___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node251.cluster Date: Tue Aug 22 07:19:12 2023 Arch: x86_64 Pid: 152025 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: -2960198.189405 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: 81.84 MiB Calculator: 228.12 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 4.00 MiB Mixer: 0.59 MiB Hamiltonian: 1.28 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.69 MiB Arrays psit_nG: 144.84 MiB Eigensolver: 74.78 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: 412 Bands to converge: occupied states only Number of valence electrons: 680 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set O Ti O O O Ru Ru O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197615 -0.008556 20.171923 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.007123 0.077586 23.309234 ( 0.0000, 0.0000, 0.0000) 9 O 3.200453 0.008956 22.713861 ( 0.0000, 0.0000, 0.0000) 10 O 1.252834 1.553230 21.375845 ( 0.0000, 0.0000, 0.0000) 11 O 5.142778 1.553090 21.372739 ( 0.0000, 0.0000, 0.0000) 12 O -0.001064 0.019067 25.794257 ( 0.0000, 0.0000, 0.0000) 13 O 4.417305 1.551444 24.663380 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198867 3.113625 20.172343 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007830 3.026340 23.309310 ( 0.0000, 0.0000, 0.0000) 23 O 3.200870 3.093301 22.710369 ( 0.0000, 0.0000, 0.0000) 24 O 1.240911 4.671861 21.426203 ( 0.0000, 0.0000, 0.0000) 25 O 5.155048 4.672993 21.424672 ( 0.0000, 0.0000, 0.0000) 26 O 0.000161 3.082310 25.795151 ( 0.0000, 0.0000, 0.0000) 27 O 4.419931 4.647379 24.603701 ( 0.0000, 0.0000, 0.0000) 28 O 1.967500 4.647641 24.597955 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197363 6.216258 20.183235 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002929 6.216101 23.418527 ( 0.0000, 0.0000, 0.0000) 38 O 3.198091 6.215468 22.723404 ( 0.0000, 0.0000, 0.0000) 39 O 1.241551 7.760352 21.426522 ( 0.0000, 0.0000, 0.0000) 40 O 5.154773 7.759607 21.425025 ( 0.0000, 0.0000, 0.0000) 41 O -0.002243 6.214141 25.957961 ( 0.0000, 0.0000, 0.0000) 42 O 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 43 O 1.969562 7.780127 24.604935 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 69 O 3.192491 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 Ru -0.002060 4.718394 24.866552 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:21:16 +0.43 +inf -651.220577 2 1 iter: 2 07:22:18 +1.85 -1.04 -2014.825352 37 1 iter: 3 07:23:20 +0.09 -0.61 -601.198201 28 1 iter: 4 07:24:22 +1.11 -1.09 -648.606380 35 1 iter: 5 07:25:23 +1.16 -1.08 -659.427148 38 1 iter: 6 07:26:25 +0.46 -1.14 -561.232610 37 1 iter: 7 07:27:26 -0.32 -1.30 -542.840723 30 1 iter: 8 07:28:28 -0.86 -1.39 -538.193397 3 1 iter: 9 07:29:30 -0.51 -1.41 -552.812521 4 1 iter: 10 07:30:32 -0.85 -1.36 -532.206206 4 1 iter: 11 07:31:33 -1.15 -1.52 -530.734421 4 1 iter: 12 07:32:34 -1.54 -1.57 -530.911728 5 1 iter: 13 07:33:35 -1.86 -1.57 -532.478050 3 1 iter: 14 07:34:36 -2.00 -1.56 -532.040629 4 1 iter: 15 07:35:38 -1.88 -1.59 -533.399116 36 1 iter: 16 07:36:40 -1.84 -1.65 -532.386334 3 1 iter: 17 07:37:42 -2.04 -1.76 -531.434214 4 1 iter: 18 07:38:44 -2.29 -1.90 -530.232766 4 1 iter: 19 07:39:46 -2.26 -2.11 -530.752957 3 1 iter: 20 07:40:48 -2.60 -2.04 -529.866648 4 1 iter: 21 07:41:50 -2.85 -2.34 -529.728787 3 1 iter: 22 07:42:52 -2.85 -2.53 -529.807043 2 1 iter: 23 07:43:53 -3.18 -2.41 -529.882059 3 1 iter: 24 07:44:55 -3.44 -2.38 -529.746743 3 1 iter: 25 07:45:57 -3.72 -2.51 -529.678021 3 1 iter: 26 07:46:58 -3.84 -2.79 -529.682656 3 1 iter: 27 07:48:00 -3.83 -2.82 -529.686138 3 1 iter: 28 07:49:01 -4.18 -2.83 -529.676737 3 1 iter: 29 07:50:02 -4.11 -2.99 -529.677074 3 1 iter: 30 07:51:03 -4.31 -3.11 -529.676591 2 1 iter: 31 07:52:06 -4.95 -3.14 -529.674491 2 1 iter: 32 07:53:08 -5.12 -3.27 -529.674189 3 1 iter: 33 07:54:09 -5.09 -3.42 -529.673440 3 1 iter: 34 07:55:12 -5.21 -3.51 -529.673730 3 1 iter: 35 07:56:14 -5.53 -3.64 -529.673878 2 1 iter: 36 07:57:15 -5.82 -3.69 -529.673250 3 1 iter: 37 07:58:16 -5.86 -3.67 -529.674569 2 1 iter: 38 07:59:19 -5.90 -3.47 -529.674100 3 1 iter: 39 08:00:21 -6.51 -3.77 -529.673764 2 1 iter: 40 08:01:23 -6.65 -3.85 -529.673758 2 1 iter: 41 08:02:24 -6.35 -3.91 -529.673739 2 1 iter: 42 08:03:26 -6.21 -4.09 -529.673479 2 1 iter: 43 08:04:27 -6.31 -4.16 -529.673810 2 1 iter: 44 08:05:29 -6.81 -3.83 -529.673665 2 1 iter: 45 08:06:31 -6.85 -4.37 -529.673533 2 1 iter: 46 08:07:32 -7.08 -4.32 -529.673656 2 1 iter: 47 08:08:34 -7.19 -4.39 -529.673661 2 1 iter: 48 08:09:35 -7.55 -4.51 -529.673663 2 1 Converged after 48 iterations. Dipole moment: (-58.385542, -54.676162, -0.223801) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.424160 Potential: -566.574033 External: +0.000000 XC: -387.257266 Entropy (-ST): -1.811149 Local: +23.639051 -------------------------- Free energy: -530.579237 Extrapolated: -529.673663 Dipole-layer corrected work functions: 5.684637, 6.363630 eV Fermi level: -6.02413 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.14151 0.50922 0 339 -6.09187 0.44210 0 340 -6.05967 0.39194 0 341 -5.96283 0.23425 1 338 -6.11360 0.47324 1 339 -6.05765 0.38867 1 340 -6.02926 0.34187 1 341 -5.98654 0.27141 Gap: 0.042 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.00867 -0.34802 1 O 0.00011 0.01795 0.45548 2 O -0.45746 0.00068 -0.66053 3 O 0.45709 0.00068 -0.66059 4 O 0.00028 -0.18236 0.03315 5 O 0.00524 -0.04744 0.21530 6 O -0.02630 0.00317 -0.01652 7 O 0.02713 0.00398 -0.01374 8 O -0.01321 0.01211 0.22972 9 O -0.00232 -0.01873 -0.09292 10 O 0.02910 -0.01623 0.01289 11 O -0.02843 -0.01710 0.00930 12 O -0.00016 -0.45507 0.21648 13 O 0.02098 -0.01071 -0.02331 14 O 0.00026 0.02162 -0.31478 15 O -0.00060 -0.01515 0.46930 16 O -0.45680 -0.00322 -0.66079 17 O 0.45665 -0.00319 -0.66083 18 O -0.00414 0.18509 0.01178 19 O 0.00552 0.02860 0.20589 20 O -0.03220 0.00032 -0.03439 21 O 0.03244 -0.00066 -0.03307 22 O 0.00055 0.68676 0.88257 23 O -0.00360 0.03773 -0.07896 24 O -0.02944 -0.10061 0.00885 25 O 0.02970 -0.10207 0.00392 26 O -0.00733 0.39264 -0.65331 27 O 0.14490 0.37682 1.34973 28 O -0.13439 0.37615 1.35716 29 O 0.00037 -0.01046 -0.37416 30 O 0.00041 -0.00141 0.50790 31 O -0.45469 0.00267 -0.66370 32 O 0.45475 0.00266 -0.66377 33 O -0.00020 -0.00321 -0.03837 34 O 0.00484 0.01495 0.56787 35 O -0.03644 -0.00652 -0.03900 36 O 0.03626 -0.00639 -0.03895 37 O 0.00139 -0.32179 0.24139 38 O -0.00293 0.04036 0.37186 39 O 0.06741 0.12752 0.02463 40 O -0.07220 0.12961 0.02154 41 O 0.00531 0.44002 1.15442 42 O 0.07064 0.04428 0.69172 43 O -0.06539 0.04133 0.70276 44 O -0.00011 0.00064 1.41855 45 O -0.00005 -0.00222 1.41936 46 O -0.00016 0.00216 1.41442 47 Ru 0.00015 -0.00322 1.63613 48 Ru 0.00077 -0.00522 -2.36405 49 Ru -0.00064 -0.06052 0.30306 50 Ru -0.00298 -0.02263 -0.39889 51 Ru -0.00266 0.01541 -0.15371 52 Ru 0.00213 0.02370 0.10623 53 Ru -0.00016 -0.39644 -0.24175 54 Ru -0.00203 -0.76717 0.09554 55 Ru 0.00024 0.00292 1.62544 56 Ru 0.00032 0.01758 -2.38204 57 Ru 0.00219 0.04001 0.29429 58 Ru -0.00208 0.06800 -0.31554 59 Ru -0.00549 0.12042 -0.08666 60 Ru -0.00086 -0.26810 0.42718 61 Ru 0.00392 -0.08586 -0.61167 62 Ru 0.00017 0.00054 1.65607 63 Ru -0.00002 -0.01230 -2.37848 64 Ru -0.00150 0.00662 0.41307 65 Ru -0.00166 -0.04843 -0.30867 66 Ru -0.00299 -0.17148 -0.01892 67 Ru -0.00284 0.23259 0.42507 68 Ru 0.01529 0.07255 -4.21582 69 O 0.00287 0.10376 0.53634 70 O -0.00539 0.00358 0.30683 71 O -0.03970 -0.00961 -0.00748 72 Ti -0.00090 1.16908 0.05939 73 Ru -0.02902 -1.71527 -3.01861 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197618 -0.010286 20.172238 ( 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 -0.007248 0.077701 23.311413 ( 0.0000, 0.0000, 0.0000) 9 O 3.200431 0.008778 22.712980 ( 0.0000, 0.0000, 0.0000) 10 O 1.253110 1.553076 21.375967 ( 0.0000, 0.0000, 0.0000) 11 O 5.142508 1.552928 21.372827 ( 0.0000, 0.0000, 0.0000) 12 O -0.001065 0.014750 25.796311 ( 0.0000, 0.0000, 0.0000) 13 O 4.417504 1.551343 24.663159 ( 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 3.198827 3.115381 20.172455 ( 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 -0.007825 3.032855 23.317683 ( 0.0000, 0.0000, 0.0000) 23 O 3.200836 3.093659 22.709620 ( 0.0000, 0.0000, 0.0000) 24 O 1.240632 4.670906 21.426287 ( 0.0000, 0.0000, 0.0000) 25 O 5.155330 4.672024 21.424710 ( 0.0000, 0.0000, 0.0000) 26 O 0.000092 3.086035 25.788953 ( 0.0000, 0.0000, 0.0000) 27 O 4.421306 4.650954 24.616505 ( 0.0000, 0.0000, 0.0000) 28 O 1.966225 4.651209 24.610830 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197361 6.216227 20.182871 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002916 6.213049 23.420817 ( 0.0000, 0.0000, 0.0000) 38 O 3.198063 6.215851 22.726931 ( 0.0000, 0.0000, 0.0000) 39 O 1.242190 7.761562 21.426755 ( 0.0000, 0.0000, 0.0000) 40 O 5.154089 7.760837 21.425229 ( 0.0000, 0.0000, 0.0000) 41 O -0.002192 6.218315 25.968912 ( 0.0000, 0.0000, 0.0000) 42 O 4.417924 7.779699 24.616621 ( 0.0000, 0.0000, 0.0000) 43 O 1.968941 7.780519 24.611602 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000008 0.004719 21.415191 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198390 1.551605 21.446313 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193754 -0.010131 24.857835 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004501 1.543027 24.636934 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000249 3.102872 21.415771 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198612 4.655362 21.459942 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194019 3.107444 24.848600 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000524 6.214839 21.450866 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198698 7.776562 21.461626 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193555 6.214488 24.766708 ( 0.0000, 0.0000, 0.0000) 69 O 3.192518 3.119056 26.551934 ( 0.0000, 0.0000, 0.0000) 70 O 3.194050 -0.007286 26.555375 ( 0.0000, 0.0000, 0.0000) 71 O 1.970371 1.548969 24.644345 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002950 7.716730 24.867501 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.002335 4.702122 24.837915 ( 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 08:12:02 -1.80 +inf -530.201909 4 1 iter: 2 08:13:03 -2.49 -2.55 -530.359659 4 1 iter: 3 08:14:05 -3.05 -2.34 -530.173295 4 1 iter: 4 08:15:08 -3.16 -2.58 -530.813473 3 1 iter: 5 08:16:09 -3.46 -2.15 -530.081854 3 1 iter: 6 08:17:11 -3.99 -2.91 -530.066090 3 1 iter: 7 08:18:12 -4.04 -3.07 -530.060406 3 1 iter: 8 08:19:14 -4.49 -3.25 -530.059041 3 1 iter: 9 08:20:16 -4.71 -3.36 -530.064166 3 1 iter: 10 08:21:17 -4.82 -3.18 -530.060488 3 1 iter: 11 08:22:19 -4.85 -3.19 -530.063298 3 1 iter: 12 08:23:20 -4.76 -3.12 -530.057065 2 1 iter: 13 08:24:22 -4.93 -3.81 -530.056303 2 1 iter: 14 08:25:23 -5.31 -3.84 -530.056774 2 1 iter: 15 08:26:25 -5.72 -3.92 -530.057294 3 1 iter: 16 08:27:26 -6.09 -3.90 -530.056688 3 1 iter: 17 08:28:27 -6.22 -3.74 -530.056611 2 1 iter: 18 08:29:30 -6.60 -3.85 -530.056793 2 1 iter: 19 08:30:31 -6.48 -4.12 -530.056678 2 1 iter: 20 08:31:33 -6.47 -4.08 -530.056744 2 1 iter: 21 08:32:34 -6.47 -4.29 -530.056914 2 1 iter: 22 08:33:36 -6.58 -4.37 -530.056557 2 1 iter: 23 08:34:36 -6.40 -4.12 -530.056752 2 1 iter: 24 08:35:37 -6.75 -3.91 -530.056778 2 1 iter: 25 08:36:39 -7.07 -4.64 -530.056657 2 1 iter: 26 08:37:40 -7.48 -4.68 -530.056676 2 1 Converged after 26 iterations. Dipole moment: (-58.350828, -53.966948, -0.255287) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +399.826993 Potential: -565.453877 External: +0.000000 XC: -387.231145 Entropy (-ST): -1.779513 Local: +23.691109 -------------------------- Free energy: -530.946433 Extrapolated: -530.056676 Dipole-layer corrected work functions: 5.684728, 6.459246 eV Fermi level: -6.07199 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.19724 0.51849 0 339 -6.13917 0.44128 0 340 -6.09524 0.37192 0 341 -6.01050 0.23397 1 338 -6.16026 0.47159 1 339 -6.09968 0.37919 1 340 -6.07604 0.34008 1 341 -6.03472 0.27193 Gap: 0.041 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.00680 -0.34982 1 O 0.00011 0.01696 0.46406 2 O -0.45852 0.00091 -0.65963 3 O 0.45815 0.00093 -0.65967 4 O 0.00030 -0.14234 0.06791 5 O 0.00527 -0.04512 0.21547 6 O -0.02680 0.00265 -0.01362 7 O 0.02759 0.00343 -0.01092 8 O -0.01674 -0.00124 0.13276 9 O -0.00239 -0.01192 -0.04488 10 O 0.01388 0.00479 0.02665 11 O -0.01392 0.00458 0.02372 12 O 0.00129 -0.36179 0.29639 13 O 0.04785 -0.05032 -0.02842 14 O 0.00027 0.01954 -0.31474 15 O -0.00058 -0.01400 0.47897 16 O -0.45878 -0.00344 -0.66010 17 O 0.45865 -0.00343 -0.66014 18 O -0.00504 0.14594 0.04387 19 O 0.00543 0.03703 0.20892 20 O -0.03078 0.00199 -0.03728 21 O 0.03100 0.00105 -0.03601 22 O -0.01331 0.68822 0.87306 23 O -0.00397 0.04977 -0.00280 24 O -0.02039 -0.09495 0.03101 25 O 0.01988 -0.09569 0.02577 26 O -0.00787 0.21183 -0.76954 27 O 0.12863 0.36520 1.20667 28 O -0.12108 0.37206 1.19934 29 O 0.00035 -0.01174 -0.37300 30 O 0.00040 -0.00085 0.50961 31 O -0.45604 0.00267 -0.66285 32 O 0.45610 0.00266 -0.66293 33 O -0.00027 -0.00126 0.00019 34 O 0.00480 -0.00105 0.55941 35 O -0.03416 -0.00818 -0.04308 36 O 0.03399 -0.00808 -0.04303 37 O -0.00121 -0.35231 0.06448 38 O -0.00266 0.03561 0.35403 39 O 0.04735 0.09634 0.03410 40 O -0.05205 0.09750 0.03070 41 O -0.00707 0.14487 0.49942 42 O -0.00057 0.00836 0.58375 43 O 0.00413 0.01038 0.56963 44 O -0.00011 0.00058 1.41306 45 O -0.00004 -0.00206 1.41379 46 O -0.00016 0.00233 1.40972 47 Ru 0.00015 -0.00331 1.64172 48 Ru 0.00076 -0.00539 -2.36920 49 Ru -0.00062 -0.06922 0.30652 50 Ru -0.00290 -0.02318 -0.39761 51 Ru -0.00231 0.00763 -0.14655 52 Ru 0.00112 0.00136 0.02396 53 Ru -0.00170 -0.16570 0.13596 54 Ru -0.00294 -0.63290 0.14298 55 Ru 0.00024 0.00318 1.63046 56 Ru 0.00030 0.01591 -2.38485 57 Ru 0.00206 0.04935 0.29565 58 Ru -0.00200 0.07324 -0.31117 59 Ru -0.00410 0.07013 -0.10852 60 Ru -0.00126 -0.19972 0.23585 61 Ru 0.00042 -0.18014 -0.07210 62 Ru 0.00016 -0.00006 1.66179 63 Ru -0.00002 -0.01143 -2.38137 64 Ru -0.00147 0.00641 0.43875 65 Ru -0.00163 -0.05133 -0.30746 66 Ru -0.00250 -0.07955 0.00096 67 Ru -0.00298 0.18414 0.23571 68 Ru 0.01906 0.05387 -3.91800 69 O -0.00277 0.07112 0.08091 70 O -0.01107 0.00376 0.03202 71 O -0.06226 -0.04956 -0.01371 72 Ti -0.00211 0.66989 0.34502 73 Ru -0.02501 -0.96397 -2.39471 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197621 -0.011716 20.172962 ( 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 -0.007423 0.077677 23.312701 ( 0.0000, 0.0000, 0.0000) 9 O 3.200407 0.008661 22.712556 ( 0.0000, 0.0000, 0.0000) 10 O 1.253241 1.553141 21.376252 ( 0.0000, 0.0000, 0.0000) 11 O 5.142376 1.552992 21.373082 ( 0.0000, 0.0000, 0.0000) 12 O -0.001051 0.011108 25.799416 ( 0.0000, 0.0000, 0.0000) 13 O 4.418016 1.550796 24.662863 ( 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 3.116849 20.172930 ( 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 -0.007972 3.039922 23.326639 ( 0.0000, 0.0000, 0.0000) 23 O 3.200795 3.094180 22.709651 ( 0.0000, 0.0000, 0.0000) 24 O 1.240429 4.669936 21.426623 ( 0.0000, 0.0000, 0.0000) 25 O 5.155526 4.671047 21.424991 ( 0.0000, 0.0000, 0.0000) 26 O 0.000010 3.088070 25.780962 ( 0.0000, 0.0000, 0.0000) 27 O 4.422614 4.654694 24.628783 ( 0.0000, 0.0000, 0.0000) 28 O 1.964992 4.655026 24.623021 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197358 6.216216 20.182903 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002930 6.209408 23.421342 ( 0.0000, 0.0000, 0.0000) 38 O 3.198036 6.216213 22.730552 ( 0.0000, 0.0000, 0.0000) 39 O 1.242661 7.762527 21.427113 ( 0.0000, 0.0000, 0.0000) 40 O 5.153570 7.761813 21.425552 ( 0.0000, 0.0000, 0.0000) 41 O -0.002275 6.219574 25.973533 ( 0.0000, 0.0000, 0.0000) 42 O 4.417863 7.779757 24.622531 ( 0.0000, 0.0000, 0.0000) 43 O 1.969038 7.780602 24.617348 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000032 0.004791 21.413692 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198400 1.551601 21.446496 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193735 -0.011654 24.859523 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004532 1.536633 24.638439 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000290 3.103554 21.414640 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198598 4.653365 21.462215 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194020 3.105521 24.848277 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000499 6.214094 21.450891 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198668 7.778415 21.463899 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193754 6.215027 24.726712 ( 0.0000, 0.0000, 0.0000) 69 O 3.192486 3.119761 26.552412 ( 0.0000, 0.0000, 0.0000) 70 O 3.193932 -0.007247 26.555491 ( 0.0000, 0.0000, 0.0000) 71 O 1.969714 1.548429 24.644199 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002973 7.723221 24.871265 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.002589 4.692807 24.813812 ( 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 08:40:06 -1.91 +inf -532.908129 3 1 iter: 2 08:41:08 -0.84 -1.92 -732.553369 37 1 iter: 3 08:42:10 -1.45 -1.04 -537.471063 36 1 iter: 4 08:43:11 -1.78 -1.69 -530.866140 4 1 iter: 5 08:44:12 -2.38 -2.43 -530.502299 3 1 iter: 6 08:45:13 -2.84 -2.73 -530.486918 4 1 iter: 7 08:46:15 -3.07 -2.56 -530.458868 4 1 iter: 8 08:47:16 -3.66 -2.61 -530.384602 3 1 iter: 9 08:48:18 -3.82 -3.02 -530.363548 3 1 iter: 10 08:49:20 -4.07 -3.18 -530.370448 3 1 iter: 11 08:50:22 -4.33 -2.98 -530.361986 3 1 iter: 12 08:51:23 -4.48 -3.26 -530.358385 3 1 iter: 13 08:52:24 -4.62 -3.17 -530.357287 3 1 iter: 14 08:53:26 -4.72 -3.34 -530.356169 2 1 iter: 15 08:54:28 -4.82 -3.45 -530.354266 3 1 iter: 16 08:55:30 -5.12 -3.66 -530.357784 3 1 iter: 17 08:56:31 -5.20 -3.25 -530.354416 3 1 iter: 18 08:57:33 -5.27 -3.71 -530.353029 3 1 iter: 19 08:58:34 -5.68 -3.68 -530.353552 3 1 iter: 20 08:59:36 -6.07 -4.00 -530.353824 2 1 iter: 21 09:00:37 -6.23 -3.90 -530.353569 2 1 iter: 22 09:01:39 -6.64 -4.15 -530.353471 2 1 iter: 23 09:02:41 -6.65 -4.18 -530.353750 2 1 iter: 24 09:03:41 -6.39 -4.19 -530.353483 2 1 iter: 25 09:04:44 -6.56 -4.24 -530.353837 3 1 iter: 26 09:05:45 -6.73 -4.16 -530.353754 2 1 iter: 27 09:06:46 -7.01 -4.33 -530.353691 2 1 iter: 28 09:07:48 -7.19 -4.56 -530.353656 2 1 iter: 29 09:08:49 -7.49 -4.72 -530.353736 2 1 Converged after 29 iterations. Dipole moment: (-58.297586, -53.467594, -0.269665) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +400.464071 Potential: -566.121700 External: +0.000000 XC: -387.523665 Entropy (-ST): -1.751072 Local: +23.703094 -------------------------- Free energy: -531.229272 Extrapolated: -530.353736 Dipole-layer corrected work functions: 5.685207, 6.503346 eV Fermi level: -6.09428 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.22601 0.52583 0 339 -6.16092 0.44046 0 340 -6.11080 0.36080 0 341 -6.03284 0.23404 1 338 -6.18240 0.47139 1 339 -6.11609 0.36954 1 340 -6.09771 0.33905 1 341 -6.05744 0.27263 Gap: 0.040 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.00529 -0.35129 1 O 0.00011 0.01641 0.46920 2 O -0.45846 0.00111 -0.66066 3 O 0.45809 0.00113 -0.66072 4 O 0.00024 -0.10952 0.07890 5 O 0.00536 -0.04268 0.21105 6 O -0.02877 0.00213 -0.01010 7 O 0.02954 0.00287 -0.00748 8 O -0.01854 -0.00175 0.07722 9 O -0.00242 -0.00978 -0.01621 10 O -0.00157 0.02060 0.04148 11 O 0.00079 0.02102 0.03891 12 O 0.00035 -0.31357 0.37009 13 O 0.04680 -0.07567 -0.01900 14 O 0.00027 0.01804 -0.31404 15 O -0.00055 -0.01355 0.48558 16 O -0.45921 -0.00365 -0.66112 17 O 0.45909 -0.00364 -0.66116 18 O -0.00558 0.11080 0.05618 19 O 0.00545 0.04328 0.20803 20 O -0.03003 0.00387 -0.04067 21 O 0.03023 0.00296 -0.03946 22 O 0.00348 0.67792 0.85192 23 O -0.00386 0.06628 0.04963 24 O -0.01465 -0.08564 0.04263 25 O 0.01325 -0.08559 0.03727 26 O -0.00795 0.11550 -0.81681 27 O 0.10630 0.34407 1.07076 28 O -0.10117 0.32776 1.06690 29 O 0.00033 -0.01261 -0.37185 30 O 0.00040 -0.00024 0.50849 31 O -0.45606 0.00272 -0.66377 32 O 0.45612 0.00270 -0.66386 33 O -0.00029 0.00010 0.02114 34 O 0.00474 -0.01097 0.55093 35 O -0.03257 -0.01003 -0.04707 36 O 0.03240 -0.00993 -0.04701 37 O -0.00609 -0.34554 -0.03161 38 O -0.00162 0.02231 0.26200 39 O 0.03377 0.07359 0.04225 40 O -0.03843 0.07400 0.03889 41 O 0.00118 0.04230 0.16566 42 O -0.03113 -0.02220 0.50757 43 O 0.03982 -0.01225 0.48851 44 O -0.00010 0.00067 1.41217 45 O -0.00004 -0.00226 1.41273 46 O -0.00015 0.00280 1.40918 47 Ru 0.00015 -0.00363 1.63975 48 Ru 0.00075 -0.00543 -2.37325 49 Ru -0.00061 -0.07481 0.30676 50 Ru -0.00286 -0.02396 -0.39926 51 Ru -0.00229 0.00322 -0.12042 52 Ru 0.00050 -0.00775 -0.00470 53 Ru -0.00313 -0.03156 0.18184 54 Ru -0.00367 -0.48189 0.12922 55 Ru 0.00024 0.00340 1.62815 56 Ru 0.00028 0.01450 -2.38673 57 Ru 0.00193 0.05600 0.29482 58 Ru -0.00194 0.07746 -0.31042 59 Ru -0.00355 0.03225 -0.08605 60 Ru -0.00144 -0.15664 0.10944 61 Ru -0.00215 -0.20423 0.03456 62 Ru 0.00016 -0.00040 1.65974 63 Ru -0.00004 -0.01084 -2.38341 64 Ru -0.00144 0.00653 0.45278 65 Ru -0.00161 -0.05454 -0.30951 66 Ru -0.00215 -0.02622 -0.00656 67 Ru -0.00304 0.15530 0.10680 68 Ru 0.00633 0.04908 -3.47136 69 O -0.00285 0.03860 0.04581 70 O -0.01069 0.02371 0.05874 71 O -0.05789 -0.07684 -0.00648 72 Ti -0.00112 0.38171 0.47627 73 Ru -0.02142 -0.56314 -1.93865 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197624 -0.012950 20.173898 ( 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 -0.007644 0.077665 23.313533 ( 0.0000, 0.0000, 0.0000) 9 O 3.200378 0.008547 22.712407 ( 0.0000, 0.0000, 0.0000) 10 O 1.253192 1.553411 21.376771 ( 0.0000, 0.0000, 0.0000) 11 O 5.142414 1.553268 21.373571 ( 0.0000, 0.0000, 0.0000) 12 O -0.001050 0.007470 25.803921 ( 0.0000, 0.0000, 0.0000) 13 O 4.418548 1.549863 24.662667 ( 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 3.198708 3.118091 20.173603 ( 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 -0.007878 3.047894 23.336643 ( 0.0000, 0.0000, 0.0000) 23 O 3.200750 3.094997 22.710321 ( 0.0000, 0.0000, 0.0000) 24 O 1.240265 4.668946 21.427141 ( 0.0000, 0.0000, 0.0000) 25 O 5.155672 4.670059 21.425446 ( 0.0000, 0.0000, 0.0000) 26 O -0.000083 3.089304 25.771280 ( 0.0000, 0.0000, 0.0000) 27 O 4.423821 4.658707 24.641160 ( 0.0000, 0.0000, 0.0000) 28 O 1.963841 4.658780 24.635372 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197355 6.216219 20.183180 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003013 6.205369 23.420839 ( 0.0000, 0.0000, 0.0000) 38 O 3.198019 6.216445 22.733415 ( 0.0000, 0.0000, 0.0000) 39 O 1.243038 7.763357 21.427626 ( 0.0000, 0.0000, 0.0000) 40 O 5.153138 7.762647 21.426026 ( 0.0000, 0.0000, 0.0000) 41 O -0.002230 6.220007 25.975062 ( 0.0000, 0.0000, 0.0000) 42 O 4.417465 7.779439 24.628395 ( 0.0000, 0.0000, 0.0000) 43 O 1.969554 7.780419 24.622991 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000059 0.004823 21.412335 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198405 1.551501 21.446421 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193695 -0.011833 24.861530 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004576 1.531250 24.639895 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000331 3.103869 21.413698 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198581 4.651582 21.463306 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193991 3.103113 24.848595 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000474 6.213861 21.450781 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198632 7.780206 21.464951 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193792 6.215606 24.686716 ( 0.0000, 0.0000, 0.0000) 69 O 3.192456 3.120153 26.553172 ( 0.0000, 0.0000, 0.0000) 70 O 3.193810 -0.006915 26.556443 ( 0.0000, 0.0000, 0.0000) 71 O 1.969058 1.547478 24.644146 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002983 7.727312 24.877033 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.002835 4.686697 24.791703 ( 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 09:11:16 -1.94 +inf -533.233281 3 1 iter: 2 09:12:18 -0.84 -1.92 -737.548566 34 1 iter: 3 09:13:20 -1.44 -1.03 -537.944912 35 1 iter: 4 09:14:22 -1.76 -1.68 -531.075479 4 1 iter: 5 09:15:23 -2.35 -2.41 -530.748017 4 1 iter: 6 09:16:24 -2.78 -2.68 -530.722862 4 1 iter: 7 09:17:26 -3.05 -2.59 -530.708237 3 1 iter: 8 09:18:28 -3.60 -2.62 -530.632720 3 1 iter: 9 09:19:29 -3.75 -3.02 -530.612303 2 1 iter: 10 09:20:31 -4.07 -3.22 -530.616890 2 1 iter: 11 09:21:32 -4.29 -3.03 -530.611224 3 1 iter: 12 09:22:33 -4.41 -3.33 -530.608029 3 1 iter: 13 09:23:35 -4.65 -3.17 -530.607481 3 1 iter: 14 09:24:37 -4.81 -3.30 -530.605595 2 1 iter: 15 09:25:38 -4.91 -3.50 -530.604006 3 1 iter: 16 09:26:39 -5.12 -3.70 -530.606212 3 1 iter: 17 09:27:41 -5.22 -3.32 -530.603908 3 1 iter: 18 09:28:41 -5.29 -3.83 -530.602582 3 1 iter: 19 09:29:43 -5.73 -3.64 -530.603389 3 1 iter: 20 09:30:46 -6.13 -4.03 -530.603526 2 1 iter: 21 09:31:47 -6.33 -4.04 -530.603393 2 1 iter: 22 09:32:49 -6.68 -4.14 -530.603377 2 1 iter: 23 09:33:50 -6.82 -4.09 -530.603464 2 1 iter: 24 09:34:52 -6.61 -4.29 -530.603240 2 1 iter: 25 09:35:55 -6.69 -4.22 -530.603661 3 1 iter: 26 09:36:57 -6.73 -4.28 -530.603497 2 1 iter: 27 09:37:58 -6.97 -4.45 -530.603430 2 1 iter: 28 09:38:59 -7.24 -4.46 -530.603496 2 1 iter: 29 09:40:01 -7.69 -4.63 -530.603491 1 1 Converged after 29 iterations. Dipole moment: (-58.258649, -53.087653, -0.281527) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.656378 Potential: -567.227857 External: +0.000000 XC: -387.876316 Entropy (-ST): -1.727619 Local: +23.708114 -------------------------- Free energy: -531.467300 Extrapolated: -530.603491 Dipole-layer corrected work functions: 5.684808, 6.538936 eV Fermi level: -6.11187 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.24869 0.53139 0 339 -6.17801 0.43971 0 340 -6.12481 0.35486 0 341 -6.05040 0.23399 1 338 -6.20062 0.47224 1 339 -6.12842 0.36086 1 340 -6.11504 0.33862 1 341 -6.07588 0.27399 Gap: 0.039 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.00349 -0.35154 1 O 0.00011 0.01615 0.47360 2 O -0.45793 0.00124 -0.66031 3 O 0.45756 0.00130 -0.66035 4 O 0.00020 -0.07810 0.07868 5 O 0.00547 -0.04043 0.20789 6 O -0.03040 0.00160 -0.00558 7 O 0.03115 0.00227 -0.00305 8 O -0.01907 0.00328 0.04249 9 O -0.00235 -0.00998 0.00664 10 O -0.01125 0.03197 0.05243 11 O 0.00986 0.03312 0.05041 12 O -0.00077 -0.27461 0.42574 13 O 0.03917 -0.09197 -0.01309 14 O 0.00027 0.01673 -0.31167 15 O -0.00052 -0.01356 0.49156 16 O -0.45911 -0.00379 -0.66076 17 O 0.45901 -0.00379 -0.66080 18 O -0.00551 0.07543 0.05714 19 O 0.00529 0.04817 0.21104 20 O -0.02999 0.00575 -0.04124 21 O 0.03016 0.00489 -0.04010 22 O 0.01864 0.58323 0.70330 23 O -0.00360 0.07998 0.08905 24 O -0.01357 -0.07629 0.04803 25 O 0.01107 -0.07557 0.04293 26 O -0.00794 0.02607 -0.79397 27 O 0.08412 0.31566 0.83352 28 O -0.03540 0.30075 0.86002 29 O 0.00029 -0.01388 -0.36921 30 O 0.00039 0.00045 0.50671 31 O -0.45562 0.00276 -0.66329 32 O 0.45569 0.00275 -0.66338 33 O -0.00033 0.00038 0.03063 34 O 0.00474 -0.01826 0.54544 35 O -0.03161 -0.01181 -0.04801 36 O 0.03145 -0.01172 -0.04794 37 O -0.01073 -0.32880 -0.10810 38 O -0.00075 0.00344 0.05976 39 O 0.02347 0.05589 0.04468 40 O -0.02830 0.05596 0.04177 41 O 0.00362 -0.02438 -0.05211 42 O -0.04317 -0.05167 0.40228 43 O 0.06282 -0.04246 0.40809 44 O -0.00010 0.00058 1.41243 45 O -0.00004 -0.00253 1.41298 46 O -0.00014 0.00340 1.40958 47 Ru 0.00015 -0.00388 1.63949 48 Ru 0.00074 -0.00545 -2.37147 49 Ru -0.00058 -0.07973 0.30721 50 Ru -0.00281 -0.02471 -0.39943 51 Ru -0.00245 -0.00038 -0.08984 52 Ru -0.00015 -0.01124 -0.01501 53 Ru -0.00274 0.03667 0.22124 54 Ru -0.00334 -0.35966 0.11172 55 Ru 0.00024 0.00343 1.62760 56 Ru 0.00025 0.01314 -2.38295 57 Ru 0.00176 0.06188 0.29517 58 Ru -0.00185 0.08082 -0.30708 59 Ru -0.00241 0.01328 -0.05028 60 Ru -0.00165 -0.13092 0.01475 61 Ru -0.00362 -0.18541 0.12021 62 Ru 0.00015 -0.00065 1.65913 63 Ru -0.00004 -0.01046 -2.37972 64 Ru -0.00139 0.00698 0.46390 65 Ru -0.00160 -0.05702 -0.31065 66 Ru -0.00209 0.00039 -0.01726 67 Ru -0.00284 0.14347 0.00828 68 Ru 0.00118 0.07050 -2.94515 69 O -0.00326 0.00934 0.02140 70 O -0.01205 0.03689 0.06661 71 O -0.04632 -0.09609 -0.00148 72 Ti 0.00013 0.19809 0.55659 73 Ru -0.01543 -0.30840 -1.51950 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197626 -0.013999 20.174957 ( 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 -0.007909 0.077741 23.314136 ( 0.0000, 0.0000, 0.0000) 9 O 3.200346 0.008399 22.712507 ( 0.0000, 0.0000, 0.0000) 10 O 1.253018 1.553869 21.377524 ( 0.0000, 0.0000, 0.0000) 11 O 5.142568 1.553743 21.374296 ( 0.0000, 0.0000, 0.0000) 12 O -0.001067 0.003626 25.809955 ( 0.0000, 0.0000, 0.0000) 13 O 4.419035 1.548574 24.662519 ( 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 3.198632 3.119091 20.174370 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007540 3.055857 23.346190 ( 0.0000, 0.0000, 0.0000) 23 O 3.200701 3.096145 22.711594 ( 0.0000, 0.0000, 0.0000) 24 O 1.240072 4.667902 21.427804 ( 0.0000, 0.0000, 0.0000) 25 O 5.155829 4.669027 21.426038 ( 0.0000, 0.0000, 0.0000) 26 O -0.000193 3.089654 25.760342 ( 0.0000, 0.0000, 0.0000) 27 O 4.424948 4.663052 24.652404 ( 0.0000, 0.0000, 0.0000) 28 O 1.963473 4.662869 24.647069 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197351 6.216224 20.183595 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003175 6.200867 23.419330 ( 0.0000, 0.0000, 0.0000) 38 O 3.198011 6.216446 22.733773 ( 0.0000, 0.0000, 0.0000) 39 O 1.243359 7.764121 21.428252 ( 0.0000, 0.0000, 0.0000) 40 O 5.152749 7.763412 21.426613 ( 0.0000, 0.0000, 0.0000) 41 O -0.002141 6.219872 25.974493 ( 0.0000, 0.0000, 0.0000) 42 O 4.416909 7.778675 24.633885 ( 0.0000, 0.0000, 0.0000) 43 O 1.970415 7.779787 24.628640 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000094 0.004817 21.411164 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198403 1.551360 21.446283 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193658 -0.011364 24.864137 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004622 1.526465 24.641324 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000364 3.104043 21.413132 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198558 4.649755 21.463457 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193939 3.100673 24.849702 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000444 6.213848 21.450475 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198592 7.782223 21.464997 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193773 6.216652 24.646730 ( 0.0000, 0.0000, 0.0000) 69 O 3.192419 3.120233 26.554129 ( 0.0000, 0.0000, 0.0000) 70 O 3.193650 -0.006344 26.557889 ( 0.0000, 0.0000, 0.0000) 71 O 1.968476 1.546124 24.644156 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002975 7.730115 24.884691 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003041 4.682243 24.770920 ( 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 09:42:28 -1.94 +inf -532.039967 4 1 iter: 2 09:43:30 -1.34 -2.08 -631.793004 33 1 iter: 3 09:44:33 -1.67 -1.18 -531.446440 36 1 iter: 4 09:45:35 -2.30 -2.26 -531.074531 3 1 iter: 5 09:46:36 -2.95 -2.43 -530.863525 3 1 iter: 6 09:47:38 -3.29 -2.88 -530.829103 3 1 iter: 7 09:48:39 -3.60 -3.14 -530.818633 3 1 iter: 8 09:49:40 -4.25 -3.12 -530.812624 3 1 iter: 9 09:50:42 -4.32 -3.18 -530.807654 3 1 iter: 10 09:51:43 -4.40 -3.40 -530.803718 3 1 iter: 11 09:52:45 -4.59 -3.45 -530.813572 3 1 iter: 12 09:53:46 -4.86 -3.08 -530.804906 3 1 iter: 13 09:54:48 -4.90 -3.50 -530.806335 3 1 iter: 14 09:55:49 -5.20 -3.40 -530.803565 3 1 iter: 15 09:56:51 -5.14 -3.52 -530.804097 2 1 iter: 16 09:57:53 -5.26 -3.88 -530.803730 2 1 iter: 17 09:58:55 -5.68 -3.76 -530.804020 3 1 iter: 18 09:59:57 -5.95 -3.88 -530.803432 3 1 iter: 19 10:00:59 -6.18 -4.08 -530.803560 2 1 iter: 20 10:02:01 -6.16 -4.17 -530.803208 2 1 iter: 21 10:03:03 -6.78 -4.13 -530.803548 2 1 iter: 22 10:04:05 -6.72 -4.22 -530.803375 2 1 iter: 23 10:05:08 -6.58 -4.07 -530.803397 2 1 iter: 24 10:06:09 -6.77 -4.13 -530.803301 2 1 iter: 25 10:07:12 -7.06 -4.37 -530.803430 2 1 iter: 26 10:08:13 -7.33 -4.47 -530.803353 2 1 iter: 27 10:09:15 -7.55 -4.35 -530.803476 2 1 Converged after 27 iterations. Dipole moment: (-58.231254, -52.760876, -0.290298) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.569817 Potential: -568.933020 External: +0.000000 XC: -388.291053 Entropy (-ST): -1.708076 Local: +23.704818 -------------------------- Free energy: -531.657514 Extrapolated: -530.803476 Dipole-layer corrected work functions: 5.685312, 6.566050 eV Fermi level: -6.12568 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.26600 0.53513 0 339 -6.19033 0.43747 0 340 -6.13745 0.35292 0 341 -6.06386 0.23345 1 338 -6.21454 0.47240 1 339 -6.13768 0.35331 1 340 -6.12792 0.33706 1 341 -6.09055 0.27538 Gap: 0.037 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 -0.00159 -0.35264 1 O 0.00011 0.01603 0.47800 2 O -0.45822 0.00133 -0.65986 3 O 0.45785 0.00137 -0.65991 4 O 0.00014 -0.04869 0.07192 5 O 0.00562 -0.03845 0.20771 6 O -0.03192 0.00104 -0.00217 7 O 0.03265 0.00162 0.00024 8 O -0.01887 0.01398 0.03081 9 O -0.00241 -0.01341 0.02660 10 O -0.01701 0.03892 0.06392 11 O 0.01523 0.04058 0.06255 12 O 0.00043 -0.22857 0.44398 13 O 0.02449 -0.10236 -0.00684 14 O 0.00027 0.01522 -0.31004 15 O -0.00048 -0.01363 0.49738 16 O -0.45971 -0.00399 -0.66027 17 O 0.45962 -0.00397 -0.66031 18 O -0.00532 0.04431 0.05209 19 O 0.00500 0.05179 0.21918 20 O -0.03029 0.00755 -0.04192 21 O 0.03042 0.00676 -0.04086 22 O 0.00822 0.56450 0.59792 23 O -0.00354 0.09360 0.12151 24 O -0.01291 -0.06986 0.04885 25 O 0.00928 -0.06878 0.04421 26 O -0.00705 -0.03014 -0.75494 27 O 0.02026 0.28504 0.68848 28 O -0.00796 0.27793 0.65877 29 O 0.00026 -0.01501 -0.36769 30 O 0.00039 0.00102 0.50400 31 O -0.45596 0.00296 -0.66274 32 O 0.45602 0.00293 -0.66281 33 O -0.00043 0.00001 0.03095 34 O 0.00478 -0.02349 0.54023 35 O -0.03106 -0.01345 -0.04872 36 O 0.03090 -0.01337 -0.04863 37 O -0.01580 -0.32957 -0.16987 38 O -0.00094 -0.01388 -0.16519 39 O 0.01529 0.04375 0.04430 40 O -0.02017 0.04373 0.04190 41 O 0.00255 -0.04868 -0.17950 42 O -0.04545 -0.08438 0.28470 43 O 0.07233 -0.07445 0.32079 44 O -0.00010 0.00073 1.41019 45 O -0.00002 -0.00308 1.41069 46 O -0.00013 0.00420 1.40740 47 Ru 0.00015 -0.00381 1.63945 48 Ru 0.00072 -0.00534 -2.37419 49 Ru -0.00057 -0.08302 0.30395 50 Ru -0.00274 -0.02497 -0.40163 51 Ru -0.00282 -0.00210 -0.05580 52 Ru -0.00074 -0.01008 -0.01119 53 Ru -0.00027 0.07173 0.23112 54 Ru -0.00271 -0.25869 0.08471 55 Ru 0.00024 0.00313 1.62706 56 Ru 0.00021 0.01178 -2.38329 57 Ru 0.00157 0.06586 0.29262 58 Ru -0.00172 0.08285 -0.30617 59 Ru -0.00095 0.00382 -0.02395 60 Ru -0.00175 -0.11976 -0.06629 61 Ru -0.00067 -0.14393 0.17466 62 Ru 0.00014 -0.00086 1.65836 63 Ru -0.00006 -0.00982 -2.38009 64 Ru -0.00133 0.00767 0.46941 65 Ru -0.00159 -0.05862 -0.31457 66 Ru -0.00235 0.01332 -0.02850 67 Ru -0.00246 0.14208 -0.07623 68 Ru 0.00640 0.08140 -2.20179 69 O -0.00366 -0.01456 0.02015 70 O -0.01407 0.04570 0.08568 71 O -0.02847 -0.10896 0.00526 72 Ti 0.00350 0.07015 0.58624 73 Ru -0.00438 -0.11101 -1.08197 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197629 -0.014932 20.176183 ( 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 -0.008244 0.078030 23.314863 ( 0.0000, 0.0000, 0.0000) 9 O 3.200302 0.008141 22.712908 ( 0.0000, 0.0000, 0.0000) 10 O 1.252728 1.554543 21.378667 ( 0.0000, 0.0000, 0.0000) 11 O 5.142827 1.554447 21.375414 ( 0.0000, 0.0000, 0.0000) 12 O -0.001065 -0.000688 25.817911 ( 0.0000, 0.0000, 0.0000) 13 O 4.419406 1.546785 24.662420 ( 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 3.198538 3.119937 20.175245 ( 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 -0.007322 3.065974 23.356899 ( 0.0000, 0.0000, 0.0000) 23 O 3.200638 3.097834 22.713676 ( 0.0000, 0.0000, 0.0000) 24 O 1.239820 4.666637 21.428647 ( 0.0000, 0.0000, 0.0000) 25 O 5.156015 4.667781 21.426799 ( 0.0000, 0.0000, 0.0000) 26 O -0.000320 3.089411 25.746933 ( 0.0000, 0.0000, 0.0000) 27 O 4.425336 4.668209 24.664920 ( 0.0000, 0.0000, 0.0000) 28 O 1.963375 4.667860 24.659140 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197343 6.216221 20.184085 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003462 6.194996 23.416562 ( 0.0000, 0.0000, 0.0000) 38 O 3.197995 6.216181 22.730601 ( 0.0000, 0.0000, 0.0000) 39 O 1.243667 7.764960 21.429040 ( 0.0000, 0.0000, 0.0000) 40 O 5.152352 7.764252 21.427358 ( 0.0000, 0.0000, 0.0000) 41 O -0.002054 6.219593 25.972445 ( 0.0000, 0.0000, 0.0000) 42 O 4.416230 7.777191 24.639181 ( 0.0000, 0.0000, 0.0000) 43 O 1.971599 7.778476 24.634667 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000146 0.004792 21.410178 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198391 1.551223 21.446254 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193656 -0.010483 24.867444 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004669 1.521655 24.642718 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000384 3.104193 21.412802 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198527 4.647470 21.462565 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193931 3.098293 24.851659 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000401 6.213922 21.449895 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198548 7.784885 21.463915 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193862 6.218192 24.606760 ( 0.0000, 0.0000, 0.0000) 69 O 3.192366 3.120003 26.555595 ( 0.0000, 0.0000, 0.0000) 70 O 3.193409 -0.005489 26.560161 ( 0.0000, 0.0000, 0.0000) 71 O 1.968027 1.544212 24.644276 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002908 7.732269 24.894771 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003124 4.678852 24.750404 ( 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 10:11:42 -1.91 +inf -533.444825 3 1 iter: 2 10:12:44 -0.94 -1.93 -719.711653 36 1 iter: 3 10:13:46 -1.46 -1.04 -536.245219 36 1 iter: 4 10:14:48 -1.81 -1.73 -531.275411 4 1 iter: 5 10:15:49 -2.38 -2.47 -531.075646 4 1 iter: 6 10:16:50 -2.92 -2.77 -531.063993 4 1 iter: 7 10:17:51 -3.23 -2.65 -531.030006 3 1 iter: 8 10:18:53 -3.72 -2.76 -530.982889 3 1 iter: 9 10:19:54 -3.86 -3.11 -530.969469 2 1 iter: 10 10:20:56 -4.13 -3.23 -530.972201 2 1 iter: 11 10:21:56 -4.30 -3.09 -530.968457 3 1 iter: 12 10:22:58 -4.57 -3.40 -530.964349 3 1 iter: 13 10:23:59 -4.75 -3.35 -530.966244 3 1 iter: 14 10:25:01 -4.90 -3.31 -530.964334 3 1 iter: 15 10:26:03 -4.94 -3.54 -530.963308 2 1 iter: 16 10:27:05 -5.10 -3.74 -530.963644 3 1 iter: 17 10:28:06 -5.31 -3.50 -530.963518 3 1 iter: 18 10:29:08 -5.53 -3.88 -530.962234 3 1 iter: 19 10:30:10 -5.96 -3.84 -530.963112 3 1 iter: 20 10:31:11 -5.96 -3.98 -530.963059 2 1 iter: 21 10:32:12 -6.32 -4.05 -530.963121 2 1 iter: 22 10:33:14 -6.58 -4.17 -530.962981 2 1 iter: 23 10:34:16 -6.79 -4.10 -530.963122 2 1 iter: 24 10:35:17 -6.66 -4.27 -530.962696 2 1 iter: 25 10:36:19 -6.82 -4.22 -530.963161 2 1 iter: 26 10:37:21 -7.00 -4.39 -530.963031 2 1 iter: 27 10:38:23 -7.01 -4.43 -530.963178 2 1 iter: 28 10:39:25 -7.21 -4.25 -530.963042 2 1 iter: 29 10:40:26 -7.44 -4.63 -530.963095 2 1 Converged after 29 iterations. Dipole moment: (-58.192845, -52.449748, -0.298316) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +405.427600 Potential: -570.526139 External: +0.000000 XC: -388.716555 Entropy (-ST): -1.691132 Local: +23.697565 -------------------------- Free energy: -531.808661 Extrapolated: -530.963095 Dipole-layer corrected work functions: 5.684581, 6.589646 eV Fermi level: -6.13711 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27943 0.53722 0 339 -6.20069 0.43586 0 340 -6.14921 0.35347 0 341 -6.07498 0.23298 1 338 -6.22708 0.47392 1 339 -6.14563 0.34751 1 340 -6.13832 0.33535 1 341 -6.10306 0.27713 Gap: 0.034 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 0.00046 -0.35314 1 O 0.00011 0.01497 0.48227 2 O -0.45773 0.00154 -0.66013 3 O 0.45735 0.00159 -0.66018 4 O 0.00002 -0.00218 0.03998 5 O 0.00574 -0.03638 0.20462 6 O -0.03278 0.00068 0.00175 7 O 0.03346 0.00116 0.00403 8 O -0.01726 0.01357 0.01794 9 O -0.00269 -0.01639 0.04855 10 O -0.02008 0.04296 0.06792 11 O 0.01794 0.04409 0.06639 12 O 0.00042 -0.14586 0.42891 13 O 0.00598 -0.09914 -0.00226 14 O 0.00026 0.01385 -0.30723 15 O -0.00042 -0.01272 0.50329 16 O -0.45963 -0.00388 -0.66028 17 O 0.45953 -0.00387 -0.66033 18 O -0.00509 -0.00119 0.02562 19 O 0.00481 0.05377 0.22385 20 O -0.03055 0.00966 -0.04137 21 O 0.03065 0.00896 -0.04040 22 O 0.01880 0.44990 0.37478 23 O -0.00359 0.09671 0.14139 24 O -0.01204 -0.05874 0.04011 25 O 0.00719 -0.05746 0.03577 26 O -0.00585 -0.06676 -0.64298 27 O -0.06387 0.19981 0.45937 28 O 0.03726 0.20614 0.47021 29 O 0.00023 -0.01692 -0.36574 30 O 0.00038 0.00141 0.50036 31 O -0.45554 0.00270 -0.66278 32 O 0.45560 0.00268 -0.66286 33 O -0.00048 -0.00061 0.02417 34 O 0.00487 -0.02762 0.53299 35 O -0.03038 -0.01545 -0.04804 36 O 0.03022 -0.01537 -0.04793 37 O -0.01420 -0.28194 -0.22475 38 O -0.00075 -0.03140 -0.54462 39 O 0.00552 0.02882 0.03647 40 O -0.01014 0.02844 0.03425 41 O -0.00068 -0.09033 -0.26256 42 O -0.05286 -0.09953 0.17627 43 O 0.06246 -0.09504 0.19022 44 O -0.00008 0.00027 1.41231 45 O -0.00002 -0.00277 1.41281 46 O -0.00013 0.00476 1.40947 47 Ru 0.00015 -0.00441 1.64028 48 Ru 0.00070 -0.00494 -2.37187 49 Ru -0.00056 -0.08494 0.30194 50 Ru -0.00265 -0.02458 -0.40176 51 Ru -0.00316 -0.00095 -0.02307 52 Ru -0.00129 -0.00298 -0.00129 53 Ru 0.00306 0.08254 0.22528 54 Ru -0.00231 -0.16340 0.05102 55 Ru 0.00024 0.00375 1.62744 56 Ru 0.00019 0.01137 -2.37880 57 Ru 0.00137 0.06849 0.29195 58 Ru -0.00162 0.08506 -0.30371 59 Ru -0.00040 0.00130 0.01518 60 Ru -0.00209 -0.10444 -0.13012 61 Ru -0.00067 -0.07999 0.20551 62 Ru 0.00014 -0.00129 1.65846 63 Ru -0.00007 -0.01034 -2.37521 64 Ru -0.00126 0.00799 0.47409 65 Ru -0.00157 -0.06073 -0.31783 66 Ru -0.00286 0.01789 -0.03415 67 Ru -0.00212 0.13090 -0.14276 68 Ru 0.01216 0.07493 -1.48281 69 O -0.00616 -0.04154 0.02495 70 O -0.01755 0.04864 0.10259 71 O -0.00744 -0.10788 0.01015 72 Ti 0.00803 -0.03747 0.56075 73 Ru -0.00305 0.06929 -0.65225 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197630 -0.015372 20.177163 ( 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 -0.008644 0.078383 23.315682 ( 0.0000, 0.0000, 0.0000) 9 O 3.200241 0.007753 22.713757 ( 0.0000, 0.0000, 0.0000) 10 O 1.252330 1.555452 21.380179 ( 0.0000, 0.0000, 0.0000) 11 O 5.143179 1.555382 21.376888 ( 0.0000, 0.0000, 0.0000) 12 O -0.001062 -0.004863 25.827738 ( 0.0000, 0.0000, 0.0000) 13 O 4.419561 1.544593 24.662354 ( 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 3.198420 3.120292 20.175870 ( 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 -0.006876 3.077056 23.366869 ( 0.0000, 0.0000, 0.0000) 23 O 3.200556 3.100028 22.716601 ( 0.0000, 0.0000, 0.0000) 24 O 1.239503 4.665183 21.429553 ( 0.0000, 0.0000, 0.0000) 25 O 5.156229 4.666353 21.427602 ( 0.0000, 0.0000, 0.0000) 26 O -0.000462 3.088685 25.731698 ( 0.0000, 0.0000, 0.0000) 27 O 4.424371 4.673368 24.677387 ( 0.0000, 0.0000, 0.0000) 28 O 1.963966 4.673074 24.671781 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197332 6.216203 20.184553 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003788 6.188270 23.412222 ( 0.0000, 0.0000, 0.0000) 38 O 3.197976 6.215564 22.719964 ( 0.0000, 0.0000, 0.0000) 39 O 1.243920 7.765824 21.429900 ( 0.0000, 0.0000, 0.0000) 40 O 5.151990 7.765112 21.428165 ( 0.0000, 0.0000, 0.0000) 41 O -0.002014 6.218690 25.969027 ( 0.0000, 0.0000, 0.0000) 42 O 4.415270 7.775089 24.644309 ( 0.0000, 0.0000, 0.0000) 43 O 1.972866 7.776486 24.640286 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000219 0.004792 21.409420 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198367 1.551193 21.446448 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193714 -0.009417 24.871483 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004722 1.516811 24.643946 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000402 3.104416 21.413016 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198481 4.644709 21.460554 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193924 3.096388 24.854470 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000335 6.213995 21.449068 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198497 7.788169 21.461618 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194102 6.220033 24.566803 ( 0.0000, 0.0000, 0.0000) 69 O 3.192253 3.119295 26.557669 ( 0.0000, 0.0000, 0.0000) 70 O 3.193035 -0.004376 26.563367 ( 0.0000, 0.0000, 0.0000) 71 O 1.967808 1.541829 24.644503 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002741 7.733722 24.907033 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003227 4.676874 24.730516 ( 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 10:42:55 -1.89 +inf -531.635313 4 1 iter: 2 10:43:56 -1.70 -2.27 -576.570387 36 1 iter: 3 10:44:58 -2.00 -1.35 -531.409366 33 1 iter: 4 10:45:59 -2.57 -2.32 -531.167756 4 1 iter: 5 10:47:01 -3.36 -2.68 -531.098924 3 1 iter: 6 10:48:03 -3.69 -3.14 -531.096663 3 1 iter: 7 10:49:04 -4.30 -3.05 -531.086494 3 1 iter: 8 10:50:06 -4.43 -3.27 -531.085956 3 1 iter: 9 10:51:08 -4.75 -3.11 -531.081809 2 1 iter: 10 10:52:09 -4.89 -3.43 -531.080438 2 1 iter: 11 10:53:12 -5.02 -3.51 -531.080257 3 1 iter: 12 10:54:13 -4.99 -3.35 -531.080132 3 1 iter: 13 10:55:15 -5.17 -3.68 -531.079158 3 1 iter: 14 10:56:17 -5.42 -3.49 -531.079419 3 1 iter: 15 10:57:19 -5.67 -3.85 -531.078916 3 1 iter: 16 10:58:21 -5.85 -3.93 -531.079542 2 1 iter: 17 10:59:23 -6.28 -3.87 -531.079107 2 1 iter: 18 11:00:24 -6.54 -4.11 -531.079287 2 1 iter: 19 11:01:27 -6.46 -4.16 -531.079006 2 1 iter: 20 11:02:28 -6.54 -3.85 -531.079443 3 1 iter: 21 11:03:30 -6.56 -4.07 -531.079061 2 1 iter: 22 11:04:32 -6.89 -4.19 -531.079198 2 1 iter: 23 11:05:33 -6.63 -4.40 -531.079047 2 1 iter: 24 11:06:35 -6.68 -4.70 -531.079079 2 1 iter: 25 11:07:37 -7.20 -4.46 -531.079021 2 1 iter: 26 11:08:38 -7.74 -4.62 -531.079154 2 1 Converged after 26 iterations. Dipole moment: (-58.161111, -52.211181, -0.304516) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.911332 Potential: -572.667077 External: +0.000000 XC: -389.175091 Entropy (-ST): -1.675874 Local: +23.689619 -------------------------- Free energy: -531.917091 Extrapolated: -531.079154 Dipole-layer corrected work functions: 5.684837, 6.608714 eV Fermi level: -6.14678 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.28974 0.53790 0 339 -6.20820 0.43261 0 340 -6.16081 0.35669 0 341 -6.08403 0.23205 1 338 -6.23704 0.47432 1 339 -6.15348 0.34451 1 340 -6.14555 0.33130 1 341 -6.11374 0.27876 No gap Forces in eV/Ang: 0 O 0.00014 0.00273 -0.35364 1 O 0.00012 0.01367 0.48772 2 O -0.45709 0.00158 -0.66002 3 O 0.45672 0.00162 -0.66007 4 O -0.00011 0.04134 0.01251 5 O 0.00588 -0.03416 0.20875 6 O -0.03315 0.00027 0.00399 7 O 0.03379 0.00063 0.00610 8 O -0.01598 0.01950 0.02610 9 O -0.00307 -0.02459 0.06388 10 O -0.01922 0.04491 0.07597 11 O 0.01681 0.04558 0.07537 12 O -0.00211 -0.07697 0.40878 13 O -0.01183 -0.09442 0.00565 14 O 0.00025 0.01174 -0.30435 15 O -0.00036 -0.01149 0.50984 16 O -0.45924 -0.00408 -0.65999 17 O 0.45917 -0.00406 -0.66000 18 O -0.00485 -0.04079 -0.00060 19 O 0.00452 0.05370 0.23702 20 O -0.03109 0.01143 -0.04064 21 O 0.03115 0.01083 -0.03977 22 O 0.02652 0.32670 0.19345 23 O -0.00677 0.10438 0.16357 24 O -0.00999 -0.05438 0.02626 25 O 0.00400 -0.05378 0.02235 26 O -0.00694 -0.08947 -0.53225 27 O -0.08697 0.15803 0.22636 28 O 0.08749 0.14781 0.24865 29 O 0.00020 -0.01832 -0.36360 30 O 0.00036 0.00214 0.49606 31 O -0.45490 0.00291 -0.66249 32 O 0.45496 0.00289 -0.66256 33 O -0.00062 -0.00124 0.00594 34 O 0.00496 -0.03034 0.52733 35 O -0.03008 -0.01696 -0.04687 36 O 0.02991 -0.01689 -0.04677 37 O -0.00411 -0.23463 -0.25845 38 O -0.00040 -0.04596 -0.78044 39 O -0.00378 0.02251 0.02677 40 O -0.00063 0.02137 0.02392 41 O -0.00666 -0.09504 -0.29975 42 O -0.06764 -0.11464 0.11328 43 O 0.05397 -0.11357 0.08451 44 O -0.00007 0.00032 1.40843 45 O -0.00002 -0.00333 1.40918 46 O -0.00013 0.00555 1.40574 47 Ru 0.00015 -0.00429 1.63963 48 Ru 0.00065 -0.00498 -2.37351 49 Ru -0.00054 -0.08286 0.29542 50 Ru -0.00254 -0.02341 -0.40181 51 Ru -0.00328 0.00300 0.01252 52 Ru -0.00223 0.00478 0.01632 53 Ru 0.00307 0.07709 0.20896 54 Ru -0.00101 -0.06173 0.00720 55 Ru 0.00024 0.00349 1.62589 56 Ru 0.00017 0.01049 -2.37673 57 Ru 0.00114 0.06645 0.28768 58 Ru -0.00151 0.08548 -0.30245 59 Ru 0.00062 0.00262 0.03706 60 Ru -0.00253 -0.10602 -0.19173 61 Ru -0.00417 -0.02221 0.22787 62 Ru 0.00014 -0.00147 1.65653 63 Ru -0.00009 -0.01021 -2.37282 64 Ru -0.00116 0.00825 0.47386 65 Ru -0.00153 -0.06157 -0.32199 66 Ru -0.00323 0.01667 -0.04198 67 Ru -0.00200 0.13115 -0.20257 68 Ru 0.01064 0.04545 -0.59791 69 O -0.01058 -0.06258 0.03703 70 O -0.02449 0.04607 0.12364 71 O 0.01303 -0.10113 0.02004 72 Ti 0.00646 -0.10461 0.52532 73 Ru -0.00470 0.19602 -0.24653 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197628 -0.015068 20.177956 ( 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 -0.009206 0.079029 23.317184 ( 0.0000, 0.0000, 0.0000) 9 O 3.200141 0.006982 22.715326 ( 0.0000, 0.0000, 0.0000) 10 O 1.251790 1.556816 21.382581 ( 0.0000, 0.0000, 0.0000) 11 O 5.143646 1.556772 21.379254 ( 0.0000, 0.0000, 0.0000) 12 O -0.001113 -0.009518 25.841709 ( 0.0000, 0.0000, 0.0000) 13 O 4.419393 1.541496 24.662418 ( 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 3.198251 3.119964 20.176161 ( 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 -0.006064 3.090728 23.377601 ( 0.0000, 0.0000, 0.0000) 23 O 3.200357 3.103427 22.721363 ( 0.0000, 0.0000, 0.0000) 24 O 1.239072 4.663100 21.430552 ( 0.0000, 0.0000, 0.0000) 25 O 5.156480 4.664291 21.428459 ( 0.0000, 0.0000, 0.0000) 26 O -0.000699 3.087282 25.711671 ( 0.0000, 0.0000, 0.0000) 27 O 4.422442 4.680093 24.690876 ( 0.0000, 0.0000, 0.0000) 28 O 1.965921 4.679523 24.685818 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197313 6.216161 20.184787 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004018 6.179367 23.405157 ( 0.0000, 0.0000, 0.0000) 38 O 3.197954 6.214347 22.698913 ( 0.0000, 0.0000, 0.0000) 39 O 1.244101 7.767005 21.430934 ( 0.0000, 0.0000, 0.0000) 40 O 5.151650 7.766270 21.429106 ( 0.0000, 0.0000, 0.0000) 41 O -0.002114 6.217354 25.963635 ( 0.0000, 0.0000, 0.0000) 42 O 4.413523 7.771691 24.650691 ( 0.0000, 0.0000, 0.0000) 43 O 1.974482 7.773162 24.646313 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000331 0.004895 21.409050 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198312 1.551344 21.447179 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193802 -0.008175 24.877114 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004771 1.511655 24.644800 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000407 3.104844 21.413765 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198403 4.640496 21.456368 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193833 3.094895 24.859088 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000228 6.213992 21.447691 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198423 7.793092 21.457059 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194448 6.222033 24.526854 ( 0.0000, 0.0000, 0.0000) 69 O 3.191978 3.117820 26.560959 ( 0.0000, 0.0000, 0.0000) 70 O 3.192315 -0.002831 26.568484 ( 0.0000, 0.0000, 0.0000) 71 O 1.967935 1.538504 24.645053 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002534 7.734802 24.924215 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003438 4.676250 24.709439 ( 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 11:11:05 -1.78 +inf -531.926801 4 1 iter: 2 11:12:07 -1.55 -2.19 -593.445388 36 1 iter: 3 11:13:08 -1.84 -1.29 -531.352619 34 1 iter: 4 11:14:10 -2.50 -2.50 -531.248031 3 1 iter: 5 11:15:12 -3.27 -2.66 -531.180923 3 1 iter: 6 11:16:14 -3.61 -3.08 -531.175094 3 1 iter: 7 11:17:16 -4.13 -3.15 -531.168517 3 1 iter: 8 11:18:18 -4.30 -3.24 -531.168293 3 1 iter: 9 11:19:19 -4.58 -3.09 -531.164107 3 1 iter: 10 11:20:21 -4.82 -3.39 -531.163950 3 1 iter: 11 11:21:22 -5.04 -3.43 -531.161299 3 1 iter: 12 11:22:23 -5.00 -3.43 -531.164373 3 1 iter: 13 11:23:25 -4.88 -3.34 -531.164290 2 1 iter: 14 11:24:26 -5.33 -3.37 -531.162226 2 1 iter: 15 11:25:29 -5.55 -3.67 -531.162132 2 1 iter: 16 11:26:30 -5.76 -3.98 -531.162847 2 1 iter: 17 11:27:31 -6.19 -3.86 -531.161688 3 1 iter: 18 11:28:33 -6.45 -3.96 -531.162341 3 1 iter: 19 11:29:35 -6.67 -4.10 -531.162260 2 1 iter: 20 11:30:37 -6.38 -4.20 -531.162580 2 1 iter: 21 11:31:39 -6.29 -3.87 -531.162135 2 1 iter: 22 11:32:40 -6.61 -4.47 -531.162209 2 1 iter: 23 11:33:42 -6.82 -4.61 -531.162003 2 1 iter: 24 11:34:44 -7.32 -4.65 -531.162229 2 1 iter: 25 11:35:46 -7.16 -4.69 -531.161972 2 1 iter: 26 11:36:48 -7.74 -4.44 -531.162027 2 1 Converged after 26 iterations. Dipole moment: (-58.124997, -52.020814, -0.309385) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +410.274958 Potential: -574.674973 External: +0.000000 XC: -389.618909 Entropy (-ST): -1.661835 Local: +23.687815 -------------------------- Free energy: -531.992944 Extrapolated: -531.162027 Dipole-layer corrected work functions: 5.684429, 6.623077 eV Fermi level: -6.15375 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.29573 0.53687 0 339 -6.21274 0.42890 0 340 -6.17114 0.36224 0 341 -6.09014 0.23075 1 338 -6.24444 0.47491 1 339 -6.15994 0.34363 1 340 -6.14976 0.32668 1 341 -6.12183 0.28057 No gap Forces in eV/Ang: 0 O 0.00014 0.00538 -0.35417 1 O 0.00013 0.01073 0.49346 2 O -0.45720 0.00166 -0.65978 3 O 0.45685 0.00171 -0.65982 4 O -0.00029 0.10469 -0.03796 5 O 0.00605 -0.03058 0.21488 6 O -0.03267 0.00005 0.00527 7 O 0.03326 0.00024 0.00715 8 O -0.01319 0.01152 0.03785 9 O -0.00398 -0.03220 0.07410 10 O -0.01441 0.04246 0.07686 11 O 0.01178 0.04258 0.07938 12 O 0.00025 -0.00344 0.40724 13 O -0.02747 -0.07595 0.01350 14 O 0.00022 0.00923 -0.30083 15 O -0.00028 -0.00853 0.51628 16 O -0.45975 -0.00433 -0.65935 17 O 0.45968 -0.00431 -0.65936 18 O -0.00419 -0.09541 -0.04990 19 O 0.00404 0.05112 0.25005 20 O -0.03203 0.01315 -0.03854 21 O 0.03202 0.01267 -0.03783 22 O 0.02512 0.13295 -0.10567 23 O -0.01154 0.08352 0.16211 24 O -0.00537 -0.04697 -0.00153 25 O -0.00104 -0.04760 -0.00470 26 O -0.00947 -0.06448 -0.34916 27 O -0.07907 0.10231 0.04847 28 O 0.08966 0.12047 0.04054 29 O 0.00018 -0.01976 -0.36148 30 O 0.00033 0.00292 0.48818 31 O -0.45502 0.00309 -0.66199 32 O 0.45508 0.00307 -0.66206 33 O -0.00079 -0.00157 -0.02784 34 O 0.00491 -0.03210 0.51783 35 O -0.03013 -0.01833 -0.04393 36 O 0.02995 -0.01826 -0.04382 37 O 0.00014 -0.08152 -0.22822 38 O -0.00019 -0.06461 -0.93194 39 O -0.01563 0.01757 0.00645 40 O 0.01135 0.01523 0.00281 41 O -0.00517 -0.12166 -0.28925 42 O -0.07628 -0.10839 0.08024 43 O 0.05054 -0.11369 0.02189 44 O -0.00004 0.00061 1.40896 45 O -0.00001 -0.00404 1.41016 46 O -0.00013 0.00611 1.40702 47 Ru 0.00015 -0.00404 1.64213 48 Ru 0.00058 -0.00500 -2.37516 49 Ru -0.00051 -0.07441 0.28475 50 Ru -0.00241 -0.02149 -0.40136 51 Ru -0.00336 0.01075 0.04989 52 Ru -0.00299 0.01824 0.04450 53 Ru -0.00065 0.04791 0.17830 54 Ru 0.00077 0.02985 -0.04275 55 Ru 0.00023 0.00335 1.62712 56 Ru 0.00013 0.01029 -2.37231 57 Ru 0.00082 0.05804 0.27916 58 Ru -0.00131 0.08473 -0.30314 59 Ru 0.00181 0.00156 0.06184 60 Ru -0.00344 -0.09845 -0.22767 61 Ru -0.00510 0.03783 0.20597 62 Ru 0.00013 -0.00173 1.65729 63 Ru -0.00010 -0.01046 -2.36784 64 Ru -0.00105 0.00779 0.46972 65 Ru -0.00146 -0.06187 -0.32781 66 Ru -0.00290 0.01234 -0.04645 67 Ru -0.00264 0.11038 -0.23118 68 Ru -0.00592 0.01896 0.13415 69 O -0.01712 -0.08152 0.06711 70 O -0.02705 0.04007 0.14351 71 O 0.03336 -0.07005 0.03277 72 Ti 0.00270 -0.14691 0.44897 73 Ru 0.00017 0.26008 0.09463 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O Ru 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 3.197621 -0.012714 20.177661 ( 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 -0.009977 0.079780 23.319826 ( 0.0000, 0.0000, 0.0000) 9 O 3.199961 0.005577 22.718037 ( 0.0000, 0.0000, 0.0000) 10 O 1.251124 1.558813 21.386258 ( 0.0000, 0.0000, 0.0000) 11 O 5.144196 1.558789 21.382964 ( 0.0000, 0.0000, 0.0000) 12 O -0.001131 -0.014273 25.862697 ( 0.0000, 0.0000, 0.0000) 13 O 4.418673 1.537345 24.662737 ( 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 3.198014 3.117842 20.175140 ( 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 -0.004881 3.105735 23.385041 ( 0.0000, 0.0000, 0.0000) 23 O 3.199912 3.108002 22.728586 ( 0.0000, 0.0000, 0.0000) 24 O 1.238556 4.660149 21.431244 ( 0.0000, 0.0000, 0.0000) 25 O 5.156711 4.661334 21.428955 ( 0.0000, 0.0000, 0.0000) 26 O -0.001132 3.085821 25.686724 ( 0.0000, 0.0000, 0.0000) 27 O 4.419645 4.688594 24.705836 ( 0.0000, 0.0000, 0.0000) 28 O 1.969042 4.688382 24.700822 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197279 6.216084 20.184139 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004201 6.170248 23.395182 ( 0.0000, 0.0000, 0.0000) 38 O 3.197924 6.211964 22.662081 ( 0.0000, 0.0000, 0.0000) 39 O 1.244022 7.768651 21.431897 ( 0.0000, 0.0000, 0.0000) 40 O 5.151495 7.767846 21.429901 ( 0.0000, 0.0000, 0.0000) 41 O -0.002273 6.214460 25.955644 ( 0.0000, 0.0000, 0.0000) 42 O 4.410557 7.766700 24.659334 ( 0.0000, 0.0000, 0.0000) 43 O 1.976790 7.768088 24.653360 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000502 0.005285 21.409593 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198203 1.551972 21.449102 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193834 -0.007147 24.885009 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004793 1.506539 24.644633 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000380 3.105492 21.415590 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198257 4.634298 21.448880 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193657 3.094438 24.865854 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000073 6.213853 21.445495 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198294 7.799979 21.449225 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194538 6.224179 24.488839 ( 0.0000, 0.0000, 0.0000) 69 O 3.191357 3.115019 26.566460 ( 0.0000, 0.0000, 0.0000) 70 O 3.191121 -0.000704 26.576566 ( 0.0000, 0.0000, 0.0000) 71 O 1.968726 1.534368 24.646253 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002330 7.735096 24.948034 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003643 4.677507 24.687968 ( 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 11:39:22 -1.66 +inf -531.755001 4 1 iter: 