40 O 0.00040 0.01559 0.00837 41 O 0.00972 -0.00889 0.00437 42 O -0.01465 -0.00991 0.02140 43 O 0.00001 -0.00050 1.41082 44 O -0.00001 0.00192 1.40219 45 O 0.00015 -0.00166 1.39924 46 Ru -0.00000 -0.00575 1.62545 47 Ru -0.00016 0.00012 -2.36908 48 Ru -0.00089 -0.03632 0.43528 49 Ru 0.00024 0.03737 -0.25549 50 Ru 0.00003 0.00556 0.00291 51 Ru -0.00130 0.00056 -0.01114 52 Ru 0.00544 -0.00605 0.00781 53 Ru 0.00492 0.00529 -0.00967 54 Ru 0.00009 0.00640 1.62651 55 Ru -0.00038 0.00790 -2.36380 56 Ru -0.00086 0.00928 0.48259 57 Ru -0.00007 -0.05866 -0.30624 58 Ru 0.00119 -0.00032 0.00340 59 Ru -0.00199 0.00658 -0.00496 60 Ru -0.00775 0.00971 -0.00190 61 Ru 0.00007 -0.00037 1.63822 62 Ru -0.00035 -0.01111 -2.37905 63 Ru -0.00142 0.00938 0.44965 64 Ru 0.00006 0.04486 -0.44433 65 Ru 0.00063 -0.01026 -0.01287 66 Ru -0.00101 -0.00141 0.01235 67 Ru 0.00669 0.01040 -0.01306 68 O 0.01046 -0.03814 -0.00821 69 O 0.00182 -0.01229 0.00268 70 O -0.00852 0.01278 0.02003 71 O 0.00305 -0.00752 -0.00111 72 Ti 0.00699 -0.00259 -0.00222 73 Ti 0.00320 0.01541 0.01247 Writing to Ti-AC3-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.860 3.859 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 465.628 465.628 1.0% | Hamiltonian: 18.895 0.005 0.0% | Atomic: 2.354 0.029 0.0% | XC Correction: 2.324 2.324 0.0% | Calculate atomic Hamiltonians: 0.299 0.299 0.0% | Communicate: 7.930 7.930 0.0% | Hartree integrate/restrict: 0.188 0.188 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.956 1.791 0.0% | Communicate bwd 0: 0.557 0.557 0.0% | Communicate bwd 1: 0.653 0.653 0.0% | Communicate fwd 0: 0.508 0.508 0.0% | Communicate fwd 1: 0.698 0.698 0.0% | fft: 0.343 0.343 0.0% | fft2: 0.405 0.405 0.0% | XC 3D grid: 3.146 3.146 0.0% | vbar: 0.018 0.018 0.0% | LCAO initialization: 50.142 4.486 0.0% | LCAO eigensolver: 22.421 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.735 6.735 0.0% | Orbital Layouts: 15.590 15.590 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.074 0.074 0.0% | LCAO to grid: 19.285 19.285 0.0% | Set positions (LCAO WFS): 3.951 3.284 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: 0.342 0.342 0.0% | mktci: 0.319 0.319 0.0% | Redistribute: 0.046 0.046 0.0% | SCF-cycle: 43157.079 1.805 0.0% | Davidson: 42455.980 7637.417 16.9% |------| Apply hamiltonian: 1153.617 1153.617 2.6% || Subspace diag: 6127.039 0.482 0.0% | calc_h_matrix: 2417.135 1609.332 3.6% || Apply hamiltonian: 807.804 807.804 1.8% || diagonalize: 486.797 486.797 1.1% | rotate_psi: 3222.625 3222.625 7.1% |--| calc. matrices: 17521.445 12453.286 27.6% |----------| Apply hamiltonian: 5068.159 5068.159 11.2% |---| diagonalize: 3701.760 3701.760 8.2% |--| rotate_psi: 6314.703 6314.703 14.0% |-----| Density: 90.133 0.024 0.0% | Atomic density matrices: 11.459 11.459 0.0% | Mix: 3.691 3.691 0.0% | Multipole moments: 0.871 0.871 0.0% | Pseudo density: 74.087 74.070 0.2% | Symmetrize density: 0.017 0.017 0.0% | Hamiltonian: 432.262 0.102 0.0% | Atomic: 54.315 0.714 0.0% | XC Correction: 53.601 53.601 0.1% | Calculate atomic Hamiltonians: 6.587 6.587 0.0% | Communicate: 182.276 182.276 0.4% | Hartree integrate/restrict: 4.266 4.266 0.0% | Poisson: 113.733 41.209 0.1% | Communicate bwd 0: 12.826 12.826 0.0% | Communicate bwd 1: 14.854 14.854 0.0% | Communicate fwd 0: 11.888 11.888 0.0% | Communicate fwd 1: 15.622 15.622 0.0% | fft: 8.059 8.059 0.0% | fft2: 9.276 9.276 0.0% | XC 3D grid: 70.575 70.575 0.2% | vbar: 0.408 0.408 0.0% | Orthonormalize: 176.899 0.041 0.0% | calc_s_matrix: 30.253 30.253 0.1% | inverse-cholesky: 81.220 81.220 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 65.380 65.380 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1433.502 1433.502 3.2% || ------------------------------------------------------------------- Total: 45129.154 100.0% Memory usage: 504.52 MiB Date: Tue Aug 22 20:06:34 2023