___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node250.cluster Date: Tue Aug 22 06:15:47 2023 Arch: x86_64 Pid: 115336 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: 81.81 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 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 42 O 1.969562 7.780127 24.604935 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 68 O 3.184543 6.194846 26.502006 ( 0.0000, 0.0000, 0.0000) 69 O 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 70 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 71 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.002060 4.718394 24.866552 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:18:00 +0.43 +inf -649.570873 3 1 iter: 2 06:19:10 +1.79 -1.04 -2010.710974 37 1 iter: 3 06:20:19 +0.09 -0.61 -600.385583 39 1 iter: 4 06:21:29 +1.09 -1.09 -640.013560 32 1 iter: 5 06:22:34 +1.16 -1.08 -658.310767 36 1 iter: 6 06:23:45 +0.49 -1.15 -563.789552 38 1 iter: 7 06:24:52 -0.28 -1.30 -543.109090 36 1 iter: 8 06:26:02 -0.87 -1.38 -539.234543 3 1 iter: 9 06:27:06 -0.42 -1.39 -555.101834 3 1 iter: 10 06:28:18 -0.73 -1.35 -532.356812 4 1 iter: 11 06:29:25 -1.01 -1.48 -530.074098 36 1 iter: 12 06:30:37 -1.40 -1.54 -530.157220 4 1 iter: 13 06:31:43 -1.82 -1.56 -529.482162 2 1 iter: 14 06:32:52 -2.03 -1.59 -529.897624 3 1 iter: 15 06:33:56 -1.73 -1.61 -543.801997 3 1 iter: 16 06:35:07 -1.82 -1.47 -528.912246 4 1 iter: 17 06:36:15 -2.11 -1.74 -528.288960 4 1 iter: 18 06:37:25 -2.25 -1.93 -528.413716 3 1 iter: 19 06:38:28 -2.37 -2.09 -528.975872 4 1 iter: 20 06:39:38 -2.60 -2.04 -528.452555 3 1 iter: 21 06:40:47 -2.85 -2.26 -528.321165 3 1 iter: 22 06:41:57 -3.12 -2.31 -528.777045 3 1 iter: 23 06:43:00 -3.24 -2.21 -528.260760 3 1 iter: 24 06:44:09 -3.69 -2.42 -528.201836 2 1 iter: 25 06:45:17 -3.54 -2.56 -528.226400 3 1 iter: 26 06:46:26 -3.85 -2.61 -528.206661 3 1 iter: 27 06:47:32 -3.98 -2.71 -528.200037 3 1 iter: 28 06:48:39 -3.89 -2.74 -528.253562 3 1 iter: 29 06:49:49 -3.75 -2.64 -528.152274 3 1 iter: 30 06:50:57 -4.03 -2.93 -528.162272 3 1 iter: 31 06:52:03 -4.40 -3.30 -528.171640 3 1 iter: 32 06:53:08 -4.77 -3.18 -528.169785 3 1 iter: 33 06:54:20 -5.02 -3.19 -528.164145 3 1 iter: 34 06:55:27 -5.40 -3.36 -528.167869 2 1 iter: 35 06:56:35 -5.44 -3.32 -528.166605 2 1 iter: 36 06:57:38 -5.35 -3.36 -528.160062 2 1 iter: 37 06:58:51 -5.53 -3.47 -528.166551 2 1 iter: 38 06:59:58 -5.61 -3.47 -528.162249 2 1 iter: 39 07:01:07 -5.77 -3.66 -528.160798 2 1 iter: 40 07:02:13 -6.27 -3.74 -528.161474 2 1 iter: 41 07:03:25 -6.45 -3.78 -528.162447 2 1 iter: 42 07:04:32 -6.46 -3.72 -528.160714 2 1 iter: 43 07:05:41 -6.71 -3.86 -528.161627 2 1 iter: 44 07:06:44 -6.69 -3.94 -528.160200 2 1 iter: 45 07:07:55 -6.42 -3.98 -528.164041 2 1 iter: 46 07:09:02 -6.56 -3.88 -528.161779 2 1 iter: 47 07:10:12 -6.80 -4.25 -528.162015 2 1 iter: 48 07:11:13 -6.99 -4.28 -528.162251 2 1 iter: 49 07:12:23 -6.78 -4.30 -528.161222 2 1 iter: 50 07:13:30 -6.57 -4.19 -528.161657 2 1 iter: 51 07:14:40 -7.33 -4.42 -528.162048 2 1 iter: 52 07:15:45 -7.40 -4.61 -528.161733 2 1 Converged after 52 iterations. Dipole moment: (-55.480205, -54.575433, -0.210511) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +395.055346 Potential: -561.041819 External: +0.000000 XC: -384.829055 Entropy (-ST): -1.885718 Local: +23.596655 -------------------------- Free energy: -529.104592 Extrapolated: -528.161733 Dipole-layer corrected work functions: 5.688000, 6.326673 eV Fermi level: -6.00734 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.08885 0.46213 0 339 -6.05978 0.41879 0 340 -6.01403 0.34448 0 341 -5.94904 0.23884 1 338 -6.05687 0.41424 1 339 -6.02424 0.36145 1 340 -6.00756 0.33371 1 341 -5.96286 0.26040 Gap: 0.045 eV Transition (v -> c): (s=0, k=1, 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 0.00017 -0.01882 -0.36175 1 O 0.00004 0.00370 0.48136 2 O -0.45463 0.00004 -0.65796 3 O 0.45430 0.00006 -0.65803 4 O 0.00066 0.01036 0.02134 5 O 0.00524 -0.04762 0.24682 6 O -0.02918 -0.00032 -0.03195 7 O 0.03003 0.00052 -0.02892 8 O -0.01361 -0.55512 0.67395 9 O -0.00320 -0.06340 0.11379 10 O 0.08525 -0.09524 0.04146 11 O -0.08615 -0.09909 0.03801 12 O -0.00074 -1.31736 -0.00358 13 O 0.00935 -0.06623 -0.04117 14 O 0.00047 0.00884 -0.31061 15 O -0.00063 0.00044 0.50178 16 O -0.45634 -0.00237 -0.65935 17 O 0.45627 -0.00232 -0.65947 18 O -0.00387 -0.00267 0.01497 19 O 0.00375 -0.17190 0.26438 20 O -0.02929 0.00510 -0.03890 21 O 0.02952 0.00422 -0.03780 22 O -0.00667 0.23817 0.07912 23 O -0.00316 0.01505 -0.06337 24 O 0.05068 -0.00202 -0.02890 25 O -0.04847 -0.00417 -0.03318 26 O -0.00575 0.68308 -0.22110 27 O 0.17629 0.53204 0.69937 28 O -0.15727 0.51958 0.69622 29 O 0.00036 -0.03989 -0.38206 30 O 0.00044 -0.00386 0.46909 31 O -0.45246 0.00275 -0.66246 32 O 0.45262 0.00271 -0.66254 33 O -0.00032 -0.01413 0.00891 34 O 0.00513 -0.02347 0.53723 35 O -0.02950 -0.00968 -0.04238 36 O 0.02935 -0.00943 -0.04240 37 O 0.00077 0.19389 1.36657 38 O -0.00084 -0.00191 0.08598 39 O 0.00907 0.07668 0.03122 40 O -0.01326 0.07827 0.02906 41 O 0.82416 -0.04541 0.24646 42 O -0.81718 -0.04099 0.25401 43 O -0.00016 -0.00721 1.40683 44 O -0.00003 0.00350 1.41151 45 O -0.00006 0.00167 1.40148 46 Ru 0.00021 -0.00248 1.63625 47 Ru 0.00086 -0.00503 -2.37538 48 Ru -0.00054 -0.01322 0.35675 49 Ru -0.00323 -0.01354 -0.40109 50 Ru -0.00233 -0.08734 -0.40682 51 Ru 0.00158 0.03052 0.03255 52 Ru -0.00285 0.49197 -0.28612 53 Ru -0.00271 0.10784 0.10868 54 Ru 0.00018 0.00581 1.62098 55 Ru 0.00012 0.00831 -2.36388 56 Ru 0.00253 0.00205 0.35083 57 Ru -0.00160 0.15202 -0.31499 58 Ru -0.00147 0.57821 0.32750 59 Ru -0.00232 -0.03355 -0.02820 60 Ru -0.00072 -0.25005 -0.52407 61 Ru 0.00005 0.00012 1.65626 62 Ru -0.00009 -0.00061 -2.36139 63 Ru -0.00159 0.00541 0.42555 64 Ru -0.00186 -0.03311 -0.27891 65 Ru -0.00358 -0.13333 -0.18398 66 Ru -0.00362 -0.03018 -0.03769 67 Ru 0.00099 -0.62494 -1.07114 68 O -0.01804 -0.01318 0.77566 69 O 0.00393 0.09141 0.42290 70 O -0.00486 -0.08772 0.25748 71 O -0.02457 -0.06511 -0.02371 72 Ti 0.00442 1.38436 -1.17212 73 Ru -0.02123 -1.27498 -2.33315 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 3.197625 -0.008408 20.172228 ( 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 -0.007317 0.069655 23.318862 ( 0.0000, 0.0000, 0.0000) 9 O 3.200408 0.008050 22.715487 ( 0.0000, 0.0000, 0.0000) 10 O 1.254052 1.551869 21.376437 ( 0.0000, 0.0000, 0.0000) 11 O 5.141547 1.551674 21.373282 ( 0.0000, 0.0000, 0.0000) 12 O -0.001074 0.000248 25.794206 ( 0.0000, 0.0000, 0.0000) 13 O 4.417439 1.550498 24.662792 ( 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 3.198811 3.113587 20.172557 ( 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 -0.007925 3.029742 23.310441 ( 0.0000, 0.0000, 0.0000) 23 O 3.200825 3.093516 22.709464 ( 0.0000, 0.0000, 0.0000) 24 O 1.241635 4.671832 21.425790 ( 0.0000, 0.0000, 0.0000) 25 O 5.154356 4.672933 21.424198 ( 0.0000, 0.0000, 0.0000) 26 O 0.000079 3.092068 25.791992 ( 0.0000, 0.0000, 0.0000) 27 O 4.422450 4.654980 24.613692 ( 0.0000, 0.0000, 0.0000) 28 O 1.965253 4.655063 24.607901 ( 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 3.197359 6.216056 20.183362 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002918 6.218871 23.438049 ( 0.0000, 0.0000, 0.0000) 38 O 3.198079 6.215441 22.724632 ( 0.0000, 0.0000, 0.0000) 39 O 1.241681 7.761448 21.426968 ( 0.0000, 0.0000, 0.0000) 40 O 5.154584 7.760725 21.425440 ( 0.0000, 0.0000, 0.0000) 41 O 4.429028 7.778630 24.613580 ( 0.0000, 0.0000, 0.0000) 42 O 1.957888 7.779542 24.608564 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000016 0.003325 21.410838 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198392 1.551816 21.445771 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193714 0.000658 24.856041 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004520 1.551845 24.637581 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000218 3.109990 21.421272 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198587 4.657426 21.455487 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193971 3.104686 24.846916 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000501 6.214561 21.448418 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198674 7.773925 21.457055 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193424 6.204872 24.791400 ( 0.0000, 0.0000, 0.0000) 68 O 3.184285 6.194657 26.513087 ( 0.0000, 0.0000, 0.0000) 69 O 3.192547 3.119377 26.552887 ( 0.0000, 0.0000, 0.0000) 70 O 3.194031 -0.008573 26.556143 ( 0.0000, 0.0000, 0.0000) 71 O 1.970396 1.548130 24.644077 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002879 7.725416 24.850193 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.002363 4.700180 24.833221 ( 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 07:18:27 -1.78 +inf -528.667913 3 1 iter: 2 07:19:38 -2.45 -2.47 -530.138763 3 1 iter: 3 07:20:43 -2.45 -2.01 -534.817737 3 1 iter: 4 07:21:54 -2.87 -1.64 -528.900495 3 1 iter: 5 07:23:01 -3.18 -2.26 -528.480105 3 1 iter: 6 07:24:11 -3.62 -2.80 -528.507754 3 1 iter: 7 07:25:16 -4.18 -2.81 -528.465124 3 1 iter: 8 07:26:26 -4.28 -2.93 -528.445541 3 1 iter: 9 07:27:33 -4.33 -3.00 -528.460155 2 1 iter: 10 07:28:42 -4.35 -3.05 -528.457267 2 1 iter: 11 07:29:45 -4.48 -3.09 -528.438590 3 1 iter: 12 07:30:55 -4.70 -3.44 -528.444469 2 1 iter: 13 07:32:03 -4.65 -3.43 -528.433389 3 1 iter: 14 07:33:12 -5.12 -3.51 -528.431830 3 1 iter: 15 07:34:19 -5.67 -3.31 -528.432460 2 1 iter: 16 07:35:27 -5.65 -3.44 -528.436495 2 1 iter: 17 07:36:35 -5.95 -3.88 -528.435851 2 1 iter: 18 07:37:45 -6.07 -3.94 -528.436802 2 1 iter: 19 07:38:52 -6.30 -4.05 -528.437562 2 1 iter: 20 07:40:01 -6.14 -3.94 -528.436442 2 1 iter: 21 07:41:08 -6.09 -4.16 -528.433928 2 1 iter: 22 07:42:18 -6.43 -3.83 -528.436488 2 1 iter: 23 07:43:24 -6.73 -4.41 -528.436438 2 1 iter: 24 07:44:34 -7.02 -4.52 -528.436030 2 1 iter: 25 07:45:41 -7.34 -4.36 -528.436338 2 1 iter: 26 07:46:51 -7.48 -4.61 -528.436932 2 1 Converged after 26 iterations. Dipole moment: (-55.441759, -52.882510, -0.240558) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +394.031824 Potential: -560.331721 External: +0.000000 XC: -384.863809 Entropy (-ST): -1.865800 Local: +23.659675 -------------------------- Free energy: -529.369832 Extrapolated: -528.436932 Dipole-layer corrected work functions: 5.685562, 6.415395 eV Fermi level: -6.05048 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13245 0.46278 0 339 -6.08984 0.39810 0 340 -6.05412 0.33940 0 341 -5.99500 0.24317 1 338 -6.09880 0.41234 1 339 -6.06722 0.36117 1 340 -6.05268 0.33700 1 341 -6.00894 0.26508 Gap: 0.044 eV Transition (v -> c): (s=0, k=1, 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 0.00017 -0.01900 -0.36203 1 O 0.00005 0.00556 0.48618 2 O -0.45550 -0.00004 -0.65879 3 O 0.45518 -0.00003 -0.65884 4 O 0.00042 0.00739 0.02898 5 O 0.00529 -0.05072 0.21981 6 O -0.02607 -0.00149 -0.03097 7 O 0.02686 -0.00070 -0.02806 8 O -0.02100 -0.54190 0.50215 9 O -0.00463 -0.06408 0.11149 10 O 0.01645 -0.05292 0.06448 11 O -0.01670 -0.05405 0.06086 12 O 0.00215 -0.89328 0.00568 13 O 0.05709 -0.03038 -0.04155 14 O 0.00049 0.00934 -0.30655 15 O -0.00061 0.00075 0.50719 16 O -0.45794 -0.00235 -0.65963 17 O 0.45787 -0.00230 -0.65974 18 O -0.00355 -0.00183 0.00554 19 O 0.00377 -0.15151 0.30760 20 O -0.02654 0.00585 -0.03761 21 O 0.02679 0.00498 -0.03656 22 O -0.00890 0.38325 0.22938 23 O -0.00376 0.02897 0.00361 24 O 0.06492 0.03952 0.00156 25 O -0.06442 0.03730 -0.00219 26 O -0.00560 0.51327 -0.30577 27 O 0.11908 0.30814 0.54867 28 O -0.10647 0.29827 0.54099 29 O 0.00035 -0.04214 -0.37993 30 O 0.00042 -0.00475 0.47256 31 O -0.45293 0.00328 -0.66273 32 O 0.45311 0.00324 -0.66281 33 O -0.00036 -0.00744 -0.00187 34 O 0.00498 -0.04586 0.52327 35 O -0.02611 -0.00955 -0.04039 36 O 0.02595 -0.00927 -0.04042 37 O -0.00152 0.08481 0.74388 38 O -0.00069 0.02230 0.07214 39 O -0.02197 0.04541 0.02199 40 O 0.01742 0.04588 0.01955 41 O 0.48742 -0.03907 0.20518 42 O -0.44409 -0.03535 0.23258 43 O -0.00015 -0.00695 1.40818 44 O -0.00004 0.00333 1.41465 45 O -0.00005 0.00138 1.40364 46 Ru 0.00021 -0.00230 1.64251 47 Ru 0.00084 -0.00603 -2.37459 48 Ru -0.00052 -0.01285 0.35700 49 Ru -0.00313 -0.00015 -0.38766 50 Ru -0.00248 -0.03879 -0.23514 51 Ru 0.00067 -0.00888 0.00653 52 Ru -0.00045 0.12705 0.08433 53 Ru -0.00435 -0.16595 0.19319 54 Ru 0.00017 0.00581 1.62466 55 Ru 0.00012 0.00810 -2.36248 56 Ru 0.00240 0.00152 0.35014 57 Ru -0.00158 0.13887 -0.29894 58 Ru -0.00110 0.31664 0.10093 59 Ru -0.00234 -0.03257 -0.07084 60 Ru -0.00148 -0.09688 0.04956 61 Ru 0.00004 0.00008 1.66103 62 Ru -0.00012 0.00010 -2.35978 63 Ru -0.00154 0.00346 0.42526 64 Ru -0.00180 -0.02836 -0.27822 65 Ru -0.00265 -0.00216 -0.01833 66 Ru -0.00345 -0.01306 -0.03589 67 Ru 0.00110 -0.26432 0.00925 68 O -0.02122 0.03356 -0.21181 69 O -0.00319 0.06627 -0.10824 70 O -0.01112 -0.08871 -0.11797 71 O -0.06884 -0.03247 -0.02841 72 Ti 0.00621 1.36734 -1.06963 73 Ru -0.01528 -1.08486 -1.93575 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru 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 3.197633 -0.008268 20.172694 ( 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 -0.007647 0.060284 23.328218 ( 0.0000, 0.0000, 0.0000) 9 O 3.200334 0.006951 22.717413 ( 0.0000, 0.0000, 0.0000) 10 O 1.254624 1.550781 21.377449 ( 0.0000, 0.0000, 0.0000) 11 O 5.140967 1.550556 21.374232 ( 0.0000, 0.0000, 0.0000) 12 O -0.001050 -0.016894 25.794265 ( 0.0000, 0.0000, 0.0000) 13 O 4.418219 1.549825 24.662079 ( 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 3.198749 3.113552 20.172692 ( 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 -0.008069 3.035720 23.313752 ( 0.0000, 0.0000, 0.0000) 23 O 3.200763 3.093956 22.709244 ( 0.0000, 0.0000, 0.0000) 24 O 1.242691 4.672337 21.425689 ( 0.0000, 0.0000, 0.0000) 25 O 5.153316 4.673400 21.424030 ( 0.0000, 0.0000, 0.0000) 26 O -0.000018 3.101607 25.787092 ( 0.0000, 0.0000, 0.0000) 27 O 4.424738 4.661219 24.623758 ( 0.0000, 0.0000, 0.0000) 28 O 1.963209 4.661123 24.617854 ( 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 3.197353 6.215900 20.183375 ( 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 -0.002934 6.220788 23.453459 ( 0.0000, 0.0000, 0.0000) 38 O 3.198066 6.215723 22.725930 ( 0.0000, 0.0000, 0.0000) 39 O 1.241433 7.762360 21.427384 ( 0.0000, 0.0000, 0.0000) 40 O 5.154754 7.761651 21.425816 ( 0.0000, 0.0000, 0.0000) 41 O 4.438825 7.777932 24.617281 ( 0.0000, 0.0000, 0.0000) 42 O 1.948683 7.778910 24.612653 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000058 0.002454 21.406073 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198407 1.551829 21.445992 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193696 0.004378 24.855931 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004588 1.550145 24.640546 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000238 3.116535 21.423961 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198546 4.656862 21.454448 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193949 3.102376 24.845353 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000452 6.213972 21.447405 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198614 7.773628 21.456430 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193443 6.198811 24.787012 ( 0.0000, 0.0000, 0.0000) 68 O 3.183934 6.195038 26.513601 ( 0.0000, 0.0000, 0.0000) 69 O 3.192522 3.120623 26.553262 ( 0.0000, 0.0000, 0.0000) 70 O 3.193867 -0.010094 26.555695 ( 0.0000, 0.0000, 0.0000) 71 O 1.969399 1.547434 24.643608 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002780 7.748994 24.831373 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.002651 4.680729 24.798270 ( 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 07:49:29 -1.87 +inf -528.994243 3 1 iter: 2 07:50:37 -2.27 -2.49 -533.517193 4 1 iter: 3 07:51:47 -2.51 -1.72 -530.938011 3 1 iter: 4 07:52:50 -2.98 -1.94 -528.712320 3 1 iter: 5 07:53:57 -3.85 -2.77 -528.719380 3 1 iter: 6 07:55:06 -4.12 -2.80 -528.673850 3 1 iter: 7 07:56:15 -4.26 -3.01 -528.644645 3 1 iter: 8 07:57:22 -4.62 -3.05 -528.654162 3 1 iter: 9 07:58:27 -4.55 -3.22 -528.670808 3 1 iter: 10 07:59:38 -4.40 -2.92 -528.649098 3 1 iter: 11 08:00:46 -4.64 -3.41 -528.660714 2 1 iter: 12 08:01:53 -4.76 -3.17 -528.647379 3 1 iter: 13 08:03:01 -4.64 -3.56 -528.636643 3 1 iter: 14 08:04:11 -5.32 -3.28 -528.644870 3 1 iter: 15 08:05:19 -5.58 -3.82 -528.645571 2 1 iter: 16 08:06:26 -5.80 -3.67 -528.643821 2 1 iter: 17 08:07:31 -6.01 -3.95 -528.643608 2 1 iter: 18 08:08:43 -6.37 -4.00 -528.645672 2 1 iter: 19 08:09:51 -6.68 -3.90 -528.643260 2 1 iter: 20 08:10:59 -6.60 -4.15 -528.644029 2 1 iter: 21 08:12:04 -6.36 -4.16 -528.643791 2 1 iter: 22 08:13:16 -6.38 -4.24 -528.643783 2 1 iter: 23 08:14:23 -6.65 -4.45 -528.643027 2 1 iter: 24 08:15:32 -7.07 -4.28 -528.644459 2 1 iter: 25 08:16:36 -7.21 -4.38 -528.643877 2 1 iter: 26 08:17:47 -7.29 -4.49 -528.643182 2 1 iter: 27 08:18:54 -7.43 -4.26 -528.643225 2 1 Converged after 27 iterations. Dipole moment: (-55.391405, -50.876139, -0.245747) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +396.856454 Potential: -562.723864 External: +0.000000 XC: -385.519764 Entropy (-ST): -1.853915 Local: +23.670907 -------------------------- Free energy: -529.570182 Extrapolated: -528.643225 Dipole-layer corrected work functions: 5.686377, 6.431954 eV Fermi level: -6.05917 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.14036 0.46169 0 339 -6.08505 0.37623 0 340 -6.06106 0.33650 0 341 -6.00509 0.24534 1 338 -6.10700 0.41157 1 339 -6.07660 0.36231 1 340 -6.06347 0.34051 1 341 -6.02152 0.27132 Gap: 0.039 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.02010 -0.36508 1 O 0.00006 0.00656 0.48880 2 O -0.45537 -0.00029 -0.65942 3 O 0.45506 -0.00027 -0.65947 4 O 0.00019 0.00419 0.03055 5 O 0.00544 -0.05018 0.20020 6 O -0.02691 -0.00266 -0.03016 7 O 0.02763 -0.00194 -0.02737 8 O 0.00490 -0.50529 0.39212 9 O -0.00694 -0.06812 0.10834 10 O -0.03734 -0.02468 0.09072 11 O 0.03741 -0.02274 0.08667 12 O -0.00020 -0.53659 0.16830 13 O 0.06813 -0.01799 -0.01292 14 O 0.00050 0.00936 -0.30643 15 O -0.00058 0.00150 0.51097 16 O -0.45860 -0.00218 -0.65948 17 O 0.45855 -0.00213 -0.65958 18 O -0.00324 -0.00408 -0.00097 19 O 0.00372 -0.13391 0.33285 20 O -0.02793 0.00675 -0.03742 21 O 0.02820 0.00591 -0.03643 22 O -0.01109 0.47396 0.35147 23 O -0.00375 0.04472 0.04362 24 O 0.06027 0.06819 0.02386 25 O -0.06134 0.06573 0.02100 26 O -0.00502 0.30704 -0.36834 27 O 0.06095 0.14450 0.47564 28 O -0.07531 0.12204 0.43147 29 O 0.00032 -0.04282 -0.37809 30 O 0.00041 -0.00514 0.47476 31 O -0.45262 0.00369 -0.66270 32 O 0.45283 0.00363 -0.66277 33 O -0.00043 0.00049 -0.00802 34 O 0.00487 -0.06774 0.50447 35 O -0.02721 -0.00948 -0.03974 36 O 0.02703 -0.00916 -0.03977 37 O 0.00919 -0.01673 0.28706 38 O -0.00057 0.03921 0.05305 39 O -0.03604 0.02690 0.01646 40 O 0.03125 0.02644 0.01377 41 O 0.18228 -0.07530 0.22003 42 O -0.14732 -0.05955 0.23306 43 O -0.00015 -0.00736 1.40219 44 O -0.00004 0.00308 1.41031 45 O -0.00005 0.00183 1.39862 46 Ru 0.00022 -0.00290 1.64287 47 Ru 0.00080 -0.00721 -2.37829 48 Ru -0.00051 -0.01202 0.35216 49 Ru -0.00304 0.00707 -0.37977 50 Ru -0.00265 -0.00489 -0.12896 51 Ru -0.00010 -0.02778 0.00292 52 Ru 0.00233 -0.07262 0.05969 53 Ru -0.00525 -0.23642 0.16932 54 Ru 0.00017 0.00546 1.62323 55 Ru 0.00011 0.00845 -2.36608 56 Ru 0.00228 0.00024 0.34318 57 Ru -0.00156 0.13313 -0.28636 58 Ru -0.00063 0.12638 -0.06883 59 Ru -0.00238 -0.01698 -0.06924 60 Ru -0.00185 -0.00844 0.12961 61 Ru 0.00005 0.00115 1.65913 62 Ru -0.00017 0.00042 -2.36388 63 Ru -0.00150 0.00200 0.41877 64 Ru -0.00175 -0.02475 -0.28052 65 Ru -0.00191 0.08429 0.08510 66 Ru -0.00319 -0.01714 -0.01195 67 Ru 0.00378 0.02614 0.21270 68 O -0.01793 0.07574 -0.33866 69 O -0.00252 0.05259 -0.15564 70 O -0.00794 -0.09434 -0.11168 71 O -0.07535 -0.02183 -0.00373 72 Ti 0.00278 1.31438 -1.06211 73 Ru -0.00987 -0.92175 -1.64817 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru 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 3.197639 -0.008157 20.173229 ( 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 0.050390 23.337155 ( 0.0000, 0.0000, 0.0000) 9 O 3.200221 0.005675 22.719508 ( 0.0000, 0.0000, 0.0000) 10 O 1.254543 1.549946 21.378928 ( 0.0000, 0.0000, 0.0000) 11 O 5.141045 1.549728 21.375636 ( 0.0000, 0.0000, 0.0000) 12 O -0.001057 -0.031148 25.796617 ( 0.0000, 0.0000, 0.0000) 13 O 4.419212 1.549231 24.661692 ( 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 3.198684 3.113481 20.172756 ( 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 -0.008258 3.043546 23.319056 ( 0.0000, 0.0000, 0.0000) 23 O 3.200695 3.094657 22.709524 ( 0.0000, 0.0000, 0.0000) 24 O 1.243789 4.673276 21.425872 ( 0.0000, 0.0000, 0.0000) 25 O 5.152214 4.674293 21.424152 ( 0.0000, 0.0000, 0.0000) 26 O -0.000117 3.109389 25.780823 ( 0.0000, 0.0000, 0.0000) 27 O 4.426492 4.665974 24.633993 ( 0.0000, 0.0000, 0.0000) 28 O 1.961349 4.665497 24.627452 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197345 6.215834 20.183310 ( 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 -0.002800 6.221551 23.464499 ( 0.0000, 0.0000, 0.0000) 38 O 3.198054 6.216259 22.727111 ( 0.0000, 0.0000, 0.0000) 39 O 1.240980 7.763130 21.427775 ( 0.0000, 0.0000, 0.0000) 40 O 5.155120 7.762423 21.426158 ( 0.0000, 0.0000, 0.0000) 41 O 4.445600 7.776642 24.621623 ( 0.0000, 0.0000, 0.0000) 42 O 1.942424 7.777865 24.617210 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000107 0.001935 21.402177 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198414 1.551601 21.446203 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193714 0.005914 24.855237 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004675 1.547430 24.643449 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000254 3.121275 21.424689 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198501 4.656455 21.453344 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193920 3.100966 24.844399 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000407 6.214457 21.447639 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198550 7.773231 21.456073 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193501 6.195959 24.784352 ( 0.0000, 0.0000, 0.0000) 68 O 3.183592 6.196026 26.512986 ( 0.0000, 0.0000, 0.0000) 69 O 3.192509 3.121827 26.553333 ( 0.0000, 0.0000, 0.0000) 70 O 3.193732 -0.011861 26.555515 ( 0.0000, 0.0000, 0.0000) 71 O 1.968228 1.546792 24.643439 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002719 7.774426 24.810529 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.002897 4.661326 24.763292 ( 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 08:21:36 -1.89 +inf -531.308416 4 1 iter: 2 08:22:47 -1.10 -1.97 -683.408964 37 1 iter: 3 08:23:55 -1.52 -1.07 -530.093454 37 1 iter: 4 08:25:01 -2.06 -2.02 -528.944536 3 1 iter: 5 08:26:08 -2.64 -2.70 -528.952939 3 1 iter: 6 08:27:19 -3.19 -2.63 -528.883911 3 1 iter: 7 08:28:26 -3.58 -2.90 -528.841988 3 1 iter: 8 08:29:33 -3.72 -3.02 -528.812697 3 1 iter: 9 08:30:40 -3.87 -2.83 -528.848523 3 1 iter: 10 08:31:50 -3.86 -2.98 -528.852413 3 1 iter: 11 08:32:58 -4.17 -2.91 -528.820184 3 1 iter: 12 08:34:05 -4.39 -3.34 -528.816650 3 1 iter: 13 08:35:12 -4.50 -3.20 -528.822247 3 1 iter: 14 08:36:23 -4.64 -3.29 -528.806905 3 1 iter: 15 08:37:31 -5.02 -3.47 -528.808195 2 1 iter: 16 08:38:39 -5.21 -3.34 -528.822697 2 1 iter: 17 08:39:45 -5.28 -3.26 -528.811766 2 1 iter: 18 08:40:56 -5.31 -3.84 -528.809446 2 1 iter: 19 08:42:03 -5.70 -3.81 -528.811182 2 1 iter: 20 08:43:10 -6.21 -3.98 -528.811048 2 1 iter: 21 08:44:12 -6.38 -4.06 -528.810662 2 1 iter: 22 08:45:25 -6.22 -3.89 -528.811642 2 1 iter: 23 08:46:30 -6.10 -4.18 -528.811661 2 1 iter: 24 08:47:39 -6.51 -4.35 -528.809367 2 1 iter: 25 08:48:43 -6.68 -3.94 -528.811286 2 1 iter: 26 08:49:54 -6.66 -4.42 -528.811170 2 1 iter: 27 08:51:00 -7.19 -4.38 -528.810966 2 1 iter: 28 08:52:10 -7.21 -4.39 -528.810884 2 1 iter: 29 08:53:13 -7.56 -4.46 -528.811082 2 1 Converged after 29 iterations. Dipole moment: (-55.364359, -48.820182, -0.250819) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +400.085976 Potential: -565.404947 External: +0.000000 XC: -386.246001 Entropy (-ST): -1.843658 Local: +23.675720 -------------------------- Free energy: -529.732911 Extrapolated: -528.811082 Dipole-layer corrected work functions: 5.685901, 6.446866 eV Fermi level: -6.06638 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.14775 0.46192 0 339 -6.07590 0.34918 0 340 -6.06715 0.33462 0 341 -6.01397 0.24792 1 338 -6.11355 0.41052 1 339 -6.08508 0.36441 1 340 -6.07316 0.34462 1 341 -6.03190 0.27642 Gap: 0.035 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 -0.02151 -0.36920 1 O 0.00006 0.00744 0.48864 2 O -0.45506 -0.00037 -0.65956 3 O 0.45476 -0.00033 -0.65960 4 O -0.00004 0.00224 0.03355 5 O 0.00537 -0.04791 0.19142 6 O -0.02708 -0.00354 -0.02812 7 O 0.02775 -0.00288 -0.02545 8 O -0.00289 -0.54449 0.30664 9 O -0.00819 -0.06940 0.11000 10 O -0.07020 -0.00814 0.11820 11 O 0.07048 -0.00449 0.11597 12 O 0.00091 -0.22952 0.32593 13 O 0.06709 -0.01984 0.00237 14 O 0.00051 0.00878 -0.30778 15 O -0.00057 0.00227 0.51253 16 O -0.45910 -0.00230 -0.65870 17 O 0.45907 -0.00225 -0.65879 18 O -0.00304 -0.00586 -0.00057 19 O 0.00377 -0.11710 0.34738 20 O -0.02829 0.00739 -0.03626 21 O 0.02858 0.00657 -0.03536 22 O -0.00447 0.54845 0.48474 23 O -0.00335 0.05826 0.06821 24 O 0.04455 0.08213 0.03970 25 O -0.04658 0.07948 0.03810 26 O -0.00477 0.06155 -0.33925 27 O 0.04576 0.02788 0.33713 28 O -0.03068 0.00780 0.33126 29 O 0.00029 -0.04253 -0.37475 30 O 0.00041 -0.00539 0.47492 31 O -0.45246 0.00412 -0.66211 32 O 0.45269 0.00404 -0.66216 33 O -0.00051 0.00640 -0.01257 34 O 0.00468 -0.08943 0.48616 35 O -0.02786 -0.00939 -0.03839 36 O 0.02766 -0.00903 -0.03847 37 O -0.00758 -0.12186 -0.12065 38 O -0.00043 0.04616 0.04201 39 O -0.03984 0.02006 0.01409 40 O 0.03494 0.01914 0.01159 41 O -0.03253 -0.12373 0.20664 42 O 0.05055 -0.10681 0.20807 43 O -0.00015 -0.00741 1.40339 44 O -0.00004 0.00248 1.41265 45 O -0.00004 0.00229 1.40086 46 Ru 0.00022 -0.00328 1.64174 47 Ru 0.00077 -0.00806 -2.37826 48 Ru -0.00049 -0.01114 0.35022 49 Ru -0.00292 0.00977 -0.37098 50 Ru -0.00180 0.00960 -0.07698 51 Ru -0.00094 -0.03420 0.00599 52 Ru 0.00281 -0.14996 0.07838 53 Ru -0.00436 -0.23663 0.15839 54 Ru 0.00017 0.00446 1.62095 55 Ru 0.00011 0.00816 -2.36598 56 Ru 0.00217 -0.00083 0.33859 57 Ru -0.00154 0.13186 -0.26902 58 Ru -0.00026 0.01126 -0.19222 59 Ru -0.00260 -0.00332 -0.05575 60 Ru -0.00423 0.04043 0.20716 61 Ru 0.00005 0.00260 1.65532 62 Ru -0.00022 0.00111 -2.36404 63 Ru -0.00146 0.00070 0.41465 64 Ru -0.00163 -0.02121 -0.27662 65 Ru -0.00085 0.13619 0.13164 66 Ru -0.00340 -0.01788 0.00475 67 Ru 0.00213 0.21824 0.34669 68 O -0.01754 0.11246 -0.38657 69 O -0.00151 0.03856 -0.18145 70 O -0.00481 -0.10039 -0.13424 71 O -0.06783 -0.02468 0.01131 72 Ti 0.00408 1.29090 -1.13385 73 Ru -0.00321 -0.67145 -1.25613 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru 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 3.197643 -0.008052 20.173891 ( 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 -0.007783 0.038283 23.346419 ( 0.0000, 0.0000, 0.0000) 9 O 3.200074 0.004180 22.721968 ( 0.0000, 0.0000, 0.0000) 10 O 1.254037 1.549181 21.381017 ( 0.0000, 0.0000, 0.0000) 11 O 5.141549 1.548993 21.377667 ( 0.0000, 0.0000, 0.0000) 12 O -0.001047 -0.043627 25.801502 ( 0.0000, 0.0000, 0.0000) 13 O 4.420326 1.548492 24.661438 ( 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 3.198611 3.113374 20.172845 ( 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 -0.008376 3.053599 23.327020 ( 0.0000, 0.0000, 0.0000) 23 O 3.200621 3.095651 22.710153 ( 0.0000, 0.0000, 0.0000) 24 O 1.244831 4.674531 21.426288 ( 0.0000, 0.0000, 0.0000) 25 O 5.151155 4.675493 21.424514 ( 0.0000, 0.0000, 0.0000) 26 O -0.000230 3.115045 25.774069 ( 0.0000, 0.0000, 0.0000) 27 O 4.428381 4.669994 24.643930 ( 0.0000, 0.0000, 0.0000) 28 O 1.959806 4.669127 24.637261 ( 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 3.197335 6.215836 20.183176 ( 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 -0.002905 6.221014 23.471912 ( 0.0000, 0.0000, 0.0000) 38 O 3.198041 6.216959 22.728341 ( 0.0000, 0.0000, 0.0000) 39 O 1.240420 7.763951 21.428201 ( 0.0000, 0.0000, 0.0000) 40 O 5.155576 7.763240 21.426531 ( 0.0000, 0.0000, 0.0000) 41 O 4.450694 7.774465 24.626456 ( 0.0000, 0.0000, 0.0000) 42 O 1.937680 7.775975 24.622133 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000151 0.001499 21.398269 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198410 1.551272 21.446504 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193739 0.006855 24.854653 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004761 1.544418 24.646664 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000269 3.125340 21.423945 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198446 4.656168 21.452271 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193851 3.099921 24.844224 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000369 6.215664 21.448448 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198474 7.772760 21.455880 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193541 6.195093 24.782783 ( 0.0000, 0.0000, 0.0000) 68 O 3.183198 6.197660 26.511925 ( 0.0000, 0.0000, 0.0000) 69 O 3.192508 3.123037 26.553205 ( 0.0000, 0.0000, 0.0000) 70 O 3.193621 -0.013994 26.555049 ( 0.0000, 0.0000, 0.0000) 71 O 1.966997 1.545986 24.643439 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002626 7.803656 24.785242 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003092 4.642299 24.728108 ( 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 08:56:00 -1.86 +inf -530.469220 4 1 iter: 2 08:57:07 -1.41 -2.10 -618.680683 36 1 iter: 3 08:58:15 -1.68 -1.20 -529.407162 36 1 iter: 4 08:59:25 -2.43 -2.28 -529.252782 3 1 iter: 5 09:00:34 -3.19 -2.40 -529.027301 3 1 iter: 6 09:01:41 -3.65 -2.90 -529.010439 3 1 iter: 7 09:02:51 -3.52 -2.97 -528.982542 3 1 iter: 8 09:04:00 -3.67 -3.11 -529.051623 3 1 iter: 9 09:05:12 -3.70 -2.48 -528.991989 3 1 iter: 10 09:06:19 -4.03 -3.04 -528.997798 3 1 iter: 11 09:07:28 -4.31 -2.93 -528.972164 2 1 iter: 12 09:08:34 -4.50 -3.29 -528.985143 2 1 iter: 13 09:09:40 -4.76 -3.14 -528.966976 3 1 iter: 14 09:10:49 -4.92 -3.64 -528.965756 2 1 iter: 15 09:11:58 -5.06 -3.75 -528.967880 2 1 iter: 16 09:13:05 -5.38 -3.73 -528.965068 2 1 iter: 17 09:14:12 -5.89 -3.93 -528.964035 2 1 iter: 18 09:15:22 -6.01 -3.59 -528.967671 2 1 iter: 19 09:16:31 -6.42 -3.84 -528.965798 2 1 iter: 20 09:17:39 -6.39 -3.95 -528.964699 2 1 iter: 21 09:18:43 -6.55 -4.20 -528.965897 2 1 iter: 22 09:19:56 -6.66 -4.14 -528.964594 2 1 iter: 23 09:21:03 -6.53 -4.33 -528.964781 2 1 iter: 24 09:22:11 -6.63 -4.17 -528.965020 2 1 iter: 25 09:23:15 -6.80 -4.53 -528.965281 2 1 iter: 26 09:24:25 -7.02 -4.35 -528.964537 2 1 iter: 27 09:25:33 -7.60 -4.51 -528.965053 2 1 Converged after 27 iterations. Dipole moment: (-55.325118, -46.594664, -0.255438) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.661757 Potential: -568.329028 External: +0.000000 XC: -387.052195 Entropy (-ST): -1.836384 Local: +23.672605 -------------------------- Free energy: -529.883245 Extrapolated: -528.965053 Dipole-layer corrected work functions: 5.685266, 6.460244 eV Fermi level: -6.07276 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.15419 0.46202 0 339 -6.07323 0.33412 0 340 -6.06391 0.31861 0 341 -6.02186 0.25029 1 338 -6.11874 0.40865 1 339 -6.09286 0.36673 1 340 -6.08191 0.34857 1 341 -6.04161 0.28185 No gap Forces in eV/Ang: 0 O 0.00014 -0.02258 -0.37244 1 O 0.00006 0.00801 0.48923 2 O -0.45456 -0.00026 -0.65946 3 O 0.45427 -0.00022 -0.65948 4 O -0.00027 0.00014 0.03291 5 O 0.00539 -0.04488 0.17161 6 O -0.02720 -0.00435 -0.02616 7 O 0.02780 -0.00375 -0.02362 8 O 0.02348 -0.52034 0.19617 9 O -0.00820 -0.06337 0.10345 10 O -0.10041 0.01303 0.13993 11 O 0.10058 0.01847 0.14142 12 O -0.00335 0.09812 0.49311 13 O 0.06325 -0.02348 0.01337 14 O 0.00052 0.00834 -0.30974 15 O -0.00054 0.00344 0.51529 16 O -0.45929 -0.00242 -0.65755 17 O 0.45927 -0.00238 -0.65763 18 O -0.00273 -0.00875 0.00112 19 O 0.00379 -0.09849 0.35436 20 O -0.02817 0.00793 -0.03549 21 O 0.02849 0.00714 -0.03467 22 O 0.00605 0.45577 0.50283 23 O -0.00320 0.06836 0.08519 24 O 0.02510 0.09139 0.05116 25 O -0.02743 0.08835 0.05071 26 O -0.00466 -0.16519 -0.29220 27 O 0.03885 -0.11262 0.17601 28 O 0.00775 -0.12250 0.17556 29 O 0.00025 -0.04181 -0.36883 30 O 0.00041 -0.00571 0.47668 31 O -0.45233 0.00425 -0.66120 32 O 0.45257 0.00416 -0.66123 33 O -0.00061 0.01103 -0.01748 34 O 0.00466 -0.11109 0.46782 35 O -0.02868 -0.00923 -0.03761 36 O 0.02846 -0.00882 -0.03772 37 O -0.01295 -0.20884 -0.38358 38 O -0.00033 0.04134 0.02487 39 O -0.03365 0.01763 0.01044 40 O 0.02854 0.01648 0.00792 41 O -0.18123 -0.18700 0.19461 42 O 0.20063 -0.17210 0.20937 43 O -0.00015 -0.00750 1.40208 44 O -0.00005 0.00200 1.41216 45 O -0.00003 0.00270 1.40064 46 Ru 0.00022 -0.00385 1.64198 47 Ru 0.00074 -0.00862 -2.37717 48 Ru -0.00047 -0.01061 0.34718 49 Ru -0.00277 0.00866 -0.36606 50 Ru -0.00151 0.01657 -0.06054 51 Ru -0.00146 -0.03513 0.01260 52 Ru 0.00378 -0.19201 0.07598 53 Ru -0.00391 -0.19116 0.16891 54 Ru 0.00015 0.00326 1.62056 55 Ru 0.00010 0.00756 -2.36541 56 Ru 0.00205 -0.00149 0.33209 57 Ru -0.00152 0.13215 -0.25107 58 Ru -0.00012 -0.07195 -0.27396 59 Ru -0.00248 0.01223 -0.03788 60 Ru -0.00280 0.07987 0.25076 61 Ru 0.00007 0.00440 1.65227 62 Ru -0.00025 0.00173 -2.36348 63 Ru -0.00143 -0.00045 0.40911 64 Ru -0.00157 -0.01822 -0.27153 65 Ru -0.00092 0.17288 0.15654 66 Ru -0.00326 -0.01670 0.01677 67 Ru 0.00357 0.37234 0.43551 68 O -0.01615 0.13749 -0.38804 69 O 0.00020 0.02080 -0.17469 70 O -0.00111 -0.10083 -0.13369 71 O -0.05708 -0.02843 0.02333 72 Ti -0.00157 1.39370 -1.28692 73 Ru -0.00422 -0.49090 -0.96938 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru 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 3.197645 -0.007969 20.174528 ( 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 -0.007624 0.026690 23.354409 ( 0.0000, 0.0000, 0.0000) 9 O 3.199932 0.002786 22.724308 ( 0.0000, 0.0000, 0.0000) 10 O 1.253264 1.548637 21.383272 ( 0.0000, 0.0000, 0.0000) 11 O 5.142319 1.548495 21.379906 ( 0.0000, 0.0000, 0.0000) 12 O -0.001086 -0.052671 25.807954 ( 0.0000, 0.0000, 0.0000) 13 O 4.421367 1.547717 24.661280 ( 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 3.198543 3.113240 20.172956 ( 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 -0.008376 3.062257 23.334823 ( 0.0000, 0.0000, 0.0000) 23 O 3.200550 3.096718 22.710912 ( 0.0000, 0.0000, 0.0000) 24 O 1.245650 4.675835 21.426796 ( 0.0000, 0.0000, 0.0000) 25 O 5.150319 4.676739 21.424980 ( 0.0000, 0.0000, 0.0000) 26 O -0.000340 3.118382 25.767994 ( 0.0000, 0.0000, 0.0000) 27 O 4.430212 4.672559 24.652026 ( 0.0000, 0.0000, 0.0000) 28 O 1.958665 4.671430 24.645277 ( 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 3.197324 6.215879 20.182996 ( 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 -0.003060 6.219664 23.476905 ( 0.0000, 0.0000, 0.0000) 38 O 3.198030 6.217573 22.729376 ( 0.0000, 0.0000, 0.0000) 39 O 1.239955 7.764749 21.428583 ( 0.0000, 0.0000, 0.0000) 40 O 5.155937 7.764033 21.426861 ( 0.0000, 0.0000, 0.0000) 41 O 4.454416 7.771673 24.631068 ( 0.0000, 0.0000, 0.0000) 42 O 1.934339 7.773433 24.627007 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000192 0.001113 21.394492 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198402 1.550958 21.446875 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193771 0.007518 24.854037 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004841 1.542041 24.649967 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000281 3.128625 21.422519 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198393 4.656041 21.451410 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193802 3.099235 24.844402 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000330 6.217156 21.449407 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198400 7.772314 21.455795 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193597 6.195616 24.781958 ( 0.0000, 0.0000, 0.0000) 68 O 3.182825 6.199485 26.511031 ( 0.0000, 0.0000, 0.0000) 69 O 3.192527 3.124045 26.553232 ( 0.0000, 0.0000, 0.0000) 70 O 3.193549 -0.016084 26.554628 ( 0.0000, 0.0000, 0.0000) 71 O 1.965911 1.545146 24.643546 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002599 7.833598 24.758719 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003306 4.625325 24.696259 ( 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 09:28:13 -1.90 +inf -529.838309 4 1 iter: 2 09:29:25 -1.75 -2.27 -574.089077 37 1 iter: 3 09:30:31 -1.96 -1.34 -530.006852 36 1 iter: 4 09:31:38 -2.68 -2.14 -529.250230 4 1 iter: 5 09:32:41 -3.64 -2.65 -529.141919 3 1 iter: 6 09:33:52 -4.06 -2.99 -529.125877 2 1 iter: 7 09:35:00 -4.09 -3.05 -529.115872 3 1 iter: 8 09:36:10 -3.98 -2.91 -529.162290 3 1 iter: 9 09:37:13 -4.42 -2.87 -529.103911 3 1 iter: 10 09:38:24 -4.50 -3.25 -529.115818 3 1 iter: 11 09:39:31 -4.50 -3.24 -529.133313 3 1 iter: 12 09:40:41 -4.53 -2.99 -529.135315 2 1 iter: 13 09:41:45 -4.69 -2.98 -529.101347 3 1 iter: 14 09:42:54 -4.93 -3.23 -529.111668 2 1 iter: 15 09:44:01 -5.07 -3.45 -529.104638 2 1 iter: 16 09:45:10 -5.42 -3.74 -529.103406 3 1 iter: 17 09:46:16 -5.70 -3.64 -529.102977 2 1 iter: 18 09:47:23 -6.05 -3.77 -529.105240 2 1 iter: 19 09:48:33 -6.44 -4.09 -529.104914 1 1 iter: 20 09:49:42 -6.47 -4.19 -529.104649 2 1 iter: 21 09:50:50 -6.36 -4.16 -529.106533 2 1 iter: 22 09:51:57 -6.70 -3.97 -529.105789 2 1 iter: 23 09:53:08 -6.67 -4.26 -529.104539 2 1 iter: 24 09:54:16 -6.71 -4.31 -529.104695 2 1 iter: 25 09:55:23 -6.77 -4.47 -529.105086 2 1 iter: 26 09:56:30 -7.07 -4.47 -529.104440 2 1 iter: 27 09:57:41 -7.69 -4.56 -529.104521 2 1 Converged after 27 iterations. Dipole moment: (-55.302073, -44.621238, -0.260702) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.360573 Potential: -571.392360 External: +0.000000 XC: -387.823337 Entropy (-ST): -1.832839 Local: +23.667023 -------------------------- Free energy: -530.020940 Extrapolated: -529.104521 Dipole-layer corrected work functions: 5.685511, 6.476459 eV Fermi level: -6.08099 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16206 0.46151 0 339 -6.08175 0.33461 0 340 -6.05721 0.29389 0 341 -6.03071 0.25126 1 338 -6.12576 0.40673 1 339 -6.10282 0.36958 1 340 -6.09187 0.35145 1 341 -6.05374 0.28821 No gap Forces in eV/Ang: 0 O 0.00012 -0.02307 -0.37366 1 O 0.00005 0.00836 0.49027 2 O -0.45395 -0.00008 -0.66036 3 O 0.45366 -0.00003 -0.66038 4 O -0.00047 -0.00013 0.03470 5 O 0.00527 -0.04243 0.15911 6 O -0.02810 -0.00488 -0.02399 7 O 0.02863 -0.00434 -0.02160 8 O 0.04076 -0.49615 0.13449 9 O -0.00818 -0.06085 0.10462 10 O -0.11946 0.02216 0.15841 11 O 0.11982 0.02947 0.16319 12 O -0.00223 0.26066 0.68948 13 O 0.05251 -0.03036 0.01997 14 O 0.00051 0.00728 -0.31240 15 O -0.00053 0.00461 0.51798 16 O -0.45893 -0.00251 -0.65769 17 O 0.45891 -0.00248 -0.65775 18 O -0.00251 -0.00942 0.00655 19 O 0.00383 -0.07589 0.36062 20 O -0.02800 0.00808 -0.03450 21 O 0.02834 0.00732 -0.03376 22 O 0.00543 0.43441 0.52027 23 O -0.00323 0.07751 0.09953 24 O 0.00936 0.09111 0.05680 25 O -0.01155 0.08721 0.05710 26 O -0.00457 -0.33092 -0.28672 27 O 0.04741 -0.21204 0.08706 28 O -0.02771 -0.21223 0.07667 29 O 0.00020 -0.03855 -0.36298 30 O 0.00041 -0.00597 0.47903 31 O -0.45220 0.00411 -0.66157 32 O 0.45245 0.00402 -0.66159 33 O -0.00076 0.01409 -0.02049 34 O 0.00464 -0.12621 0.45657 35 O -0.03035 -0.00893 -0.03714 36 O 0.03012 -0.00849 -0.03730 37 O -0.00408 -0.31918 -0.49778 38 O -0.00020 0.03497 