2 11:40:24 -1.70 -2.27 -573.339251 35 1 iter: 3 11:41:27 -1.99 -1.36 -531.375385 36 1 iter: 4 11:42:28 -2.59 -2.51 -531.284818 4 1 iter: 5 11:43:30 -3.38 -2.73 -531.237771 3 1 iter: 6 11:44:31 -3.74 -3.08 -531.232121 2 1 iter: 7 11:45:32 -4.17 -3.07 -531.229303 3 1 iter: 8 11:46:34 -4.35 -3.04 -531.222699 3 1 iter: 9 11:47:37 -4.57 -3.30 -531.220600 2 1 iter: 10 11:48:39 -4.57 -3.40 -531.220486 3 1 iter: 11 11:49:41 -4.56 -3.34 -531.220702 3 1 iter: 12 11:50:43 -4.83 -3.42 -531.223011 3 1 iter: 13 11:51:45 -5.45 -3.58 -531.219425 3 1 iter: 14 11:52:48 -5.69 -3.85 -531.220016 2 1 iter: 15 11:53:50 -5.74 -3.87 -531.221034 2 1 iter: 16 11:54:51 -6.03 -3.67 -531.220313 2 1 iter: 17 11:55:53 -6.52 -4.03 -531.220278 2 1 iter: 18 11:56:55 -6.42 -4.07 -531.220675 3 1 iter: 19 11:57:57 -6.06 -4.10 -531.219884 2 1 iter: 20 11:58:58 -6.17 -3.99 -531.220036 2 1 iter: 21 12:00:00 -6.56 -4.22 -531.220092 2 1 iter: 22 12:01:02 -6.89 -4.62 -531.220008 2 1 iter: 23 12:02:04 -7.23 -4.67 -531.219857 2 1 iter: 24 12:03:06 -7.47 -4.42 -531.220042 2 1 Converged after 24 iterations. Dipole moment: (-58.087700, -51.984878, -0.313189) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +412.254444 Potential: -576.355877 External: +0.000000 XC: -389.971054 Entropy (-ST): -1.649853 Local: +23.677371 -------------------------- Free energy: -532.044969 Extrapolated: -531.220042 Dipole-layer corrected work functions: 5.684546, 6.634733 eV Fermi level: -6.15964 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.29789 0.53292 0 339 -6.21494 0.42322 0 340 -6.18094 0.36870 0 341 -6.09570 0.23025 1 338 -6.25020 0.47473 1 339 -6.16595 0.34384 1 340 -6.15279 0.32192 1 341 -6.12864 0.28208 No gap Forces in eV/Ang: 0 O 0.00012 0.00776 -0.35512 1 O 0.00015 0.00575 0.49911 2 O -0.45686 0.00178 -0.66070 3 O 0.45652 0.00183 -0.66072 4 O -0.00061 0.17618 -0.08664 5 O 0.00620 -0.02385 0.22880 6 O -0.02939 0.00007 0.00147 7 O 0.02992 0.00004 0.00303 8 O -0.00769 -0.00553 0.06802 9 O -0.00553 -0.03827 0.06800 10 O -0.00515 0.03667 0.07463 11 O 0.00096 0.03593 0.07846 12 O -0.00357 0.10998 0.28391 13 O -0.03604 -0.04650 0.02264 14 O 0.00018 0.00616 -0.29760 15 O -0.00016 -0.00338 0.52189 16 O -0.45984 -0.00466 -0.65975 17 O 0.45978 -0.00464 -0.65973 18 O -0.00324 -0.15283 -0.10557 19 O 0.00338 0.04523 0.26542 20 O -0.03259 0.01410 -0.03658 21 O 0.03246 0.01379 -0.03610 22 O 0.01870 -0.07181 -0.39928 23 O -0.01205 0.04185 0.12752 24 O 0.00336 -0.03564 -0.04128 25 O -0.00771 -0.03866 -0.04472 26 O -0.00309 -0.02798 -0.03982 27 O -0.12504 -0.00329 -0.15920 28 O 0.10891 0.00059 -0.16156 29 O 0.00017 -0.02015 -0.36011 30 O 0.00031 0.00386 0.47581 31 O -0.45471 0.00325 -0.66261 32 O 0.45476 0.00324 -0.66268 33 O -0.00122 -0.00159 -0.08653 34 O 0.00479 -0.03364 0.50274 35 O -0.03030 -0.01884 -0.04075 36 O 0.03010 -0.01874 -0.04065 37 O -0.00469 0.01281 -0.18495 38 O 0.00045 -0.03397 -0.64073 39 O -0.02816 0.01906 -0.02440 40 O 0.02291 0.01615 -0.02834 41 O 0.00832 -0.16080 -0.13404 42 O -0.02288 -0.05484 -0.00193 43 O 0.04608 -0.07960 0.00000 44 O 0.00001 0.00103 1.40877 45 O 0.00001 -0.00487 1.41082 46 O -0.00012 0.00641 1.40830 47 Ru 0.00014 -0.00387 1.64292 48 Ru 0.00047 -0.00535 -2.38365 49 Ru -0.00051 -0.05528 0.26107 50 Ru -0.00222 -0.01803 -0.39953 51 Ru -0.00342 0.01879 0.08596 52 Ru -0.00356 0.03085 0.07572 53 Ru -0.00632 -0.00284 0.16058 54 Ru 0.00332 0.08546 -0.06762 55 Ru 0.00021 0.00332 1.62602 56 Ru 0.00008 0.01104 -2.37225 57 Ru 0.00040 0.03930 0.25561 58 Ru -0.00103 0.08083 -0.30755 59 Ru 0.00247 -0.00529 0.06038 60 Ru -0.00441 -0.08080 -0.23018 61 Ru -0.00136 0.08433 0.17366 62 Ru 0.00013 -0.00185 1.65599 63 Ru -0.00013 -0.01113 -2.36705 64 Ru -0.00094 0.00608 0.45305 65 Ru -0.00138 -0.06060 -0.33536 66 Ru -0.00231 0.01013 -0.04401 67 Ru -0.00337 0.06032 -0.21521 68 Ru -0.00945 -0.01987 0.45495 69 O -0.02612 -0.09569 0.09640 70 O 0.00064 0.02795 0.10998 71 O 0.04058 -0.02222 0.05163 72 Ti -0.00496 -0.12725 0.27022 73 Ru 0.00637 0.26008 0.44151 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O Ru 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 3.197608 -0.009239 20.176120 ( 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 -0.010338 0.079896 23.322067 ( 0.0000, 0.0000, 0.0000) 9 O 3.199812 0.004500 22.719826 ( 0.0000, 0.0000, 0.0000) 10 O 1.250898 1.559973 21.388581 ( 0.0000, 0.0000, 0.0000) 11 O 5.144317 1.559941 21.385357 ( 0.0000, 0.0000, 0.0000) 12 O -0.001203 -0.014232 25.873569 ( 0.0000, 0.0000, 0.0000) 13 O 4.417888 1.535392 24.663185 ( 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 3.197887 3.114848 20.173032 ( 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 -0.004248 3.109546 23.381357 ( 0.0000, 0.0000, 0.0000) 23 O 3.199578 3.110017 22.732653 ( 0.0000, 0.0000, 0.0000) 24 O 1.238437 4.658581 21.430714 ( 0.0000, 0.0000, 0.0000) 25 O 5.156678 4.659709 21.428304 ( 0.0000, 0.0000, 0.0000) 26 O -0.001307 3.085476 25.678400 ( 0.0000, 0.0000, 0.0000) 27 O 4.416850 4.691345 24.709009 ( 0.0000, 0.0000, 0.0000) 28 O 1.971615 4.691261 24.703982 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197248 6.216032 20.182378 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004336 6.167467 23.389555 ( 0.0000, 0.0000, 0.0000) 38 O 3.197920 6.210822 22.641758 ( 0.0000, 0.0000, 0.0000) 39 O 1.243600 7.769616 21.431758 ( 0.0000, 0.0000, 0.0000) 40 O 5.151753 7.768744 21.429644 ( 0.0000, 0.0000, 0.0000) 41 O -0.002161 6.211422 25.952785 ( 0.0000, 0.0000, 0.0000) 42 O 4.409486 7.764480 24.662577 ( 0.0000, 0.0000, 0.0000) 43 O 1.978138 7.765397 24.656276 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000612 0.005741 21.411023 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198114 1.552712 21.451088 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193730 -0.007466 24.889730 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004743 1.505530 24.643573 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000338 3.105738 21.416982 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198139 4.630832 21.443421 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193594 3.095640 24.869991 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000014 6.213763 21.444115 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198196 7.803210 21.443942 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194436 6.224493 24.480239 ( 0.0000, 0.0000, 0.0000) 69 O 3.190731 3.112733 26.570277 ( 0.0000, 0.0000, 0.0000) 70 O 3.190821 0.000357 26.580992 ( 0.0000, 0.0000, 0.0000) 71 O 1.969578 1.532850 24.647474 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002366 7.734588 24.959280 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003628 4.680040 24.685679 ( 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 12:05:33 -2.46 +inf -531.257664 3 1 iter: 2 12:06:36 -3.18 -2.93 -531.300449 3 1 iter: 3 12:07:38 -3.83 -2.76 -531.250952 4 1 iter: 4 12:08:41 -4.00 -3.09 -531.306899 3 1 iter: 5 12:09:44 -4.31 -2.66 -531.247495 3 1 iter: 6 12:10:46 -4.69 -3.32 -531.242995 3 1 iter: 7 12:11:49 -4.85 -3.62 -531.242505 2 1 iter: 8 12:12:51 -5.18 -3.66 -531.242708 2 1 iter: 9 12:13:53 -5.27 -3.73 -531.241593 3 1 iter: 10 12:14:55 -5.22 -3.70 -531.244280 3 1 iter: 11 12:15:57 -5.30 -3.38 -531.246951 3 1 iter: 12 12:16:59 -5.57 -3.42 -531.242643 3 1 iter: 13 12:18:01 -5.89 -4.14 -531.242630 2 1 iter: 14 12:19:03 -6.27 -4.24 -531.242698 2 1 iter: 15 12:20:06 -6.52 -4.31 -531.242517 2 1 iter: 16 12:21:08 -7.02 -4.34 -531.242726 2 1 iter: 17 12:22:10 -6.77 -4.21 -531.243271 2 1 iter: 18 12:23:13 -6.78 -4.00 -531.242565 2 1 iter: 19 12:24:15 -6.95 -4.46 -531.242632 2 1 iter: 20 12:25:17 -6.84 -4.51 -531.242681 2 1 iter: 21 12:26:20 -7.04 -4.80 -531.242613 2 1 iter: 22 12:27:21 -7.50 -4.92 -531.242713 2 1 Converged after 22 iterations. Dipole moment: (-58.084660, -52.278367, -0.310949) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +412.264381 Potential: -576.393358 External: +0.000000 XC: -389.962573 Entropy (-ST): -1.647203 Local: +23.672439 -------------------------- Free energy: -532.066315 Extrapolated: -531.242713 Dipole-layer corrected work functions: 5.684709, 6.628102 eV Fermi level: -6.15641 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.29257 0.53068 0 339 -6.21047 0.42130 0 340 -6.17886 0.37061 0 341 -6.09298 0.23103 1 338 -6.24652 0.47412 1 339 -6.16276 0.34392 1 340 -6.14880 0.32066 1 341 -6.12543 0.28211 No gap Forces in eV/Ang: 0 O 0.00011 0.00769 -0.35588 1 O 0.00014 0.00335 0.49869 2 O -0.45732 0.00180 -0.66084 3 O 0.45701 0.00186 -0.66085 4 O -0.00099 0.17552 -0.08060 5 O 0.00621 -0.01729 0.24240 6 O -0.02570 0.00005 -0.00435 7 O 0.02618 -0.00011 -0.00300 8 O -0.00496 -0.02243 0.09389 9 O -0.00654 -0.03762 0.04468 10 O 0.00134 0.03107 0.07397 11 O -0.00548 0.03070 0.07750 12 O -0.00267 0.09838 0.20822 13 O -0.02763 -0.03275 0.02799 14 O 0.00014 0.00481 -0.29689 15 O -0.00009 -0.00088 0.52185 16 O -0.46036 -0.00490 -0.65977 17 O 0.46031 -0.00489 -0.65975 18 O -0.00289 -0.15329 -0.11145 19 O 0.00308 0.04050 0.26967 20 O -0.03163 0.01346 -0.03540 21 O 0.03144 0.01324 -0.03509 22 O 0.00251 -0.10812 -0.33805 23 O -0.00756 0.02912 0.09304 24 O 0.01348 -0.03154 -0.06640 25 O -0.01684 -0.03678 -0.06942 26 O -0.00086 0.00099 0.04479 27 O -0.07285 -0.03025 -0.20049 28 O 0.07702 -0.02274 -0.18967 29 O 0.00016 -0.01796 -0.35987 30 O 0.00030 0.00431 0.46760 31 O -0.45521 0.00339 -0.66275 32 O 0.45524 0.00339 -0.66282 33 O -0.00191 -0.00297 -0.11615 34 O 0.00480 -0.03215 0.49737 35 O -0.03014 -0.01777 -0.03876 36 O 0.02993 -0.01765 -0.03868 37 O -0.00411 0.02316 -0.08948 38 O -0.00027 -0.03373 -0.27898 39 O -0.02829 0.02795 -0.03648 40 O 0.02221 0.02518 -0.04016 41 O 0.01112 -0.16666 -0.01049 42 O 0.02477 -0.02312 -0.03017 43 O 0.01082 -0.03922 -0.00703 44 O 0.00003 0.00156 1.40882 45 O 0.00003 -0.00568 1.41135 46 O -0.00012 0.00647 1.40884 47 Ru 0.00014 -0.00386 1.64411 48 Ru 0.00039 -0.00586 -2.39022 49 Ru -0.00046 -0.03835 0.24355 50 Ru -0.00207 -0.01633 -0.39702 51 Ru -0.00374 0.01928 0.08837 52 Ru -0.00344 0.02979 0.08179 53 Ru -0.00284 -0.00446 0.11507 54 Ru 0.00338 0.07950 -0.05615 55 Ru 0.00021 0.00331 1.62592 56 Ru 0.00002 0.01232 -2.37440 57 Ru 0.00021 0.02384 0.23236 58 Ru -0.00091 0.07560 -0.31389 59 Ru 0.00154 -0.01116 0.03028 60 Ru -0.00399 -0.06407 -0.18633 61 Ru -0.00009 0.05982 0.13293 62 Ru 0.00013 -0.00167 1.65608 63 Ru -0.00012 -0.01186 -2.36883 64 Ru -0.00089 0.00415 0.43339 65 Ru -0.00134 -0.05812 -0.33810 66 Ru -0.00267 0.00524 -0.03543 67 Ru -0.00292 0.03335 -0.16904 68 Ru -0.00340 -0.02820 0.29122 69 O -0.02335 -0.09833 0.10944 70 O 0.01796 0.01961 0.08986 71 O 0.02592 -0.01191 0.05901 72 Ti -0.00679 -0.02026 0.13371 73 Ru 0.00489 0.18848 0.40314 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O Ru 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 3.197570 -0.001784 20.172686 ( 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 -0.010768 0.079327 23.326809 ( 0.0000, 0.0000, 0.0000) 9 O 3.199505 0.002572 22.722324 ( 0.0000, 0.0000, 0.0000) 10 O 1.250816 1.561717 21.392495 ( 0.0000, 0.0000, 0.0000) 11 O 5.144203 1.561667 21.389421 ( 0.0000, 0.0000, 0.0000) 12 O -0.001328 -0.011969 25.887979 ( 0.0000, 0.0000, 0.0000) 13 O 4.416534 1.532974 24.664309 ( 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 3.197703 3.108395 20.168232 ( 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 -0.003744 3.110130 23.370105 ( 0.0000, 0.0000, 0.0000) 23 O 3.199108 3.112438 22.738289 ( 0.0000, 0.0000, 0.0000) 24 O 1.238720 4.656360 21.428362 ( 0.0000, 0.0000, 0.0000) 25 O 5.156183 4.657286 21.425769 ( 0.0000, 0.0000, 0.0000) 26 O -0.001478 3.085766 25.672619 ( 0.0000, 0.0000, 0.0000) 27 O 4.412966 4.693009 24.707195 ( 0.0000, 0.0000, 0.0000) 28 O 1.975536 4.693282 24.702474 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197168 6.215897 20.177602 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004529 6.165658 23.383184 ( 0.0000, 0.0000, 0.0000) 38 O 3.197903 6.208979 22.619008 ( 0.0000, 0.0000, 0.0000) 39 O 1.242549 7.771328 21.430614 ( 0.0000, 0.0000, 0.0000) 40 O 5.152499 7.770328 21.428299 ( 0.0000, 0.0000, 0.0000) 41 O -0.001776 6.204844 25.951847 ( 0.0000, 0.0000, 0.0000) 42 O 4.409503 7.762196 24.664984 ( 0.0000, 0.0000, 0.0000) 43 O 1.979287 7.762326 24.659005 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000807 0.006663 21.414470 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197950 1.554159 21.455088 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193585 -0.008305 24.896287 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004610 1.506123 24.641276 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000269 3.105757 21.418737 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197934 4.626041 21.434489 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193544 3.098133 24.876259 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000163 6.213614 21.442045 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198035 7.806892 21.435630 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194303 6.223969 24.477328 ( 0.0000, 0.0000, 0.0000) 69 O 3.189594 3.108282 26.576882 ( 0.0000, 0.0000, 0.0000) 70 O 3.191103 0.001703 26.587234 ( 0.0000, 0.0000, 0.0000) 71 O 1.970901 1.531344 24.650099 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002590 7.735242 24.971517 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003524 4.685262 24.691853 ( 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 12:29:50 -2.23 +inf -531.410278 4 1 iter: 2 12:30:52 -2.28 -2.50 -539.943974 4 1 iter: 3 12:31:54 -2.39 -1.65 -531.881950 3 1 iter: 4 12:32:56 -3.07 -2.21 -531.303038 4 1 iter: 5 12:33:57 -3.97 -2.84 -531.282853 3 1 iter: 6 12:34:59 -4.28 -3.12 -531.272459 3 1 iter: 7 12:36:00 -4.56 -3.29 -531.268248 2 1 iter: 8 12:37:03 -4.63 -3.39 -531.273942 3 1 iter: 9 12:38:04 -4.73 -3.23 -531.268767 3 1 iter: 10 12:39:07 -4.99 -3.26 -531.265965 3 1 iter: 11 12:40:09 -5.25 -3.50 -531.267249 3 1 iter: 12 12:41:12 -5.25 -3.57 -531.265904 3 1 iter: 13 12:42:15 -5.21 -3.48 -531.265036 2 1 iter: 14 12:43:16 -5.31 -3.90 -531.265457 2 1 iter: 15 12:44:18 -5.68 -3.92 -531.265439 2 1 iter: 16 12:45:20 -6.24 -3.81 -531.265144 2 1 iter: 17 12:46:21 -6.16 -4.02 -531.266662 3 1 iter: 18 12:47:23 -6.29 -3.89 -531.265531 3 1 iter: 19 12:48:25 -6.65 -4.04 -531.265653 2 1 iter: 20 12:49:27 -6.82 -4.30 -531.265726 2 1 iter: 21 12:50:29 -6.75 -4.30 -531.265802 2 1 iter: 22 12:51:31 -6.74 -4.42 -531.265702 2 1 iter: 23 12:52:33 -6.71 -4.21 -531.266142 2 1 iter: 24 12:53:35 -6.70 -4.25 -531.265530 2 1 iter: 25 12:54:37 -6.88 -4.22 -531.265801 2 1 iter: 26 12:55:39 -7.08 -4.65 -531.265817 2 1 iter: 27 12:56:41 -7.39 -4.92 -531.265823 2 1 iter: 28 12:57:42 -7.92 -4.87 -531.265770 2 1 Converged after 28 iterations. Dipole moment: (-58.078179, -52.988123, -0.306445) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +411.120144 Potential: -575.480240 External: +0.000000 XC: -389.749073 Entropy (-ST): -1.646718 Local: +23.666757 -------------------------- Free energy: -532.089129 Extrapolated: -531.265770 Dipole-layer corrected work functions: 5.683902, 6.613629 eV Fermi level: -6.14877 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.28312 0.52871 0 339 -6.20256 0.42089 0 340 -6.17183 0.37160 0 341 -6.08675 0.23316 1 338 -6.23897 0.47424 1 339 -6.15572 0.34491 1 340 -6.14045 0.31948 1 341 -6.11760 0.28180 No gap Forces in eV/Ang: 0 O 0.00010 0.00610 -0.35535 1 O 0.00012 0.00036 0.49571 2 O -0.45641 0.00199 -0.66058 3 O 0.45614 0.00205 -0.66057 4 O -0.00190 0.13843 -0.05340 5 O 0.00606 -0.00394 0.26775 6 O -0.01725 -0.00011 -0.01708 7 O 0.01764 -0.00041 -0.01604 8 O -0.00180 -0.05748 0.10701 9 O -0.00754 -0.02613 -0.00329 10 O 0.00855 0.01580 0.06951 11 O -0.01413 0.01833 0.06594 12 O 0.00178 0.02535 0.04824 13 O -0.00531 -0.00140 0.03375 14 O 0.00008 0.00380 -0.29524 15 O 0.00003 0.00201 0.51989 16 O -0.45923 -0.00509 -0.65958 17 O 0.45921 -0.00508 -0.65954 18 O -0.00313 -0.12303 -0.09026 19 O 0.00295 0.03221 0.26925 20 O -0.02963 0.01086 -0.03293 21 O 0.02935 0.01070 -0.03289 22 O -0.02431 -0.08133 -0.12570 23 O -0.00542 0.01087 0.03897 24 O 0.02412 -0.01837 -0.09474 25 O -0.02334 -0.02497 -0.09672 26 O -0.00278 0.03633 0.09181 27 O 0.01416 -0.05015 -0.15111 28 O -0.00593 -0.04207 -0.14190 29 O 0.00015 -0.01284 -0.35847 30 O 0.00030 0.00488 0.45638 31 O -0.45437 0.00329 -0.66254 32 O 0.45438 0.00329 -0.66260 33 O -0.00419 -0.00683 -0.12727 34 O 0.00475 -0.02726 0.49180 35 O -0.03047 -0.01437 -0.03490 36 O 0.03022 -0.01417 -0.03490 37 O -0.00259 0.01857 0.07039 38 O -0.00135 0.02536 0.14250 39 O -0.01223 0.03696 -0.04594 40 O 0.00645 0.03496 -0.04856 41 O 0.00842 -0.13914 0.12266 42 O 0.05683 0.00378 -0.01810 43 O -0.04223 0.00537 0.00925 44 O 0.00004 0.00229 1.41381 45 O 0.00007 -0.00686 1.41706 46 O -0.00011 0.00659 1.41347 47 Ru 0.00014 -0.00426 1.64623 48 Ru 0.00028 -0.00647 -2.39132 49 Ru -0.00041 -0.00950 0.22050 50 Ru -0.00180 -0.01624 -0.38887 51 Ru -0.00397 0.01791 0.06460 52 Ru -0.00280 0.02129 0.06733 53 Ru 0.00571 0.00407 0.05498 54 Ru 0.00061 0.05108 -0.00185 55 Ru 0.00019 0.00365 1.62620 56 Ru -0.00009 0.01524 -2.37072 57 Ru -0.00007 -0.00161 0.19438 58 Ru -0.00074 0.06629 -0.32264 59 Ru -0.00111 -0.01059 -0.02492 60 Ru -0.00278 -0.02703 -0.08805 61 Ru 0.00197 -0.00096 0.06794 62 Ru 0.00013 -0.00126 1.65677 63 Ru -0.00009 -0.01401 -2.36428 64 Ru -0.00089 0.00031 0.39783 65 Ru -0.00122 -0.05221 -0.33695 66 Ru -0.00328 -0.01329 -0.01328 67 Ru -0.00266 -0.00537 -0.08078 68 Ru 0.01083 -0.01293 -0.07852 69 O 0.00672 -0.07356 0.07810 70 O 0.02161 0.00386 0.07950 71 O -0.00296 0.00098 0.06787 72 Ti -0.00394 0.15633 0.02180 73 Ru 0.00458 0.04814 0.13248 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O Ru 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 3.197519 0.003726 20.170310 ( 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 -0.010961 0.078015 23.330577 ( 0.0000, 0.0000, 0.0000) 9 O 3.199247 0.001352 22.723230 ( 0.0000, 0.0000, 0.0000) 10 O 1.250946 1.562665 21.395280 ( 0.0000, 0.0000, 0.0000) 11 O 5.143890 1.562657 21.392191 ( 0.0000, 0.0000, 0.0000) 12 O -0.001339 -0.010490 25.894216 ( 0.0000, 0.0000, 0.0000) 13 O 4.415899 1.532076 24.665378 ( 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 3.197575 3.103567 20.164672 ( 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 -0.004007 3.108572 23.363004 ( 0.0000, 0.0000, 0.0000) 23 O 3.198812 3.113527 22.741173 ( 0.0000, 0.0000, 0.0000) 24 O 1.239277 4.655202 21.425668 ( 0.0000, 0.0000, 0.0000) 25 O 5.155562 4.655930 21.422970 ( 0.0000, 0.0000, 0.0000) 26 O -0.001602 3.086530 25.672434 ( 0.0000, 0.0000, 0.0000) 27 O 4.411667 4.692577 24.703372 ( 0.0000, 0.0000, 0.0000) 28 O 1.976930 4.693136 24.698877 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197057 6.215716 20.173400 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004644 6.165516 23.382050 ( 0.0000, 0.0000, 0.0000) 38 O 3.197872 6.208836 22.612477 ( 0.0000, 0.0000, 0.0000) 39 O 1.241917 7.772641 21.429295 ( 0.0000, 0.0000, 0.0000) 40 O 5.152910 7.771554 21.426855 ( 0.0000, 0.0000, 0.0000) 41 O -0.001481 6.199706 25.953627 ( 0.0000, 0.0000, 0.0000) 42 O 4.410494 7.761376 24.665488 ( 0.0000, 0.0000, 0.0000) 43 O 1.978948 7.761217 24.660070 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000955 0.007359 21.417030 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197834 1.555121 21.457874 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193633 -0.008565 24.899845 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004549 1.507495 24.640329 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000263 3.105572 21.418978 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197804 4.623757 21.429368 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193562 3.099165 24.879982 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000280 6.213302 21.441017 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197923 7.808145 21.430879 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194445 6.223500 24.476323 ( 0.0000, 0.0000, 0.0000) 69 O 3.189310 3.105215 26.580749 ( 0.0000, 0.0000, 0.0000) 70 O 3.191581 0.002270 26.591095 ( 0.0000, 0.0000, 0.0000) 71 O 1.971383 1.530843 24.652386 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002747 7.738218 24.976598 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003386 4.688414 24.697361 ( 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 13:00:10 -2.69 +inf -531.825334 3 1 iter: 2 13:01:12 -1.65 -2.19 -589.371503 4 1 iter: 3 13:02:14 -1.90 -1.29 -532.207594 33 1 iter: 4 13:03:16 -2.48 -2.18 -531.340428 3 1 iter: 5 13:04:18 -3.02 -2.86 -531.323816 3 1 iter: 6 13:05:21 -3.51 -2.81 -531.290870 3 1 iter: 7 13:06:23 -3.68 -3.18 -531.275805 3 1 iter: 8 13:07:24 -4.48 -3.25 -531.289364 3 1 iter: 9 13:08:26 -4.62 -3.05 -531.275668 3 1 iter: 10 13:09:27 -4.94 -3.64 -531.275296 3 1 iter: 11 13:10:28 -5.24 -3.63 -531.274288 3 1 iter: 12 13:11:30 -5.44 -3.71 -531.274381 2 1 iter: 13 13:12:32 -5.53 -3.88 -531.273078 3 1 iter: 14 13:13:34 -5.90 -3.95 -531.274710 3 1 iter: 15 13:14:35 -5.77 -3.73 -531.273252 3 1 iter: 16 13:15:36 -6.27 -3.85 -531.273232 2 1 iter: 17 13:16:37 -6.40 -4.07 -531.273175 2 1 iter: 18 13:17:39 -6.75 -4.10 -531.273464 2 1 iter: 19 13:18:40 -6.97 -4.27 -531.273380 2 1 iter: 20 13:19:42 -7.02 -4.46 -531.273599 2 1 iter: 21 13:20:43 -7.30 -4.68 -531.273564 2 1 iter: 22 13:21:44 -7.48 -4.71 -531.273551 2 1 Converged after 22 iterations. Dipole moment: (-58.049584, -53.450546, -0.303131) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +410.181400 Potential: -574.730661 External: +0.000000 XC: -389.571149 Entropy (-ST): -1.647513 Local: +23.670616 -------------------------- Free energy: -532.097308 Extrapolated: -531.273551 Dipole-layer corrected work functions: 5.684679, 6.604352 eV Fermi level: -6.14452 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27860 0.52842 0 339 -6.19817 0.42068 0 340 -6.16798 0.37226 0 341 -6.08327 0.23433 1 338 -6.23406 0.47334 1 339 -6.15105 0.34421 1 340 -6.13571 0.31866 1 341 -6.11331 0.28175 No gap Forces in eV/Ang: 0 O 0.00009 0.00471 -0.35686 1 O 0.00013 -0.00030 0.49138 2 O -0.45742 0.00231 -0.66139 3 O 0.45718 0.00236 -0.66136 4 O -0.00192 0.09181 -0.02166 5 O 0.00581 0.00817 0.28347 6 O -0.01131 -0.00050 -0.03005 7 O 0.01162 -0.00086 -0.02927 8 O 0.00555 -0.08480 0.11113 9 O -0.00815 -0.01695 -0.02896 10 O 0.00722 0.00455 0.06880 11 O -0.01499 0.00884 0.06164 12 O 0.00099 -0.02473 0.02164 13 O 0.00957 0.01186 0.04068 14 O 0.00003 0.00400 -0.29689 15 O 0.00008 0.00273 0.51681 16 O -0.45999 -0.00508 -0.66058 17 O 0.45999 -0.00505 -0.66052 18 O -0.00292 -0.07215 -0.03608 19 O 0.00323 0.02498 0.26232 20 O -0.02836 0.00859 -0.03441 21 O 0.02802 0.00840 -0.03465 22 O -0.00701 -0.05705 -0.00217 23 O -0.00601 -0.00069 0.01591 24 O 0.02457 -0.01162 -0.10628 25 O -0.02119 -0.01686 -0.10749 26 O -0.00327 0.05952 0.06480 27 O 0.03877 -0.04523 -0.09280 28 O -0.03858 -0.03707 -0.09260 29 O 0.00014 -0.00973 -0.35891 30 O 0.00034 0.00516 0.44871 31 O -0.45549 0.00290 -0.66344 32 O 0.45550 0.00291 -0.66348 33 O -0.00514 -0.00746 -0.13664 34 O 0.00460 -0.02440 0.49033 35 O -0.03096 -0.01140 -0.03477 36 O 0.03067 -0.01112 -0.03493 37 O -0.00167 0.00004 0.10411 38 O -0.00141 0.01747 0.21529 39 O 0.00032 0.04116 -0.04476 40 O -0.00582 0.03942 -0.04713 41 O 0.00634 -0.11222 0.13553 42 O 0.05420 0.01182 0.00098 43 O -0.05138 0.01636 0.02468 44 O 0.00004 0.00271 1.41198 45 O 0.00009 -0.00730 1.41553 46 O -0.00010 0.00646 1.41053 47 Ru 0.00014 -0.00475 1.64599 48 Ru 0.00020 -0.00675 -2.39977 49 Ru -0.00041 0.00684 0.20232 50 Ru -0.00165 -0.01901 -0.38591 51 Ru -0.00333 0.01027 0.03919 52 Ru -0.00242 0.01468 0.04181 53 Ru 0.00557 -0.00146 0.02948 54 Ru -0.00234 0.04124 0.03333 55 Ru 0.00018 0.00427 1.62523 56 Ru -0.00014 0.01766 -2.37876 57 Ru -0.00020 -0.01489 0.16279 58 Ru -0.00064 0.06342 -0.33070 59 Ru -0.00329 -0.00269 -0.06172 60 Ru -0.00139 -0.00778 -0.01871 61 Ru 0.00242 -0.02640 0.01262 62 Ru 0.00013 -0.00120 1.65571 63 Ru -0.00011 -0.01611 -2.37095 64 Ru -0.00104 -0.00269 0.36152 65 Ru -0.00110 -0.04862 -0.33685 66 Ru -0.00273 -0.01571 0.00854 67 Ru -0.00310 -0.00807 -0.02234 68 Ru 0.01293 0.00506 -0.21432 69 O 0.02356 -0.05270 0.05277 70 O 0.01388 -0.00452 0.07676 71 O -0.01684 0.00463 0.07744 72 Ti 0.00246 0.16934 0.00322 73 Ru 0.00227 -0.02389 -0.03339 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O Ru 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 3.197421 0.012037 20.167223 ( 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 -0.011068 0.074636 23.337353 ( 0.0000, 0.0000, 0.0000) 9 O 3.198763 -0.000466 22.723830 ( 0.0000, 0.0000, 0.0000) 10 O 1.251160 1.563957 21.400211 ( 0.0000, 0.0000, 0.0000) 11 O 5.143277 1.564096 21.396945 ( 0.0000, 0.0000, 0.0000) 12 O -0.001352 -0.009603 25.903453 ( 0.0000, 0.0000, 0.0000) 13 O 4.415360 1.531028 24.667542 ( 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 3.197351 3.096532 20.160065 ( 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 -0.004168 3.106448 23.355188 ( 0.0000, 0.0000, 0.0000) 23 O 3.198298 3.115022 22.745353 ( 0.0000, 0.0000, 0.0000) 24 O 1.240387 4.653473 21.420344 ( 0.0000, 0.0000, 0.0000) 25 O 5.154443 4.653876 21.417489 ( 0.0000, 0.0000, 0.0000) 26 O -0.001841 3.088491 25.671821 ( 0.0000, 0.0000, 0.0000) 27 O 4.410619 4.691635 24.697843 ( 0.0000, 0.0000, 0.0000) 28 O 1.977980 4.692700 24.693527 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196816 6.215351 20.165592 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004829 6.164725 23.381934 ( 0.0000, 0.0000, 0.0000) 38 O 3.197809 6.208702 22.606118 ( 0.0000, 0.0000, 0.0000) 39 O 1.241215 7.775096 21.426914 ( 0.0000, 0.0000, 0.0000) 40 O 5.153227 7.773865 21.424268 ( 0.0000, 0.0000, 0.0000) 41 O -0.001022 6.191141 25.957246 ( 0.0000, 0.0000, 0.0000) 42 O 4.412424 7.760302 24.666550 ( 0.0000, 0.0000, 0.0000) 43 O 1.977763 7.759858 24.662152 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001201 0.008349 21.420786 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197642 1.556552 21.461912 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193780 -0.008746 24.905242 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004544 1.509906 24.640021 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000330 3.105360 21.417990 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197620 4.620675 21.422610 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193620 3.099785 24.885040 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000476 6.212698 21.439969 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197714 7.809885 21.424396 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194858 6.223282 24.469596 ( 0.0000, 0.0000, 0.0000) 69 O 3.189489 3.100424 26.586372 ( 0.0000, 0.0000, 0.0000) 70 O 3.192273 0.002954 26.597632 ( 0.0000, 0.0000, 0.0000) 71 O 1.971633 1.530085 24.656806 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002822 7.744363 24.984411 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003191 4.692177 24.702225 ( 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 13:24:12 -2.41 +inf -531.396729 3 1 iter: 2 13:25:14 -2.27 -2.51 -543.071912 3 1 iter: 3 13:26:16 -2.40 -1.58 -531.393678 3 1 iter: 4 13:27:18 -3.12 -2.59 -531.330663 4 1 iter: 5 13:28:19 -3.98 -2.74 -531.293032 3 1 iter: 6 13:29:21 -4.21 -3.20 -531.284649 3 1 iter: 7 13:30:22 -4.62 -3.41 -531.282465 2 1 iter: 8 13:31:25 -4.96 -3.46 -531.288756 3 1 iter: 9 13:32:26 -4.99 -3.20 -531.281276 3 1 iter: 10 13:33:27 -5.28 -3.52 -531.280560 2 1 iter: 11 13:34:29 -5.39 -3.65 -531.281456 3 1 iter: 12 13:35:30 -5.51 -3.72 -531.279783 3 1 iter: 13 13:36:32 -5.60 -3.78 -531.279911 2 1 iter: 14 13:37:33 -5.86 -3.76 -531.280325 2 1 iter: 15 13:38:35 -6.12 -4.11 -531.279914 2 1 iter: 16 13:39:36 -6.38 -3.91 -531.279750 2 1 iter: 17 13:40:37 -6.71 -4.11 -531.280163 2 1 iter: 18 13:41:39 -6.90 -4.06 -531.279963 2 1 iter: 19 13:42:40 -6.87 -4.18 -531.280100 2 1 iter: 20 13:43:42 -6.66 -4.11 -531.280766 2 1 iter: 21 13:44:44 -6.90 -4.06 -531.280342 2 1 iter: 22 13:45:45 -7.04 -4.48 -531.280354 2 1 iter: 23 13:46:48 -7.23 -4.45 -531.280585 2 1 iter: 24 13:47:48 -7.09 -4.52 -531.280489 2 1 iter: 25 13:48:51 -7.02 -4.48 -531.280521 2 1 iter: 26 13:49:53 -7.32 -4.83 -531.280543 2 1 iter: 27 13:50:55 -7.48 -4.70 -531.280306 2 1 Converged after 27 iterations. Dipole moment: (-58.023231, -53.941255, -0.300680) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.950268 Potential: -573.741788 External: +0.000000 XC: -389.336306 Entropy (-ST): -1.648537 Local: +23.671789 -------------------------- Free energy: -532.104574 Extrapolated: -531.280306 Dipole-layer corrected work functions: 5.685322, 6.597559 eV Fermi level: -6.14144 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27510 0.52795 0 339 -6.19449 0.41974 0 340 -6.16573 0.37362 0 341 -6.08119 0.23585 1 338 -6.23039 0.47252 1 339 -6.14743 0.34332 1 340 -6.13128 0.31641 1 341 -6.11064 0.28240 No gap Forces in eV/Ang: 0 O 0.00007 0.00331 -0.35729 1 O 0.00017 -0.00080 0.48708 2 O -0.45728 0.00239 -0.66180 3 O 0.45708 0.00244 -0.66175 4 O -0.00104 0.01327 0.05613 5 O 0.00533 0.02508 0.31044 6 O -0.00287 -0.00098 -0.04548 7 O 0.00301 -0.00144 -0.04509 8 O 0.03151 -0.09752 0.05923 9 O -0.00630 0.00095 -0.04889 10 O -0.00758 -0.01787 0.05654 11 O -0.00583 -0.00924 0.04973 12 O -0.00392 -0.03670 -0.00890 13 O 0.02171 0.02908 0.03814 14 O -0.00004 0.00385 -0.29824 15 O 0.00019 0.00255 0.51463 16 O -0.45931 -0.00537 -0.66132 17 O 0.45932 -0.00535 -0.66123 18 O -0.00108 -0.00539 0.05681 19 O 0.00344 0.01479 0.24899 20 O -0.02498 0.00406 -0.03568 21 O 0.02452 0.00381 -0.03640 22 O 0.01621 -0.00711 0.19997 23 O -0.00469 -0.01800 -0.00935 24 O 0.00784 0.01379 -0.08994 25 O -0.00289 0.01379 -0.08283 26 O -0.00284 0.08551 0.05253 27 O 0.04250 -0.02778 -0.02884 28 O -0.04835 -0.02140 -0.04847 29 O 0.00012 -0.00567 -0.35774 30 O 0.00045 0.00642 0.43982 31 O -0.45523 0.00309 -0.66395 32 O 0.45522 0.00308 -0.66397 33 O 0.00022 0.00159 -0.04550 34 O 0.00435 -0.02032 0.48547 35 O -0.03039 -0.00599 -0.03460 36 O 0.03001 -0.00554 -0.03509 37 O -0.00049 -0.01858 0.09862 38 O -0.00128 0.00387 0.20204 39 O 0.01553 0.02842 -0.03121 40 O -0.01807 0.02867 -0.03663 41 O 0.00192 -0.00735 0.11243 42 O 0.02192 0.02402 0.01784 43 O -0.03256 0.02890 0.03296 44 O 0.00007 0.00448 1.41181 45 O 0.00011 -0.00986 1.41638 46 O -0.00008 0.00709 1.40922 47 Ru 0.00013 -0.00493 1.64788 48 Ru 0.00006 -0.00822 -2.40928 49 Ru -0.00051 0.03425 0.18473 50 Ru -0.00130 -0.02753 -0.38100 51 Ru -0.00256 -0.00052 0.02413 52 Ru -0.00352 0.00831 0.01742 53 Ru 0.00353 -0.01303 0.03685 54 Ru -0.00332 0.01902 0.05512 55 Ru 0.00016 0.00390 1.62622 56 Ru -0.00023 0.02078 -2.38662 57 Ru -0.00051 -0.03727 0.13028 58 Ru -0.00035 0.06270 -0.33853 59 Ru -0.00342 0.00108 -0.07310 60 Ru -0.00057 0.01137 0.04549 61 Ru -0.00089 -0.03355 -0.03437 62 Ru 0.00012 -0.00029 1.65607 63 Ru -0.00016 -0.01786 -2.37820 64 Ru -0.00149 -0.00743 0.30972 65 Ru -0.00083 -0.04247 -0.33316 66 Ru -0.00134 -0.00526 0.02177 67 Ru -0.00401 -0.00712 0.02880 68 Ru 0.00743 0.00062 -0.22171 69 O 0.02748 -0.02539 0.01915 70 O -0.00015 -0.01803 0.05645 71 O -0.01905 0.01363 0.07325 72 Ti 0.00790 0.12956 -0.00333 73 Ru -0.00017 -0.05481 -0.13461 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197372 0.014946 20.167237 ( 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 -0.010542 0.071879 23.340356 ( 0.0000, 0.0000, 0.0000) 9 O 3.198505 -0.000995 22.723174 ( 0.0000, 0.0000, 0.0000) 10 O 1.251088 1.564041 21.402704 ( 0.0000, 0.0000, 0.0000) 11 O 5.142991 1.564380 21.399262 ( 0.0000, 0.0000, 0.0000) 12 O -0.001418 -0.009747 25.905803 ( 0.0000, 0.0000, 0.0000) 13 O 4.415572 1.531251 24.668881 ( 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 3.197266 3.094127 20.159572 ( 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 -0.004012 3.105328 23.355971 ( 0.0000, 0.0000, 0.0000) 23 O 3.198064 3.115130 22.746462 ( 0.0000, 0.0000, 0.0000) 24 O 1.240891 4.653250 21.417107 ( 0.0000, 0.0000, 0.0000) 25 O 5.154024 4.653551 21.414335 ( 0.0000, 0.0000, 0.0000) 26 O -0.001961 3.090423 25.673049 ( 0.0000, 0.0000, 0.0000) 27 O 4.411048 4.690623 24.694948 ( 0.0000, 0.0000, 0.0000) 28 O 1.977456 4.691951 24.690350 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196747 6.215267 20.162448 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004900 6.164350 23.383702 ( 0.0000, 0.0000, 0.0000) 38 O 3.197767 6.208840 22.608149 ( 0.0000, 0.0000, 0.0000) 39 O 1.241241 7.776288 21.425604 ( 0.0000, 0.0000, 0.0000) 40 O 5.153042 7.775018 21.422801 ( 0.0000, 0.0000, 0.0000) 41 O -0.000845 6.188179 25.959980 ( 0.0000, 0.0000, 0.0000) 42 O 4.413427 7.760414 24.666832 ( 0.0000, 0.0000, 0.0000) 43 O 1.976806 7.759987 24.663048 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001323 0.008651 21.422459 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197519 1.557127 21.463441 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193899 -0.008818 24.907629 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004597 1.511320 24.640864 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000407 3.105234 21.416440 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197553 4.620084 21.421144 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193623 3.099385 24.886280 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000560 6.212485 21.440025 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197582 7.810113 21.422731 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195122 6.223171 24.465263 ( 0.0000, 0.0000, 0.0000) 69 O 3.190036 3.098454 26.588195 ( 0.0000, 0.0000, 0.0000) 70 O 3.192513 0.002837 26.600473 ( 0.0000, 0.0000, 0.0000) 71 O 1.971379 1.530119 24.659449 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002716 7.748215 24.986574 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003113 4.693122 24.702737 ( 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 13:53:24 -3.09 +inf -531.785720 3 1 iter: 2 13:54:26 -1.85 -2.27 -577.952662 3 1 iter: 3 13:55:28 -2.03 -1.35 -531.384876 3 1 iter: 4 13:56:30 -2.90 -2.70 -531.301948 3 1 iter: 5 13:57:31 -3.34 -3.00 -531.296730 3 1 iter: 6 13:58:33 -3.84 -3.20 -531.288043 3 1 iter: 7 13:59:35 -4.19 -3.47 -531.285817 3 1 iter: 8 14:00:37 -4.59 -3.75 -531.285190 3 1 iter: 9 14:01:39 -4.83 -3.78 -531.286742 2 1 iter: 10 14:02:41 -5.48 -3.59 -531.284700 3 1 iter: 11 14:03:42 -5.63 -3.82 -531.284621 2 1 iter: 12 14:04:44 -5.80 -4.10 -531.284410 2 1 iter: 13 14:05:45 -5.97 -4.03 -531.283862 2 1 iter: 14 14:06:46 -6.28 -4.15 -531.284358 2 1 iter: 15 14:07:47 -6.46 -4.23 -531.284456 2 1 iter: 16 14:08:49 -6.76 -4.21 -531.284132 2 1 iter: 17 14:09:51 -7.09 -4.40 -531.284286 2 1 iter: 18 14:10:52 -7.38 -4.66 -531.284244 2 1 iter: 19 14:11:53 -7.52 -4.59 -531.284233 2 1 Converged after 19 iterations. Dipole moment: (-58.051647, -53.964777, -0.301998) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.410832 Potential: -573.305490 External: +0.000000 XC: -389.240261 Entropy (-ST): -1.648945 Local: +23.675159 -------------------------- Free energy: -532.108705 Extrapolated: -531.284233 Dipole-layer corrected work functions: 5.684076, 6.600312 eV Fermi level: -6.14219 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27584 0.52794 0 339 -6.19526 0.41975 0 340 -6.16631 0.37333 0 341 -6.08217 0.23619 1 338 -6.23181 0.47344 1 339 -6.14851 0.34385 1 340 -6.13131 0.31520 1 341 -6.11177 0.28301 No gap Forces in eV/Ang: 0 O 0.00008 0.00313 -0.35668 1 O 0.00018 0.00011 0.48652 2 O -0.45785 0.00274 -0.66028 3 O 0.45767 0.00280 -0.66022 4 O -0.00098 -0.01555 0.06633 5 O 0.00465 0.03529 0.32319 6 O -0.00021 -0.00099 -0.05074 7 O 0.00026 -0.00146 -0.05056 8 O 0.03656 -0.07848 0.03783 9 O -0.00486 0.00875 -0.04055 10 O -0.01912 -0.02171 0.04977 11 O 0.00729 -0.01513 0.04475 12 O -0.00582 -0.00863 0.00335 13 O 0.01778 0.01843 0.03454 14 O -0.00005 0.00440 -0.29782 15 O 0.00022 0.00157 0.51491 16 O -0.45962 -0.00557 -0.66016 17 O 0.45963 -0.00558 -0.66005 18 O -0.00067 0.01542 0.07091 19 O 0.00332 0.00655 0.23854 20 O -0.02492 0.00107 -0.03705 21 O 0.02445 0.00078 -0.03812 22 O 0.01300 0.01259 0.16639 23 O -0.00379 -0.02417 -0.01646 24 O -0.00985 0.02090 -0.05998 25 O 0.01382 0.01955 -0.04987 26 O -0.00180 0.08292 0.03652 27 O 0.01584 -0.00642 -0.01760 28 O -0.01862 -0.00259 -0.03606 29 O 0.00009 -0.00533 -0.35522 30 O 0.00046 0.00665 0.43866 31 O -0.45574 0.00296 -0.66259 32 O 0.45574 0.00294 -0.66258 33 O 0.00272 0.00602 0.03065 34 O 0.00414 -0.01786 0.48349 35 O -0.03100 -0.00275 -0.03457 36 O 0.03062 -0.00226 -0.03524 37 O -0.00072 -0.02641 0.04202 38 O -0.00050 0.00607 0.05021 39 O 0.01470 0.01494 -0.01935 40 O -0.01644 0.01614 -0.02438 41 O -0.00113 0.05068 0.04607 42 O -0.00852 0.01655 0.02304 43 O 0.00264 0.01738 0.03272 44 O 0.00007 0.00576 1.41715 45 O 0.00009 -0.01078 1.42171 46 O -0.00008 0.00671 1.41393 47 Ru 0.00012 -0.00477 1.65095 48 Ru 0.00000 -0.00807 -2.40285 49 Ru -0.00047 0.03953 0.18736 50 Ru -0.00106 -0.03317 -0.37597 51 Ru -0.00222 -0.00329 0.01988 52 Ru -0.00478 0.00490 0.01241 53 Ru 0.00189 -0.01925 0.04769 54 Ru -0.00034 0.01317 0.06181 55 Ru 0.00015 0.00414 1.62912 56 Ru -0.00026 0.02158 -2.38169 57 Ru -0.00052 -0.04038 0.12717 58 Ru -0.00025 0.06644 -0.33964 59 Ru -0.00189 0.00621 -0.03117 60 Ru 0.00069 0.02069 0.06248 61 Ru -0.00326 -0.01279 -0.01972 62 Ru 0.00011 -0.00057 1.65845 63 Ru -0.00018 -0.01887 -2.37189 64 Ru -0.00150 -0.00952 0.28539 65 Ru -0.00071 -0.04119 -0.32833 66 Ru -0.00043 0.00949 0.02900 67 Ru -0.00323 -0.01054 0.04381 68 Ru 0.00027 0.00106 -0.09871 69 O 0.02369 -0.01500 -0.00658 70 O -0.00150 -0.02491 0.03441 71 O -0.01010 0.00476 0.06305 72 Ti 0.00576 0.03901 0.02084 73 Ru -0.00179 -0.03544 -0.10437 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197315 0.016567 20.168662 ( 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 -0.009417 0.068424 23.343146 ( 0.0000, 0.0000, 0.0000) 9 O 3.198229 -0.001151 22.721936 ( 0.0000, 0.0000, 0.0000) 10 O 1.250578 1.563664 21.405487 ( 0.0000, 0.0000, 0.0000) 11 O 5.143016 1.564268 21.401822 ( 0.0000, 0.0000, 0.0000) 12 O -0.001586 -0.009937 25.907650 ( 0.0000, 0.0000, 0.0000) 13 O 4.416077 1.531684 24.670521 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197190 3.092799 20.160709 ( 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 -0.003708 3.105063 23.359942 ( 0.0000, 0.0000, 0.0000) 23 O 3.197830 3.114724 22.746922 ( 0.0000, 0.0000, 0.0000) 24 O 1.240964 4.653543 21.413752 ( 0.0000, 0.0000, 0.0000) 25 O 5.154087 4.653729 21.411257 ( 0.0000, 0.0000, 0.0000) 26 O -0.002080 3.093378 25.674374 ( 0.0000, 0.0000, 0.0000) 27 O 4.411583 4.689930 24.692632 ( 0.0000, 0.0000, 0.0000) 28 O 1.976843 4.691506 24.687496 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196763 6.215348 20.161269 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004973 6.163392 23.385515 ( 0.0000, 0.0000, 0.0000) 38 O 3.197731 6.209138 22.609968 ( 0.0000, 0.0000, 0.0000) 39 O 1.241549 7.777370 21.424350 ( 0.0000, 0.0000, 0.0000) 40 O 5.152586 7.776102 21.421338 ( 0.0000, 0.0000, 0.0000) 41 O -0.000759 6.187302 25.962306 ( 0.0000, 0.0000, 0.0000) 42 O 4.413813 7.760746 24.667513 ( 0.0000, 0.0000, 0.0000) 43 O 1.976361 7.760357 24.664355 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001455 0.008787 21.424034 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197328 1.557603 21.464743 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194028 -0.009147 24.910445 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004625 1.512571 24.642813 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000493 3.105270 21.414936 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197526 4.620156 21.421383 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193547 3.098855 24.887031 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000626 6.212631 21.440688 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197428 7.810022 21.422431 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195296 6.223158 24.460261 ( 0.0000, 0.0000, 0.0000) 69 O 3.190905 3.096772 26.589139 ( 0.0000, 0.0000, 0.0000) 70 O 3.192659 0.002226 26.603076 ( 0.0000, 0.0000, 0.0000) 71 O 1.971016 1.530129 24.662562 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002537 7.751251 24.988846 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003100 4.693385 24.701057 ( 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 14:14:09 -3.18 +inf -531.291112 2 1 iter: 2 14:15:11 -3.95 -3.33 -531.337018 3 1 iter: 3 14:16:12 -4.24 -2.77 -531.296163 3 1 iter: 4 14:17:13 -4.79 -3.02 -531.290918 3 1 iter: 5 14:18:13 -5.44 -3.59 -531.287770 3 1 iter: 6 14:19:14 -5.43 -3.75 -531.288163 3 1 iter: 7 14:20:16 -5.56 -3.76 -531.287433 2 1 iter: 8 14:21:17 -5.89 -3.92 -531.287782 2 1 iter: 9 14:22:18 -6.10 -3.93 -531.287293 2 1 iter: 10 14:23:19 -5.94 -3.90 -531.287843 2 1 iter: 11 14:24:20 -6.13 -4.16 -531.287083 2 1 iter: 12 14:25:21 -6.39 -4.19 -531.287539 2 1 iter: 13 14:26:22 -7.07 -4.50 -531.287470 2 1 iter: 14 14:27:23 -7.16 -4.42 -531.287698 2 1 iter: 15 14:28:24 -7.77 -4.46 -531.287594 2 1 Converged after 15 iterations. Dipole moment: (-58.111930, -53.814127, -0.303014) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.296841 Potential: -573.231323 External: +0.000000 XC: -389.205676 Entropy (-ST): -1.648769 Local: +23.676948 -------------------------- Free energy: -532.111978 Extrapolated: -531.287594 Dipole-layer corrected work functions: 5.684110, 6.603429 eV Fermi level: -6.14377 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27725 0.52776 0 339 -6.19659 0.41937 0 340 -6.16753 0.37274 0 341 -6.08368 0.23610 1 338 -6.23341 0.47347 1 339 -6.15005 0.34379 1 340 -6.13241 0.31442 1 341 -6.11354 0.28334 No gap Forces in eV/Ang: 0 O 0.00009 0.00325 -0.35725 1 O 0.00018 0.00019 0.48693 2 O -0.45720 0.00292 -0.66019 3 O 0.45705 0.00294 -0.66011 4 O -0.00159 -0.02064 0.04158 5 O 0.00362 0.04317 0.33295 6 O 0.00011 -0.00091 -0.05038 7 O -0.00017 -0.00134 -0.05038 8 O 0.03493 -0.05510 0.03182 9 O -0.00299 0.01155 -0.01671 10 O -0.02524 -0.01377 0.04993 11 O 0.01742 -0.01138 0.04727 12 O -0.00823 0.02224 0.02882 13 O 0.00634 0.00113 0.03057 14 O -0.00007 0.00577 -0.29838 15 O 0.00021 0.00097 0.51603 16 O -0.45890 -0.00549 -0.66011 17 O 0.45894 -0.00547 -0.65996 18 O -0.00074 0.02034 0.05065 19 O 0.00309 -0.00262 0.23183 20 O -0.02520 -0.00087 -0.03721 21 O 0.02476 -0.00109 -0.03854 22 O 0.00149 0.01008 0.04974 23 O -0.00322 -0.02145 -0.00584 24 O -0.02121 0.01893 -0.02068 25 O 0.02091 0.01758 -0.01372 26 O -0.00053 0.06622 0.04650 27 O -0.01269 0.01008 -0.02468 28 O 0.01171 0.00602 -0.03458 29 O 0.00004 -0.00642 -0.35456 30 O 0.00042 0.00716 0.43838 31 O -0.45502 0.00273 -0.66237 32 O 0.45504 0.00274 -0.66235 33 O 0.00355 0.00724 0.05745 34 O 0.00394 -0.01351 0.48050 35 O -0.03139 -0.00067 -0.03406 36 O 0.03102 -0.00027 -0.03479 37 O -0.00106 -0.02418 -0.02149 38 O 0.00027 0.00720 -0.06891 39 O 0.00695 0.00210 -0.00499 40 O -0.00800 0.00428 -0.00581 41 O -0.00287 0.06511 -0.01203 42 O -0.02354 0.00889 0.01893 43 O 0.02726 0.00740 0.02598 44 O 0.00007 0.00616 1.41506 45 O 0.00005 -0.01117 1.41958 46 O -0.00007 0.00666 1.41142 47 Ru 0.00011 -0.00512 1.64910 48 Ru -0.00005 -0.00813 -2.40212 49 Ru -0.00042 0.04275 0.20108 50 Ru -0.00071 -0.03973 -0.37266 51 Ru -0.00137 -0.01174 0.02034 52 Ru -0.00498 -0.00138 0.00443 53 Ru 0.00284 -0.00982 0.03140 54 Ru 0.00433 0.00388 0.04573 55 Ru 0.00013 0.00462 1.62761 56 Ru -0.00025 0.02232 -2.38267 57 Ru -0.00052 -0.04179 0.13994 58 Ru -0.00014 0.07202 -0.34087 59 Ru -0.00032 0.00611 0.02987 60 Ru 0.00135 0.01497 0.04473 61 Ru -0.00289 0.01110 -0.01768 62 Ru 0.00010 -0.00059 1.65629 63 Ru -0.00021 -0.01954 -2.37215 64 Ru -0.00144 -0.01112 0.28123 65 Ru -0.00052 -0.04032 -0.32463 66 Ru 0.00027 0.02594 0.01133 67 Ru -0.00153 -0.00195 0.03479 68 Ru -0.00409 -0.00063 0.05267 69 O 0.01819 -0.00718 -0.00961 70 O 0.00015 -0.02534 0.03832 71 O 0.00368 -0.00580 0.05307 72 Ti 0.00170 -0.02603 0.02591 73 Ru -0.00170 0.01242 -0.01076 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197242 0.017885 20.169945 ( 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 -0.008118 0.065077 23.345982 ( 0.0000, 0.0000, 0.0000) 9 O 3.197971 -0.001189 22.720975 ( 0.0000, 0.0000, 0.0000) 10 O 1.249839 1.563314 21.408482 ( 0.0000, 0.0000, 0.0000) 11 O 5.143295 1.564127 21.404624 ( 0.0000, 0.0000, 0.0000) 12 O -0.001843 -0.009531 25.910035 ( 0.0000, 0.0000, 0.0000) 13 O 4.416434 1.531871 24.672237 ( 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 3.197113 3.091776 20.161863 ( 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 -0.003538 3.104824 23.362367 ( 0.0000, 0.0000, 0.0000) 23 O 3.197590 3.114215 22.747457 ( 0.0000, 0.0000, 0.0000) 24 O 1.240720 4.653910 21.410963 ( 0.0000, 0.0000, 0.0000) 25 O 5.154396 4.653982 21.408735 ( 0.0000, 0.0000, 0.0000) 26 O -0.002179 3.096509 25.676118 ( 0.0000, 0.0000, 0.0000) 27 O 4.411584 4.689602 24.690284 ( 0.0000, 0.0000, 0.0000) 28 O 1.976776 4.691277 24.684676 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196816 6.215495 20.160875 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005051 6.162360 23.386186 ( 0.0000, 0.0000, 0.0000) 38 O 3.197709 6.209432 22.609484 ( 0.0000, 0.0000, 0.0000) 39 O 1.241785 7.778252 21.423322 ( 0.0000, 0.0000, 0.0000) 40 O 5.152212 7.777014 21.420162 ( 0.0000, 0.0000, 0.0000) 41 O -0.000720 6.187183 25.963826 ( 0.0000, 0.0000, 0.0000) 42 O 4.413811 7.761046 24.668328 ( 0.0000, 0.0000, 0.0000) 43 O 1.976477 7.760628 24.665768 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001577 0.008714 21.425670 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197108 1.557970 21.465921 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194175 -0.009510 24.913081 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004556 1.513561 24.644732 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000554 3.105370 21.414559 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197518 4.620189 21.421729 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193459 3.098805 24.887527 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000677 6.213158 21.441142 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197293 7.810095 21.422327 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195362 6.223093 24.457773 ( 0.0000, 0.0000, 0.0000) 69 O 3.191763 3.095247 26.590020 ( 0.0000, 0.0000, 0.0000) 70 O 3.192818 0.001457 26.605899 ( 0.0000, 0.0000, 0.0000) 71 O 1.970901 1.529977 24.665757 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002413 7.753156 24.991201 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003104 4.694145 24.700450 ( 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 14:30:39 -3.37 +inf -531.321815 3 1 iter: 2 14:31:40 -2.79 -2.76 -535.745194 3 1 iter: 3 14:32:41 -2.92 -1.79 -531.302938 3 1 iter: 4 14:33:43 -3.79 -3.17 -531.293971 3 1 iter: 5 14:34:44 -4.43 -3.30 -531.292685 3 1 iter: 6 14:35:45 -4.73 -3.64 -531.289746 3 1 iter: 7 14:36:46 -5.22 -3.82 -531.289341 2 1 iter: 8 14:37:48 -5.64 -3.91 -531.290587 3 1 iter: 9 14:38:50 -5.71 -3.70 -531.288950 2 1 iter: 10 14:39:51 -6.16 -3.95 -531.289194 2 1 iter: 11 14:40:51 -6.26 -4.05 -531.289400 2 1 iter: 12 14:41:53 -6.36 -4.19 -531.288647 3 1 iter: 13 14:42:54 -6.47 -4.20 -531.288862 2 1 iter: 14 14:43:55 -6.72 -4.31 -531.288998 2 1 iter: 15 14:44:56 -7.05 -4.54 -531.288947 2 1 iter: 16 14:45:57 -7.32 -4.43 -531.289089 2 1 iter: 17 14:46:59 -7.22 -4.31 -531.289152 2 1 iter: 18 14:48:00 -7.65 -4.68 -531.288964 2 1 Converged after 18 iterations. Dipole moment: (-58.171773, -53.673030, -0.303480) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.943758 Potential: -572.940189 External: +0.000000 XC: -389.142528 Entropy (-ST): -1.649455 Local: +23.674724 -------------------------- Free energy: -532.113691 Extrapolated: -531.288964 Dipole-layer corrected work functions: 5.684203, 6.604935 eV Fermi level: -6.14457 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27799 0.52769 0 339 -6.19746 0.41949 0 340 -6.16786 0.37198 0 341 -6.08433 0.23587 1 338 -6.23396 0.47313 1 339 -6.15058 0.34334 1 340 -6.13323 0.31445 1 341 -6.11436 0.28337 No gap Forces in eV/Ang: 0 O 0.00012 0.00356 -0.35748 1 O 0.00020 0.00038 0.48751 2 O -0.45786 0.00300 -0.65966 3 O 0.45775 0.00300 -0.65957 4 O -0.00204 -0.02561 0.02135 5 O 0.00258 0.04886 0.34599 6 O -0.00073 -0.00095 -0.05058 7 O 0.00056 -0.00128 -0.05077 8 O 0.02329 -0.02425 0.02844 9 O -0.00180 0.01012 0.00448 10 O -0.02429 -0.01216 0.03860 11 O 0.01967 -0.01118 0.03874 12 O -0.00835 0.03365 0.02843 13 O 0.00299 -0.00900 0.02527 14 O -0.00007 0.00651 -0.29939 15 O 0.00021 0.00040 0.51692 16 O -0.45955 -0.00558 -0.65972 17 O 0.45961 -0.00556 -0.65956 18 O -0.00053 0.02659 0.02772 19 O 0.00293 -0.00901 0.23359 20 O -0.02621 -0.00192 -0.03609 21 O 0.02577 -0.00204 -0.03753 22 O -0.00414 0.01194 0.00056 23 O -0.00201 -0.01543 0.00117 24 O -0.02691 0.01451 0.00943 25 O 0.02223 0.01451 0.01281 26 O -0.00002 0.03800 0.02565 27 O -0.01923 0.01797 -0.02331 28 O 0.01846 0.00391 -0.02566 29 O -0.00001 -0.00673 -0.35363 30 O 0.00038 0.00762 0.43854 31 O -0.45565 0.00277 -0.66188 32 O 0.45568 0.00278 -0.66184 33 O 0.00321 0.00614 0.06063 34 O 0.00379 -0.00965 0.47909 35 O -0.03244 0.00077 -0.03288 36 O 0.03208 0.00102 -0.03367 37 O 0.00006 -0.01340 -0.05341 38 O 0.00033 0.00567 -0.08555 39 O 0.00246 -0.00573 0.00664 40 O -0.00208 -0.00328 0.01101 41 O -0.00350 0.07047 -0.03622 42 O -0.02240 0.00392 0.01268 43 O 0.03094 0.00357 0.01615 44 O 0.00007 0.00667 1.41264 45 O 0.00001 -0.01172 1.41724 46 O -0.00006 0.00660 1.40889 47 Ru 0.00010 -0.00510 1.65111 48 Ru -0.00010 -0.00833 -2.40201 49 Ru -0.00042 0.04639 0.20967 50 Ru -0.00044 -0.04516 -0.36873 51 Ru 0.00078 -0.01325 0.02026 52 Ru -0.00458 -0.00842 -0.00140 53 Ru 0.00353 -0.00279 0.04166 54 Ru 0.00733 0.00853 0.04231 55 Ru 0.00011 0.00474 1.62963 56 Ru -0.00024 0.02281 -2.38372 57 Ru -0.00053 -0.04396 0.14921 58 Ru -0.00005 0.07579 -0.33827 59 Ru -0.00045 0.00885 0.03651 60 Ru 0.00090 0.00146 0.02168 61 Ru 0.00045 0.01145 -0.01119 62 Ru 0.00009 -0.00059 1.65764 63 Ru -0.00023 -0.01978 -2.37268 64 Ru -0.00137 -0.01255 0.28237 65 Ru -0.00035 -0.03922 -0.32123 66 Ru 0.00049 0.02258 -0.01126 67 Ru -0.00090 0.01723 0.02279 68 Ru -0.00423 0.00732 0.08375 69 O 0.01095 -0.00051 -0.01725 70 O 0.00191 -0.02359 0.01995 71 O 0.00603 -0.00915 0.04311 72 Ti 0.00064 -0.02589 0.02387 73 Ru -0.00220 0.01498 0.01525 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197122 0.018884 20.171552 ( 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 -0.006396 0.061228 23.349670 ( 0.0000, 0.0000, 0.0000) 9 O 3.197661 -0.001099 22.720201 ( 0.0000, 0.0000, 0.0000) 10 O 1.248617 1.562743 21.412408 ( 0.0000, 0.0000, 0.0000) 11 O 5.143951 1.563796 21.408367 ( 0.0000, 0.0000, 0.0000) 12 O -0.002275 -0.008511 25.913423 ( 0.0000, 0.0000, 0.0000) 13 O 4.416855 1.531798 24.674535 ( 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 3.197017 3.091151 20.163401 ( 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 -0.003432 3.104981 23.364851 ( 0.0000, 0.0000, 0.0000) 23 O 3.197294 3.113494 22.748213 ( 0.0000, 0.0000, 0.0000) 24 O 1.239936 4.654477 21.408288 ( 0.0000, 0.0000, 0.0000) 25 O 5.155126 4.654439 21.406376 ( 0.0000, 0.0000, 0.0000) 26 O -0.002288 3.100413 25.677970 ( 0.0000, 0.0000, 0.0000) 27 O 4.411202 4.689730 24.687591 ( 0.0000, 0.0000, 0.0000) 28 O 1.977070 4.691179 24.681485 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196925 6.215751 20.161409 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005125 6.160973 23.385669 ( 0.0000, 0.0000, 0.0000) 38 O 3.197689 6.209781 22.607165 ( 0.0000, 0.0000, 0.0000) 39 O 1.242055 7.779107 21.422406 ( 0.0000, 0.0000, 0.0000) 40 O 5.151806 7.777946 21.419205 ( 0.0000, 0.0000, 0.0000) 41 O -0.000739 6.188286 25.964802 ( 0.0000, 0.0000, 0.0000) 42 O 4.413449 7.761372 24.669560 ( 0.0000, 0.0000, 0.0000) 43 O 1.977157 7.760927 24.667679 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001680 0.008399 21.427834 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196789 1.558178 21.467187 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194403 -0.009945 24.916919 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004327 1.514724 24.647566 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000635 3.105682 21.414755 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197516 4.619998 21.422214 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193405 3.098910 24.887926 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000724 6.214057 21.441193 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197129 7.810786 21.422443 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195367 6.223248 24.455705 ( 0.0000, 0.0000, 0.0000) 69 O 3.192822 3.093577 26.590771 ( 0.0000, 0.0000, 0.0000) 70 O 3.193032 0.000239 26.609314 ( 0.0000, 0.0000, 0.0000) 71 O 1.970890 1.529596 24.669985 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002266 7.755072 24.994430 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003158 4.695035 24.699675 ( 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 14:50:15 -3.19 +inf -531.318289 2 1 iter: 2 14:51:17 -3.06 -2.90 -533.645091 3 1 iter: 3 14:52:18 -3.28 -1.87 -531.311146 3 1 iter: 4 14:53:20 -3.88 -3.02 -531.290982 3 1 iter: 5 14:54:21 -4.44 -3.58 -531.292165 3 1 iter: 6 14:55:22 -5.09 -3.76 -531.290262 3 1 iter: 7 14:56:23 -5.33 -3.86 -531.290021 2 1 iter: 8 14:57:24 -5.61 -3.96 -531.291241 2 1 iter: 9 14:58:26 -6.06 -3.80 -531.290657 2 1 iter: 10 14:59:27 -6.16 -3.85 -531.290761 2 1 iter: 11 15:00:28 -6.22 -4.00 -531.290728 2 1 iter: 12 15:01:29 -6.16 -4.29 -531.290260 2 1 iter: 13 15:02:31 -6.82 -4.27 -531.290647 2 1 iter: 14 15:03:32 -7.04 -4.45 -531.290477 2 1 iter: 15 15:04:33 -7.30 -4.35 -531.290634 2 1 iter: 16 15:05:35 -7.10 -4.60 -531.290897 2 1 iter: 17 15:06:36 -7.43 -4.24 -531.290674 2 1 Converged after 17 iterations. Dipole moment: (-58.243850, -53.476820, -0.303782) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.644320 Potential: -572.701052 External: +0.000000 XC: -389.082388 Entropy (-ST): -1.649577 Local: +23.673234 -------------------------- Free energy: -532.115463 Extrapolated: -531.290674 Dipole-layer corrected work functions: 5.684334, 6.605982 eV Fermi level: -6.14516 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27801 0.52706 0 339 -6.19802 0.41944 0 340 -6.16758 0.37054 0 341 -6.08502 0.23601 1 338 -6.23453 0.47310 1 339 -6.15125 0.34349 1 340 -6.13381 0.31444 1 341 -6.11478 0.28308 No gap Forces in eV/Ang: 0 O 0.00015 0.00392 -0.35815 1 O 0.00022 -0.00018 0.48951 2 O -0.45761 0.00312 -0.66012 3 O 0.45754 0.00311 -0.66002 4 O -0.00256 -0.02003 -0.00421 5 O 0.00129 0.05419 0.36310 6 O -0.00124 -0.00081 -0.04951 7 O 0.00096 -0.00098 -0.04994 8 O 0.00728 -0.00216 0.03191 9 O -0.00119 0.00787 0.02336 10 O -0.01800 -0.00870 0.02113 11 O 0.01921 -0.01015 0.03257 12 O -0.00604 0.04098 0.03657 13 O 0.00316 -0.01754 0.01675 14 O -0.00009 0.00715 -0.30018 15 O 0.00022 0.00063 0.51889 16 O -0.45932 -0.00540 -0.66028 17 O 0.45940 -0.00539 -0.66010 18 O -0.00071 0.02255 0.00069 19 O 0.00278 -0.01691 0.24180 20 O -0.02699 -0.00235 -0.03466 21 O 0.02656 -0.00229 -0.03620 22 O -0.00861 0.00771 -0.02980 23 O -0.00061 -0.01006 0.01012 24 O -0.02012 0.00956 0.03137 25 O 0.01274 0.01011 0.03389 26 O -0.00053 0.01028 0.01963 27 O -0.01754 0.02069 -0.02047 28 O 0.01750 0.00125 -0.01437 29 O -0.00006 -0.00695 -0.35302 30 O 0.00030 0.00792 0.43901 31 O -0.45536 0.00248 -0.66237 32 O 0.45541 0.00252 -0.66231 33 O 0.00181 0.00501 0.03897 34 O 0.00354 -0.00380 0.47416 35 O -0.03298 0.00161 -0.03136 36 O 0.03265 0.00159 -0.03222 37 O 0.00161 -0.00474 -0.05998 38 O -0.00004 0.00349 -0.04315 39 O -0.00030 -0.01009 0.01588 40 O 0.00148 -0.00692 0.02532 41 O -0.00279 0.04726 -0.04265 42 O -0.01331 0.00167 0.00724 43 O 0.02313 0.00383 0.00806 44 O 0.00007 0.00659 1.41382 45 O -0.00003 -0.01159 1.41848 46 O -0.00003 0.00640 1.41004 47 Ru 0.00009 -0.00543 1.64977 48 Ru -0.00015 -0.00843 -2.40026 49 Ru -0.00043 0.04913 0.21977 50 Ru -0.00012 -0.04946 -0.36139 51 Ru 0.00224 -0.00930 0.02302 52 Ru -0.00260 -0.01030 -0.00216 53 Ru 0.00510 0.00661 0.03307 54 Ru 0.00832 0.00245 0.02702 55 Ru 0.00009 0.00536 1.62808 56 Ru -0.00024 0.02336 -2.38312 57 Ru -0.00053 -0.04503 0.16121 58 Ru 0.00004 0.07815 -0.33407 59 Ru -0.00171 0.00616 0.04548 60 Ru -0.00047 -0.00020 0.00066 61 Ru 0.00409 0.01345 0.00148 62 Ru 0.00006 -0.00068 1.65566 63 Ru -0.00025 -0.02013 -2.37170 64 Ru -0.00116 -0.01410 0.29114 65 Ru -0.00015 -0.03771 -0.31631 66 Ru 0.00005 0.01190 -0.02941 67 Ru 0.00058 0.01450 0.01482 68 Ru -0.00321 0.01126 0.08057 69 O 0.00381 0.00731 -0.02381 70 O 0.00530 -0.01915 0.02488 71 O 0.00376 -0.00849 0.03654 72 Ti 0.00007 -0.00368 0.00649 73 Ru -0.00230 0.02917 0.03906 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196926 0.019927 20.173121 ( 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 -0.004339 0.056647 23.354852 ( 0.0000, 0.0000, 0.0000) 9 O 3.197262 -0.000897 22.719816 ( 0.0000, 0.0000, 0.0000) 10 O 1.246914 1.561932 21.417388 ( 0.0000, 0.0000, 0.0000) 11 O 5.145045 1.563229 21.413452 ( 0.0000, 0.0000, 0.0000) 12 O -0.002877 -0.006473 25.918244 ( 0.0000, 0.0000, 0.0000) 13 O 4.417428 1.531364 24.677552 ( 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 3.196886 3.090648 20.164958 ( 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 -0.003479 3.105072 23.366927 ( 0.0000, 0.0000, 0.0000) 23 O 3.196931 3.112473 22.749387 ( 0.0000, 0.0000, 0.0000) 24 O 1.238757 4.655273 21.405674 ( 0.0000, 0.0000, 0.0000) 25 O 5.156094 4.655112 21.404188 ( 0.0000, 0.0000, 0.0000) 26 O -0.002439 3.105161 25.680745 ( 0.0000, 0.0000, 0.0000) 27 O 4.410481 4.690176 24.683859 ( 0.0000, 0.0000, 0.0000) 28 O 1.977680 4.690986 24.677330 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197070 6.216132 20.162309 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005168 6.159372 23.384116 ( 0.0000, 0.0000, 0.0000) 38 O 3.197659 6.210230 22.604316 ( 0.0000, 0.0000, 0.0000) 39 O 1.242354 7.779973 21.421602 ( 0.0000, 0.0000, 0.0000) 40 O 5.151365 7.778966 21.418560 ( 0.0000, 0.0000, 0.0000) 41 O -0.000791 6.190087 25.965506 ( 0.0000, 0.0000, 0.0000) 42 O 4.412946 7.761820 24.671125 ( 0.0000, 0.0000, 0.0000) 43 O 1.978225 7.761395 24.670073 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001755 0.007924 21.430935 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196378 1.558274 21.468752 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194781 -0.010352 24.921991 