0.01851 39 O -0.02510 0.02166 0.00479 40 O 0.01966 0.02030 0.00205 41 O -0.24732 -0.26461 0.20948 42 O 0.26583 -0.25079 0.23853 43 O -0.00015 -0.00740 1.39984 44 O -0.00006 0.00161 1.41028 45 O -0.00002 0.00305 1.39928 46 Ru 0.00021 -0.00422 1.63988 47 Ru 0.00073 -0.00901 -2.37881 48 Ru -0.00043 -0.01031 0.34389 49 Ru -0.00257 0.00726 -0.36299 50 Ru -0.00065 0.02341 -0.07297 51 Ru -0.00211 -0.03194 0.01931 52 Ru 0.00444 -0.21075 0.06969 53 Ru -0.00269 -0.15001 0.16608 54 Ru 0.00014 0.00200 1.61854 55 Ru 0.00009 0.00665 -2.36810 56 Ru 0.00193 -0.00215 0.32623 57 Ru -0.00151 0.13081 -0.23665 58 Ru 0.00011 -0.14364 -0.33591 59 Ru -0.00251 0.02524 -0.02296 60 Ru 0.00008 0.10152 0.28794 61 Ru 0.00009 0.00587 1.64740 62 Ru -0.00028 0.00239 -2.36573 63 Ru -0.00140 -0.00112 0.40380 64 Ru -0.00147 -0.01770 -0.26534 65 Ru -0.00090 0.19512 0.13777 66 Ru -0.00319 -0.01183 0.02463 67 Ru 0.00693 0.47801 0.50034 68 O -0.01295 0.15355 -0.37980 69 O 0.00152 0.00890 -0.16348 70 O 0.00215 -0.10580 -0.13175 71 O -0.03951 -0.03453 0.03304 72 Ti -0.00064 1.40914 -1.36923 73 Ru 0.00256 -0.30795 -0.76825 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru 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 3.197645 -0.007886 20.175177 ( 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 -0.007305 0.015514 23.361792 ( 0.0000, 0.0000, 0.0000) 9 O 3.199794 0.001434 22.726639 ( 0.0000, 0.0000, 0.0000) 10 O 1.252351 1.548163 21.385661 ( 0.0000, 0.0000, 0.0000) 11 O 5.143231 1.548084 21.382311 ( 0.0000, 0.0000, 0.0000) 12 O -0.001106 -0.060393 25.816243 ( 0.0000, 0.0000, 0.0000) 13 O 4.422274 1.546876 24.661169 ( 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 3.198477 3.113105 20.173128 ( 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 -0.008399 3.070607 23.342594 ( 0.0000, 0.0000, 0.0000) 23 O 3.200480 3.097853 22.711782 ( 0.0000, 0.0000, 0.0000) 24 O 1.246311 4.677091 21.427334 ( 0.0000, 0.0000, 0.0000) 25 O 5.149645 4.677929 21.425483 ( 0.0000, 0.0000, 0.0000) 26 O -0.000447 3.120237 25.762003 ( 0.0000, 0.0000, 0.0000) 27 O 4.432151 4.674222 24.659281 ( 0.0000, 0.0000, 0.0000) 28 O 1.957048 4.672938 24.652322 ( 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 3.197312 6.215945 20.182795 ( 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 -0.003097 6.217249 23.481186 ( 0.0000, 0.0000, 0.0000) 38 O 3.198021 6.218102 22.730357 ( 0.0000, 0.0000, 0.0000) 39 O 1.239594 7.765594 21.428903 ( 0.0000, 0.0000, 0.0000) 40 O 5.156192 7.764872 21.427126 ( 0.0000, 0.0000, 0.0000) 41 O 4.457713 7.768138 24.635806 ( 0.0000, 0.0000, 0.0000) 42 O 1.931420 7.770130 24.632164 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000223 0.000785 21.390546 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198388 1.550694 21.447309 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193809 0.008098 24.853373 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004907 1.540124 24.653195 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000292 3.131254 21.420611 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198340 4.656034 21.450700 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193788 3.098711 24.844910 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000291 6.218789 21.450053 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198328 7.771931 21.455771 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193689 6.196978 24.781691 ( 0.0000, 0.0000, 0.0000) 68 O 3.182491 6.201409 26.510270 ( 0.0000, 0.0000, 0.0000) 69 O 3.192557 3.124936 26.553386 ( 0.0000, 0.0000, 0.0000) 70 O 3.193508 -0.018198 26.554230 ( 0.0000, 0.0000, 0.0000) 71 O 1.965025 1.544250 24.643732 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002553 7.863215 24.731834 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003442 4.610285 24.666511 ( 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 10:00:22 -1.91 +inf -530.865047 4 1 iter: 2 10:01:33 -1.34 -2.07 -634.516552 33 1 iter: 3 10:02:40 -1.64 -1.17 -529.444921 36 1 iter: 4 10:03:49 -2.43 -2.50 -529.337137 3 1 iter: 5 10:04:54 -3.02 -2.66 -529.275699 3 1 iter: 6 10:06:04 -3.51 -2.79 -529.267655 3 1 iter: 7 10:07:12 -3.70 -3.06 -529.240357 3 1 iter: 8 10:08:22 -3.52 -3.21 -529.261846 3 1 iter: 9 10:09:27 -4.11 -3.00 -529.233719 3 1 iter: 10 10:10:37 -4.22 -3.37 -529.237471 2 1 iter: 11 10:11:45 -4.53 -3.35 -529.250444 3 1 iter: 12 10:12:55 -4.58 -3.02 -529.238335 3 1 iter: 13 10:14:01 -4.80 -3.50 -529.231055 3 1 iter: 14 10:15:08 -5.28 -3.50 -529.237285 2 1 iter: 15 10:16:18 -5.51 -3.65 -529.236341 2 1 iter: 16 10:17:26 -5.44 -3.67 -529.234970 2 1 iter: 17 10:18:34 -5.60 -3.85 -529.236146 2 1 iter: 18 10:19:41 -5.91 -3.71 -529.236387 2 1 iter: 19 10:20:50 -6.09 -3.87 -529.231931 2 1 iter: 20 10:21:58 -6.38 -3.87 -529.234217 2 1 iter: 21 10:23:03 -6.41 -4.15 -529.234748 2 1 iter: 22 10:24:07 -6.53 -4.08 -529.233647 2 1 iter: 23 10:25:19 -6.58 -4.20 -529.233611 2 1 iter: 24 10:26:25 -6.70 -4.28 -529.234716 2 1 iter: 25 10:27:32 -6.43 -4.31 -529.233831 2 1 iter: 26 10:28:35 -6.86 -4.52 -529.233797 2 1 iter: 27 10:29:47 -6.89 -4.41 -529.234205 2 1 iter: 28 10:30:52 -7.43 -4.58 -529.233907 2 1 Converged after 28 iterations. Dipole moment: (-55.297224, -42.735233, -0.268946) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +410.632746 Potential: -574.082616 External: +0.000000 XC: -388.529318 Entropy (-ST): -1.829538 Local: +23.660051 -------------------------- Free energy: -530.148676 Extrapolated: -529.233907 Dipole-layer corrected work functions: 5.684569, 6.500527 eV Fermi level: -6.09255 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17389 0.46190 0 339 -6.09341 0.33478 0 340 -6.05904 0.27800 0 341 -6.04241 0.25148 1 338 -6.13622 0.40499 1 339 -6.11568 0.37172 1 340 -6.10490 0.35389 1 341 -6.06938 0.29489 No gap Forces in eV/Ang: 0 O 0.00012 -0.02248 -0.37305 1 O 0.00004 0.00854 0.49076 2 O -0.45406 -0.00017 -0.65942 3 O 0.45378 -0.00011 -0.65942 4 O -0.00061 0.00021 0.03558 5 O 0.00508 -0.03949 0.13871 6 O -0.02832 -0.00538 -0.02114 7 O 0.02878 -0.00489 -0.01890 8 O 0.03098 -0.46616 0.01819 9 O -0.00796 -0.05750 0.10025 10 O -0.13399 0.03025 0.16466 11 O 0.13443 0.03803 0.17310 12 O -0.00396 0.44768 0.83531 13 O 0.04219 -0.03585 0.01771 14 O 0.00050 0.00622 -0.31481 15 O -0.00052 0.00535 0.51989 16 O -0.45887 -0.00248 -0.65620 17 O 0.45885 -0.00245 -0.65625 18 O -0.00225 -0.01036 0.01256 19 O 0.00398 -0.05223 0.36201 20 O -0.02665 0.00800 -0.03251 21 O 0.02702 0.00725 -0.03186 22 O 0.02820 0.31041 0.48459 23 O -0.00336 0.08304 0.10825 24 O -0.00670 0.08625 0.05845 25 O 0.00420 0.08223 0.05949 26 O -0.00284 -0.47478 -0.26195 27 O 0.05179 -0.30696 -0.01433 28 O -0.06194 -0.29432 -0.01947 29 O 0.00015 -0.03358 -0.35712 30 O 0.00042 -0.00581 0.48107 31 O -0.45276 0.00400 -0.66029 32 O 0.45301 0.00392 -0.66031 33 O -0.00087 0.01629 -0.02260 34 O 0.00454 -0.13198 0.45307 35 O -0.03140 -0.00844 -0.03565 36 O 0.03116 -0.00796 -0.03588 37 O 0.00457 -0.39213 -0.55066 38 O -0.00002 0.02408 0.01142 39 O -0.01461 0.02691 -0.00228 40 O 0.00907 0.02541 -0.00513 41 O -0.31375 -0.31516 0.20600 42 O 0.33363 -0.30496 0.21836 43 O -0.00015 -0.00723 1.40184 44 O -0.00007 0.00093 1.41261 45 O -0.00001 0.00383 1.40217 46 Ru 0.00020 -0.00464 1.63962 47 Ru 0.00072 -0.00996 -2.37756 48 Ru -0.00038 -0.01051 0.34172 49 Ru -0.00239 0.00632 -0.36135 50 Ru 0.00022 0.02976 -0.09237 51 Ru -0.00272 -0.02704 0.02911 52 Ru 0.00484 -0.23479 0.08397 53 Ru -0.00086 -0.12740 0.19869 54 Ru 0.00013 0.00044 1.61848 55 Ru 0.00009 0.00579 -2.36757 56 Ru 0.00183 -0.00286 0.32242 57 Ru -0.00149 0.12739 -0.22602 58 Ru 0.00004 -0.20316 -0.37247 59 Ru -0.00253 0.03590 -0.00828 60 Ru 0.00077 0.11708 0.32585 61 Ru 0.00011 0.00746 1.64474 62 Ru -0.00031 0.00345 -2.36520 63 Ru -0.00140 -0.00093 0.40024 64 Ru -0.00135 -0.02231 -0.25959 65 Ru -0.00069 0.20174 0.11228 66 Ru -0.00329 -0.00496 0.03500 67 Ru 0.00759 0.55519 0.57210 68 O -0.00780 0.15746 -0.37552 69 O 0.00225 -0.00189 -0.15465 70 O 0.00495 -0.10969 -0.14258 71 O -0.02355 -0.03888 0.03423 72 Ti -0.00261 1.47977 -1.46764 73 Ru 0.00526 -0.10823 -0.54027 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru 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 3.197643 -0.007797 20.175816 ( 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 -0.007166 0.004906 23.367916 ( 0.0000, 0.0000, 0.0000) 9 O 3.199662 0.000144 22.728864 ( 0.0000, 0.0000, 0.0000) 10 O 1.251373 1.547749 21.387993 ( 0.0000, 0.0000, 0.0000) 11 O 5.144208 1.547731 21.384691 ( 0.0000, 0.0000, 0.0000) 12 O -0.001143 -0.066530 25.825383 ( 0.0000, 0.0000, 0.0000) 13 O 4.423066 1.546012 24.661005 ( 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 3.198415 3.112967 20.173352 ( 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 -0.008175 3.077446 23.349666 ( 0.0000, 0.0000, 0.0000) 23 O 3.200409 3.098989 22.712678 ( 0.0000, 0.0000, 0.0000) 24 O 1.246827 4.678247 21.427850 ( 0.0000, 0.0000, 0.0000) 25 O 5.149111 4.679020 21.425969 ( 0.0000, 0.0000, 0.0000) 26 O -0.000533 3.121032 25.756380 ( 0.0000, 0.0000, 0.0000) 27 O 4.434087 4.675129 24.665569 ( 0.0000, 0.0000, 0.0000) 28 O 1.955093 4.673811 24.658468 ( 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 3.197299 6.216023 20.182587 ( 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 -0.003041 6.214395 23.485370 ( 0.0000, 0.0000, 0.0000) 38 O 3.198013 6.218508 22.731266 ( 0.0000, 0.0000, 0.0000) 39 O 1.239339 7.766475 21.429148 ( 0.0000, 0.0000, 0.0000) 40 O 5.156343 7.765745 21.427317 ( 0.0000, 0.0000, 0.0000) 41 O 4.460518 7.764346 24.640369 ( 0.0000, 0.0000, 0.0000) 42 O 1.929006 7.766526 24.636911 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000245 0.000514 21.386471 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198369 1.550489 21.447822 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193847 0.008488 24.852920 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004953 1.538380 24.656717 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000304 3.133393 21.418575 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198289 4.656103 21.450123 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193775 3.098283 24.845725 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000254 6.220360 21.450386 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198257 7.771628 21.455831 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193779 6.198765 24.782039 ( 0.0000, 0.0000, 0.0000) 68 O 3.182217 6.203259 26.509533 ( 0.0000, 0.0000, 0.0000) 69 O 3.192589 3.125725 26.553591 ( 0.0000, 0.0000, 0.0000) 70 O 3.193489 -0.020290 26.553699 ( 0.0000, 0.0000, 0.0000) 71 O 1.964296 1.543346 24.643890 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002527 7.892750 24.704858 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003557 4.597302 24.639330 ( 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 10:33:36 -1.96 +inf -529.996815 4 1 iter: 2 10:34:45 -1.79 -2.29 -571.049195 31 1 iter: 3 10:35:54 -2.00 -1.36 -530.179692 35 1 iter: 4 10:37:00 -2.69 -2.16 -529.477593 4 1 iter: 5 10:38:06 -3.64 -2.69 -529.389212 3 1 iter: 6 10:39:17 -4.09 -3.04 -529.367227 2 1 iter: 7 10:40:26 -4.30 -3.09 -529.366193 3 1 iter: 8 10:41:35 -4.41 -3.01 -529.369700 3 1 iter: 9 10:42:39 -4.67 -2.78 -529.353631 3 1 iter: 10 10:43:51 -5.24 -3.04 -529.357212 3 1 iter: 11 10:44:58 -5.36 -2.96 -529.355914 2 1 iter: 12 10:46:07 -4.18 -2.99 -529.409159 3 1 iter: 13 10:47:12 -4.72 -2.80 -529.378040 3 1 iter: 14 10:48:24 -5.03 -3.02 -529.372069 2 1 iter: 15 10:49:32 -4.87 -3.05 -529.360490 3 1 iter: 16 10:50:41 -5.13 -3.45 -529.350761 3 1 iter: 17 10:51:45 -5.44 -3.49 -529.355168 2 1 iter: 18 10:52:57 -5.57 -3.79 -529.350617 3 1 iter: 19 10:54:03 -5.67 -3.58 -529.351409 2 1 iter: 20 10:55:14 -6.09 -3.74 -529.352152 2 1 iter: 21 10:56:17 -6.13 -3.60 -529.353332 2 1 iter: 22 10:57:27 -6.50 -4.05 -529.354108 2 1 iter: 23 10:58:35 -6.91 -4.20 -529.354213 2 1 iter: 24 10:59:46 -6.89 -4.32 -529.354836 2 1 iter: 25 11:00:49 -6.97 -4.15 -529.353428 2 1 iter: 26 11:02:01 -6.89 -4.23 -529.354019 2 1 iter: 27 11:03:07 -6.93 -4.33 -529.353618 2 1 iter: 28 11:04:19 -6.93 -4.31 -529.353546 2 1 iter: 29 11:05:22 -7.24 -4.38 -529.353295 2 1 iter: 30 11:06:33 -6.91 -4.18 -529.355753 2 1 iter: 31 11:07:39 -6.94 -3.92 -529.354163 2 1 iter: 32 11:08:49 -7.15 -4.80 -529.354070 2 1 iter: 33 11:09:52 -7.95 -4.82 -529.354049 2 1 Converged after 33 iterations. Dipole moment: (-55.300493, -40.988889, -0.278431) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +413.703571 Potential: -576.638822 External: +0.000000 XC: -389.164847 Entropy (-ST): -1.828471 Local: +23.660284 -------------------------- Free energy: -530.268284 Extrapolated: -529.354049 Dipole-layer corrected work functions: 5.684502, 6.529239 eV Fermi level: -6.10687 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18809 0.46172 0 339 -6.10788 0.33502 0 340 -6.07181 0.27549 0 341 -6.05570 0.24986 1 338 -6.15005 0.40420 1 339 -6.13211 0.37517 1 340 -6.11973 0.35474 1 341 -6.08818 0.30227 No gap Forces in eV/Ang: 0 O 0.00013 -0.02022 -0.36988 1 O 0.00002 0.00868 0.49209 2 O -0.45371 0.00000 -0.65958 3 O 0.45345 0.00006 -0.65957 4 O -0.00070 0.00129 0.03726 5 O 0.00503 -0.03559 0.11804 6 O -0.02931 -0.00565 -0.01932 7 O 0.02974 -0.00522 -0.01722 8 O 0.00121 -0.37448 -0.14268 9 O -0.00698 -0.05674 0.09769 10 O -0.14298 0.03419 0.17156 11 O 0.14350 0.04176 0.18157 12 O -0.00470 0.59685 1.03192 13 O 0.03012 -0.04377 0.01622 14 O 0.00048 0.00510 -0.31693 15 O -0.00051 0.00638 0.52159 16 O -0.45793 -0.00247 -0.65590 17 O 0.45791 -0.00244 -0.65594 18 O -0.00207 -0.01116 0.01953 19 O 0.00404 -0.02916 0.36180 20 O -0.02576 0.00759 -0.03148 21 O 0.02614 0.00685 -0.03092 22 O 0.04458 0.13955 0.41853 23 O -0.00374 0.08952 0.11904 24 O -0.01622 0.07875 0.05770 25 O 0.01347 0.07468 0.05962 26 O -0.00169 -0.59386 -0.21227 27 O 0.05592 -0.37160 -0.10143 28 O -0.07842 -0.37493 -0.11094 29 O 0.00013 -0.02768 -0.35213 30 O 0.00042 -0.00623 0.48339 31 O -0.45268 0.00360 -0.66035 32 O 0.45292 0.00352 -0.66036 33 O -0.00101 0.01799 -0.02343 34 O 0.00441 -0.12715 0.45567 35 O -0.03283 -0.00788 -0.03524 36 O 0.03259 -0.00738 -0.03550 37 O 0.01040 -0.44510 -0.57774 38 O 0.00010 0.01135 0.00775 39 O -0.00344 0.03134 -0.00938 40 O -0.00220 0.02959 -0.01235 41 O -0.40714 -0.33589 0.17783 42 O 0.42317 -0.33178 0.16882 43 O -0.00015 -0.00682 1.40070 44 O -0.00008 0.00086 1.41152 45 O -0.00000 0.00396 1.40172 46 Ru 0.00019 -0.00475 1.63755 47 Ru 0.00072 -0.01037 -2.37808 48 Ru -0.00030 -0.01081 0.33950 49 Ru -0.00225 0.00711 -0.36109 50 Ru 0.00048 0.04110 -0.10627 51 Ru -0.00316 -0.02135 0.04179 52 Ru 0.00518 -0.26586 0.08939 53 Ru 0.00152 -0.10993 0.21472 54 Ru 0.00013 -0.00044 1.61691 55 Ru 0.00008 0.00479 -2.36940 56 Ru 0.00173 -0.00331 0.31905 57 Ru -0.00147 0.12240 -0.22138 58 Ru 0.00039 -0.26335 -0.38252 59 Ru -0.00243 0.04583 0.00741 60 Ru -0.00001 0.12502 0.34953 61 Ru 0.00012 0.00791 1.64092 62 Ru -0.00032 0.00406 -2.36622 63 Ru -0.00140 -0.00069 0.39646 64 Ru -0.00127 -0.03208 -0.25638 65 Ru -0.00040 0.18930 0.08213 66 Ru -0.00325 0.00193 0.04743 67 Ru 0.00672 0.60906 0.62704 68 O -0.00148 0.15213 -0.36023 69 O 0.00276 -0.01047 -0.13779 70 O 0.00692 -0.11304 -0.14243 71 O -0.00749 -0.04564 0.03636 72 Ti 0.00028 1.41648 -1.66376 73 Ru 0.00756 0.14035 -0.30290 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ru 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 3.197642 -0.007697 20.176464 ( 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 -0.007390 -0.004635 23.372533 ( 0.0000, 0.0000, 0.0000) 9 O 3.199542 -0.001136 22.731044 ( 0.0000, 0.0000, 0.0000) 10 O 1.250377 1.547345 21.390319 ( 0.0000, 0.0000, 0.0000) 11 O 5.145204 1.547380 21.387066 ( 0.0000, 0.0000, 0.0000) 12 O -0.001182 -0.071725 25.835899 ( 0.0000, 0.0000, 0.0000) 13 O 4.423761 1.545101 24.660812 ( 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 3.198356 3.112828 20.173629 ( 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 -0.007824 3.082645 23.355952 ( 0.0000, 0.0000, 0.0000) 23 O 3.200335 3.100153 22.713644 ( 0.0000, 0.0000, 0.0000) 24 O 1.247306 4.679314 21.428334 ( 0.0000, 0.0000, 0.0000) 25 O 5.148614 4.680024 21.426432 ( 0.0000, 0.0000, 0.0000) 26 O -0.000608 3.121178 25.751275 ( 0.0000, 0.0000, 0.0000) 27 O 4.436018 4.675713 24.671244 ( 0.0000, 0.0000, 0.0000) 28 O 1.953079 4.674130 24.663946 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197285 6.216106 20.182383 ( 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 -0.002945 6.211349 23.489587 ( 0.0000, 0.0000, 0.0000) 38 O 3.198006 6.218806 22.732157 ( 0.0000, 0.0000, 0.0000) 39 O 1.239169 7.767373 21.429335 ( 0.0000, 0.0000, 0.0000) 40 O 5.156411 7.766634 21.427450 ( 0.0000, 0.0000, 0.0000) 41 O 4.462529 7.760644 24.644544 ( 0.0000, 0.0000, 0.0000) 42 O 1.927343 7.762950 24.641033 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000267 0.000355 21.382368 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198348 1.550330 21.448431 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193887 0.008564 24.852579 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004978 1.536661 24.660318 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000312 3.135075 21.416648 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198239 4.656229 21.449656 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193747 3.097881 24.846727 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000222 6.221717 21.450467 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198187 7.771387 21.455988 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193851 6.200759 24.782879 ( 0.0000, 0.0000, 0.0000) 68 O 3.182000 6.204981 26.508780 ( 0.0000, 0.0000, 0.0000) 69 O 3.192621 3.126457 26.553849 ( 0.0000, 0.0000, 0.0000) 70 O 3.193477 -0.022377 26.553132 ( 0.0000, 0.0000, 0.0000) 71 O 1.963680 1.542404 24.644042 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002462 7.920935 24.676475 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003659 4.586484 24.614228 ( 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 11:12:36 -1.99 +inf -530.102351 4 1 iter: 2 11:13:44 -1.77 -2.28 -574.593366 37 1 iter: 3 11:14:47 -1.98 -1.35 -530.098599 37 1 iter: 4 11:15:58 -2.67 -2.21 -529.579230 4 1 iter: 5 11:17:03 -3.60 -2.67 -529.490131 3 1 iter: 6 11:18:13 -4.07 -3.05 -529.466485 2 1 iter: 7 11:19:16 -4.35 -3.10 -529.463980 2 1 iter: 8 11:20:26 -4.40 -3.06 -529.507232 3 1 iter: 9 11:21:33 -4.96 -2.60 -529.487137 3 1 iter: 10 11:22:43 -5.17 -2.66 -529.474781 3 1 iter: 11 11:23:47 -5.15 -2.72 -529.470257 3 1 iter: 12 11:24:57 -4.47 -2.77 -529.457485 2 1 iter: 13 11:26:03 -4.48 -2.97 -529.457980 2 1 iter: 14 11:27:14 -4.74 -3.38 -529.465679 3 1 iter: 15 11:28:16 -5.16 -3.30 -529.454219 2 1 iter: 16 11:29:26 -5.17 -3.27 -529.459646 2 1 iter: 17 11:30:34 -5.09 -3.48 -529.454031 2 1 iter: 18 11:31:45 -5.39 -3.46 -529.458428 2 1 iter: 19 11:32:49 -5.97 -3.72 -529.456286 2 1 iter: 20 11:33:59 -6.00 -3.92 -529.456615 2 1 iter: 21 11:35:06 -6.07 -3.78 -529.457705 3 1 iter: 22 11:36:17 -6.08 -3.95 -529.454978 2 1 iter: 23 11:37:18 -6.69 -4.30 -529.455401 2 1 iter: 24 11:38:31 -6.68 -4.49 -529.454718 2 1 iter: 25 11:39:41 -6.88 -4.33 -529.455004 2 1 iter: 26 11:40:52 -7.17 -4.56 -529.455903 2 1 iter: 27 11:41:54 -7.23 -4.13 -529.455139 2 1 iter: 28 11:43:03 -7.85 -4.73 -529.454996 2 1 Converged after 28 iterations. Dipole moment: (-55.293012, -39.370019, -0.289911) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.539958 Potential: -579.012350 External: +0.000000 XC: -389.723961 Entropy (-ST): -1.829156 Local: +23.655935 -------------------------- Free energy: -530.369574 Extrapolated: -529.454996 Dipole-layer corrected work functions: 5.684288, 6.563854 eV Fermi level: -6.12407 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.20508 0.46141 0 339 -6.12518 0.33519 0 340 -6.09501 0.28524 0 341 -6.07104 0.24696 1 338 -6.16723 0.40417 1 339 -6.15273 0.38078 1 340 -6.13679 0.35451 1 341 -6.10956 0.30920 No gap Forces in eV/Ang: 0 O 0.00014 -0.01714 -0.36506 1 O -0.00000 0.00889 0.49485 2 O -0.45459 -0.00001 -0.65994 3 O 0.45434 0.00005 -0.65991 4 O -0.00083 0.00305 0.03828 5 O 0.00517 -0.03097 0.08619 6 O -0.03074 -0.00583 -0.01909 7 O 0.03114 -0.00547 -0.01710 8 O 0.00121 -0.14943 -0.37559 9 O -0.00470 -0.05228 0.08420 10 O -0.14667 0.03890 0.16581 11 O 0.14636 0.04560 0.17310 12 O -0.00217 0.70065 1.04944 13 O 0.01962 -0.04990 0.01430 14 O 0.00046 0.00415 -0.31755 15 O -0.00050 0.00691 0.52417 16 O -0.45814 -0.00248 -0.65596 17 O 0.45813 -0.00245 -0.65599 18 O -0.00192 -0.01318 0.02628 19 O 0.00403 -0.01017 0.35427 20 O -0.02537 0.00693 -0.03168 21 O 0.02574 0.00619 -0.03120 22 O 0.04583 -0.08073 0.27799 23 O -0.00433 0.09209 0.12556 24 O -0.02695 0.06939 0.05213 25 O 0.02373 0.06569 0.05519 26 O -0.00049 -0.67103 -0.16508 27 O 0.06606 -0.40667 -0.17161 28 O -0.09333 -0.43155 -0.18902 29 O 0.00014 -0.02184 -0.34674 30 O 0.00043 -0.00647 0.48695 31 O -0.45377 0.00343 -0.66068 32 O 0.45398 0.00335 -0.66069 33 O -0.00112 0.01974 -0.02378 34 O 0.00428 -0.11430 0.45958 35 O -0.03459 -0.00713 -0.03591 36 O 0.03435 -0.00661 -0.03620 37 O 0.01378 -0.43974 -0.59163 38 O 0.00028 -0.00344 0.00032 39 O 0.00269 0.03425 -0.01731 40 O -0.00840 0.03206 -0.02055 41 O -0.49764 -0.32867 0.13716 42 O 0.50067 -0.32725 0.10876 43 O -0.00015 -0.00614 1.39794 44 O -0.00009 0.00052 1.40893 45 O 0.00000 0.00423 1.39977 46 Ru 0.00019 -0.00461 1.63843 47 Ru 0.00071 -0.01101 -2.37947 48 Ru -0.00022 -0.01102 0.33682 49 Ru -0.00221 0.00945 -0.36180 50 Ru 0.00010 0.05391 -0.12999 51 Ru -0.00338 -0.01562 0.05191 52 Ru 0.00592 -0.30536 0.09792 53 Ru 0.00378 -0.09355 0.25738 54 Ru 0.00013 -0.00141 1.61825 55 Ru 0.00006 0.00377 -2.37164 56 Ru 0.00163 -0.00429 0.31570 57 Ru -0.00145 0.11658 -0.22040 58 Ru 0.00098 -0.31475 -0.37961 59 Ru -0.00221 0.05400 0.02041 60 Ru -0.00070 0.12695 0.36214 61 Ru 0.00014 0.00814 1.64025 62 Ru -0.00031 0.00492 -2.36779 63 Ru -0.00141 0.00010 0.39177 64 Ru -0.00130 -0.04555 -0.25518 65 Ru -0.00028 0.16767 0.05326 66 Ru -0.00312 0.00853 0.05946 67 Ru 0.00598 0.64286 0.66362 68 O 0.00430 0.13854 -0.33392 69 O 0.00327 -0.01879 -0.11968 70 O 0.00787 -0.11227 -0.14515 71 O 0.00442 -0.05007 0.03742 72 Ti -0.00247 1.20847 -1.42675 73 Ru 0.00878 0.39558 -0.02393 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 3.197638 -0.007563 20.177222 ( 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 -0.007561 -0.011950 23.374035 ( 0.0000, 0.0000, 0.0000) 9 O 3.199438 -0.002530 22.733308 ( 0.0000, 0.0000, 0.0000) 10 O 1.249086 1.547021 21.392921 ( 0.0000, 0.0000, 0.0000) 11 O 5.146482 1.547107 21.389671 ( 0.0000, 0.0000, 0.0000) 12 O -0.001182 -0.075467 25.847912 ( 0.0000, 0.0000, 0.0000) 13 O 4.424458 1.544016 24.660607 ( 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 3.198290 3.112634 20.174022 ( 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 -0.007458 3.085578 23.361270 ( 0.0000, 0.0000, 0.0000) 23 O 3.200242 3.101540 22.714926 ( 0.0000, 0.0000, 0.0000) 24 O 1.247698 4.680464 21.428850 ( 0.0000, 0.0000, 0.0000) 25 O 5.148189 4.681110 21.426942 ( 0.0000, 0.0000, 0.0000) 26 O -0.000678 3.119901 25.746066 ( 0.0000, 0.0000, 0.0000) 27 O 4.438267 4.675614 24.676495 ( 0.0000, 0.0000, 0.0000) 28 O 1.950755 4.673375 24.668853 ( 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 3.197268 6.216243 20.182131 ( 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 -0.002819 6.207910 23.492999 ( 0.0000, 0.0000, 0.0000) 38 O 3.198001 6.218973 22.733023 ( 0.0000, 0.0000, 0.0000) 39 O 1.239006 7.768384 21.429425 ( 0.0000, 0.0000, 0.0000) 40 O 5.156456 7.767626 21.427474 ( 0.0000, 0.0000, 0.0000) 41 O 4.462834 7.756581 24.648634 ( 0.0000, 0.0000, 0.0000) 42 O 1.927225 7.759013 24.644795 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000301 0.000433 21.377615 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198320 1.550176 21.449241 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193949 0.007584 24.852552 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004977 1.534678 24.665093 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000310 3.135870 21.414142 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198186 4.656506 21.449279 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193700 3.097653 24.848520 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000188 6.223135 21.450430 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198110 7.771207 21.456371 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193921 6.204094 24.785291 ( 0.0000, 0.0000, 0.0000) 68 O 3.181830 6.206828 26.507506 ( 0.0000, 0.0000, 0.0000) 69 O 3.192661 3.127137 26.553979 ( 0.0000, 0.0000, 0.0000) 70 O 3.193473 -0.024740 26.552184 ( 0.0000, 0.0000, 0.0000) 71 O 1.963096 1.541302 24.644263 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002439 7.949564 24.648539 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003752 4.578209 24.590478 ( 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 11:45:47 -1.98 +inf -530.435511 4 1 iter: 2 11:46:50 -1.59 -2.19 -594.637172 34 1 iter: 3 11:48:01 -1.82 -1.28 -530.002240 35 1 iter: 4 11:49:10 -2.53 -2.26 -529.707715 4 1 iter: 5 11:50:22 -3.40 -2.57 -529.572172 3 1 iter: 6 11:51:28 -3.89 -3.04 -529.552677 2 1 iter: 7 11:52:35 -4.13 -3.01 -529.543953 3 1 iter: 8 11:53:38 -4.27 -3.07 -529.606792 3 1 iter: 9 11:54:51 -4.88 -2.56 -529.575960 3 1 iter: 10 11:55:57 -5.07 -2.65 -529.562773 3 1 iter: 11 11:57:07 -4.63 -2.71 -529.549174 3 1 iter: 12 11:58:09 -4.13 -2.84 -529.541993 2 1 iter: 13 11:59:20 -4.63 -3.41 -529.550041 2 1 iter: 14 12:00:28 -5.14 -3.21 -529.538130 2 1 iter: 15 12:01:39 -5.13 -3.40 -529.537207 2 1 iter: 16 12:02:40 -5.01 -3.67 -529.538194 3 1 iter: 17 12:03:51 -5.46 -3.32 -529.537205 3 1 iter: 18 12:04:57 -5.72 -3.71 -529.540011 3 1 iter: 19 12:06:07 -6.35 -3.85 -529.539079 2 1 iter: 20 12:07:12 -6.06 -3.93 -529.538572 2 1 iter: 21 12:08:21 -6.10 -4.07 -529.539990 2 1 iter: 22 12:09:29 -6.53 -3.94 -529.538983 2 1 iter: 23 12:10:38 -6.82 -4.22 -529.538280 2 1 iter: 24 12:11:44 -6.96 -4.29 -529.538569 2 1 iter: 25 12:12:51 -6.64 -4.32 -529.538351 2 1 iter: 26 12:14:01 -6.75 -4.44 -529.537813 2 1 iter: 27 12:15:10 -7.58 -4.45 -529.538048 2 1 Converged after 27 iterations. Dipole moment: (-55.292461, -37.956064, -0.299973) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +419.329695 Potential: -581.352823 External: +0.000000 XC: -390.249575 Entropy (-ST): -1.829865 Local: +23.649588 -------------------------- Free energy: -530.452981 Extrapolated: -529.538048 Dipole-layer corrected work functions: 5.684371, 6.594462 eV Fermi level: -6.13942 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.22018 0.46107 0 339 -6.14036 0.33491 0 340 -6.12062 0.30210 0 341 -6.08407 0.24337 1 338 -6.18295 0.40476 1 339 -6.17272 0.38832 1 340 -6.15176 0.35388 1 341 -6.12803 0.31437 No gap Forces in eV/Ang: 0 O 0.00015 -0.01405 -0.36084 1 O -0.00003 0.00863 0.49755 2 O -0.45438 -0.00013 -0.65974 3 O 0.45415 -0.00006 -0.65971 4 O -0.00100 0.00607 0.03607 5 O 0.00528 -0.02525 0.04770 6 O -0.03139 -0.00584 -0.01752 7 O 0.03178 -0.00553 -0.01564 8 O 0.01614 0.11513 -0.63419 9 O -0.00255 -0.04739 0.07324 10 O -0.13713 0.04224 0.15233 11 O 0.13450 0.04742 0.15499 12 O -0.00226 0.75304 1.01150 13 O 0.00138 -0.05943 0.01898 14 O 0.00045 0.00363 -0.31822 15 O -0.00048 0.00749 0.52646 16 O -0.45730 -0.00234 -0.65550 17 O 0.45729 -0.00230 -0.65551 18 O -0.00187 -0.01483 0.03150 19 O 0.00401 0.00373 0.34333 20 O -0.02441 0.00617 -0.03025 21 O 0.02476 0.00543 -0.02987 22 O 0.04049 -0.26440 0.12070 23 O -0.00582 0.09030 0.12768 24 O -0.03664 0.05274 0.04428 25 O 0.03301 0.04979 0.04843 26 O -0.00023 -0.69539 -0.13686 27 O 0.06808 -0.39902 -0.22211 28 O -0.10041 -0.43668 -0.24081 29 O 0.00016 -0.01651 -0.34279 30 O 0.00044 -0.00663 0.49000 31 O -0.45374 0.00324 -0.66049 32 O 0.45394 0.00316 -0.66050 33 O -0.00127 0.02048 -0.02453 34 O 0.00413 -0.09647 0.46536 35 O -0.03538 -0.00637 -0.03515 36 O 0.03516 -0.00584 -0.03546 37 O 0.00890 -0.37287 -0.59533 38 O 0.00032 -0.02111 -0.00529 39 O 0.01128 0.03540 -0.02418 40 O -0.01684 0.03311 -0.02749 41 O -0.52104 -0.29983 0.10421 42 O 0.51219 -0.29375 0.06784 43 O -0.00015 -0.00569 1.39662 44 O -0.00011 0.00042 1.40758 45 O 0.00001 0.00454 1.39911 46 Ru 0.00019 -0.00461 1.63728 47 Ru 0.00070 -0.01154 -2.37979 48 Ru -0.00014 -0.01148 0.33615 49 Ru -0.00220 0.01337 -0.36534 50 Ru 0.00007 0.06319 -0.15414 51 Ru -0.00344 -0.00764 0.06686 52 Ru 0.00561 -0.31102 0.08420 53 Ru 0.00610 -0.04494 0.27803 54 Ru 0.00013 -0.00198 1.61773 55 Ru 0.00004 0.00315 -2.37285 56 Ru 0.00153 -0.00532 0.31444 57 Ru -0.00141 0.11281 -0.22196 58 Ru 0.00144 -0.34052 -0.35155 59 Ru -0.00194 0.06149 0.03901 60 Ru -0.00111 0.11725 0.33559 61 Ru 0.00014 0.00816 1.63805 62 Ru -0.00030 0.00539 -2.36847 63 Ru -0.00141 0.00136 0.38804 64 Ru -0.00134 -0.06257 -0.25608 65 Ru -0.00018 0.13254 0.02719 66 Ru -0.00309 0.01289 0.07118 67 Ru 0.00428 0.59798 0.62731 68 O 0.00802 0.11703 -0.24227 69 O 0.00404 -0.02616 -0.07208 70 O 0.00747 -0.11072 -0.12049 71 O 0.02302 -0.05575 0.04616 72 Ti 0.00217 0.91255 -1.10052 73 Ru 0.00844 0.60003 0.29673 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 3.197629 -0.007358 20.178117 ( 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 -0.007382 -0.015767 23.370421 ( 0.0000, 0.0000, 0.0000) 9 O 3.199345 -0.004130 22.735833 ( 0.0000, 0.0000, 0.0000) 10 O 1.247455 1.546834 21.395957 ( 0.0000, 0.0000, 0.0000) 11 O 5.148054 1.546967 21.392625 ( 0.0000, 0.0000, 0.0000) 12 O -0.001182 -0.077242 25.862212 ( 0.0000, 0.0000, 0.0000) 13 O 4.425042 1.542581 24.660530 ( 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 3.198212 3.112358 20.174574 ( 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 -0.007135 3.086119 23.365377 ( 0.0000, 0.0000, 0.0000) 23 O 3.200101 3.103259 22.716717 ( 0.0000, 0.0000, 0.0000) 24 O 1.247964 4.681683 21.429438 ( 0.0000, 0.0000, 0.0000) 25 O 5.147870 4.682263 21.427548 ( 0.0000, 0.0000, 0.0000) 26 O -0.000758 3.116829 25.740145 ( 0.0000, 0.0000, 0.0000) 27 O 4.440852 4.674842 24.681288 ( 0.0000, 0.0000, 0.0000) 28 O 1.948061 4.671563 24.673209 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197245 6.216457 20.181775 ( 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 -0.002790 6.204517 23.494646 ( 0.0000, 0.0000, 0.0000) 38 O 3.197996 6.218914 22.733886 ( 0.0000, 0.0000, 0.0000) 39 O 1.238897 7.769548 21.429384 ( 0.0000, 0.0000, 0.0000) 40 O 5.156423 7.768760 21.427352 ( 0.0000, 0.0000, 0.0000) 41 O 4.461434 7.752028 24.652922 ( 0.0000, 0.0000, 0.0000) 42 O 1.928630 7.754725 24.648571 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000342 0.000838 21.371869 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198282 1.550046 21.450467 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194026 0.005382 24.852714 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004935 1.532785 24.671343 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000298 3.135513 21.410812 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198126 4.657039 21.449150 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193633 3.097632 24.851188 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000152 6.224619 21.450391 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198017 7.771078 21.457124 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193978 6.208620 24.789461 ( 0.0000, 0.0000, 0.0000) 68 O 3.181691 6.208879 26.506168 ( 0.0000, 0.0000, 0.0000) 69 O 3.192719 3.127736 26.554245 ( 0.0000, 0.0000, 0.0000) 70 O 3.193466 -0.027595 26.550996 ( 0.0000, 0.0000, 0.0000) 71 O 1.962680 1.539911 24.644764 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002338 7.978643 24.621073 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003849 4.572913 24.569400 ( 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 12:17:51 -1.97 +inf -530.684967 4 1 iter: 2 12:18:59 -1.49 -2.13 -611.371712 37 1 iter: 3 12:20:10 -1.71 -1.24 -529.822863 37 1 iter: 4 12:21:16 -2.51 -2.47 -529.704084 3 1 iter: 5 12:22:26 -3.16 -2.70 -529.627735 4 1 iter: 6 12:23:35 -3.75 -2.85 -529.619755 3 1 iter: 7 12:24:45 -4.01 -2.95 -529.604468 3 1 iter: 8 12:25:47 -4.22 -3.06 -529.625624 3 1 iter: 9 12:26:58 -4.52 -2.77 -529.608474 3 1 iter: 10 12:28:05 -4.31 -3.17 -529.608790 3 1 iter: 11 12:29:15 -4.78 -3.39 -529.602699 3 1 iter: 12 12:30:22 -4.77 -3.32 -529.602290 3 1 iter: 13 12:31:33 -4.72 -3.45 -529.609015 3 1 iter: 14 12:32:41 -4.99 -3.47 -529.601800 3 1 iter: 15 12:33:50 -5.11 -3.43 -529.611179 2 1 iter: 16 12:34:57 -5.30 -3.25 -529.602457 2 1 iter: 17 12:36:07 -5.58 -3.67 -529.604443 2 1 iter: 18 12:37:14 -5.71 -3.75 -529.602357 2 1 iter: 19 12:38:24 -6.07 -4.03 -529.603261 2 1 iter: 20 12:39:31 -6.31 -4.06 -529.602873 2 1 iter: 21 12:40:40 -6.35 -4.14 -529.603752 2 1 iter: 22 12:41:48 -6.43 -4.10 -529.602076 2 1 iter: 23 12:42:58 -6.53 -4.02 -529.603152 2 1 iter: 24 12:44:05 -6.88 -4.46 -529.602662 2 1 iter: 25 12:45:14 -7.01 -4.46 -529.602941 2 1 iter: 26 12:46:23 -7.00 -4.40 -529.602766 2 1 iter: 27 12:47:32 -7.12 -4.69 -529.603074 2 1 iter: 28 12:48:39 -7.39 -4.78 -529.602557 2 1 iter: 29 12:49:46 -7.72 -4.45 -529.602867 2 1 Converged after 29 iterations. Dipole moment: (-55.308333, -36.877184, -0.307930) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +421.746369 Potential: -583.375236 External: +0.000000 XC: -390.697830 Entropy (-ST): -1.830330 Local: +23.638996 -------------------------- Free energy: -530.518032 Extrapolated: -529.602867 Dipole-layer corrected work functions: 5.684202, 6.618435 eV Fermi level: -6.15132 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23217 0.46120 0 339 -6.15195 0.33438 0 340 -6.14335 0.32007 0 341 -6.09385 0.24010 1 338 -6.19591 0.40644 1 339 -6.18870 0.39492 1 340 -6.16356 0.35370 1 341 -6.14192 0.31767 No gap Forces in eV/Ang: 0 O 0.00017 -0.01122 -0.35923 1 O -0.00005 0.00825 0.49833 2 O -0.45353 -0.00023 -0.65981 3 O 0.45331 -0.00016 -0.65977 4 O -0.00126 0.01044 0.03311 5 O 0.00521 -0.01897 -0.00365 6 O -0.03176 -0.00582 -0.01569 7 O 0.03213 -0.00554 -0.01393 8 O 0.01637 0.41418 -0.85327 9 O -0.00170 -0.04156 0.06343 10 O -0.11444 0.04552 0.13019 11 O 0.10933 0.04886 0.12876 12 O -0.00762 0.75298 0.87331 13 O -0.02041 -0.06896 0.02629 14 O 0.00043 0.00315 -0.32042 15 O -0.00046 0.00796 0.52672 16 O -0.45592 -0.00228 -0.65537 17 O 0.45593 -0.00223 -0.65536 18 O -0.00193 -0.01558 0.03861 19 O 0.00405 0.01112 0.32750 20 O -0.02346 0.00533 -0.02826 21 O 0.02377 0.00461 -0.02800 22 O 0.03205 -0.41902 -0.05434 23 O -0.00812 0.07930 0.12001 24 O -0.04669 0.02907 0.03311 25 O 0.04286 0.02725 0.03790 26 O -0.00165 -0.66095 -0.10023 27 O 0.05142 -0.34861 -0.26886 28 O -0.08608 -0.38859 -0.28262 29 O 0.00016 -0.01229 -0.34123 30 O 0.00045 -0.00682 0.49053 31 O -0.45307 0.00315 -0.66061 32 O 0.45324 0.00308 -0.66062 33 O -0.00145 0.02021 -0.02176 34 O 0.00399 -0.07739 0.47044 35 O -0.03576 -0.00543 -0.03380 36 O 0.03556 -0.00490 -0.03415 37 O 0.00369 -0.25360 -0.59380 38 O 0.00006 -0.03858 -0.01066 39 O 0.02259 0.03440 -0.03137 40 O -0.02748 0.03220 -0.03431 41 O -0.45603 -0.24074 0.05430 42 O 0.45391 -0.23126 0.03324 43 O -0.00015 -0.00523 1.40059 44 O -0.00012 0.00036 1.41131 45 O 0.00002 0.00475 1.40355 46 Ru 0.00018 -0.00454 1.63266 47 Ru 0.00069 -0.01172 -2.37951 48 Ru -0.00006 -0.01178 0.33886 49 Ru -0.00218 0.01827 -0.37560 50 Ru 0.00059 0.06920 -0.17545 51 Ru -0.00345 0.00272 0.08597 52 Ru 0.00540 -0.27793 0.05040 53 Ru 0.00842 0.01415 0.26667 54 Ru 0.00013 -0.00231 1.61370 55 Ru 0.00001 0.00271 -2.37357 56 Ru 0.00143 -0.00698 0.31652 57 Ru -0.00137 0.11298 -0.22711 58 Ru 0.00132 -0.33405 -0.29245 59 Ru -0.00166 0.06455 0.06209 60 Ru -0.00141 0.09549 0.26700 61 Ru 0.00015 0.00802 1.63241 62 Ru -0.00030 0.00549 -2.36876 63 Ru -0.00141 0.00311 0.38601 64 Ru -0.00133 -0.08204 -0.26073 65 Ru -0.00044 0.08995 0.00552 66 Ru -0.00300 0.01585 0.07952 67 Ru 0.00250 0.47156 0.51249 68 O 0.00929 0.08899 -0.08962 69 O 0.00499 -0.03286 -0.00091 70 O 0.00652 -0.10199 -0.07413 71 O 0.04282 -0.05890 0.05922 72 Ti 0.00194 0.38935 -0.67481 73 Ru 0.00801 0.71056 0.57123 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 3.197605 -0.006972 20.179373 ( 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 -0.006901 -0.012473 23.356862 ( 0.0000, 0.0000, 0.0000) 9 O 3.199229 -0.006271 22.739158 ( 0.0000, 0.0000, 0.0000) 10 O 1.245073 1.547009 21.400104 ( 0.0000, 0.0000, 0.0000) 11 O 5.150283 1.547190 21.396558 ( 0.0000, 0.0000, 0.0000) 12 O -0.001318 -0.074708 25.881494 ( 0.0000, 0.0000, 0.0000) 13 O 4.425386 1.540313 24.660791 ( 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 3.198102 3.111907 20.175559 ( 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 -0.006832 3.082511 23.367493 ( 0.0000, 0.0000, 0.0000) 23 O 3.199834 3.105665 22.719609 ( 0.0000, 0.0000, 0.0000) 24 O 1.247907 4.683062 21.430227 ( 0.0000, 0.0000, 0.0000) 25 O 5.147830 4.683573 21.428400 ( 0.0000, 0.0000, 0.0000) 26 O -0.000902 3.109918 25.732524 ( 0.0000, 0.0000, 0.0000) 27 O 4.443856 4.672725 24.684916 ( 0.0000, 0.0000, 0.0000) 28 O 1.944865 4.667848 24.676323 ( 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 3.197203 6.216850 20.181239 ( 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 -0.002914 6.201267 23.491556 ( 0.0000, 0.0000, 0.0000) 38 O 3.197985 6.218409 22.734765 ( 0.0000, 0.0000, 0.0000) 39 O 1.238967 7.771067 21.429034 ( 0.0000, 0.0000, 0.0000) 40 O 5.156159 7.770230 21.426889 ( 0.0000, 0.0000, 0.0000) 41 O 4.457608 7.746320 24.657610 ( 0.0000, 0.0000, 0.0000) 42 O 1.932583 7.749517 24.652876 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000384 0.001938 21.363815 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198214 1.549978 21.452760 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194156 0.000937 24.853040 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004805 1.531034 24.680465 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000276 3.132900 21.405608 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198047 4.658109 21.449656 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193527 3.098044 24.855545 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000102 6.226511 21.450576 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197886 7.771040 21.458674 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194026 6.215206 24.796965 ( 0.0000, 0.0000, 0.0000) 68 O 3.181559 6.211557 26.505256 ( 0.0000, 0.0000, 0.0000) 69 O 3.192827 3.128153 26.555018 ( 0.0000, 0.0000, 0.0000) 70 O 3.193456 -0.031568 26.549445 ( 0.0000, 0.0000, 0.0000) 71 O 1.962619 1.537865 24.646013 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002210 8.006776 24.592638 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003935 4.572005 24.551864 ( 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 12:52:37 -1.90 +inf -529.997055 3 1 iter: 2 12:53:43 -1.96 -2.40 -556.873255 34 1 iter: 3 12:54:55 -2.17 -1.43 -530.027202 4 1 iter: 4 12:56:03 -2.91 -2.34 -529.790804 4 1 iter: 5 12:57:13 -3.73 -2.69 -529.718722 3 1 iter: 6 12:58:17 -4.13 -2.93 -529.678402 3 1 iter: 7 12:59:27 -4.64 -3.11 -529.678336 3 1 iter: 8 13:00:35 -4.56 -3.10 -529.678595 2 1 iter: 9 13:01:45 -4.69 -3.03 -529.678524 2 1 iter: 10 13:02:49 -4.71 -3.13 -529.672905 3 1 iter: 11 13:04:00 -4.82 -3.37 -529.665722 3 1 iter: 12 13:05:08 -4.86 -3.38 -529.679299 3 1 iter: 13 13:06:19 -5.26 -3.20 -529.675125 2 1 iter: 14 13:07:22 -5.31 -3.32 -529.671007 3 1 iter: 15 13:08:32 -5.11 -3.51 -529.672426 2 1 iter: 16 13:09:39 -5.34 -3.43 -529.669007 2 1 iter: 17 13:10:49 -5.67 -3.92 -529.669046 3 1 iter: 18 13:11:53 -5.95 -3.69 -529.667946 2 1 iter: 19 13:13:03 -6.06 -4.08 -529.670868 2 1 iter: 20 13:14:09 -6.39 -3.73 -529.668913 2 1 iter: 21 13:15:19 -6.88 -3.99 -529.668912 2 1 iter: 22 13:16:21 -6.70 -4.10 -529.668477 2 1 iter: 23 13:17:31 -6.77 -4.38 -529.668833 2 1 iter: 24 13:18:37 -6.66 -4.03 -529.668267 2 1 iter: 25 13:19:47 -6.85 -4.66 -529.668071 2 1 iter: 26 13:20:50 -7.18 -4.47 -529.668919 2 1 iter: 27 13:22:01 -7.42 -4.32 -529.668388 2 1 Converged after 27 iterations. Dipole moment: (-55.330190, -36.529888, -0.311716) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +423.407867 Potential: -584.787114 External: +0.000000 XC: -390.996495 Entropy (-ST): -1.829526 Local: +23.622116 -------------------------- Free energy: -530.583152 Extrapolated: -529.668388 Dipole-layer corrected work functions: 5.683755, 6.629475 eV Fermi level: -6.15662 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23774 0.46158 0 339 -6.15673 0.33352 0 340 -6.15654 0.33320 0 341 -6.09727 0.23724 1 338 -6.20239 0.40832 1 339 -6.19549 0.39731 1 340 -6.16912 0.35415 1 341 -6.14881 0.32032 No gap Forces in eV/Ang: 0 O 0.00020 -0.00934 -0.35481 1 O -0.00008 0.00770 0.50207 2 O -0.45221 -0.00031 -0.65930 3 O 0.45200 -0.00024 -0.65925 4 O -0.00164 0.01882 0.03096 5 O 0.00509 -0.01133 -0.08974 6 O -0.03268 -0.00586 -0.01329 7 O 0.03299 -0.00561 -0.01169 8 O 0.03017 0.67632 -0.83443 9 O -0.00222 -0.03863 0.06409 10 O -0.06124 0.05135 0.08024 11 O 0.05661 0.05005 0.08118 12 O -0.00229 0.57411 0.55065 13 O -0.05093 -0.07779 0.03959 14 O 0.00042 0.00367 -0.31847 15 O -0.00044 0.00818 0.53006 16 O -0.45418 -0.00242 -0.65474 17 O 0.45421 -0.00235 -0.65471 18 O -0.00217 -0.01474 0.05265 19 O 0.00417 0.00858 0.29823 20 O -0.02376 0.00414 -0.02591 21 O 0.02402 0.00343 -0.02584 22 O 0.02701 -0.47678 -0.19931 23 O -0.00798 0.04969 0.08945 24 O -0.06274 -0.00763 0.01347 25 O 0.05923 -0.00891 0.01745 26 O -0.00459 -0.53094 -0.04364 27 O 0.00678 -0.24983 -0.30227 28 O -0.03364 -0.25920 -0.30750 29 O 0.00016 -0.01079 -0.33704 30 O 0.00047 -0.00689 0.49345 31 O -0.45194 0.00327 -0.66018 32 O 0.45210 0.00319 -0.66018 33 O -0.00169 0.01788 -0.01001 34 O 0.00389 -0.05938 0.47321 35 O -0.03667 -0.00375 -0.03231 36 O 0.03647 -0.00323 -0.03270 37 O 0.00482 -0.06576 -0.56649 38 O -0.00076 -0.05206 -0.00790 39 O 0.03566 0.02892 -0.04396 40 O -0.03882 0.02719 -0.04562 41 O -0.24764 -0.14231 -0.02210 42 O 0.25590 -0.13274 -0.02443 43 O -0.00015 -0.00474 1.40007 44 O -0.00013 0.00019 1.41025 45 O 0.00004 0.00497 1.40334 46 Ru 0.00018 -0.00438 1.63030 47 Ru 0.00066 -0.01141 -2.37632 48 Ru 0.00003 -0.01113 0.34704 49 Ru -0.00215 0.02362 -0.39907 50 Ru 0.00052 0.07085 -0.17308 51 Ru -0.00315 0.01620 0.10885 52 Ru 0.00647 -0.15206 -0.01834 53 Ru 0.00972 0.03126 0.16992 54 Ru 0.00013 -0.00245 1.61196 55 Ru -0.00004 0.00246 -2.37134 56 Ru 0.00129 -0.01039 0.32437 57 Ru -0.00131 0.12056 -0.23805 58 Ru 0.00011 -0.26906 -0.16835 59 Ru -0.00132 0.05758 0.09141 60 Ru 0.00019 0.05264 0.12489 61 Ru 0.00015 0.00776 1.62924 62 Ru -0.00031 0.00520 -2.36647 63 Ru -0.00144 0.00548 0.38472 64 Ru -0.00128 -0.10440 -0.27146 65 Ru -0.00140 0.03871 -0.03306 66 Ru -0.00258 0.01713 0.07915 67 Ru -0.00003 0.18155 0.24480 68 O 0.00950 0.04619 0.18098 69 O 0.00616 -0.04017 0.11724 70 O 0.00522 -0.08358 0.01242 71 O 0.06629 -0.06087 0.08004 72 Ti 0.00148 0.03996 -0.18853 73 Ru 0.00868 0.62124 0.78088 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 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197554 -0.006231 20.181041 ( 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 -0.005664 0.003171 23.332593 ( 0.0000, 0.0000, 0.0000) 9 O 3.199064 -0.008958 22.743414 ( 0.0000, 0.0000, 0.0000) 10 O 1.242446 1.548013 21.404730 ( 0.0000, 0.0000, 0.0000) 11 O 5.152696 1.548169 21.400967 ( 0.0000, 0.0000, 0.0000) 12 O -0.001406 -0.067083 25.902403 ( 0.0000, 0.0000, 0.0000) 13 O 4.424887 1.537008 24.661817 ( 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 3.197957 3.111266 20.177351 ( 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 -0.006432 3.073426 23.365912 ( 0.0000, 0.0000, 0.0000) 23 O 3.199456 3.108376 22.723447 ( 0.0000, 0.0000, 0.0000) 24 O 1.246963 4.684066 21.431034 ( 0.0000, 0.0000, 0.0000) 25 O 5.148626 4.684500 21.429309 ( 0.0000, 0.0000, 0.0000) 26 O -0.001160 3.098272 25.724342 ( 0.0000, 0.0000, 0.0000) 27 O 4.446156 4.668772 24.684668 ( 0.0000, 0.0000, 0.0000) 28 O 1.942355 4.662488 24.675602 ( 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 3.197137 6.217464 20.180697 ( 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 -0.003074 6.200060 23.479513 ( 0.0000, 0.0000, 0.0000) 38 O 3.197952 6.217211 22.735586 ( 0.0000, 0.0000, 0.0000) 39 O 1.239478 7.772777 21.427971 ( 0.0000, 0.0000, 0.0000) 40 O 5.155433 7.771870 21.425707 ( 0.0000, 0.0000, 0.0000) 41 O 4.452656 7.740407 24.661071 ( 0.0000, 0.0000, 0.0000) 42 O 1.937951 7.744319 24.656299 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000429 0.004105 21.354041 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198109 1.550137 21.456684 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194391 -0.004826 24.852921 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004549 1.528974 24.690733 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000267 3.127280 21.399258 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197953 4.659790 21.451537 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193428 3.098915 24.860786 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000021 6.228650 21.450642 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197724 7.771204 21.461248 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194033 6.220956 24.806288 ( 0.0000, 0.0000, 0.0000) 68 O 3.181493 6.214472 26.507945 ( 0.0000, 0.0000, 0.0000) 69 O 3.193012 3.127977 26.557593 ( 0.0000, 0.0000, 0.0000) 70 O 3.193460 -0.036459 26.548412 ( 0.0000, 0.0000, 0.0000) 71 O 1.963476 1.535085 24.648633 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002069 8.030557 24.569986 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003911 4.576808 24.546517 ( 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 13:24:43 -1.89 +inf -530.297777 3 1 iter: 2 13:25:50 -1.55 -2.16 -594.452819 31 1 iter: 3 13:27:03 -1.82 -1.28 -531.292931 37 1 iter: 4 13:28:08 -2.37 -2.11 -530.064647 3 1 iter: 5 13:29:16 -2.90 -2.43 -529.914372 3 1 iter: 6 13:30:21 -3.00 -2.56 -529.742365 3 1 iter: 7 13:31:34 -3.71 -2.99 -529.741801 3 1 iter: 8 13:32:40 -4.10 -3.13 -529.764938 3 1 iter: 9 13:33:49 -4.10 -2.98 -529.732045 3 1 iter: 10 13:34:53 -4.36 -3.24 -529.743879 3 1 iter: 11 13:36:06 -4.55 -3.16 -529.731379 3 1 iter: 12 13:37:14 -4.71 -3.36 -529.730131 3 1 iter: 13 13:38:23 -4.85 -3.51 -529.729316 2 1 iter: 14 13:39:31 -5.24 -3.41 -529.733524 3 1 iter: 15 13:40:40 -5.52 -3.50 -529.731343 3 1 iter: 16 13:41:51 -6.03 -3.96 -529.731703 2 1 iter: 17 13:43:01 -6.09 -4.03 -529.732817 2 1 iter: 18 13:44:10 -6.36 -4.10 -529.732789 2 1 iter: 19 13:45:16 -6.39 -4.09 -529.730383 2 1 iter: 20 13:46:19 -6.34 -3.70 -529.732683 2 1 iter: 21 13:47:32 -6.55 -4.35 -529.732347 2 1 iter: 22 13:48:37 -6.80 -4.12 -529.732504 2 1 iter: 23 13:49:47 -7.00 -4.51 -529.732412 2 1 iter: 24 13:50:52 -7.28 -4.69 -529.732555 2 1 iter: 25 13:52:04 -7.50 -4.55 -529.731875 2 1 Converged after 25 iterations. Dipole moment: (-55.412488, -37.524030, -0.309363) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +423.073553 Potential: -584.559225 External: +0.000000 XC: -390.944089 Entropy (-ST): -1.826883 Local: +23.611327 -------------------------- Free energy: -530.645316 Extrapolated: -529.731875 Dipole-layer corrected work functions: 5.685110, 6.623690 eV Fermi level: -6.15440 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23474 0.46046 0 339 -6.15439 0.33332 0 340 -6.15413 0.33288 0 341 -6.09343 0.23476 1 338 -6.19855 0.40575 1 339 -6.19167 0.39474 1 340 -6.16682 0.35400 1 341 -6.14846 0.32343 No gap Forces in eV/Ang: 0 O 0.00020 -0.00855 -0.35417 1 O -0.00008 0.00710 0.50480 2 O -0.45371 -0.00034 -0.66020 3 O 0.45353 -0.00028 -0.66013 4 O -0.00201 0.03070 0.03083 5 O 0.00460 -0.00372 -0.19898 6 O -0.03400 -0.00582 -0.01137 7 O 0.03418 -0.00556 -0.01001 8 O 0.00270 0.58872 -0.48262 9 O -0.00496 -0.03557 0.08022 10 O 0.01793 0.05751 0.00337 11 O -0.02172 0.05443 0.00814 12 O -0.00329 0.27613 0.09036 13 O -0.07136 -0.07594 0.06208 14 O 0.00037 0.00432 -0.31621 15 O -0.00039 0.00839 0.53304 16 O -0.45547 -0.00260 -0.65570 17 O 0.45555 -0.00252 -0.65566 18 O -0.00279 -0.01093 0.07033 19 O 0.00421 -0.00773 0.26969 20 O -0.02505 0.00310 -0.02366 21 O 0.02522 0.00241 -0.02384 22 O 0.00961 -0.27247 -0.19470 23 O -0.00612 0.01078 0.04480 24 O -0.07501 -0.04415 -0.00908 25 O 0.07166 -0.04545 -0.00767 26 O -0.00826 -0.27451 0.10466 27 O -0.04374 -0.14557 -0.27599 28 O 0.04431 -0.10484 -0.25908 29 O 0.00012 -0.01333 -0.33570 30 O 0.00050 -0.00700 0.49435 31 O -0.45341 0.00339 -0.66116 32 O 0.45356 0.00331 -0.66116 33 O -0.00194 0.01222 0.01045 34 O 0.00375 -0.05033 0.47307 35 O -0.03771 -0.00185 -0.03128 36 O 0.03749 -0.00135 -0.03177 37 O 0.00642 0.07079 -0.41414 38 O -0.00192 -0.04945 -0.00063 39 O 0.04725 0.02196 -0.06294 40 O -0.04714 0.02150 -0.06289 41 O 0.00980 -0.03862 -0.06929 42 O -0.03627 -0.03763 -0.08357 43 O -0.00014 -0.00460 1.40106 44 O -0.00014 0.00017 1.41044 45 O 0.00006 0.00501 1.40408 46 Ru 0.00017 -0.00449 1.62832 47 Ru 0.00060 -0.01043 -2.38130 48 Ru 0.00004 -0.00943 0.36206 49 Ru -0.00194 0.03023 -0.44028 50 Ru 0.00116 0.05468 -0.13275 51 Ru -0.00267 0.02553 0.11799 52 Ru 0.00670 0.03141 -0.07293 53 Ru 0.01104 0.02222 -0.05908 54 Ru 0.00013 -0.00193 1.61036 55 Ru -0.00010 0.00295 -2.37741 56 Ru 0.00107 -0.01533 0.34019 57 Ru -0.00114 0.13914 -0.25926 58 Ru -0.00123 -0.12220 0.01131 59 Ru -0.00140 0.03463 0.10929 60 Ru 0.00253 -0.00737 -0.03046 61 Ru 0.00013 0.00733 1.62674 62 Ru -0.00034 0.00394 -2.37326 63 Ru -0.00149 0.00792 0.38607 64 Ru -0.00102 -0.12838 -0.29397 65 Ru -0.00224 -0.01241 -0.08336 66 Ru -0.00214 0.01317 0.05692 67 Ru 0.00017 -0.16506 -0.03118 68 O 0.01743 0.00846 0.39980 69 O 0.00538 -0.04464 0.20663 70 O 0.00094 -0.06653 0.08587 71 O 0.07788 -0.05576 0.10591 72 Ti 0.00178 -0.10481 0.20466 73 Ru 0.00590 0.29686 0.70263 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 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197493 -0.005330 20.182318 ( 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 -0.005038 0.020981 23.313771 ( 0.0000, 0.0000, 0.0000) 9 O 3.198889 -0.010738 22.746685 ( 0.0000, 0.0000, 0.0000) 10 O 1.241722 1.549657 21.406531 ( 0.0000, 0.0000, 0.0000) 11 O 5.153254 1.549747 21.402735 ( 0.0000, 0.0000, 0.0000) 12 O -0.001503 -0.058597 25.910377 ( 0.0000, 0.0000, 0.0000) 13 O 4.423475 1.534365 24.663546 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197843 3.110803 20.179385 ( 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 -0.006294 3.066103 23.362153 ( 0.0000, 0.0000, 0.0000) 23 O 3.199184 3.109619 22.725955 ( 0.0000, 0.0000, 0.0000) 24 O 1.245229 4.683727 21.431239 ( 0.0000, 0.0000, 0.0000) 25 O 5.150229 4.684109 21.429578 ( 0.0000, 0.0000, 0.0000) 26 O -0.001439 3.088950 25.722885 ( 0.0000, 0.0000, 0.0000) 27 O 4.445854 4.664406 24.679383 ( 0.0000, 0.0000, 0.0000) 28 O 1.942817 4.658346 24.670484 ( 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 3.197073 6.217957 20.180690 ( 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 -0.003108 6.201479 23.464654 ( 0.0000, 0.0000, 0.0000) 38 O 3.197899 6.215932 22.735871 ( 0.0000, 0.0000, 0.0000) 39 O 1.240431 7.773719 21.426300 ( 0.0000, 0.0000, 0.0000) 40 O 5.154402 7.772774 21.423993 ( 0.0000, 0.0000, 0.0000) 41 O 4.450282 7.737889 24.660932 ( 0.0000, 0.0000, 0.0000) 42 O 1.939936 7.742158 24.655935 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000428 0.006151 21.348366 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198017 1.550544 21.460431 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194622 -0.007386 24.852224 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004245 1.527636 24.693371 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000287 3.122319 21.396614 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197888 4.661053 21.454247 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193426 3.099451 24.863367 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000052 6.229592 21.449797 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197618 7.771504 21.463338 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194032 6.220317 24.811565 ( 0.0000, 0.0000, 0.0000) 68 O 3.181781 6.215890 26.514444 ( 0.0000, 0.0000, 0.0000) 69 O 3.193167 3.127012 26.561293 ( 0.0000, 0.0000, 0.0000) 70 O 3.193438 -0.039664 26.548883 ( 0.0000, 0.0000, 0.0000) 71 O 1.965116 1.533037 24.651816 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001977 8.036486 24.568090 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003795 4.583531 24.558436 ( 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 13:54:47 -2.28 +inf -529.817860 3 1 iter: 2 13:55:58 -2.78 -2.64 -530.251744 4 1 iter: 3 13:57:05 -3.06 -2.38 -530.404347 3 1 iter: 4 13:58:16 -3.46 -2.14 -529.895679 2 1 iter: 5 13:59:21 -4.21 -2.62 -529.821603 3 1 iter: 6 14:00:32 -4.33 -2.91 -529.776075 3 1 iter: 7 14:01:38 -4.81 -3.23 -529.774545 3 1 iter: 8 14:02:48 -4.68 -3.36 -529.770875 3 1 iter: 9 14:03:53 -4.68 -3.47 -529.781407 2 1 iter: 10 14:05:03 -4.90 -3.25 -529.774280 2 1 iter: 11 14:06:11 -5.08 -3.58 -529.766286 3 1 iter: 12 14:07:20 -5.23 -3.42 -529.775277 3 1 iter: 13 14:08:26 -5.31 -3.58 -529.769324 3 1 iter: 14 14:09:32 -5.57 -3.73 -529.769728 2 1 iter: 15 14:10:42 -6.09 -3.84 -529.771418 2 1 iter: 16 14:11:51 -6.07 -3.75 -529.769753 2 1 iter: 17 14:12:58 -6.34 -3.92 -529.770163 2 1 iter: 18 14:14:02 -6.22 -4.22 -529.770826 2 1 iter: 19 14:15:15 -6.87 -4.33 -529.770446 2 1 iter: 20 14:16:23 -6.85 -4.46 -529.771046 2 1 iter: 21 14:17:31 -6.97 -4.53 -529.770432 2 1 iter: 22 14:18:34 -7.06 -4.45 -529.771136 2 1 iter: 23 14:19:46 -7.44 -4.45 -529.770837 2 1 Converged after 23 iterations. Dipole moment: (-55.461852, -39.203305, -0.306969) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +420.440036 Potential: -582.407000 External: +0.000000 XC: -390.516761 Entropy (-ST): -1.822249 Local: +23.624012 -------------------------- Free energy: -530.681961 Extrapolated: -529.770837 Dipole-layer corrected work functions: 5.684383, 6.615701 eV Fermi level: -6.15004 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23084 0.46112 0 339 -6.14999 0.33324 0 340 -6.13814 0.31352 0 341 -6.09020 0.23647 1 338 -6.19081 0.40035 1 339 -6.18252 0.38700 1 340 -6.16304 0.35496 1 341 -6.14370 0.32277 No gap Forces in eV/Ang: 0 O 0.00019 -0.00881 -0.35368 1 O -0.00006 0.00693 0.50628 2 O -0.45364 -0.00046 -0.65877 3 O 0.45348 -0.00041 -0.65870 4 O -0.00203 0.03850 0.03317 5 O 0.00436 0.00201 -0.26620 6 O -0.03501 -0.00568 -0.00992 7 O 0.03511 -0.00544 -0.00878 8 O -0.02515 0.29887 0.04309 9 O -0.00596 -0.02211 0.08863 10 O 0.07533 0.05164 -0.05500 11 O -0.07429 0.04933 -0.04532 12 O -0.00664 0.07842 -0.08803 13 O -0.05106 -0.06994 0.06340 14 O 0.00033 0.00445 -0.31148 15 O -0.00033 0.00841 0.53533 16 O -0.45549 -0.00276 -0.65436 17 O 0.45557 -0.00268 -0.65431 18 O -0.00309 -0.00508 0.07439 19 O 0.00416 -0.02733 0.25972 20 O -0.02674 0.00214 -0.02195 21 O 0.02685 0.00145 -0.02236 22 O 0.00297 -0.02256 -0.07986 23 O -0.00482 -0.01486 0.01498 24 O -0.06710 -0.05947 -0.02261 25 O 0.06291 -0.06047 -0.02265 26 O -0.01134 -0.12396 0.18659 27 O -0.08892 -0.07593 -0.19763 28 O 0.09332 0.00415 -0.15973 29 O 0.00009 -0.01795 -0.33519 30 O 0.00051 -0.00697 0.49457 31 O -0.45293 0.00363 -0.65975 32 O 0.45307 0.00355 -0.65975 33 O -0.00175 0.00500 0.02614 34 O 0.00357 -0.05495 0.46607 35 O -0.03851 -0.00010 -0.03078 36 O 0.03826 0.00039 -0.03138 37 O 0.00349 0.03239 -0.21092 38 O -0.00254 -0.03079 0.00994 39 O 0.04247 0.01929 -0.07684 40 O -0.04028 0.02020 -0.07688 41 O 0.16568 -0.00073 -0.06763 42 O -0.19028 -0.01109 -0.07930 43 O -0.00012 -0.00441 1.40182 44 O -0.00013 -0.00034 1.41089 45 O 0.00008 0.00499 1.40444 46 Ru 0.00016 -0.00454 1.63103 47 Ru 0.00053 -0.00979 -2.37832 48 Ru -0.00006 -0.00687 0.37987 49 Ru -0.00176 0.03522 -0.46878 50 Ru 0.00033 0.02067 -0.08519 51 Ru -0.00190 0.01937 0.09482 52 Ru 0.00308 0.12021 -0.02367 53 Ru 0.00739 0.00919 -0.18477 54 Ru 0.00012 -0.00150 1.61269 55 Ru -0.00014 0.00377 -2.37373 56 Ru 0.00086 -0.01965 0.36245 57 Ru -0.00096 0.15215 -0.27489 58 Ru -0.00279 0.02781 0.11260 59 Ru -0.00173 0.00509 0.08832 60 Ru 0.00611 -0.04228 -0.02629 61 Ru 0.00012 0.00724 1.62950 62 Ru -0.00037 0.00292 -2.37098 63 Ru -0.00156 0.00887 0.39299 64 Ru -0.00083 -0.13781 -0.31443 65 Ru -0.00198 -0.02314 -0.09835 66 Ru -0.00141 0.01035 0.02886 67 Ru -0.00226 -0.31055 -0.05875 68 O 0.02898 -0.00737 0.34893 69 O 0.00011 -0.03725 0.15282 70 O -0.00330 -0.06420 0.06319 71 O 0.05463 -0.05362 0.10133 72 Ti -0.00060 0.15759 0.06097 73 Ru 0.00270 0.00613 0.37444 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru ORu 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 -0.004087 20.183674 ( 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 -0.005213 0.036061 23.304995 ( 0.0000, 0.0000, 0.0000) 9 O 3.198678 -0.012101 22.750170 ( 0.0000, 0.0000, 0.0000) 10 O 1.242753 1.551597 21.406388 ( 0.0000, 0.0000, 0.0000) 11 O 5.152166 1.551615 21.402753 ( 0.0000, 0.0000, 0.0000) 12 O -0.001694 -0.051994 25.912877 ( 0.0000, 0.0000, 0.0000) 13 O 4.421893 1.531646 24.665722 ( 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 3.197721 3.110464 20.181898 ( 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 -0.006213 3.062437 23.359078 ( 0.0000, 0.0000, 0.0000) 23 O 3.198940 3.110005 22.727701 ( 0.0000, 0.0000, 0.0000) 24 O 1.243063 4.682467 21.430950 ( 0.0000, 0.0000, 0.0000) 25 O 5.152234 4.682805 21.429323 ( 0.0000, 0.0000, 0.0000) 26 O -0.001816 3.081404 25.725576 ( 0.0000, 0.0000, 0.0000) 27 O 4.443749 4.660375 24.672765 ( 0.0000, 0.0000, 0.0000) 28 O 1.945071 4.655977 24.664689 ( 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 3.197004 6.218320 20.181198 ( 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 -0.003091 6.202545 23.451716 ( 0.0000, 0.0000, 0.0000) 38 O 3.197821 6.214744 22.736209 ( 0.0000, 0.0000, 0.0000) 39 O 1.241669 7.774539 21.423867 ( 0.0000, 0.0000, 0.0000) 40 O 5.153165 7.773591 21.421531 ( 0.0000, 0.0000, 0.0000) 41 O 4.451601 7.736610 24.659534 ( 0.0000, 0.0000, 0.0000) 42 O 1.937998 7.740873 24.654220 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000428 0.007681 21.344057 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197930 1.551034 21.464181 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194799 -0.007142 24.852088 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003953 1.526616 24.691251 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000353 3.119957 21.397047 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197818 4.661781 21.457275 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193546 3.099150 24.865281 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000126 6.229897 21.447807 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197536 7.771877 21.465005 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193976 6.214591 24.815153 ( 0.0000, 0.0000, 0.0000) 68 O 3.182523 6.216591 26.522861 ( 0.0000, 0.0000, 0.0000) 69 O 3.193227 3.125762 26.565217 ( 0.0000, 0.0000, 0.0000) 70 O 3.193342 -0.042676 26.549707 ( 0.0000, 0.0000, 0.0000) 71 O 1.966894 1.530938 24.655484 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001944 8.043033 24.568187 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003678 4.587226 24.572066 ( 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 14:22:30 -2.35 +inf -530.517053 4 1 iter: 2 14:23:38 -1.51 -2.11 -609.485708 3 1 iter: 3 14:24:47 -1.65 -1.24 -530.655248 35 1 iter: 4 14:25:56 -2.24 -2.27 -530.468437 4 1 iter: 5 14:27:01 -2.73 -2.25 -529.944960 3 1 iter: 6 14:28:08 -3.11 -2.73 -529.893002 3 1 iter: 7 14:29:18 -3.06 -2.78 -529.815818 3 1 iter: 8 14:30:27 -3.80 -2.66 -529.821927 3 