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003903 1.516129 24.651277 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000780 3.106137 21.415812 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197488 4.619753 21.422626 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193448 3.099330 24.888492 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000789 6.215194 21.440588 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196954 7.811789 21.422790 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195334 6.223630 24.454617 ( 0.0000, 0.0000, 0.0000) 69 O 3.194107 3.091718 26.591317 ( 0.0000, 0.0000, 0.0000) 70 O 3.193432 -0.001531 26.614057 ( 0.0000, 0.0000, 0.0000) 71 O 1.970907 1.529050 24.675753 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002092 7.757798 24.998124 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003262 4.696643 24.699703 ( 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 15:08:51 -2.99 +inf -531.297607 3 1 iter: 2 15:09:53 -3.15 -2.98 -532.268174 4 1 iter: 3 15:10:55 -3.31 -2.13 -531.388238 3 1 iter: 4 15:11:56 -3.89 -2.61 -531.294529 3 1 iter: 5 15:12:58 -4.85 -3.37 -531.293036 3 1 iter: 6 15:13:58 -5.32 -3.72 -531.291508 2 1 iter: 7 15:15:00 -5.68 -3.76 -531.291504 2 1 iter: 8 15:16:02 -5.62 -3.84 -531.292569 3 1 iter: 9 15:17:04 -5.89 -3.77 -531.291720 2 1 iter: 10 15:18:05 -6.13 -3.83 -531.291175 3 1 iter: 11 15:19:06 -6.26 -3.94 -531.292266 3 1 iter: 12 15:20:08 -6.17 -3.89 -531.291339 2 1 iter: 13 15:21:09 -6.25 -4.11 -531.291487 2 1 iter: 14 15:22:11 -6.69 -4.45 -531.291550 2 1 iter: 15 15:23:12 -6.87 -4.48 -531.291566 2 1 iter: 16 15:24:13 -7.18 -4.30 -531.291385 2 1 iter: 17 15:25:14 -7.25 -4.51 -531.291987 2 1 iter: 18 15:26:15 -7.30 -4.28 -531.291600 2 1 iter: 19 15:27:16 -7.72 -4.58 -531.291640 2 1 Converged after 19 iterations. Dipole moment: (-58.319292, -53.267801, -0.303407) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.158439 Potential: -572.305585 External: +0.000000 XC: -388.989268 Entropy (-ST): -1.650404 Local: +23.669977 -------------------------- Free energy: -532.116842 Extrapolated: -531.291640 Dipole-layer corrected work functions: 5.684072, 6.604583 eV Fermi level: -6.14433 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27668 0.52651 0 339 -6.19734 0.41967 0 340 -6.16566 0.36876 0 341 -6.08428 0.23615 1 338 -6.23367 0.47306 1 339 -6.15057 0.34374 1 340 -6.13314 0.31470 1 341 -6.11369 0.28266 No gap Forces in eV/Ang: 0 O 0.00017 0.00451 -0.35906 1 O 0.00029 -0.00072 0.49108 2 O -0.45740 0.00327 -0.65958 3 O 0.45738 0.00323 -0.65947 4 O -0.00156 -0.01483 -0.03435 5 O -0.00039 0.05997 0.39111 6 O -0.00193 -0.00054 -0.04841 7 O 0.00154 -0.00048 -0.04930 8 O -0.01124 0.02790 0.02286 9 O 0.00050 0.00328 0.04799 10 O 0.00533 0.00333 -0.02523 11 O 0.01075 -0.00888 0.00206 12 O 0.00018 0.02143 0.02534 13 O 0.00264 -0.02085 0.00439 14 O -0.00010 0.00748 -0.30090 15 O 0.00026 0.00099 0.51994 16 O -0.45916 -0.00527 -0.65990 17 O 0.45925 -0.00526 -0.65970 18 O -0.00011 0.01480 -0.03030 19 O 0.00233 -0.02618 0.25619 20 O -0.02841 -0.00268 -0.03288 21 O 0.02800 -0.00237 -0.03460 22 O -0.01025 0.00505 -0.03516 23 O 0.00200 0.00052 0.01143 24 O 0.00512 -0.00112 0.06057 25 O -0.01260 0.00101 0.05875 26 O 0.00393 -0.03738 -0.01259 27 O -0.00237 0.01921 0.00347 28 O 0.00695 0.00067 0.02373 29 O -0.00011 -0.00680 -0.35237 30 O 0.00020 0.00812 0.43946 31 O -0.45514 0.00221 -0.66189 32 O 0.45521 0.00227 -0.66181 33 O -0.00002 0.00343 0.00879 34 O 0.00299 0.00373 0.46416 35 O -0.03425 0.00248 -0.02945 36 O 0.03395 0.00208 -0.03051 37 O 0.00323 0.01574 -0.04454 38 O -0.00072 0.00473 0.01848 39 O -0.00211 -0.01573 0.02627 40 O 0.00334 -0.01195 0.03898 41 O -0.00123 0.01677 -0.04448 42 O 0.00526 -0.00227 0.00169 43 O 0.00009 0.00097 -0.00400 44 O 0.00005 0.00659 1.41331 45 O -0.00008 -0.01155 1.41796 46 O -0.00001 0.00614 1.40979 47 Ru 0.00007 -0.00564 1.65075 48 Ru -0.00021 -0.00859 -2.39789 49 Ru -0.00056 0.05142 0.22954 50 Ru 0.00023 -0.05314 -0.35258 51 Ru 0.00230 -0.00384 0.02684 52 Ru 0.00056 -0.00675 -0.00311 53 Ru 0.00720 0.01697 0.03237 54 Ru 0.00647 0.00326 0.01279 55 Ru 0.00006 0.00593 1.62870 56 Ru -0.00024 0.02377 -2.38123 57 Ru -0.00058 -0.04578 0.17287 58 Ru 0.00014 0.07761 -0.33301 59 Ru -0.00297 0.00162 0.04402 60 Ru -0.00265 -0.00070 -0.01677 61 Ru 0.00729 0.00891 -0.00870 62 Ru 0.00003 -0.00078 1.65583 63 Ru -0.00028 -0.02025 -2.36966 64 Ru -0.00091 -0.01547 0.30132 65 Ru 0.00008 -0.03433 -0.31277 66 Ru -0.00106 -0.00083 -0.03634 67 Ru 0.00203 0.00661 0.00489 68 Ru -0.00176 0.01478 0.04172 69 O -0.00504 0.02274 -0.01670 70 O 0.00674 -0.00939 0.01707 71 O -0.00102 -0.00176 0.01473 72 Ti -0.00059 0.03704 -0.00906 73 Ru -0.00192 0.03195 0.02926 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196918 0.018902 20.172684 ( 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 -0.004624 0.057707 23.354346 ( 0.0000, 0.0000, 0.0000) 9 O 3.197339 -0.000697 22.720568 ( 0.0000, 0.0000, 0.0000) 10 O 1.247020 1.561923 21.416358 ( 0.0000, 0.0000, 0.0000) 11 O 5.145240 1.563014 21.412825 ( 0.0000, 0.0000, 0.0000) 12 O -0.002857 -0.006199 25.917695 ( 0.0000, 0.0000, 0.0000) 13 O 4.417431 1.531098 24.677248 ( 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 3.196909 3.091551 20.164735 ( 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 -0.003647 3.105309 23.366392 ( 0.0000, 0.0000, 0.0000) 23 O 3.197024 3.112408 22.749166 ( 0.0000, 0.0000, 0.0000) 24 O 1.238712 4.655347 21.407306 ( 0.0000, 0.0000, 0.0000) 25 O 5.156020 4.655250 21.405772 ( 0.0000, 0.0000, 0.0000) 26 O -0.002356 3.104192 25.680501 ( 0.0000, 0.0000, 0.0000) 27 O 4.410430 4.690606 24.684616 ( 0.0000, 0.0000, 0.0000) 28 O 1.977797 4.691093 24.678415 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197085 6.216194 20.163154 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005101 6.159760 23.383267 ( 0.0000, 0.0000, 0.0000) 38 O 3.197659 6.210259 22.604693 ( 0.0000, 0.0000, 0.0000) 39 O 1.242336 7.779448 21.422289 ( 0.0000, 0.0000, 0.0000) 40 O 5.151446 7.778502 21.419463 ( 0.0000, 0.0000, 0.0000) 41 O -0.000854 6.191101 25.964411 ( 0.0000, 0.0000, 0.0000) 42 O 4.412815 7.761832 24.671010 ( 0.0000, 0.0000, 0.0000) 43 O 1.978392 7.761461 24.669728 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001688 0.007778 21.430807 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196423 1.558014 21.468254 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194849 -0.010116 24.921607 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003808 1.515799 24.651219 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000804 3.106186 21.416708 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197472 4.619953 21.422910 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193551 3.099507 24.887861 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000779 6.215207 21.440090 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197017 7.811770 21.423421 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195253 6.223849 24.456367 ( 0.0000, 0.0000, 0.0000) 69 O 3.193918 3.092595 26.590583 ( 0.0000, 0.0000, 0.0000) 70 O 3.193457 -0.001640 26.613503 ( 0.0000, 0.0000, 0.0000) 71 O 1.970931 1.529078 24.675242 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002119 7.757454 24.997096 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003307 4.696663 24.699905 ( 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 15:29:32 -4.10 +inf -531.301375 3 1 iter: 2 15:30:32 -3.71 -3.24 -531.771982 3 1 iter: 3 15:31:33 -3.85 -2.22 -531.293306 3 1 iter: 4 15:32:35 -4.64 -3.75 -531.293840 3 1 iter: 5 15:33:37 -5.34 -3.88 -531.292545 3 1 iter: 6 15:34:38 -5.97 -4.03 -531.292038 2 1 iter: 7 15:35:40 -6.16 -4.17 -531.291751 2 1 iter: 8 15:36:41 -6.58 -4.35 -531.292154 2 1 iter: 9 15:37:42 -6.78 -4.44 -531.292202 2 1 iter: 10 15:38:44 -7.20 -4.47 -531.292027 2 1 iter: 11 15:39:45 -7.01 -4.52 -531.292202 2 1 iter: 12 15:40:46 -7.12 -4.75 -531.292072 2 1 iter: 13 15:41:47 -7.50 -4.69 -531.292096 2 1 Converged after 13 iterations. Dipole moment: (-58.302620, -53.290327, -0.303192) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.252583 Potential: -572.376007 External: +0.000000 XC: -389.009668 Entropy (-ST): -1.650464 Local: +23.666228 -------------------------- Free energy: -532.117328 Extrapolated: -531.292096 Dipole-layer corrected work functions: 5.683923, 6.603782 eV Fermi level: -6.14385 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27631 0.52662 0 339 -6.19693 0.41978 0 340 -6.16520 0.36878 0 341 -6.08375 0.23607 1 338 -6.23336 0.47329 1 339 -6.15024 0.34397 1 340 -6.13281 0.31495 1 341 -6.11317 0.28260 No gap Forces in eV/Ang: 0 O 0.00015 0.00461 -0.35780 1 O 0.00028 -0.00051 0.49198 2 O -0.45719 0.00308 -0.65958 3 O 0.45716 0.00305 -0.65947 4 O -0.00134 -0.00859 -0.01637 5 O -0.00021 0.05460 0.38351 6 O -0.00283 -0.00060 -0.04740 7 O 0.00251 -0.00054 -0.04844 8 O -0.00314 0.00433 0.02516 9 O -0.00188 0.00284 0.02090 10 O 0.00160 -0.00110 -0.00576 11 O 0.00800 -0.00809 0.01484 12 O 0.00049 0.01205 0.02806 13 O 0.00569 -0.01197 0.01050 14 O -0.00013 0.00716 -0.30045 15 O 0.00025 0.00076 0.52029 16 O -0.45902 -0.00540 -0.65982 17 O 0.45909 -0.00540 -0.65964 18 O 0.00014 0.00975 -0.01844 19 O 0.00195 -0.01944 0.26259 20 O -0.02780 -0.00131 -0.03176 21 O 0.02738 -0.00102 -0.03336 22 O -0.00886 0.00369 -0.01241 23 O 0.00110 -0.00556 0.01249 24 O 0.00216 0.00046 0.03368 25 O -0.00642 0.00087 0.03504 26 O 0.00131 -0.01142 -0.00550 27 O 0.00237 0.01415 -0.00465 28 O 0.00015 -0.00079 0.00864 29 O -0.00012 -0.00677 -0.35241 30 O 0.00021 0.00801 0.44032 31 O -0.45494 0.00253 -0.66189 32 O 0.45501 0.00259 -0.66182 33 O -0.00025 0.00116 -0.00427 34 O 0.00284 0.00089 0.46798 35 O -0.03347 0.00115 -0.02912 36 O 0.03315 0.00077 -0.03031 37 O 0.00291 0.00097 -0.02849 38 O -0.00121 0.00440 0.03688 39 O -0.00033 -0.00385 0.01808 40 O 0.00152 -0.00055 0.02653 41 O -0.00071 0.01046 -0.02145 42 O 0.00717 0.00551 0.00807 43 O -0.00359 0.00967 0.00587 44 O 0.00005 0.00663 1.41483 45 O -0.00005 -0.01179 1.41941 46 O -0.00001 0.00635 1.41153 47 Ru 0.00008 -0.00518 1.65089 48 Ru -0.00019 -0.00866 -2.39677 49 Ru -0.00066 0.04963 0.22180 50 Ru 0.00011 -0.05244 -0.35450 51 Ru 0.00556 -0.00339 0.02290 52 Ru 0.00210 -0.01168 0.00487 53 Ru 0.00240 0.00848 0.03170 54 Ru 0.00451 0.00965 0.00844 55 Ru 0.00006 0.00528 1.62885 56 Ru -0.00023 0.02294 -2.37872 57 Ru -0.00059 -0.04471 0.16766 58 Ru 0.00011 0.07416 -0.32897 59 Ru -0.00293 0.00144 0.02074 60 Ru -0.00297 0.00175 -0.01538 61 Ru 0.00663 -0.00032 -0.01201 62 Ru 0.00004 -0.00062 1.65628 63 Ru -0.00027 -0.01932 -2.36786 64 Ru -0.00080 -0.01438 0.30877 65 Ru 0.00003 -0.03136 -0.31292 66 Ru -0.00063 -0.01574 -0.02718 67 Ru 0.00030 0.01325 0.00775 68 Ru -0.00021 0.00951 0.00652 69 O 0.00108 0.01788 -0.01083 70 O 0.00603 -0.00963 0.03187 71 O 0.00025 0.00122 0.02394 72 Ti 0.00040 0.05294 -0.00941 73 Ru -0.00094 0.01354 0.00643 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196763 0.017830 20.172371 ( 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 -0.003998 0.056872 23.357261 ( 0.0000, 0.0000, 0.0000) 9 O 3.197181 -0.000247 22.722185 ( 0.0000, 0.0000, 0.0000) 10 O 1.246322 1.561502 21.417415 ( 0.0000, 0.0000, 0.0000) 11 O 5.146354 1.562187 21.415146 ( 0.0000, 0.0000, 0.0000) 12 O -0.003145 -0.004390 25.920665 ( 0.0000, 0.0000, 0.0000) 13 O 4.417883 1.530064 24.678784 ( 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 3.196871 3.092773 20.164688 ( 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 -0.004137 3.105957 23.366410 ( 0.0000, 0.0000, 0.0000) 23 O 3.196981 3.111679 22.749930 ( 0.0000, 0.0000, 0.0000) 24 O 1.238117 4.655850 21.409230 ( 0.0000, 0.0000, 0.0000) 25 O 5.156198 4.655793 21.407882 ( 0.0000, 0.0000, 0.0000) 26 O -0.002262 3.105007 25.681200 ( 0.0000, 0.0000, 0.0000) 27 O 4.409965 4.691972 24.683713 ( 0.0000, 0.0000, 0.0000) 28 O 1.978387 4.691241 24.678165 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197182 6.216541 20.164761 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004951 6.159435 23.380239 ( 0.0000, 0.0000, 0.0000) 38 O 3.197610 6.210655 22.604024 ( 0.0000, 0.0000, 0.0000) 39 O 1.242460 7.779051 21.423360 ( 0.0000, 0.0000, 0.0000) 40 O 5.151358 7.778372 21.421173 ( 0.0000, 0.0000, 0.0000) 41 O -0.000990 6.193813 25.962498 ( 0.0000, 0.0000, 0.0000) 42 O 4.412528 7.762155 24.672044 ( 0.0000, 0.0000, 0.0000) 43 O 1.979141 7.761965 24.670799 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001504 0.007221 21.433070 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196309 1.557439 21.468583 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195247 -0.009755 24.924935 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003309 1.516313 24.653465 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001000 3.106556 21.419302 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197346 4.620063 21.423027 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193904 3.100053 24.886962 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000826 6.215494 21.438263 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197022 7.812701 21.424608 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195103 6.224670 24.458131 ( 0.0000, 0.0000, 0.0000) 69 O 3.194358 3.093291 26.589684 ( 0.0000, 0.0000, 0.0000) 70 O 3.193873 -0.003021 26.616326 ( 0.0000, 0.0000, 0.0000) 71 O 1.970993 1.528803 24.678380 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002054 7.759954 24.997772 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003459 4.698055 24.700204 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:44:02 -3.30 +inf -531.305420 2 1 iter: 2 15:45:03 -3.28 -3.02 -532.462596 3 1 iter: 3 15:46:04 -3.47 -2.08 -531.295615 2 1 iter: 4 15:47:05 -4.38 -3.21 -531.295992 3 1 iter: 5 15:48:06 -5.07 -3.69 -531.293471 3 1 iter: 6 15:49:07 -5.32 -3.88 -531.292664 2 1 iter: 7 15:50:08 -5.76 -3.87 -531.292876 2 1 iter: 8 15:51:09 -5.92 -3.98 -531.293133 2 1 iter: 9 15:52:10 -6.31 -3.99 -531.292991 2 1 iter: 10 15:53:12 -6.48 -4.18 -531.292620 2 1 iter: 11 15:54:13 -6.60 -4.19 -531.293292 2 1 iter: 12 15:55:14 -6.46 -4.10 -531.292928 2 1 iter: 13 15:56:16 -6.56 -4.47 -531.292832 2 1 iter: 14 15:57:18 -7.07 -4.52 -531.292894 2 1 iter: 15 15:58:19 -7.37 -4.69 -531.292945 2 1 iter: 16 15:59:20 -7.79 -4.74 -531.292804 2 1 Converged after 16 iterations. Dipole moment: (-58.315129, -53.209478, -0.301995) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.074965 Potential: -572.236592 External: +0.000000 XC: -388.974890 Entropy (-ST): -1.650812 Local: +23.669119 -------------------------- Free energy: -532.118210 Extrapolated: -531.292804 Dipole-layer corrected work functions: 5.684298, 6.600524 eV Fermi level: -6.14241 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27475 0.52650 0 339 -6.19531 0.41950 0 340 -6.16332 0.36806 0 341 -6.08227 0.23602 1 338 -6.23164 0.47291 1 339 -6.14875 0.34390 1 340 -6.13160 0.31533 1 341 -6.11152 0.28226 No gap Forces in eV/Ang: 0 O 0.00012 0.00535 -0.35972 1 O 0.00034 -0.00074 0.49264 2 O -0.45760 0.00308 -0.65980 3 O 0.45759 0.00305 -0.65969 4 O 0.00083 0.00925 -0.01133 5 O -0.00093 0.05144 0.40284 6 O -0.00355 -0.00029 -0.04669 7 O 0.00332 -0.00011 -0.04843 8 O -0.00210 0.00119 0.02015 9 O -0.00258 -0.00080 0.00943 10 O 0.01360 0.00244 -0.01167 11 O -0.01045 -0.00218 -0.00157 12 O 0.00511 -0.01031 0.01933 13 O 0.00608 0.00288 0.00982 14 O -0.00014 0.00588 -0.30187 15 O 0.00029 0.00132 0.51943 16 O -0.45943 -0.00530 -0.66014 17 O 0.45948 -0.00532 -0.65998 18 O 0.00162 -0.01037 -0.01219 19 O 0.00069 -0.01830 0.28555 20 O -0.02795 0.00052 -0.03264 21 O 0.02759 0.00099 -0.03419 22 O -0.00433 -0.00594 0.02704 23 O 0.00096 -0.00328 0.00512 24 O 0.02312 -0.00950 0.00235 25 O -0.02096 -0.00955 0.00420 26 O -0.00015 0.00503 -0.00909 27 O 0.02057 0.00556 0.00411 28 O -0.01756 0.00551 0.01352 29 O -0.00011 -0.00611 -0.35397 30 O 0.00015 0.00756 0.44028 31 O -0.45535 0.00243 -0.66227 32 O 0.45543 0.00249 -0.66220 33 O -0.00132 0.00066 -0.03848 34 O 0.00197 0.00224 0.45827 35 O -0.03340 -0.00052 -0.03020 36 O 0.03307 -0.00116 -0.03166 37 O 0.00215 0.00454 0.02761 38 O -0.00266 0.00708 0.08762 39 O 0.00119 0.00714 0.00622 40 O -0.00074 0.01084 0.00884 41 O 0.00155 -0.01285 0.00307 42 O 0.01961 0.01261 0.00733 43 O -0.02417 0.01682 0.00591 44 O 0.00001 0.00619 1.41261 45 O -0.00006 -0.01138 1.41705 46 O 0.00001 0.00626 1.40986 47 Ru 0.00008 -0.00489 1.65123 48 Ru -0.00018 -0.00870 -2.40044 49 Ru -0.00086 0.04664 0.21852 50 Ru 0.00012 -0.05045 -0.34787 51 Ru 0.00433 0.00310 0.00590 52 Ru 0.00781 0.00157 -0.00147 53 Ru -0.00040 0.00446 0.00846 54 Ru -0.00249 0.01086 -0.01052 55 Ru 0.00006 0.00505 1.62890 56 Ru -0.00021 0.02212 -2.38073 57 Ru -0.00060 -0.04280 0.16650 58 Ru 0.00006 0.06703 -0.33116 59 Ru -0.00108 -0.00659 -0.01724 60 Ru -0.00408 0.00629 -0.00426 61 Ru 0.00500 -0.00641 -0.01091 62 Ru 0.00004 -0.00058 1.65647 63 Ru -0.00027 -0.01839 -2.37084 64 Ru -0.00063 -0.01291 0.32014 65 Ru 0.00007 -0.02576 -0.31413 66 Ru -0.00159 -0.02235 0.00208 67 Ru 0.00014 -0.00659 0.00609 68 Ru 0.00094 0.00363 -0.04885 69 O 0.00591 0.02762 -0.00591 70 O 0.00470 -0.00024 0.04218 71 O 0.00023 0.00876 0.01320 72 Ti 0.00181 0.08080 -0.02112 73 Ru 0.00306 0.00133 -0.02543 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196727 0.017925 20.172042 ( 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 -0.003830 0.056495 23.358633 ( 0.0000, 0.0000, 0.0000) 9 O 3.197082 -0.000175 22.722828 ( 0.0000, 0.0000, 0.0000) 10 O 1.246336 1.561447 21.417683 ( 0.0000, 0.0000, 0.0000) 11 O 5.146501 1.561940 21.415934 ( 0.0000, 0.0000, 0.0000) 12 O -0.003153 -0.003963 25.921957 ( 0.0000, 0.0000, 0.0000) 13 O 4.418105 1.529803 24.679473 ( 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 3.196876 3.092735 20.164387 ( 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 -0.004349 3.105897 23.366686 ( 0.0000, 0.0000, 0.0000) 23 O 3.196967 3.111444 22.750310 ( 0.0000, 0.0000, 0.0000) 24 O 1.238354 4.655832 21.409617 ( 0.0000, 0.0000, 0.0000) 25 O 5.155875 4.655779 21.408348 ( 0.0000, 0.0000, 0.0000) 26 O -0.002235 3.105368 25.681400 ( 0.0000, 0.0000, 0.0000) 27 O 4.410144 4.692339 24.683160 ( 0.0000, 0.0000, 0.0000) 28 O 1.978294 4.691277 24.677948 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197184 6.216651 20.164454 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004882 6.159463 23.379879 ( 0.0000, 0.0000, 0.0000) 38 O 3.197554 6.210917 22.605168 ( 0.0000, 0.0000, 0.0000) 39 O 1.242502 7.779098 21.423664 ( 0.0000, 0.0000, 0.0000) 40 O 5.151317 7.778550 21.421696 ( 0.0000, 0.0000, 0.0000) 41 O -0.000992 6.194145 25.962068 ( 0.0000, 0.0000, 0.0000) 42 O 4.412813 7.762412 24.672397 ( 0.0000, 0.0000, 0.0000) 43 O 1.978932 7.762331 24.671186 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001409 0.007140 21.433987 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196377 1.557371 21.468774 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195381 -0.009545 24.926270 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003201 1.516807 24.654046 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001077 3.106546 21.419748 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197244 4.620161 21.422841 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194080 3.100127 24.886723 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000873 6.215285 21.437774 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197020 7.812829 21.424854 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195089 