1 iter: 9 14:31:34 -4.17 -3.04 -529.793274 3 1 iter: 10 14:32:37 -4.39 -3.38 -529.791358 2 1 iter: 11 14:33:50 -4.62 -3.53 -529.803075 2 1 iter: 12 14:34:57 -4.91 -3.15 -529.800679 3 1 iter: 13 14:36:05 -5.22 -3.31 -529.800349 2 1 iter: 14 14:37:11 -5.17 -3.31 -529.790608 3 1 iter: 15 14:38:24 -5.27 -3.76 -529.788195 2 1 iter: 16 14:39:30 -5.96 -3.67 -529.790482 2 1 iter: 17 14:40:37 -5.93 -4.10 -529.788115 2 1 iter: 18 14:41:40 -6.15 -3.81 -529.790397 2 1 iter: 19 14:42:52 -6.49 -4.10 -529.789426 2 1 iter: 20 14:43:59 -6.73 -4.09 -529.790409 2 1 iter: 21 14:45:09 -6.95 -4.34 -529.789529 2 1 iter: 22 14:46:11 -6.91 -4.06 -529.789838 2 1 iter: 23 14:47:22 -6.83 -4.25 -529.790394 2 1 iter: 24 14:48:29 -7.00 -4.69 -529.790631 2 1 iter: 25 14:49:39 -7.59 -4.71 -529.790387 2 1 Converged after 25 iterations. Dipole moment: (-55.445689, -40.644953, -0.307271) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +418.069178 Potential: -580.453598 External: +0.000000 XC: -390.130871 Entropy (-ST): -1.819637 Local: +23.634722 -------------------------- Free energy: -530.700206 Extrapolated: -529.790387 Dipole-layer corrected work functions: 5.684480, 6.616714 eV Fermi level: -6.15060 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23186 0.46178 0 339 -6.15026 0.33277 0 340 -6.12954 0.29837 0 341 -6.09214 0.23859 1 338 -6.19003 0.39822 1 339 -6.17994 0.38190 1 340 -6.16404 0.35570 1 341 -6.14281 0.32036 No gap Forces in eV/Ang: 0 O 0.00015 -0.00730 -0.35430 1 O -0.00000 0.00710 0.50970 2 O -0.45377 -0.00062 -0.66004 3 O 0.45362 -0.00057 -0.65996 4 O -0.00149 0.03595 0.02818 5 O 0.00443 0.00633 -0.31442 6 O -0.03615 -0.00523 -0.00812 7 O 0.03620 -0.00501 -0.00724 8 O -0.01102 0.03482 0.26862 9 O -0.00431 -0.00249 0.07314 10 O 0.08555 0.03426 -0.07450 11 O -0.08587 0.03264 -0.06978 12 O -0.00573 0.00077 -0.14224 13 O -0.01232 -0.03625 0.04772 14 O 0.00030 0.00308 -0.30768 15 O -0.00024 0.00896 0.53919 16 O -0.45559 -0.00275 -0.65569 17 O 0.45565 -0.00268 -0.65563 18 O -0.00264 0.00505 0.05498 19 O 0.00393 -0.03949 0.26462 20 O -0.02831 0.00120 -0.01897 21 O 0.02833 0.00052 -0.01957 22 O 0.00151 0.14110 0.04962 23 O -0.00417 -0.03035 0.00400 24 O -0.04023 -0.05260 -0.02491 25 O 0.03441 -0.05287 -0.02638 26 O -0.00716 0.00005 0.18959 27 O -0.09406 -0.01110 -0.09242 28 O 0.08764 0.03642 -0.06654 29 O 0.00009 -0.02092 -0.33519 30 O 0.00051 -0.00740 0.49770 31 O -0.45236 0.00370 -0.66112 32 O 0.45251 0.00362 -0.66111 33 O -0.00105 -0.00255 0.03659 34 O 0.00339 -0.05936 0.45667 35 O -0.03947 0.00149 -0.02810 36 O 0.03918 0.00197 -0.02880 37 O 0.00875 -0.04713 0.01580 38 O -0.00230 0.00098 0.01931 39 O 0.01842 0.02229 -0.07529 40 O -0.01517 0.02365 -0.07455 41 O 0.19140 -0.00001 -0.04488 42 O -0.19800 -0.01698 -0.04308 43 O -0.00008 -0.00399 1.40311 44 O -0.00011 -0.00074 1.41227 45 O 0.00009 0.00454 1.40506 46 Ru 0.00016 -0.00450 1.63039 47 Ru 0.00044 -0.00954 -2.37557 48 Ru -0.00022 -0.00409 0.39948 49 Ru -0.00159 0.04430 -0.48022 50 Ru -0.00047 0.01186 -0.02731 51 Ru -0.00160 0.00685 0.05712 52 Ru -0.00130 0.04939 0.02676 53 Ru 0.00220 0.04768 -0.17938 54 Ru 0.00011 -0.00102 1.61112 55 Ru -0.00015 0.00488 -2.37006 56 Ru 0.00054 -0.02353 0.38833 57 Ru -0.00072 0.15637 -0.28449 58 Ru -0.00274 0.09200 0.11686 59 Ru -0.00238 -0.01131 0.05170 60 Ru 0.00697 -0.06282 0.02141 61 Ru 0.00011 0.00697 1.62815 62 Ru -0.00039 0.00183 -2.36836 63 Ru -0.00162 0.00923 0.40445 64 Ru -0.00078 -0.14536 -0.32995 65 Ru -0.00150 -0.02078 -0.07205 66 Ru -0.00043 0.00481 0.01286 67 Ru -0.00294 -0.23395 0.04721 68 O 0.01875 -0.01575 0.14543 69 O -0.00597 -0.02695 0.06642 70 O -0.00808 -0.06662 0.02630 71 O 0.01705 -0.02970 0.08236 72 Ti -0.00592 0.23404 -0.04473 73 Ru 0.00171 -0.10497 0.07618 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 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 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 3.197368 -0.003007 20.184622 ( 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 -0.005455 0.042508 23.306266 ( 0.0000, 0.0000, 0.0000) 9 O 3.198533 -0.012530 22.752572 ( 0.0000, 0.0000, 0.0000) 10 O 1.244672 1.552944 21.404862 ( 0.0000, 0.0000, 0.0000) 11 O 5.150216 1.552906 21.401362 ( 0.0000, 0.0000, 0.0000) 12 O -0.001861 -0.048873 25.910833 ( 0.0000, 0.0000, 0.0000) 13 O 4.421095 1.530134 24.667370 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197634 3.110455 20.183750 ( 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 -0.006152 3.063396 23.358656 ( 0.0000, 0.0000, 0.0000) 23 O 3.198783 3.109520 22.728373 ( 0.0000, 0.0000, 0.0000) 24 O 1.241547 4.681020 21.430383 ( 0.0000, 0.0000, 0.0000) 25 O 5.153585 4.681341 21.428743 ( 0.0000, 0.0000, 0.0000) 26 O -0.002066 3.078543 25.730288 ( 0.0000, 0.0000, 0.0000) 27 O 4.441143 4.658532 24.668280 ( 0.0000, 0.0000, 0.0000) 28 O 1.947550 4.655530 24.660920 ( 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 3.196963 6.218398 20.182060 ( 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 -0.002897 6.202020 23.446969 ( 0.0000, 0.0000, 0.0000) 38 O 3.197752 6.214355 22.736615 ( 0.0000, 0.0000, 0.0000) 39 O 1.242430 7.775174 21.421616 ( 0.0000, 0.0000, 0.0000) 40 O 5.152471 7.774249 21.419288 ( 0.0000, 0.0000, 0.0000) 41 O 4.455103 7.736313 24.657955 ( 0.0000, 0.0000, 0.0000) 42 O 1.934159 7.740250 24.652557 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000434 0.008502 21.342430 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197870 1.551322 21.466486 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194835 -0.006491 24.852628 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003810 1.527231 24.687052 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000425 3.120464 21.399262 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197752 4.661841 21.459302 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193716 3.097998 24.866499 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000177 6.229607 21.445862 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197504 7.772116 21.465840 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193902 6.208615 24.817730 ( 0.0000, 0.0000, 0.0000) 68 O 3.183126 6.216463 26.528094 ( 0.0000, 0.0000, 0.0000) 69 O 3.193133 3.124764 26.567635 ( 0.0000, 0.0000, 0.0000) 70 O 3.193161 -0.044831 26.550431 ( 0.0000, 0.0000, 0.0000) 71 O 1.967853 1.529755 24.658273 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002049 8.047644 24.568927 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003588 4.587702 24.580188 ( 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 14:52:19 -2.72 +inf -530.057730 3 1 iter: 2 14:53:25 -1.87 -2.31 -566.736316 3 1 iter: 3 14:54:35 -2.07 -1.36 -530.231346 4 1 iter: 4 14:55:38 -2.72 -2.38 -529.913385 3 1 iter: 5 14:56:49 -3.24 -2.68 -529.836674 2 1 iter: 6 14:57:57 -3.70 -3.06 -529.818793 3 1 iter: 7 14:59:07 -3.88 -3.17 -529.795873 3 1 iter: 8 15:00:11 -4.75 -3.19 -529.814692 3 1 iter: 9 15:01:21 -4.93 -3.19 -529.802682 2 1 iter: 10 15:02:29 -5.08 -3.65 -529.804689 2 1 iter: 11 15:03:39 -5.27 -3.50 -529.803716 2 1 iter: 12 15:04:42 -5.45 -3.62 -529.801984 2 1 iter: 13 15:05:52 -5.52 -3.77 -529.798565 2 1 iter: 14 15:06:59 -6.03 -3.77 -529.800515 2 1 iter: 15 15:08:08 -6.31 -3.94 -529.799913 2 1 iter: 16 15:09:16 -6.42 -4.11 -529.799887 2 1 iter: 17 15:10:26 -6.42 -4.35 -529.798773 2 1 iter: 18 15:11:33 -7.09 -4.09 -529.799477 2 1 iter: 19 15:12:42 -7.37 -4.29 -529.799612 2 1 iter: 20 15:13:47 -7.37 -4.46 -529.799540 2 1 iter: 21 15:14:59 -7.28 -4.51 -529.799598 2 1 iter: 22 15:16:07 -7.20 -4.35 -529.799927 2 1 iter: 23 15:17:18 -7.70 -4.96 -529.799867 2 1 Converged after 23 iterations. Dipole moment: (-55.424319, -41.276538, -0.308444) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +417.030066 Potential: -579.593178 External: +0.000000 XC: -389.966059 Entropy (-ST): -1.819088 Local: +23.638848 -------------------------- Free energy: -530.709411 Extrapolated: -529.799867 Dipole-layer corrected work functions: 5.684545, 6.620338 eV Fermi level: -6.15244 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23360 0.46163 0 339 -6.15150 0.33177 0 340 -6.12819 0.29310 0 341 -6.09512 0.24034 1 338 -6.19125 0.39721 1 339 -6.18131 0.38111 1 340 -6.16601 0.35591 1 341 -6.14371 0.31880 No gap Forces in eV/Ang: 0 O 0.00011 -0.00514 -0.35538 1 O 0.00004 0.00739 0.51062 2 O -0.45431 -0.00079 -0.65984 3 O 0.45418 -0.00075 -0.65976 4 O -0.00087 0.02491 0.01956 5 O 0.00447 0.01054 -0.33054 6 O -0.03716 -0.00476 -0.00854 7 O 0.03718 -0.00458 -0.00788 8 O -0.01406 -0.00159 0.15805 9 O -0.00354 0.00414 0.05865 10 O 0.05253 0.02649 -0.05827 11 O -0.05775 0.02531 -0.05950 12 O -0.00543 0.02296 -0.09920 13 O 0.01776 -0.01218 0.03356 14 O 0.00028 0.00167 -0.30667 15 O -0.00018 0.00952 0.54029 16 O -0.45610 -0.00264 -0.65549 17 O 0.45615 -0.00257 -0.65543 18 O -0.00208 0.01007 0.03067 19 O 0.00368 -0.04117 0.27663 20 O -0.02932 0.00060 -0.01788 21 O 0.02928 -0.00004 -0.01861 22 O 0.00456 0.17022 0.10280 23 O -0.00427 -0.03082 0.00998 24 O -0.01192 -0.02784 -0.01615 25 O 0.00543 -0.02718 -0.01878 26 O -0.00151 0.04940 0.12213 27 O -0.06503 -0.00676 -0.02437 28 O 0.05519 -0.00047 -0.01210 29 O 0.00009 -0.02159 -0.33590 30 O 0.00051 -0.00775 0.49919 31 O -0.45239 0.00372 -0.66100 32 O 0.45253 0.00364 -0.66100 33 O -0.00026 -0.00698 0.03417 34 O 0.00316 -0.06264 0.44619 35 O -0.04049 0.00246 -0.02708 36 O 0.04019 0.00293 -0.02788 37 O 0.00210 -0.10488 0.05764 38 O -0.00182 0.01965 0.01499 39 O -0.00470 0.02446 -0.06199 40 O 0.00811 0.02595 -0.05569 41 O 0.11422 -0.02503 -0.01008 42 O -0.09904 -0.04390 0.00400 43 O -0.00005 -0.00366 1.40137 44 O -0.00009 -0.00113 1.41080 45 O 0.00008 0.00423 1.40283 46 Ru 0.00016 -0.00445 1.63256 47 Ru 0.00036 -0.00980 -2.37721 48 Ru -0.00033 -0.00199 0.40967 49 Ru -0.00147 0.05018 -0.47876 50 Ru -0.00053 0.01570 0.01468 51 Ru -0.00180 -0.00439 0.02362 52 Ru -0.00354 -0.05041 0.04340 53 Ru -0.00025 0.09641 -0.07328 54 Ru 0.00010 -0.00087 1.61243 55 Ru -0.00016 0.00571 -2.37069 56 Ru 0.00033 -0.02532 0.40345 57 Ru -0.00055 0.15226 -0.28745 58 Ru -0.00230 0.06674 0.06288 59 Ru -0.00288 -0.01204 0.02358 60 Ru 0.00444 -0.06300 0.05496 61 Ru 0.00010 0.00693 1.62946 62 Ru -0.00040 0.00128 -2.36970 63 Ru -0.00165 0.00902 0.41220 64 Ru -0.00075 -0.14701 -0.33806 65 Ru -0.00075 -0.00624 -0.02515 66 Ru 0.00011 0.00172 0.01073 67 Ru -0.00249 -0.08078 0.09864 68 O 0.00742 -0.01178 0.01751 69 O -0.00682 -0.02037 0.01611 70 O -0.01014 -0.07359 0.00618 71 O -0.01222 -0.01060 0.06107 72 Ti -0.00755 0.17065 -0.06322 73 Ru -0.00018 -0.08467 -0.04928 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 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 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 3.197311 -0.001703 20.185771 ( 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 -0.005948 0.048494 23.308124 ( 0.0000, 0.0000, 0.0000) 9 O 3.198346 -0.012901 22.755729 ( 0.0000, 0.0000, 0.0000) 10 O 1.246898 1.554517 21.402852 ( 0.0000, 0.0000, 0.0000) 11 O 5.147822 1.554411 21.399396 ( 0.0000, 0.0000, 0.0000) 12 O -0.002102 -0.045628 25.908625 ( 0.0000, 0.0000, 0.0000) 13 O 4.420881 1.528641 24.669289 ( 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 3.197522 3.110633 20.185771 ( 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 -0.005959 3.066748 23.360205 ( 0.0000, 0.0000, 0.0000) 23 O 3.198558 3.108672 22.729287 ( 0.0000, 0.0000, 0.0000) 24 O 1.240210 4.679499 21.429696 ( 0.0000, 0.0000, 0.0000) 25 O 5.154660 4.679820 21.427992 ( 0.0000, 0.0000, 0.0000) 26 O -0.002271 3.076990 25.735656 ( 0.0000, 0.0000, 0.0000) 27 O 4.438179 4.656805 24.664592 ( 0.0000, 0.0000, 0.0000) 28 O 1.950186 4.654730 24.657933 ( 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 6.218330 20.183354 ( 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 -0.002743 6.199347 23.444216 ( 0.0000, 0.0000, 0.0000) 38 O 3.197664 6.214419 22.737232 ( 0.0000, 0.0000, 0.0000) 39 O 1.242879 7.776259 21.418674 ( 0.0000, 0.0000, 0.0000) 40 O 5.152131 7.775379 21.416506 ( 0.0000, 0.0000, 0.0000) 41 O 4.459523 7.735175 24.656855 ( 0.0000, 0.0000, 0.0000) 42 O 1.929869 7.738510 24.651677 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000449 0.009577 21.341055 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197782 1.551448 21.468807 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194798 -0.007548 24.853738 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003694 1.529873 24.683419 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000522 3.121762 21.401762 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197638 4.661754 21.461349 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193913 3.095840 24.868600 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000231 6.229335 21.443959 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197476 7.772334 21.466832 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193801 6.203212 24.821719 ( 0.0000, 0.0000, 0.0000) 68 O 3.183689 6.216255 26.532681 ( 0.0000, 0.0000, 0.0000) 69 O 3.192942 3.123609 26.570066 ( 0.0000, 0.0000, 0.0000) 70 O 3.192819 -0.048215 26.551188 ( 0.0000, 0.0000, 0.0000) 71 O 1.968319 1.528564 24.661665 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002270 8.055045 24.567206 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003532 4.586955 24.584904 ( 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 15:19:58 -2.73 +inf -529.844202 3 1 iter: 2 15:21:08 -2.47 -2.63 -538.209260 3 1 iter: 3 15:22:15 -2.61 -1.66 -529.877240 3 1 iter: 4 15:23:24 -3.34 -2.84 -529.842110 3 1 iter: 5 15:24:29 -4.02 -2.91 -529.820764 3 1 iter: 6 15:25:36 -4.26 -3.33 -529.805051 3 1 iter: 7 15:26:45 -4.92 -3.47 -529.807466 2 1 iter: 8 15:27:54 -5.17 -3.64 -529.812948 2 1 iter: 9 15:28:59 -5.25 -3.40 -529.805403 2 1 iter: 10 15:30:05 -5.45 -3.58 -529.809556 2 1 iter: 11 15:31:16 -5.49 -3.61 -529.807955 2 1 iter: 12 15:32:25 -5.60 -3.87 -529.805257 3 1 iter: 13 15:33:32 -5.77 -3.68 -529.804976 3 1 iter: 14 15:34:38 -6.07 -3.87 -529.806283 2 1 iter: 15 15:35:50 -6.33 -4.27 -529.805872 2 1 iter: 16 15:36:57 -6.50 -4.35 -529.805753 2 1 iter: 17 15:38:06 -6.79 -4.25 -529.806520 2 1 iter: 18 15:39:08 -7.27 -4.35 -529.805974 2 1 iter: 19 15:40:19 -7.24 -4.56 -529.806003 2 1 iter: 20 15:41:27 -7.56 -4.39 -529.806024 2 1 Converged after 20 iterations. Dipole moment: (-55.381136, -41.676065, -0.309271) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.711871 Potential: -579.339552 External: +0.000000 XC: -389.908674 Entropy (-ST): -1.819472 Local: +23.640066 -------------------------- Free energy: -530.715761 Extrapolated: -529.806024 Dipole-layer corrected work functions: 5.684422, 6.622725 eV Fermi level: -6.15357 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23468 0.46156 0 339 -6.15191 0.33056 0 340 -6.12910 0.29274 0 341 -6.09681 0.24118 1 338 -6.19180 0.39628 1 339 -6.18331 0.38253 1 340 -6.16722 0.35604 1 341 -6.14460 0.31838 No gap Forces in eV/Ang: 0 O 0.00006 -0.00206 -0.35700 1 O 0.00008 0.00778 0.51220 2 O -0.45551 -0.00100 -0.65829 3 O 0.45540 -0.00095 -0.65821 4 O -0.00014 0.00747 0.00454 5 O 0.00461 0.01715 -0.34800 6 O -0.03865 -0.00409 -0.00977 7 O 0.03865 -0.00399 -0.00940 8 O -0.01199 0.05215 -0.00129 9 O -0.00336 0.00404 0.04205 10 O 0.01522 0.02425 -0.03417 11 O -0.02285 0.02404 -0.03828 12 O -0.00493 0.05502 -0.05103 13 O 0.02899 0.01014 0.02457 14 O 0.00026 0.00066 -0.30771 15 O -0.00010 0.01017 0.54211 16 O -0.45728 -0.00248 -0.65393 17 O 0.45731 -0.00242 -0.65385 18 O -0.00150 0.01330 0.00172 19 O 0.00329 -0.03931 0.28589 20 O -0.03096 0.00017 -0.01671 21 O 0.03085 -0.00039 -0.01759 22 O 0.00999 0.13942 0.10868 23 O -0.00410 -0.02973 0.01615 24 O 0.01618 -0.00027 -0.00555 25 O -0.02203 0.00128 -0.00914 26 O 0.00189 0.08877 0.05730 27 O -0.02807 -0.02379 0.02380 28 O 0.02201 -0.03908 0.03197 29 O 0.00011 -0.02202 -0.33688 30 O 0.00051 -0.00806 0.50169 31 O -0.45308 0.00372 -0.65965 32 O 0.45323 0.00364 -0.65964 33 O 0.00066 -0.00942 0.02601 34 O 0.00286 -0.06509 0.43359 35 O -0.04255 0.00332 -0.02595 36 O 0.04226 0.00376 -0.02693 37 O -0.00395 -0.12156 0.04812 38 O -0.00120 0.03505 0.00726 39 O -0.02526 0.02292 -0.02961 40 O 0.02688 0.02507 -0.01881 41 O 0.01828 -0.04197 0.02037 42 O -0.00484 -0.06532 0.03250 43 O -0.00002 -0.00339 1.40043 44 O -0.00007 -0.00148 1.41016 45 O 0.00008 0.00388 1.40134 46 Ru 0.00015 -0.00430 1.63609 47 Ru 0.00027 -0.01016 -2.37629 48 Ru -0.00040 -0.00007 0.42039 49 Ru -0.00140 0.05386 -0.47496 50 Ru -0.00095 0.03056 0.03642 51 Ru -0.00255 -0.01487 -0.00708 52 Ru -0.00303 -0.12056 0.02640 53 Ru -0.00081 0.11417 0.03111 54 Ru 0.00010 -0.00079 1.61532 55 Ru -0.00018 0.00650 -2.36888 56 Ru 0.00013 -0.02670 0.41988 57 Ru -0.00039 0.14734 -0.28939 58 Ru -0.00236 0.01030 -0.00387 59 Ru -0.00299 -0.00758 -0.00327 60 Ru 0.00045 -0.05713 0.05708 61 Ru 0.00009 0.00677 1.63192 62 Ru -0.00041 0.00071 -2.36855 63 Ru -0.00165 0.00882 0.42274 64 Ru -0.00077 -0.14802 -0.34500 65 Ru -0.00054 0.01129 0.01858 66 Ru 0.00089 0.00235 0.01283 67 Ru 0.00137 0.05052 0.07698 68 O 0.00412 -0.00249 -0.03465 69 O -0.00414 -0.01575 -0.00081 70 O -0.01194 -0.08773 0.00682 71 O -0.02303 0.00565 0.04124 72 Ti -0.00302 0.04349 -0.01230 73 Ru -0.00354 -0.01121 -0.09447 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 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 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 3.197268 -0.000656 20.186697 ( 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 -0.006487 0.054679 23.308097 ( 0.0000, 0.0000, 0.0000) 9 O 3.198144 -0.013243 22.758888 ( 0.0000, 0.0000, 0.0000) 10 O 1.248610 1.556106 21.401064 ( 0.0000, 0.0000, 0.0000) 11 O 5.145853 1.555946 21.397567 ( 0.0000, 0.0000, 0.0000) 12 O -0.002364 -0.042244 25.907099 ( 0.0000, 0.0000, 0.0000) 13 O 4.421143 1.527619 24.671130 ( 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 3.197410 3.110963 20.187272 ( 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 -0.005600 3.070876 23.362914 ( 0.0000, 0.0000, 0.0000) 23 O 3.198312 3.107659 22.730361 ( 0.0000, 0.0000, 0.0000) 24 O 1.239537 4.678480 21.429147 ( 0.0000, 0.0000, 0.0000) 25 O 5.155043 4.678827 21.427338 ( 0.0000, 0.0000, 0.0000) 26 O -0.002398 3.077129 25.740116 ( 0.0000, 0.0000, 0.0000) 27 O 4.435797 4.654989 24.662454 ( 0.0000, 0.0000, 0.0000) 28 O 1.952258 4.653298 24.656458 ( 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 3.196910 6.218140 20.184685 ( 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 -0.002715 6.195436 23.442777 ( 0.0000, 0.0000, 0.0000) 38 O 3.197580 6.215024 22.737823 ( 0.0000, 0.0000, 0.0000) 39 O 1.242776 7.777513 21.416127 ( 0.0000, 0.0000, 0.0000) 40 O 5.152322 7.776703 21.414263 ( 0.0000, 0.0000, 0.0000) 41 O 4.462807 7.733381 24.656624 ( 0.0000, 0.0000, 0.0000) 42 O 1.926827 7.735882 24.651734 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000480 0.011007 21.340159 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197667 1.551292 21.470486 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194738 -0.010452 24.854726 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003606 1.533669 24.681926 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000635 3.122589 21.403217 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197501 4.661648 21.462815 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194046 3.093279 24.870990 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000285 6.229392 21.442878 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197466 7.772549 21.467884 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193771 6.200352 24.825575 ( 0.0000, 0.0000, 0.0000) 68 O 3.184189 6.216191 26.536042 ( 0.0000, 0.0000, 0.0000) 69 O 3.192762 3.122514 26.572191 ( 0.0000, 0.0000, 0.0000) 70 O 3.192364 -0.052431 26.552000 ( 0.0000, 0.0000, 0.0000) 71 O 1.968352 1.527691 24.664892 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002443 8.061871 24.564905 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003569 4.586536 24.586271 ( 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 15:43:57 -2.88 +inf -529.825981 3 1 iter: 2 15:45:08 -3.23 -3.05 -531.034538 2 1 iter: 3 15:46:15 -3.60 -1.99 -529.835081 3 1 iter: 4 15:47:24 -3.99 -2.80 -529.806106 3 1 iter: 5 15:48:29 -4.57 -3.33 -529.809399 3 1 iter: 6 15:49:40 -4.89 -3.40 -529.807998 3 1 iter: 7 15:50:47 -5.36 -3.74 -529.810346 3 1 iter: 8 15:51:57 -5.62 -3.83 -529.811878 2 1 iter: 9 15:53:01 -5.99 -3.70 -529.807025 2 1 iter: 10 15:54:13 -5.76 -3.58 -529.809299 2 1 iter: 11 15:55:20 -5.74 -4.07 -529.809832 2 1 iter: 12 15:56:31 -6.01 -4.17 -529.809454 2 1 iter: 13 15:57:35 -6.44 -4.25 -529.808869 2 1 iter: 14 15:58:48 -6.58 -3.97 -529.810359 2 1 iter: 15 15:59:54 -6.98 -4.23 -529.809895 2 1 iter: 16 16:01:03 -6.97 -4.35 -529.809357 2 1 iter: 17 16:02:07 -7.40 -4.37 -529.809826 2 1 Converged after 17 iterations. Dipole moment: (-55.336300, -41.891506, -0.309683) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.609448 Potential: -579.260152 External: +0.000000 XC: -389.888638 Entropy (-ST): -1.819667 Local: +23.639349 -------------------------- Free energy: -530.719659 Extrapolated: -529.809826 Dipole-layer corrected work functions: 5.684423, 6.623974 eV Fermi level: -6.15420 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23552 0.46186 0 339 -6.15196 0.32960 0 340 -6.13007 0.29332 0 341 -6.09777 0.24170 1 338 -6.19182 0.39531 1 339 -6.18469 0.38376 1 340 -6.16798 0.35626 1 341 -6.14514 0.31824 No gap Forces in eV/Ang: 0 O 0.00002 0.00027 -0.35784 1 O 0.00011 0.00801 0.51356 2 O -0.45506 -0.00101 -0.65863 3 O 0.45497 -0.00095 -0.65855 4 O 0.00058 -0.00928 -0.01173 5 O 0.00470 0.02315 -0.36034 6 O -0.03878 -0.00339 -0.00964 7 O 0.03875 -0.00339 -0.00946 8 O -0.00744 0.08297 -0.08441 9 O -0.00269 -0.00051 0.01913 10 O -0.01195 0.02373 -0.01379 11 O 0.00401 0.02357 -0.01787 12 O -0.00406 0.06413 -0.02920 13 O 0.02198 0.01311 0.02044 14 O 0.00024 0.00071 -0.30784 15 O -0.00004 0.01098 0.54371 16 O -0.45693 -0.00245 -0.65415 17 O 0.45695 -0.00240 -0.65406 18 O -0.00084 0.01186 -0.01990 19 O 0.00287 -0.03651 0.29207 20 O -0.03135 -0.00001 -0.01526 21 O 0.03119 -0.00045 -0.01622 22 O 0.01044 0.07506 0.06649 23 O -0.00284 -0.02157 0.01399 24 O 0.03193 0.02103 0.00369 25 O -0.03621 0.02237 0.00074 26 O 0.00514 0.10167 0.03291 27 O 0.00893 -0.02530 0.04957 28 O -0.00076 -0.04908 0.05278 29 O 0.00012 -0.02257 -0.33711 30 O 0.00049 -0.00846 0.50377 31 O -0.45233 0.00366 -0.66005 32 O 0.45246 0.00360 -0.66004 33 O 0.00159 -0.00807 0.01473 34 O 0.00254 -0.06604 0.42621 35 O -0.04334 0.00362 -0.02374 36 O 0.04307 0.00404 -0.02490 37 O -0.00489 -0.09071 0.03177 38 O -0.00090 0.03623 0.00364 39 O -0.03407 0.01673 0.01119 40 O 0.03301 0.01935 0.01856 41 O -0.04154 -0.04665 0.03210 42 O 0.03651 -0.06647 0.03650 43 O 0.00000 -0.00316 1.40111 44 O -0.00005 -0.00146 1.41082 45 O 0.00008 0.00329 1.40152 46 Ru 0.00015 -0.00407 1.63497 47 Ru 0.00018 -0.01017 -2.37611 48 Ru -0.00046 0.00143 0.42956 49 Ru -0.00134 0.05550 -0.47024 50 Ru -0.00144 0.03964 0.02953 51 Ru -0.00344 -0.01350 -0.01905 52 Ru -0.00142 -0.10762 0.00928 53 Ru 0.00016 0.08361 0.08208 54 Ru 0.00011 -0.00063 1.61407 55 Ru -0.00020 0.00689 -2.36808 56 Ru -0.00005 -0.02762 0.43138 57 Ru -0.00029 0.14354 -0.28666 58 Ru -0.00252 -0.01285 -0.03348 59 Ru -0.00284 -0.00663 -0.00586 60 Ru -0.00162 -0.04746 0.04812 61 Ru 0.00008 0.00635 1.63015 62 Ru -0.00041 0.00014 -2.36777 63 Ru -0.00163 0.00888 0.43332 64 Ru -0.00080 -0.14887 -0.34580 65 Ru -0.00056 0.01236 0.04077 66 Ru 0.00075 0.00711 0.01055 67 Ru 0.00298 0.05689 0.03584 68 O 0.00884 0.00060 -0.03615 69 O 0.00070 -0.01538 -0.00048 70 O -0.01156 -0.09113 0.00472 71 O -0.01911 0.00403 0.02745 72 Ti 0.00247 -0.02841 0.03867 73 Ru -0.00476 0.05328 -0.06692 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 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 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 3.197235 0.000216 20.187406 ( 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 -0.007144 0.062997 23.306207 ( 0.0000, 0.0000, 0.0000) 9 O 3.197883 -0.013713 22.762531 ( 0.0000, 0.0000, 0.0000) 10 O 1.250092 1.558237 21.399085 ( 0.0000, 0.0000, 0.0000) 11 O 5.143962 1.558016 21.395487 ( 0.0000, 0.0000, 0.0000) 12 O -0.002712 -0.037549 25.905309 ( 0.0000, 0.0000, 0.0000) 13 O 4.421674 1.526642 24.673473 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197277 3.111489 20.188460 ( 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 -0.005035 3.076002 23.366548 ( 0.0000, 0.0000, 0.0000) 23 O 3.198004 3.106310 22.731757 ( 0.0000, 0.0000, 0.0000) 24 O 1.239408 4.677872 21.428682 ( 0.0000, 0.0000, 0.0000) 25 O 5.154798 4.678262 21.426717 ( 0.0000, 0.0000, 0.0000) 26 O -0.002434 3.078913 25.745379 ( 0.0000, 0.0000, 0.0000) 27 O 4.433671 4.652614 24.661132 ( 0.0000, 0.0000, 0.0000) 28 O 1.954334 4.650936 24.655891 ( 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 6.217826 20.186282 ( 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 -0.002760 6.190025 23.441607 ( 0.0000, 0.0000, 0.0000) 38 O 3.197474 6.216243 22.738534 ( 0.0000, 0.0000, 0.0000) 39 O 1.242076 7.779126 21.413867 ( 0.0000, 0.0000, 0.0000) 40 O 5.153074 7.778440 21.412405 ( 0.0000, 0.0000, 0.0000) 41 O 4.465408 7.730566 24.657012 ( 0.0000, 0.0000, 0.0000) 42 O 1.924203 7.731878 24.652422 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000542 0.013289 21.339362 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197476 1.550947 21.472014 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194668 -0.015024 24.855778 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003492 1.538798 24.681981 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000803 3.123216 21.404097 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197305 4.661435 21.464383 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194153 3.089760 24.874278 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000356 6.229639 21.442449 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197462 7.772949 21.469199 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193796 6.197836 24.829938 ( 0.0000, 0.0000, 0.0000) 68 O 3.184946 6.216180 26.539419 ( 0.0000, 0.0000, 0.0000) 69 O 3.192623 3.121063 26.574652 ( 0.0000, 0.0000, 0.0000) 70 O 3.191685 -0.058615 26.552969 ( 0.0000, 0.0000, 0.0000) 71 O 1.968162 1.526698 24.668811 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002541 8.069070 24.562869 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003696 4.587300 24.586686 ( 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 16:04:44 -2.73 +inf -529.860916 3 1 iter: 2 16:05:51 -2.41 -2.59 -539.874197 3 1 iter: 3 16:06:56 -2.56 -1.62 -529.912540 3 1 iter: 4 16:08:09 -3.25 -2.76 -529.870877 3 1 iter: 5 16:09:16 -3.96 -2.81 -529.834056 3 1 iter: 6 16:10:24 -4.14 -3.20 -529.812731 3 1 iter: 7 16:11:30 -4.75 -3.60 -529.812439 2 1 iter: 8 16:12:43 -5.23 -3.66 -529.816816 2 1 iter: 9 16:13:49 -5.33 -3.56 -529.811730 2 1 iter: 10 16:14:58 -5.59 -3.65 -529.815142 2 1 iter: 11 16:16:02 -5.56 -3.68 -529.813802 2 1 iter: 12 16:17:14 -5.70 -4.01 -529.810651 3 1 iter: 13 16:18:21 -6.15 -3.89 -529.811840 2 1 iter: 14 16:19:30 -6.41 -3.98 -529.812826 2 1 iter: 15 16:20:36 -6.81 -4.35 -529.812504 2 1 iter: 16 16:21:49 -6.88 -4.39 -529.812522 2 1 iter: 17 16:22:56 -7.16 -4.41 -529.813025 2 1 iter: 18 16:24:02 -7.22 -4.47 -529.812560 2 1 iter: 19 16:25:07 -7.51 -4.62 -529.812616 2 1 Converged after 19 iterations. Dipole moment: (-55.289405, -42.057620, -0.308462) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.389215 Potential: -579.070498 External: +0.000000 XC: -389.856515 Entropy (-ST): -1.821228 Local: +23.635796 -------------------------- Free energy: -530.723230 Extrapolated: -529.812616 Dipole-layer corrected work functions: 5.685438, 6.621285 eV Fermi level: -6.15336 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23400 0.46089 0 339 -6.15083 0.32911 0 340 -6.13037 0.29519 0 341 -6.09674 0.24140 1 338 -6.19061 0.39470 1 339 -6.18499 0.38561 1 340 -6.16682 0.35573 1 341 -6.14455 0.31865 No gap Forces in eV/Ang: 0 O -0.00002 0.00236 -0.36106 1 O 0.00014 0.00782 0.51401 2 O -0.45626 -0.00130 -0.65942 3 O 0.45619 -0.00123 -0.65933 4 O 0.00074 -0.02230 -0.02987 5 O 0.00488 0.02809 -0.37437 6 O -0.03978 -0.00291 -0.01069 7 O 0.03972 -0.00304 -0.01065 8 O 0.00748 0.03314 -0.08023 9 O -0.00190 -0.00318 -0.00615 10 O -0.02488 0.02387 -0.00050 11 O 0.02023 0.02262 -0.00304 12 O -0.00496 0.04013 -0.02922 13 O 0.00606 0.00483 0.02291 14 O 0.00024 0.00176 -0.30951 15 O 0.00002 0.01155 0.54482 16 O -0.45836 -0.00234 -0.65481 17 O 0.45836 -0.00230 -0.65471 18 O -0.00017 0.00570 -0.03519 19 O 0.00232 -0.03292 0.29213 20 O -0.03258 0.00006 -0.01618 21 O 0.03235 -0.00021 -0.01715 22 O 0.01183 0.00749 0.01154 23 O -0.00153 -0.00997 0.00812 24 O 0.03325 0.03294 0.01058 25 O -0.03569 0.03398 0.00952 26 O 0.00677 0.09883 0.00647 27 O 0.03600 -0.01773 0.06706 28 O -0.01953 -0.03616 0.06275 29 O 0.00014 -0.02367 -0.33938 30 O 0.00046 -0.00822 0.50499 31 O -0.45334 0.00385 -0.66077 32 O 0.45346 0.00380 -0.66074 33 O 0.00240 -0.00146 -0.00226 34 O 0.00226 -0.06522 0.41999 35 O -0.04469 0.00367 -0.02359 36 O 0.04444 0.00403 -0.02485 37 O -0.00468 -0.02487 0.01044 38 O -0.00077 0.02549 -0.00056 39 O -0.03240 0.01001 0.04284 40 O 0.02838 0.01312 0.04387 41 O -0.05048 -0.03935 0.03375 42 O 0.03371 -0.04808 0.03698 43 O 0.00002 -0.00329 1.39659 44 O -0.00004 -0.00161 1.40645 45 O 0.00008 0.00326 1.39667 46 Ru 0.00015 -0.00403 1.63599 47 Ru 0.00009 -0.01062 -2.38293 48 Ru -0.00052 0.00356 0.43303 49 Ru -0.00122 0.05573 -0.47229 50 Ru -0.00262 0.03679 0.00053 51 Ru -0.00388 -0.00239 -0.03662 52 Ru 0.00086 -0.05331 -0.02342 53 Ru 0.00085 0.04356 0.08397 54 Ru 0.00013 -0.00078 1.61525 55 Ru -0.00021 0.00736 -2.37373 56 Ru -0.00023 -0.02893 0.43642 57 Ru -0.00015 0.14061 -0.28769 58 Ru -0.00209 -0.00404 -0.05171 59 Ru -0.00238 -0.00700 -0.01119 60 Ru -0.00233 -0.03194 0.01085 61 Ru 0.00007 0.00637 1.63071 62 Ru -0.00041 -0.00007 -2.37390 63 Ru -0.00156 0.00892 0.44049 64 Ru -0.00080 -0.14950 -0.34922 65 Ru -0.00083 0.00433 0.04140 66 Ru 0.00013 0.00847 -0.00727 67 Ru 0.00272 0.00248 -0.03002 68 O 0.02026 0.00378 0.00171 69 O 0.00605 -0.01634 0.02103 70 O -0.00841 -0.08021 0.01453 71 O -0.00899 -0.00266 0.02595 72 Ti 0.00287 -0.04476 0.06145 73 Ru -0.00128 0.08828 -0.03108 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 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 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 3.197233 0.000226 20.187147 ( 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 -0.007366 0.066957 23.304854 ( 0.0000, 0.0000, 0.0000) 9 O 3.197711 -0.013927 22.764249 ( 0.0000, 0.0000, 0.0000) 10 O 1.250492 1.559792 21.397872 ( 0.0000, 0.0000, 0.0000) 11 O 5.143262 1.559514 21.394174 ( 0.0000, 0.0000, 0.0000) 12 O -0.002999 -0.034650 25.903330 ( 0.0000, 0.0000, 0.0000) 13 O 4.422159 1.526325 24.675131 ( 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 3.197206 3.111908 20.188335 ( 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 -0.004489 3.079439 23.369052 ( 0.0000, 0.0000, 0.0000) 23 O 3.197819 3.105307 22.732549 ( 0.0000, 0.0000, 0.0000) 24 O 1.240047 4.678177 21.428618 ( 0.0000, 0.0000, 0.0000) 25 O 5.153913 4.678615 21.426545 ( 0.0000, 0.0000, 0.0000) 26 O -0.002309 3.082269 25.748481 ( 0.0000, 0.0000, 0.0000) 27 O 4.433188 4.651190 24.661964 ( 0.0000, 0.0000, 0.0000) 28 O 1.955084 4.649168 24.657040 ( 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 3.196983 6.217608 20.187113 ( 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 -0.002871 6.186475 23.441965 ( 0.0000, 0.0000, 0.0000) 38 O 3.197403 6.217466 22.738901 ( 0.0000, 0.0000, 0.0000) 39 O 1.241025 7.780168 21.413508 ( 0.0000, 0.0000, 0.0000) 40 O 5.154080 7.779612 21.412287 ( 0.0000, 0.0000, 0.0000) 41 O 4.466100 7.728373 24.657881 ( 0.0000, 0.0000, 0.0000) 42 O 1.923232 7.728851 24.653561 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000629 0.015129 21.339209 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197301 1.550704 21.471918 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194634 -0.018416 24.855937 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003432 1.542571 24.683409 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000934 3.123819 21.403712 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197154 4.661110 21.464866 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194171 3.087179 24.876152 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000408 6.229805 21.443025 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197467 7.773307 21.469633 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193859 6.196488 24.831532 ( 0.0000, 0.0000, 0.0000) 68 O 3.185749 6.216180 26.540948 ( 0.0000, 0.0000, 0.0000) 69 O 3.192654 3.119990 26.576230 ( 0.0000, 0.0000, 0.0000) 70 O 3.191152 -0.063393 26.553764 ( 0.0000, 0.0000, 0.0000) 71 O 1.967792 1.526208 24.671339 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002561 8.072111 24.562793 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003786 4.588997 24.585610 ( 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 16:27:45 -3.02 +inf -530.615689 3 1 iter: 2 16:28:50 -1.68 -2.17 -598.829037 4 1 iter: 3 16:29:55 -1.88 -1.27 -530.011361 36 1 iter: 4 16:31:06 -2.73 -2.51 -529.834822 4 1 iter: 5 16:32:12 -3.28 -2.87 -529.842299 3 1 iter: 6 16:33:20 -3.75 -2.93 -529.817652 3 1 iter: 7 16:34:22 -3.83 -3.09 -529.815446 3 1 iter: 8 16:35:32 -4.36 -3.47 -529.822227 3 1 iter: 9 16:36:39 -4.97 -3.41 -529.812659 3 1 iter: 10 16:37:49 -5.23 -3.50 -529.815180 2 1 iter: 11 16:38:50 -5.36 -3.92 -529.815892 2 1 iter: 12 16:39:59 -5.64 -3.83 -529.813206 2 1 iter: 13 16:41:06 -5.77 -3.66 -529.814737 2 1 iter: 14 16:42:16 -6.16 -4.14 -529.814813 2 1 iter: 15 16:43:21 -6.38 -4.33 -529.814394 2 1 iter: 16 16:44:28 -6.52 -4.25 -529.814912 2 1 iter: 17 16:45:38 -6.77 -4.44 -529.814772 2 1 iter: 18 16:46:46 -6.86 -4.47 -529.812960 2 1 iter: 19 16:47:54 -6.90 -3.93 -529.814525 2 1 iter: 20 16:49:01 -7.33 -4.67 -529.814462 2 1 iter: 21 16:50:11 -7.50 -4.66 -529.814380 2 1 Converged after 21 iterations. Dipole moment: (-55.279540, -41.955119, -0.309311) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.170622 Potential: -578.881663 External: +0.000000 XC: -389.826322 Entropy (-ST): -1.821947 Local: +23.633957 -------------------------- Free energy: -530.725353 Extrapolated: -529.814380 Dipole-layer corrected work functions: 5.683985, 6.622408 eV Fermi level: -6.15320 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23487 0.46236 0 339 -6.15041 0.32869 0 340 -6.12991 0.29470 0 341 -6.09656 0.24139 1 338 -6.19005 0.39408 1 339 -6.18507 0.38601 1 340 -6.16727 0.35676 1 341 -6.14435 0.31860 No gap Forces in eV/Ang: 0 O -0.00003 0.00300 -0.36014 1 O 0.00014 0.00755 0.51463 2 O -0.45548 -0.00133 -0.65836 3 O 0.45544 -0.00125 -0.65827 4 O 0.00014 -0.02243 -0.02590 5 O 0.00480 0.03059 -0.37492 6 O -0.03985 -0.00282 -0.00948 7 O 0.03977 -0.00304 -0.00949 8 O 0.01380 -0.00823 -0.02687 9 O -0.00147 -0.00309 -0.01917 10 O -0.02542 0.02113 0.00442 11 O 0.02304 0.01973 0.00486 12 O -0.00389 0.01084 -0.00198 13 O -0.00628 -0.00676 0.02094 14 O 0.00025 0.00300 -0.30838 15 O 0.00003 0.01197 0.54648 16 O -0.45781 -0.00237 -0.65357 17 O 0.45781 -0.00237 -0.65346 18 O -0.00029 0.00031 -0.02591 19 O 0.00185 -0.02857 0.28884 20 O -0.03290 0.00058 -0.01544 21 O 0.03265 0.00047 -0.01635 22 O 0.01157 -0.04633 -0.03831 23 O -0.00100 -0.00076 0.00029 24 O 0.01982 0.03056 0.01043 25 O -0.02079 0.03112 0.01154 26 O 0.00600 0.06997 -0.00241 27 O 0.03739 -0.00656 0.05930 28 O -0.02518 -0.01219 0.04788 29 O 0.00014 -0.02394 -0.33785 30 O 0.00040 -0.00811 0.50618 31 O -0.45261 0.00397 -0.65955 32 O 0.45272 0.00393 -0.65952 33 O 0.00207 0.00487 -0.00706 34 O 0.00209 -0.06426 0.42308 35 O -0.04491 0.00301 -0.02228 36 O 0.04468 0.00328 -0.02354 37 O -0.00356 0.03734 -0.02211 38 O -0.00085 0.01148 -0.00758 39 O -0.01807 0.00471 0.04737 40 O 0.01317 0.00643 0.04606 41 O -0.02876 -0.02811 0.02041 42 O 0.01399 -0.02703 0.02460 43 O 0.00003 -0.00347 1.40326 44 O -0.00005 -0.00139 1.41326 45 O 0.00007 0.00314 1.40328 46 Ru 0.00014 -0.00395 1.63818 47 Ru 0.00004 -0.01083 -2.37476 48 Ru -0.00050 0.00438 0.43355 49 Ru -0.00108 0.05375 -0.47030 50 Ru -0.00255 0.02656 -0.01698 51 Ru -0.00333 0.00813 -0.03014 52 Ru 0.00116 -0.00733 -0.01355 53 Ru 0.00146 0.01835 0.06083 54 Ru 0.00013 -0.00082 1.61783 55 Ru -0.00019 0.00737 -2.36498 56 Ru -0.00026 -0.02900 0.43751 57 Ru -0.00010 0.14092 -0.28344 58 Ru -0.00117 0.01112 -0.03820 59 Ru -0.00149 -0.00513 -0.00441 60 Ru -0.00098 -0.01869 0.00633 61 Ru 0.00005 0.00628 1.63296 62 Ru -0.00039 0.00004 -2.36484 63 Ru -0.00138 0.00825 0.44772 64 Ru -0.00075 -0.15033 -0.34390 65 Ru -0.00133 0.00250 0.03122 66 Ru -0.00099 0.00668 -0.01045 67 Ru 0.00179 -0.05286 -0.02777 68 O 0.02680 0.00692 0.00850 69 O 0.00850 -0.01831 0.01960 70 O -0.00535 -0.06547 -0.00748 71 O 0.00110 -0.00881 0.02490 72 Ti 0.00126 -0.03377 0.04147 73 Ru 0.00298 0.08071 0.01936 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 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 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 3.197238 -0.000309 20.186405 ( 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 -0.007203 0.067906 23.304244 ( 0.0000, 0.0000, 0.0000) 9 O 3.197600 -0.014003 22.764539 ( 0.0000, 0.0000, 0.0000) 10 O 1.250104 1.560947 21.397314 ( 0.0000, 0.0000, 0.0000) 11 O 5.143444 1.560617 21.393567 ( 0.0000, 0.0000, 0.0000) 12 O -0.003219 -0.033190 25.902081 ( 0.0000, 0.0000, 0.0000) 13 O 4.422405 1.526209 24.676310 ( 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 3.197169 3.112163 20.187587 ( 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 -0.003962 3.080648 23.369857 ( 0.0000, 0.0000, 0.0000) 23 O 3.197715 3.104721 22.732863 ( 0.0000, 0.0000, 0.0000) 24 O 1.240925 4.679055 21.428819 ( 0.0000, 0.0000, 0.0000) 25 O 5.152893 4.679533 21.426710 ( 0.0000, 0.0000, 0.0000) 26 O -0.002096 3.085936 25.749921 ( 0.0000, 0.0000, 0.0000) 27 O 4.433788 4.650481 24.663985 ( 0.0000, 0.0000, 0.0000) 28 O 1.954861 4.648087 24.658951 ( 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 3.197060 6.217571 20.187390 ( 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 -0.003016 6.185264 23.442270 ( 0.0000, 0.0000, 0.0000) 38 O 3.197352 6.218444 22.738890 ( 0.0000, 0.0000, 0.0000) 39 O 1.240016 7.780754 21.414432 ( 0.0000, 0.0000, 0.0000) 40 O 5.154966 7.780301 21.413327 ( 0.0000, 0.0000, 0.0000) 41 O 4.465727 7.726708 24.658831 ( 0.0000, 0.0000, 0.0000) 42 O 1.923217 7.726759 24.654779 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000727 0.016557 21.339167 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197145 1.550700 21.470997 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194626 -0.020464 24.855844 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003390 1.545046 24.685533 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001023 3.124466 21.402659 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197049 4.660787 21.464831 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194154 3.085468 24.877266 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000459 6.229983 21.444158 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197455 7.773607 21.469554 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193935 6.195157 24.831755 ( 0.0000, 0.0000, 0.0000) 68 O 3.186686 6.216296 26.541223 ( 0.0000, 0.0000, 0.0000) 69 O 3.192841 3.119107 26.577113 ( 0.0000, 0.0000, 0.0000) 70 O 3.190763 -0.067098 26.553889 ( 0.0000, 0.0000, 0.0000) 71 O 1.967494 1.525921 24.672964 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002551 8.072508 24.563671 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003776 4.591320 24.584745 ( 