6.224962 24.458018 ( 0.0000, 0.0000, 0.0000) 69 O 3.194602 3.093738 26.589442 ( 0.0000, 0.0000, 0.0000) 70 O 3.194092 -0.003432 26.617922 ( 0.0000, 0.0000, 0.0000) 71 O 1.970995 1.528849 24.679671 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002006 7.762062 24.997852 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003450 4.698740 24.700278 ( 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 16:01:35 -3.96 +inf -531.389075 3 1 iter: 2 16:02:37 -2.60 -2.64 -541.417658 3 1 iter: 3 16:03:38 -2.78 -1.58 -531.321034 3 1 iter: 4 16:04:38 -3.50 -3.01 -531.298921 3 1 iter: 5 16:05:40 -4.07 -3.39 -531.298968 3 1 iter: 6 16:06:42 -4.73 -3.67 -531.295428 3 1 iter: 7 16:07:43 -5.16 -3.95 -531.294437 2 1 iter: 8 16:08:44 -5.34 -3.96 -531.293932 2 1 iter: 9 16:09:45 -5.86 -4.28 -531.293376 2 1 iter: 10 16:10:46 -5.96 -4.05 -531.293664 2 1 iter: 11 16:11:48 -6.42 -4.29 -531.293270 2 1 iter: 12 16:12:50 -6.64 -4.48 -531.293437 2 1 iter: 13 16:13:51 -6.85 -4.56 -531.293126 2 1 iter: 14 16:14:52 -7.01 -4.51 -531.293282 2 1 iter: 15 16:15:53 -7.34 -4.76 -531.293212 2 1 iter: 16 16:16:55 -7.50 -4.92 -531.293314 2 1 Converged after 16 iterations. Dipole moment: (-58.322798, -53.202230, -0.302683) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.927788 Potential: -572.117502 External: +0.000000 XC: -388.948735 Entropy (-ST): -1.650708 Local: +23.670490 -------------------------- Free energy: -532.118667 Extrapolated: -531.293314 Dipole-layer corrected work functions: 5.683740, 6.602053 eV Fermi level: -6.14290 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27518 0.52643 0 339 -6.19572 0.41939 0 340 -6.16356 0.36765 0 341 -6.08291 0.23625 1 338 -6.23253 0.47346 1 339 -6.14952 0.34436 1 340 -6.13184 0.31493 1 341 -6.11205 0.28233 No gap Forces in eV/Ang: 0 O 0.00009 0.00516 -0.35815 1 O 0.00037 -0.00064 0.49200 2 O -0.45795 0.00312 -0.65969 3 O 0.45794 0.00310 -0.65958 4 O 0.00108 0.00455 -0.00184 5 O -0.00082 0.05205 0.40606 6 O -0.00241 -0.00025 -0.04784 7 O 0.00211 -0.00007 -0.04937 8 O -0.00178 -0.00232 0.01130 9 O -0.00210 0.00022 -0.00010 10 O 0.00946 0.00101 -0.00813 11 O -0.00621 -0.00248 -0.00166 12 O 0.00531 -0.00497 0.02022 13 O 0.00452 0.00329 0.00967 14 O -0.00013 0.00572 -0.30015 15 O 0.00031 0.00128 0.51867 16 O -0.45972 -0.00517 -0.66002 17 O 0.45975 -0.00519 -0.65987 18 O 0.00172 -0.00558 -0.00375 19 O 0.00059 -0.01855 0.28416 20 O -0.02774 -0.00003 -0.03293 21 O 0.02738 0.00035 -0.03441 22 O -0.00369 -0.00344 0.01875 23 O 0.00113 -0.00292 0.00455 24 O 0.01656 -0.00915 0.00299 25 O -0.01626 -0.00941 0.00509 26 O 0.00045 0.00908 -0.00802 27 O 0.01371 0.00796 0.00531 28 O -0.00810 0.00785 0.01419 29 O -0.00011 -0.00585 -0.35378 30 O 0.00015 0.00744 0.44048 31 O -0.45569 0.00225 -0.66214 32 O 0.45577 0.00231 -0.66206 33 O -0.00104 -0.00049 -0.01966 34 O 0.00171 0.00169 0.45935 35 O -0.03307 0.00007 -0.03067 36 O 0.03272 -0.00050 -0.03208 37 O 0.00165 -0.00360 0.02098 38 O -0.00253 0.00602 0.05074 39 O -0.00029 0.00429 0.00706 40 O 0.00060 0.00814 0.00915 41 O 0.00143 -0.00613 -0.00319 42 O 0.00684 0.01123 0.00929 43 O -0.01142 0.01374 0.00788 44 O 0.00001 0.00601 1.41657 45 O -0.00005 -0.01115 1.42093 46 O 0.00001 0.00621 1.41360 47 Ru 0.00006 -0.00512 1.65157 48 Ru -0.00019 -0.00868 -2.39760 49 Ru -0.00124 0.04472 0.21787 50 Ru 0.00041 -0.05068 -0.34525 51 Ru 0.00355 0.00540 0.00400 52 Ru 0.00552 -0.00150 0.00726 53 Ru -0.00067 -0.00230 0.02627 54 Ru -0.00184 0.00767 -0.00048 55 Ru 0.00005 0.00531 1.62920 56 Ru -0.00018 0.02231 -2.37805 57 Ru -0.00084 -0.04056 0.16503 58 Ru 0.00011 0.06353 -0.33155 59 Ru 0.00016 -0.00430 -0.00163 60 Ru -0.00200 0.01384 0.00539 61 Ru 0.00020 0.00079 -0.00404 62 Ru 0.00003 -0.00058 1.65687 63 Ru -0.00026 -0.01858 -2.36839 64 Ru -0.00056 -0.01286 0.31445 65 Ru 0.00018 -0.02191 -0.31251 66 Ru -0.00076 -0.02063 0.02327 67 Ru -0.00027 -0.00968 0.01073 68 Ru 0.00234 0.00347 -0.02019 69 O 0.00642 0.03263 -0.00954 70 O 0.00462 0.00173 0.02494 71 O -0.00141 0.00934 0.01072 72 Ti 0.00025 0.05568 -0.00897 73 Ru 0.00225 0.00451 -0.02283 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196486 0.017421 20.170950 ( 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 -0.002420 0.053659 23.367076 ( 0.0000, 0.0000, 0.0000) 9 O 3.196473 0.000585 22.726418 ( 0.0000, 0.0000, 0.0000) 10 O 1.245884 1.560762 21.419839 ( 0.0000, 0.0000, 0.0000) 11 O 5.147956 1.560092 21.421271 ( 0.0000, 0.0000, 0.0000) 12 O -0.003301 -0.000694 25.930264 ( 0.0000, 0.0000, 0.0000) 13 O 4.419564 1.528104 24.684105 ( 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 3.196921 3.093558 20.163628 ( 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 -0.005681 3.106083 23.369035 ( 0.0000, 0.0000, 0.0000) 23 O 3.196885 3.109664 22.752476 ( 0.0000, 0.0000, 0.0000) 24 O 1.239156 4.656015 21.412497 ( 0.0000, 0.0000, 0.0000) 25 O 5.154363 4.655991 21.411812 ( 0.0000, 0.0000, 0.0000) 26 O -0.002024 3.108441 25.683053 ( 0.0000, 0.0000, 0.0000) 27 O 4.410847 4.695182 24.680031 ( 0.0000, 0.0000, 0.0000) 28 O 1.978278 4.691796 24.676896 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197269 6.217404 20.164596 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004455 6.158951 23.376736 ( 0.0000, 0.0000, 0.0000) 38 O 3.197207 6.212588 22.610333 ( 0.0000, 0.0000, 0.0000) 39 O 1.242803 7.779081 21.425874 ( 0.0000, 0.0000, 0.0000) 40 O 5.151043 7.779422 21.425360 ( 0.0000, 0.0000, 0.0000) 41 O -0.001076 6.198037 25.958637 ( 0.0000, 0.0000, 0.0000) 42 O 4.413600 7.764145 24.675041 ( 0.0000, 0.0000, 0.0000) 43 O 1.978680 7.764700 24.674051 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000829 0.006531 21.439793 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196644 1.556605 21.470231 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196280 -0.008647 24.935911 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002391 1.519533 24.658924 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001516 3.106732 21.423952 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196723 4.621412 21.423030 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194949 3.101066 24.884981 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001113 6.214334 21.435738 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196986 7.813538 21.427526 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195011 6.226949 24.459020 ( 0.0000, 0.0000, 0.0000) 69 O 3.196354 3.097191 26.587224 ( 0.0000, 0.0000, 0.0000) 70 O 3.195481 -0.006316 26.627332 ( 0.0000, 0.0000, 0.0000) 71 O 1.970925 1.529117 24.688212 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001757 7.773948 24.998815 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003483 4.702969 24.699986 ( 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 16:19:10 -2.50 +inf -531.392408 3 1 iter: 2 16:20:11 -2.34 -2.55 -542.205247 3 1 iter: 3 16:21:13 -2.53 -1.60 -531.322001 4 1 iter: 4 16:22:13 -3.39 -2.88 -531.312960 3 1 iter: 5 16:23:14 -3.83 -3.15 -531.296507 3 1 iter: 6 16:24:16 -4.23 -3.38 -531.295572 3 1 iter: 7 16:25:17 -4.84 -3.43 -531.294616 2 1 iter: 8 16:26:18 -5.12 -3.59 -531.296238 3 1 iter: 9 16:27:19 -5.25 -3.49 -531.293856 2 1 iter: 10 16:28:20 -5.51 -3.82 -531.294184 2 1 iter: 11 16:29:22 -5.67 -3.93 -531.293640 3 1 iter: 12 16:30:23 -5.77 -3.84 -531.293672 2 1 iter: 13 16:31:25 -6.11 -4.05 -531.293138 2 1 iter: 14 16:32:26 -6.63 -3.98 -531.293781 2 1 iter: 15 16:33:26 -6.86 -4.29 -531.293475 2 1 iter: 16 16:34:28 -6.89 -4.32 -531.293611 2 1 iter: 17 16:35:29 -7.16 -4.35 -531.293652 2 1 iter: 18 16:36:30 -7.45 -4.42 -531.293715 2 1 Converged after 18 iterations. Dipole moment: (-58.386393, -53.059820, -0.301634) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.259066 Potential: -571.576177 External: +0.000000 XC: -388.827005 Entropy (-ST): -1.651187 Local: +23.675994 -------------------------- Free energy: -532.119309 Extrapolated: -531.293715 Dipole-layer corrected work functions: 5.683960, 6.599090 eV Fermi level: -6.14153 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27412 0.52678 0 339 -6.19392 0.41872 0 340 -6.16093 0.36558 0 341 -6.08152 0.23622 1 338 -6.23115 0.47345 1 339 -6.14827 0.34458 1 340 -6.13008 0.31428 1 341 -6.11060 0.28221 No gap Forces in eV/Ang: 0 O 0.00003 0.00666 -0.36015 1 O 0.00051 -0.00021 0.49342 2 O -0.45838 0.00322 -0.65876 3 O 0.45843 0.00323 -0.65866 4 O 0.00664 0.00810 0.04015 5 O -0.00193 0.04963 0.45954 6 O -0.00283 0.00024 -0.04906 7 O 0.00259 0.00066 -0.05213 8 O -0.00316 0.01775 -0.03789 9 O 0.00045 -0.00333 -0.02838 10 O 0.01205 0.00536 -0.01180 11 O -0.02627 0.01052 -0.04480 12 O 0.00725 0.00656 0.00217 13 O -0.01625 0.02803 0.00963 14 O -0.00012 0.00228 -0.30217 15 O 0.00035 0.00106 0.51787 16 O -0.45984 -0.00494 -0.65930 17 O 0.45976 -0.00498 -0.65923 18 O 0.00516 -0.01910 0.04282 19 O -0.00246 -0.01635 0.33176 20 O -0.02697 0.00166 -0.03485 21 O 0.02693 0.00198 -0.03606 22 O 0.00897 -0.00535 0.03822 23 O 0.00034 0.01717 -0.02831 24 O 0.00992 -0.02736 -0.03206 25 O -0.01267 -0.02669 -0.03179 26 O -0.00372 0.04232 -0.02131 27 O -0.00007 -0.01240 0.02798 28 O 0.00514 0.02575 0.02121 29 O -0.00004 -0.00436 -0.35436 30 O 0.00011 0.00686 0.44230 31 O -0.45598 0.00192 -0.66138 32 O 0.45606 0.00195 -0.66129 33 O -0.00075 0.00324 0.00896 34 O -0.00085 -0.00109 0.45319 35 O -0.03227 -0.00122 -0.03329 36 O 0.03187 -0.00191 -0.03531 37 O -0.00126 0.01432 0.05005 38 O -0.00368 -0.00517 -0.07969 39 O -0.01132 0.00340 -0.00854 40 O 0.01294 0.00291 -0.01606 41 O 0.00445 0.02323 -0.00855 42 O -0.02354 0.00813 -0.00118 43 O 0.01408 0.00248 -0.00087 44 O -0.00005 0.00566 1.41233 45 O -0.00003 -0.01088 1.41617 46 O 0.00004 0.00613 1.40910 47 Ru 0.00004 -0.00487 1.65296 48 Ru -0.00022 -0.00882 -2.40051 49 Ru -0.00178 0.04057 0.21240 50 Ru 0.00046 -0.05115 -0.32789 51 Ru 0.00322 0.00027 -0.03741 52 Ru 0.00724 0.00975 -0.00529 53 Ru -0.01058 -0.01118 0.01679 54 Ru -0.00612 0.01687 -0.01479 55 Ru 0.00004 0.00511 1.63024 56 Ru -0.00006 0.02171 -2.38023 57 Ru -0.00097 -0.03782 0.16195 58 Ru -0.00018 0.05523 -0.33049 59 Ru 0.00548 -0.00524 -0.04554 60 Ru 0.00231 -0.00156 0.02965 61 Ru 0.00142 0.00704 -0.01828 62 Ru 0.00005 -0.00041 1.65750 63 Ru -0.00026 -0.01770 -2.37196 64 Ru -0.00028 -0.00989 0.31586 65 Ru 0.00016 -0.01118 -0.30584 66 Ru -0.00134 0.00229 0.06143 67 Ru -0.00112 -0.00098 0.00366 68 Ru -0.00308 0.00159 0.05202 69 O 0.00869 0.05197 0.01775 70 O -0.00270 0.01013 -0.01115 71 O 0.01415 0.00992 -0.01383 72 Ti 0.00145 -0.00757 0.01257 73 Ru 0.00739 0.00076 -0.00006 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196661 0.017657 20.171751 ( 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 -0.003137 0.055144 23.362888 ( 0.0000, 0.0000, 0.0000) 9 O 3.196742 0.000237 22.724528 ( 0.0000, 0.0000, 0.0000) 10 O 1.246320 1.561117 21.418533 ( 0.0000, 0.0000, 0.0000) 11 O 5.147002 1.560978 21.418333 ( 0.0000, 0.0000, 0.0000) 12 O -0.003107 -0.002274 25.926399 ( 0.0000, 0.0000, 0.0000) 13 O 4.418842 1.529172 24.682089 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196962 3.093057 20.164284 ( 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 -0.005054 3.105899 23.368604 ( 0.0000, 0.0000, 0.0000) 23 O 3.196951 3.110554 22.751232 ( 0.0000, 0.0000, 0.0000) 24 O 1.239075 4.655649 21.411034 ( 0.0000, 0.0000, 0.0000) 25 O 5.154767 4.655617 21.410104 ( 0.0000, 0.0000, 0.0000) 26 O -0.002139 3.107344 25.682087 ( 0.0000, 0.0000, 0.0000) 27 O 4.410759 4.693830 24.681782 ( 0.0000, 0.0000, 0.0000) 28 O 1.978152 4.691797 24.677746 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197211 6.217071 20.164402 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004639 6.159301 23.378917 ( 0.0000, 0.0000, 0.0000) 38 O 3.197312 6.211873 22.608423 ( 0.0000, 0.0000, 0.0000) 39 O 1.242590 7.779131 21.424899 ( 0.0000, 0.0000, 0.0000) 40 O 5.151266 7.779102 21.423683 ( 0.0000, 0.0000, 0.0000) 41 O -0.000992 6.196370 25.960090 ( 0.0000, 0.0000, 0.0000) 42 O 4.413171 7.763566 24.673839 ( 0.0000, 0.0000, 0.0000) 43 O 1.978718 7.763831 24.672723 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001025 0.006871 21.436799 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196650 1.556990 21.469514 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195775 -0.009124 24.931725 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002841 1.518485 24.656523 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001272 3.106539 21.421592 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196957 4.621061 21.423310 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194565 3.100631 24.885543 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001018 6.214531 21.437415 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196995 7.813016 21.426533 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195054 6.226081 24.458746 ( 0.0000, 0.0000, 0.0000) 69 O 3.195680 3.096434 26.588139 ( 0.0000, 0.0000, 0.0000) 70 O 3.194867 -0.004884 26.623045 ( 0.0000, 0.0000, 0.0000) 71 O 1.971024 1.529203 24.684174 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001857 7.769006 24.998122 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003386 4.701037 24.699836 ( 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 16:38:46 -3.17 +inf -531.301340 3 1 iter: 2 16:39:47 -3.59 -3.12 -531.681226 3 1 iter: 3 16:40:48 -3.76 -2.28 -531.330835 3 1 iter: 4 16:41:50 -4.47 -2.93 -531.296220 3 1 iter: 5 16:42:51 -5.23 -3.58 -531.295358 2 1 iter: 6 16:43:53 -5.54 -3.73 -531.294006 3 1 iter: 7 16:44:55 -5.97 -3.96 -531.294031 2 1 iter: 8 16:45:56 -6.06 -4.02 -531.294429 2 1 iter: 9 16:46:57 -6.23 -4.14 -531.294103 2 1 iter: 10 16:47:58 -6.30 -4.21 -531.293912 2 1 iter: 11 16:48:59 -6.47 -4.20 -531.294537 2 1 iter: 12 16:50:01 -6.80 -4.39 -531.294094 2 1 iter: 13 16:51:02 -7.25 -4.46 -531.294216 2 1 iter: 14 16:52:03 -7.63 -4.64 -531.294197 2 1 Converged after 14 iterations. Dipole moment: (-58.367993, -53.140214, -0.302362) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.632933 Potential: -571.879432 External: +0.000000 XC: -388.892773 Entropy (-ST): -1.650838 Local: +23.670494 -------------------------- Free energy: -532.119616 Extrapolated: -531.294197 Dipole-layer corrected work functions: 5.683956, 6.601295 eV Fermi level: -6.14263 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.27518 0.52674 0 339 -6.19537 0.41926 0 340 -6.16253 0.36640 0 341 -6.08251 0.23605 1 338 -6.23232 0.47355 1 339 -6.14931 0.34448 1 340 -6.13145 0.31472 1 341 -6.11175 0.28228 No gap Forces in eV/Ang: 0 O -0.00002 0.00494 -0.35668 1 O 0.00046 -0.00056 0.49322 2 O -0.45753 0.00322 -0.65942 3 O 0.45754 0.00322 -0.65930 4 O 0.00195 0.00237 0.00912 5 O -0.00057 0.05154 0.41913 6 O -0.00244 -0.00016 -0.04796 7 O 0.00209 0.00007 -0.04920 8 O -0.00228 -0.01297 -0.00613 9 O -0.00055 0.00009 -0.02104 10 O 0.00380 0.00178 -0.00379 11 O -0.00095 0.00184 -0.01003 12 O 0.00610 -0.00256 0.01193 13 O -0.00256 0.00607 0.01032 14 O -0.00014 0.00497 -0.29923 15 O 0.00035 0.00123 0.51912 16 O -0.45918 -0.00489 -0.65968 17 O 0.45915 -0.00492 -0.65956 18 O 0.00161 -0.00258 0.00514 19 O 0.00001 -0.01842 0.29277 20 O -0.02785 -0.00006 -0.03345 21 O 0.02759 0.00011 -0.03452 22 O -0.00199 -0.00452 -0.00469 23 O 0.00082 0.00186 0.00544 24 O 0.00623 -0.00976 -0.00107 25 O -0.00731 -0.01064 0.00137 26 O 0.00139 0.01179 -0.00367 27 O 0.00535 0.00775 0.00533 28 O 0.00201 0.01328 0.01002 29 O -0.00007 -0.00528 -0.35519 30 O 0.00017 0.00702 0.44325 31 O -0.45518 0.00189 -0.66180 32 O 0.45526 0.00192 -0.66171 33 O -0.00102 -0.00365 -0.00409 34 O 0.00069 -0.00071 0.46409 35 O -0.03287 0.00026 -0.03177 36 O 0.03251 -0.00013 -0.03306 37 O 0.00059 -0.01438 0.00756 38 O -0.00253 0.00454 0.00190 39 O -0.00430 0.00264 0.00609 40 O 0.00479 0.00545 0.00552 41 O 0.00238 -0.00090 -0.00705 42 O -0.00616 0.01098 0.00533 43 O 0.00204 0.00943 0.00372 44 O 0.00000 0.00555 1.41496 45 O -0.00004 -0.01059 1.41896 46 O 0.00000 0.00603 1.41154 47 Ru 0.00004 -0.00550 1.65139 48 Ru -0.00018 -0.00860 -2.39754 49 Ru -0.00203 0.04174 0.22164 50 Ru 0.00087 -0.05202 -0.33896 51 Ru -0.00014 0.00171 -0.01438 52 Ru 0.00112 -0.00544 0.01080 53 Ru -0.00124 -0.00214 0.01116 54 Ru -0.00279 0.01244 0.00093 55 Ru 0.00003 0.00585 1.62904 56 Ru -0.00009 0.02252 -2.37867 57 Ru -0.00129 -0.03732 0.17036 58 Ru 0.00020 0.05782 -0.33228 59 Ru 0.00157 -0.00751 0.00611 60 Ru 0.00038 0.00483 0.00417 61 Ru -0.00719 0.00669 -0.00448 62 Ru 0.00004 -0.00064 1.65677 63 Ru -0.00023 -0.01872 -2.36952 64 Ru -0.00050 -0.01186 0.31553 65 Ru 0.00034 -0.01375 -0.30953 66 Ru 0.00094 -0.01077 0.04348 67 Ru -0.00082 0.00389 0.00690 68 Ru 0.00606 -0.00196 0.00736 69 O 0.00705 0.04704 -0.00841 70 O 0.00150 0.00792 0.02776 71 O -0.00366 0.00900 0.00441 72 Ti -0.00165 0.02164 0.00577 73 Ru 0.00128 0.01653 -0.00311 Writing to Ti-A2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.942 2.941 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 329.726 329.726 1.0% | Hamiltonian: 14.221 0.005 0.0% | Atomic: 1.779 0.023 0.0% | XC Correction: 1.756 1.756 0.0% | Calculate atomic Hamiltonians: 0.230 0.230 0.0% | Communicate: 6.078 6.078 0.0% | Hartree integrate/restrict: 0.122 0.122 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.592 1.435 0.0% | Communicate bwd 0: 0.390 0.390 0.0% | Communicate bwd 1: 0.414 0.414 0.0% | Communicate fwd 0: 0.362 0.362 0.0% | Communicate fwd 1: 0.451 0.451 0.0% | fft: 0.245 0.245 0.0% | fft2: 0.294 0.294 0.0% | XC 3D grid: 2.395 2.395 0.0% | vbar: 0.020 0.020 0.0% | LCAO initialization: 50.412 4.505 0.0% | LCAO eigensolver: 23.654 0.023 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.789 8.789 0.0% | Orbital Layouts: 14.777 14.777 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.064 0.064 0.0% | LCAO to grid: 18.153 18.153 0.1% | Set positions (LCAO WFS): 4.100 3.320 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: 0.443 0.443 0.0% | mktci: 0.331 0.331 0.0% | Redistribute: 0.032 0.032 0.0% | SCF-cycle: 32674.297 1.325 0.0% | Davidson: 32130.262 5274.976 15.3% |-----| Apply hamiltonian: 726.146 726.146 2.1% || Subspace diag: 4991.084 0.357 0.0% | calc_h_matrix: 1802.509 1230.588 3.6% || Apply hamiltonian: 571.921 571.921 1.7% || diagonalize: 269.570 269.570 0.8% | rotate_psi: 2918.649 2918.649 8.5% |--| calc. matrices: 12810.849 9061.372 26.4% |----------| Apply hamiltonian: 3749.477 3749.477 10.9% |---| diagonalize: 2555.831 2555.831 7.4% |--| rotate_psi: 5771.376 5771.376 16.8% |------| Density: 67.795 0.019 0.0% | Atomic density matrices: 9.533 9.533 0.0% | Mix: 2.791 2.791 0.0% | Multipole moments: 0.544 0.544 0.0% | Pseudo density: 54.908 54.891 0.2% | Symmetrize density: 0.016 0.016 0.0% | Hamiltonian: 317.847 0.097 0.0% | Atomic: 40.127 0.530 0.0% | XC Correction: 39.596 39.596 0.1% | Calculate atomic Hamiltonians: 5.157 5.157 0.0% | Communicate: 135.911 135.911 0.4% | Hartree integrate/restrict: 2.726 2.726 0.0% | Poisson: 80.753 32.222 0.1% | Communicate bwd 0: 8.721 8.721 0.0% | Communicate bwd 1: 9.390 9.390 0.0% | Communicate fwd 0: 8.146 8.146 0.0% | Communicate fwd 1: 10.259 10.259 0.0% | fft: 5.487 5.487 0.0% | fft2: 6.526 6.526 0.0% | XC 3D grid: 52.657 52.657 0.2% | vbar: 0.420 0.420 0.0% | Orthonormalize: 157.068 0.027 0.0% | calc_s_matrix: 26.078 26.078 0.1% | inverse-cholesky: 67.824 67.824 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 63.135 63.135 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1313.264 1313.264 3.8% |-| ------------------------------------------------------------------- Total: 34384.894 100.0% Memory usage: 501.31 MiB Date: Tue Aug 22 16:52:17 2023