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 16:52:43 -3.40 +inf -529.831661 3 1 iter: 2 16:53:54 -3.15 -2.93 -531.854671 3 1 iter: 3 16:55:01 -3.33 -1.97 -529.813781 3 1 iter: 4 16:56:11 -4.09 -3.11 -529.822520 3 1 iter: 5 16:57:16 -4.75 -3.63 -529.817564 3 1 iter: 6 16:58:26 -5.05 -3.78 -529.813936 2 1 iter: 7 16:59:35 -5.77 -3.78 -529.816990 2 1 iter: 8 17:00:47 -5.92 -3.97 -529.816158 2 1 iter: 9 17:01:53 -6.14 -4.12 -529.816687 2 1 iter: 10 17:03:00 -6.59 -4.15 -529.815994 2 1 iter: 11 17:04:03 -6.56 -4.16 -529.815888 2 1 iter: 12 17:05:16 -6.67 -4.16 -529.817725 2 1 iter: 13 17:06:22 -6.84 -3.93 -529.816501 2 1 iter: 14 17:07:32 -6.71 -4.25 -529.816009 2 1 iter: 15 17:08:36 -7.16 -4.72 -529.816246 2 1 iter: 16 17:09:47 -7.40 -4.57 -529.815740 2 1 iter: 17 17:10:55 -7.73 -4.65 -529.815924 2 1 Converged after 17 iterations. Dipole moment: (-55.304365, -41.704323, -0.308868) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.160476 Potential: -578.886000 External: +0.000000 XC: -389.815159 Entropy (-ST): -1.821998 Local: +23.635758 -------------------------- Free energy: -530.726923 Extrapolated: -529.815924 Dipole-layer corrected work functions: 5.684460, 6.621538 eV Fermi level: -6.15300 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23427 0.46179 0 339 -6.15028 0.32879 0 340 -6.12956 0.29444 0 341 -6.09638 0.24142 1 338 -6.18976 0.39393 1 339 -6.18485 0.38598 1 340 -6.16708 0.35676 1 341 -6.14406 0.31844 No gap Forces in eV/Ang: 0 O -0.00003 0.00294 -0.36099 1 O 0.00013 0.00704 0.51340 2 O -0.45550 -0.00128 -0.65867 3 O 0.45547 -0.00120 -0.65859 4 O -0.00078 -0.01287 -0.01355 5 O 0.00451 0.03123 -0.37494 6 O -0.03941 -0.00312 -0.01016 7 O 0.03932 -0.00340 -0.01022 8 O 0.01291 -0.01381 0.03144 9 O -0.00136 0.00040 -0.01896 10 O -0.01173 0.01544 0.00290 11 O 0.00843 0.01489 0.00561 12 O -0.00302 -0.00471 0.01889 13 O -0.01019 -0.01588 0.02312 14 O 0.00025 0.00435 -0.30934 15 O 0.00001 0.01222 0.54615 16 O -0.45801 -0.00241 -0.65377 17 O 0.45801 -0.00238 -0.65365 18 O -0.00075 -0.00247 -0.01271 19 O 0.00137 -0.02274 0.28030 20 O -0.03226 0.00121 -0.01673 21 O 0.03203 0.00129 -0.01754 22 O 0.00699 -0.04631 -0.04725 23 O -0.00031 0.00598 -0.00174 24 O 0.00302 0.01816 0.00594 25 O -0.00348 0.01717 0.00933 26 O 0.00459 0.03991 -0.01236 27 O 0.01591 -0.00009 0.04386 28 O -0.01034 0.00588 0.03071 29 O 0.00013 -0.02383 -0.33899 30 O 0.00032 -0.00796 0.50503 31 O -0.45290 0.00402 -0.65963 32 O 0.45300 0.00398 -0.65960 33 O 0.00109 0.01004 -0.00964 34 O 0.00196 -0.06305 0.42994 35 O -0.04404 0.00209 -0.02347 36 O 0.04382 0.00224 -0.02466 37 O -0.00249 0.06899 -0.03699 38 O -0.00113 -0.00207 -0.00828 39 O 0.00420 0.00537 0.03367 40 O -0.00780 0.00563 0.03216 41 O 0.00139 -0.01849 0.00720 42 O -0.01495 -0.01161 0.00993 43 O 0.00002 -0.00373 1.39954 44 O -0.00006 -0.00098 1.40967 45 O 0.00004 0.00308 1.39961 46 Ru 0.00013 -0.00402 1.63645 47 Ru 0.00003 -0.01083 -2.37909 48 Ru -0.00046 0.00437 0.42453 49 Ru -0.00093 0.05167 -0.47528 50 Ru -0.00162 0.00968 -0.01473 51 Ru -0.00190 0.01208 -0.01508 52 Ru 0.00013 0.01896 -0.01365 53 Ru 0.00106 -0.00223 0.01697 54 Ru 0.00013 -0.00073 1.61663 55 Ru -0.00015 0.00727 -2.36936 56 Ru -0.00018 -0.02853 0.42805 57 Ru -0.00009 0.14252 -0.28441 58 Ru -0.00077 0.02974 -0.00727 59 Ru -0.00025 -0.00242 0.00259 60 Ru 0.00166 -0.00661 0.00167 61 Ru 0.00005 0.00627 1.63147 62 Ru -0.00036 0.00021 -2.36844 63 Ru -0.00118 0.00760 0.44678 64 Ru -0.00063 -0.15159 -0.34265 65 Ru -0.00168 0.00525 0.00836 66 Ru -0.00211 0.00374 -0.01144 67 Ru -0.00008 -0.08041 -0.01249 68 O 0.02617 0.00635 0.01517 69 O 0.00885 -0.02134 0.02585 70 O -0.00072 -0.05482 -0.01104 71 O 0.00794 -0.01307 0.02930 72 Ti -0.00092 -0.00917 0.00946 73 Ru 0.00590 0.04085 0.04212 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 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 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 3.197220 -0.000896 20.185618 ( 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 -0.006865 0.069322 23.304227 ( 0.0000, 0.0000, 0.0000) 9 O 3.197453 -0.014087 22.764755 ( 0.0000, 0.0000, 0.0000) 10 O 1.249712 1.562430 21.396721 ( 0.0000, 0.0000, 0.0000) 11 O 5.143547 1.562044 21.392985 ( 0.0000, 0.0000, 0.0000) 12 O -0.003498 -0.031416 25.901349 ( 0.0000, 0.0000, 0.0000) 13 O 4.422456 1.525674 24.678023 ( 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 3.197109 3.112368 20.186851 ( 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 -0.003345 3.081292 23.369982 ( 0.0000, 0.0000, 0.0000) 23 O 3.197595 3.104252 22.733253 ( 0.0000, 0.0000, 0.0000) 24 O 1.241647 4.680065 21.429059 ( 0.0000, 0.0000, 0.0000) 25 O 5.152007 4.680554 21.426982 ( 0.0000, 0.0000, 0.0000) 26 O -0.001832 3.089770 25.751301 ( 0.0000, 0.0000, 0.0000) 27 O 4.434294 4.649563 24.666305 ( 0.0000, 0.0000, 0.0000) 28 O 1.954759 4.647016 24.660980 ( 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 3.197145 6.217736 20.187557 ( 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 -0.003193 6.185161 23.441337 ( 0.0000, 0.0000, 0.0000) 38 O 3.197275 6.219295 22.738776 ( 0.0000, 0.0000, 0.0000) 39 O 1.239268 7.781510 21.415609 ( 0.0000, 0.0000, 0.0000) 40 O 5.155549 7.781157 21.414612 ( 0.0000, 0.0000, 0.0000) 41 O 4.465639 7.724677 24.659763 ( 0.0000, 0.0000, 0.0000) 42 O 1.922703 7.724415 24.656018 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000844 0.018121 21.338841 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196963 1.550906 21.470109 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194611 -0.022278 24.855587 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003325 1.547456 24.687507 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001128 3.125625 21.401729 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196941 4.660467 21.465019 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194194 3.083658 24.878616 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000543 6.230321 21.445195 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197398 7.773965 21.469379 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193993 6.192267 24.832351 ( 0.0000, 0.0000, 0.0000) 68 O 3.188067 6.216536 26.541973 ( 0.0000, 0.0000, 0.0000) 69 O 3.193165 3.117767 26.578586 ( 0.0000, 0.0000, 0.0000) 70 O 3.190377 -0.071882 26.553850 ( 0.0000, 0.0000, 0.0000) 71 O 1.967404 1.525316 24.675334 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002580 8.073332 24.564398 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003648 4.594154 24.585223 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:13:30 -3.31 +inf -529.844308 3 1 iter: 2 17:14:39 -3.15 -2.93 -532.272851 3 1 iter: 3 17:15:48 -3.38 -1.85 -529.863475 3 1 iter: 4 17:16:54 -3.78 -2.80 -529.818177 3 1 iter: 5 17:18:02 -4.51 -3.80 -529.818973 2 1 iter: 6 17:19:11 -5.11 -3.90 -529.814684 3 1 iter: 7 17:20:19 -5.53 -3.68 -529.814363 2 1 iter: 8 17:21:25 -5.62 -3.71 -529.818638 2 1 iter: 9 17:22:31 -6.17 -3.85 -529.817169 2 1 iter: 10 17:23:43 -6.07 -3.84 -529.818684 2 1 iter: 11 17:24:49 -6.37 -3.91 -529.817853 2 1 iter: 12 17:25:57 -6.51 -4.22 -529.816872 2 1 iter: 13 17:27:00 -7.00 -4.35 -529.817764 2 1 iter: 14 17:28:12 -6.81 -4.43 -529.816809 2 1 iter: 15 17:29:18 -7.16 -4.44 -529.817262 2 1 iter: 16 17:30:28 -7.53 -4.80 -529.817347 2 1 Converged after 16 iterations. Dipole moment: (-55.344058, -41.428364, -0.309087) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +415.913486 Potential: -578.688725 External: +0.000000 XC: -389.770118 Entropy (-ST): -1.821849 Local: +23.638935 -------------------------- Free energy: -530.728271 Extrapolated: -529.817347 Dipole-layer corrected work functions: 5.684153, 6.621895 eV Fermi level: -6.15302 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23459 0.46220 0 339 -6.15021 0.32865 0 340 -6.12838 0.29246 0 341 -6.09658 0.24168 1 338 -6.18970 0.39379 1 339 -6.18439 0.38518 1 340 -6.16750 0.35741 1 341 -6.14371 0.31782 No gap Forces in eV/Ang: 0 O -0.00004 0.00355 -0.35897 1 O 0.00012 0.00666 0.51379 2 O -0.45492 -0.00125 -0.65859 3 O 0.45491 -0.00117 -0.65851 4 O -0.00166 -0.00405 -0.00222 5 O 0.00396 0.03257 -0.37435 6 O -0.03917 -0.00346 -0.00909 7 O 0.03904 -0.00379 -0.00931 8 O 0.01057 -0.01838 0.05130 9 O -0.00165 0.00144 -0.01710 10 O -0.00618 0.01025 -0.00064 11 O 0.00294 0.00994 0.00436 12 O -0.00309 -0.01733 0.03245 13 O -0.00561 -0.01011 0.02237 14 O 0.00024 0.00506 -0.30796 15 O 0.00001 0.01229 0.54764 16 O -0.45751 -0.00248 -0.65361 17 O 0.45752 -0.00248 -0.65348 18 O -0.00117 -0.00117 -0.00308 19 O 0.00074 -0.01692 0.27983 20 O -0.03210 0.00174 -0.01581 21 O 0.03188 0.00199 -0.01661 22 O 0.00346 -0.02484 -0.03256 23 O -0.00064 0.00792 -0.00038 24 O -0.00333 0.01201 0.00088 25 O 0.00346 0.00993 0.00559 26 O 0.00478 0.03018 -0.01272 27 O 0.00656 0.00363 0.03508 28 O -0.00265 0.01467 0.02187 29 O 0.00009 -0.02334 -0.33682 30 O 0.00022 -0.00771 0.50651 31 O -0.45242 0.00414 -0.65939 32 O 0.45251 0.00411 -0.65935 33 O 0.00025 0.01044 -0.00535 34 O 0.00169 -0.06095 0.43334 35 O -0.04341 0.00164 -0.02326 36 O 0.04320 0.00166 -0.02443 37 O -0.00292 0.06581 -0.03144 38 O -0.00139 -0.00618 -0.00767 39 O 0.01437 0.00642 0.02180 40 O -0.01881 0.00636 0.01986 41 O 0.01833 -0.02148 0.00074 42 O -0.03007 -0.01271 0.00330 43 O 0.00002 -0.00392 1.40156 44 O -0.00007 -0.00081 1.41198 45 O 0.00002 0.00313 1.40167 46 Ru 0.00011 -0.00391 1.63630 47 Ru -0.00000 -0.01090 -2.37601 48 Ru -0.00039 0.00397 0.42132 49 Ru -0.00070 0.04981 -0.47507 50 Ru -0.00087 -0.00445 0.00342 51 Ru -0.00107 0.01266 0.00260 52 Ru -0.00151 0.01239 -0.00428 53 Ru 0.00227 -0.01680 -0.00357 54 Ru 0.00012 -0.00081 1.61676 55 Ru -0.00011 0.00721 -2.36608 56 Ru -0.00014 -0.02804 0.42605 57 Ru -0.00005 0.14552 -0.28309 58 Ru 0.00073 0.02361 0.01634 59 Ru 0.00044 0.00362 0.00073 60 Ru 0.00230 -0.00362 0.00899 61 Ru 0.00004 0.00631 1.63139 62 Ru -0.00031 0.00043 -2.36442 63 Ru -0.00083 0.00657 0.44942 64 Ru -0.00050 -0.15411 -0.33899 65 Ru -0.00172 0.01653 -0.00851 66 Ru -0.00189 -0.00278 -0.00357 67 Ru -0.00036 -0.04932 0.00775 68 O 0.02802 0.00977 0.01543 69 O 0.01025 -0.02266 0.01680 70 O 0.00551 -0.06254 -0.01782 71 O 0.00329 -0.00246 0.02996 72 Ti -0.00313 0.00128 -0.00289 73 Ru 0.00595 0.00268 0.03124 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 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 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 3.197134 -0.001927 20.184231 ( 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 -0.006094 0.072835 23.304901 ( 0.0000, 0.0000, 0.0000) 9 O 3.197088 -0.014298 22.765351 ( 0.0000, 0.0000, 0.0000) 10 O 1.249011 1.565813 21.395241 ( 0.0000, 0.0000, 0.0000) 11 O 5.143563 1.565301 21.391645 ( 0.0000, 0.0000, 0.0000) 12 O -0.004171 -0.027686 25.900590 ( 0.0000, 0.0000, 0.0000) 13 O 4.422605 1.524412 24.682180 ( 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 3.196943 3.112855 20.185574 ( 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 -0.002005 3.083045 23.370343 ( 0.0000, 0.0000, 0.0000) 23 O 3.197293 3.103321 22.734257 ( 0.0000, 0.0000, 0.0000) 24 O 1.242970 4.682205 21.429433 ( 0.0000, 0.0000, 0.0000) 25 O 5.150320 4.682665 21.427509 ( 0.0000, 0.0000, 0.0000) 26 O -0.001202 3.098142 25.754488 ( 0.0000, 0.0000, 0.0000) 27 O 4.435128 4.647482 24.671367 ( 0.0000, 0.0000, 0.0000) 28 O 1.954809 4.644882 24.665295 ( 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 3.197310 6.218222 20.188067 ( 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 -0.003622 6.185339 23.438819 ( 0.0000, 0.0000, 0.0000) 38 O 3.197076 6.221006 22.738504 ( 0.0000, 0.0000, 0.0000) 39 O 1.238053 7.783383 21.417969 ( 0.0000, 0.0000, 0.0000) 40 O 5.156328 7.783245 21.417185 ( 0.0000, 0.0000, 0.0000) 41 O 4.466269 7.719677 24.661660 ( 0.0000, 0.0000, 0.0000) 42 O 1.920645 7.718823 24.658610 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001094 0.021283 21.338417 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196560 1.551523 21.468841 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194522 -0.026492 24.855236 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003108 1.552410 24.691268 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001320 3.128249 21.400545 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196716 4.659981 21.465548 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194330 3.079527 24.882048 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000753 6.231558 21.446824 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197253 7.774572 21.469276 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194108 6.185932 24.834512 ( 0.0000, 0.0000, 0.0000) 68 O 3.191528 6.217291 26.544282 ( 0.0000, 0.0000, 0.0000) 69 O 3.194028 3.114437 26.582048 ( 0.0000, 0.0000, 0.0000) 70 O 3.189726 -0.083704 26.553475 ( 0.0000, 0.0000, 0.0000) 71 O 1.967160 1.524131 24.681178 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002743 8.076127 24.565311 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003302 4.599570 24.586575 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:32:59 -2.63 +inf -529.889775 3 1 iter: 2 17:34:05 -2.31 -2.54 -542.875898 3 1 iter: 3 17:35:14 -2.49 -1.57 -529.922906 3 1 iter: 4 17:36:16 -3.22 -2.76 -529.870250 3 1 iter: 5 17:37:27 -3.77 -2.83 -529.839373 3 1 iter: 6 17:38:35 -4.08 -3.20 -529.819742 3 1 iter: 7 17:39:45 -4.63 -3.64 -529.818311 2 1 iter: 8 17:40:50 -5.20 -3.69 -529.823397 2 1 iter: 9 17:42:01 -5.22 -3.54 -529.817268 2 1 iter: 10 17:43:10 -5.61 -3.62 -529.821511 2 1 iter: 11 17:44:20 -5.76 -3.66 -529.819594 2 1 iter: 12 17:45:26 -5.86 -4.00 -529.817285 3 1 iter: 13 17:46:37 -6.14 -3.98 -529.819009 2 1 iter: 14 17:47:45 -6.51 -4.34 -529.818731 2 1 iter: 15 17:48:55 -6.84 -4.43 -529.818744 2 1 iter: 16 17:50:00 -6.91 -4.45 -529.820423 2 1 iter: 17 17:51:11 -6.94 -3.89 -529.819105 2 1 iter: 18 17:52:19 -7.39 -4.50 -529.818625 2 1 iter: 19 17:53:28 -7.56 -4.47 -529.819026 2 1 Converged after 19 iterations. Dipole moment: (-55.431509, -40.705305, -0.309213) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +415.336962 Potential: -578.218356 External: +0.000000 XC: -389.669479 Entropy (-ST): -1.821797 Local: +23.642745 -------------------------- Free energy: -530.729924 Extrapolated: -529.819026 Dipole-layer corrected work functions: 5.683931, 6.622056 eV Fermi level: -6.15299 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23451 0.46214 0 339 -6.14988 0.32814 0 340 -6.12635 0.28919 0 341 -6.09701 0.24239 1 338 -6.18969 0.39381 1 339 -6.18341 0.38365 1 340 -6.16786 0.35807 1 341 -6.14284 0.31642 No gap Forces in eV/Ang: 0 O -0.00003 0.00497 -0.35956 1 O 0.00015 0.00560 0.51078 2 O -0.45526 -0.00121 -0.65853 3 O 0.45528 -0.00115 -0.65845 4 O -0.00291 0.01774 0.02608 5 O 0.00270 0.03425 -0.37432 6 O -0.03913 -0.00402 -0.00942 7 O 0.03898 -0.00442 -0.01002 8 O 0.00150 -0.02003 0.06929 9 O -0.00096 0.01148 -0.01449 10 O 0.00858 -0.01816 0.00632 11 O -0.01001 -0.01603 0.01773 12 O -0.00368 -0.04720 0.05946 13 O -0.00132 -0.02608 0.01357 14 O 0.00021 0.00663 -0.30888 15 O 0.00006 0.01275 0.54665 16 O -0.45796 -0.00241 -0.65336 17 O 0.45799 -0.00242 -0.65322 18 O -0.00114 0.00251 0.01646 19 O -0.00059 -0.00449 0.26896 20 O -0.03188 0.00317 -0.01664 21 O 0.03169 0.00382 -0.01742 22 O -0.00873 0.00764 -0.01323 23 O -0.00007 0.01902 0.00764 24 O -0.02688 -0.00836 -0.00797 25 O 0.02999 -0.01229 -0.00151 26 O -0.00245 -0.02049 -0.05972 27 O -0.01801 -0.00964 0.01335 28 O 0.02059 0.01561 0.00873 29 O 0.00006 -0.02243 -0.33725 30 O 0.00002 -0.00723 0.50436 31 O -0.45292 0.00421 -0.65901 32 O 0.45298 0.00420 -0.65896 33 O -0.00204 0.00898 -0.00639 34 O 0.00107 -0.05637 0.44272 35 O -0.04266 0.00040 -0.02527 36 O 0.04250 0.00007 -0.02644 37 O -0.00279 0.07778 -0.00367 38 O -0.00212 -0.02617 0.00110 39 O 0.03420 0.00548 -0.00218 40 O -0.03819 0.00205 -0.00632 41 O 0.04906 -0.01874 -0.01616 42 O -0.02859 -0.00063 -0.00780 43 O 0.00000 -0.00457 1.39990 44 O -0.00009 -0.00020 1.41096 45 O -0.00006 0.00315 1.39979 46 Ru 0.00008 -0.00399 1.63695 47 Ru -0.00008 -0.01104 -2.37781 48 Ru -0.00039 0.00357 0.41049 49 Ru -0.00030 0.04630 -0.48059 50 Ru 0.00003 -0.01516 0.02877 51 Ru 0.00030 0.01031 0.02340 52 Ru -0.00552 -0.00321 -0.00744 53 Ru 0.00124 -0.02462 -0.02714 54 Ru 0.00010 -0.00064 1.61788 55 Ru -0.00002 0.00743 -2.36809 56 Ru -0.00020 -0.02748 0.41612 57 Ru 0.00000 0.14868 -0.28605 58 Ru 0.00087 0.02821 0.05716 59 Ru 0.00172 0.01245 0.00577 60 Ru 0.00635 0.00377 0.01814 61 Ru 0.00002 0.00639 1.63206 62 Ru -0.00022 0.00054 -2.36493 63 Ru -0.00028 0.00513 0.45295 64 Ru -0.00026 -0.15966 -0.33913 65 Ru -0.00232 0.03029 -0.03751 66 Ru -0.00251 -0.00542 0.00294 67 Ru -0.00110 -0.01022 0.03800 68 O 0.01307 0.00812 0.01288 69 O 0.01281 -0.01116 -0.00265 70 O 0.01965 -0.06386 0.00997 71 O -0.00220 -0.00862 0.00704 72 Ti -0.00786 -0.00056 -0.01599 73 Ru 0.00620 -0.04300 0.01113 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 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 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 3.197093 -0.001850 20.184430 ( 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 -0.005941 0.072168 23.305677 ( 0.0000, 0.0000, 0.0000) 9 O 3.197078 -0.014151 22.764847 ( 0.0000, 0.0000, 0.0000) 10 O 1.248868 1.565578 21.395523 ( 0.0000, 0.0000, 0.0000) 11 O 5.143683 1.565094 21.392098 ( 0.0000, 0.0000, 0.0000) 12 O -0.004224 -0.028433 25.901862 ( 0.0000, 0.0000, 0.0000) 13 O 4.422510 1.524035 24.682390 ( 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 3.196930 3.112847 20.185607 ( 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 -0.002088 3.082477 23.369701 ( 0.0000, 0.0000, 0.0000) 23 O 3.197302 3.103708 22.734319 ( 0.0000, 0.0000, 0.0000) 24 O 1.242690 4.682316 21.429418 ( 0.0000, 0.0000, 0.0000) 25 O 5.150658 4.682717 21.427610 ( 0.0000, 0.0000, 0.0000) 26 O -0.001193 3.098003 25.753228 ( 0.0000, 0.0000, 0.0000) 27 O 4.435218 4.647397 24.671971 ( 0.0000, 0.0000, 0.0000) 28 O 1.954819 4.645119 24.665698 ( 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 3.197292 6.218422 20.187825 ( 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 -0.003682 6.187007 23.438475 ( 0.0000, 0.0000, 0.0000) 38 O 3.197047 6.220607 22.738425 ( 0.0000, 0.0000, 0.0000) 39 O 1.238527 7.783418 21.418343 ( 0.0000, 0.0000, 0.0000) 40 O 5.155764 7.783233 21.417471 ( 0.0000, 0.0000, 0.0000) 41 O 4.466569 7.719331 24.661563 ( 0.0000, 0.0000, 0.0000) 42 O 1.920506 7.718823 24.658618 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001103 0.021068 21.338706 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196558 1.551748 21.468969 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194456 -0.026333 24.854978 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003084 1.551780 24.691274 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001303 3.128623 21.401041 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196745 4.660166 21.465534 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194410 3.079725 24.882200 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000791 6.232041 21.446473 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197208 7.774502 21.469205 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194099 6.185695 24.834763 ( 0.0000, 0.0000, 0.0000) 68 O 3.191849 6.217492 26.544332 ( 0.0000, 0.0000, 0.0000) 69 O 3.194275 3.114221 26.582039 ( 0.0000, 0.0000, 0.0000) 70 O 3.190019 -0.084695 26.553462 ( 0.0000, 0.0000, 0.0000) 71 O 1.967172 1.524000 24.681260 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002841 8.075799 24.565095 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.003182 4.599401 24.586849 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:55:59 -4.19 +inf -529.871585 3 1 iter: 2 17:57:06 -2.50 -2.59 -540.374724 3 1 iter: 3 17:58:16 -2.68 -1.61 -529.908121 3 1 iter: 4 17:59:18 -3.43 -2.83 -529.864526 3 1 iter: 5 18:00:28 -3.95 -2.90 -529.840609 3 1 iter: 6 18:01:36 -4.26 -3.25 -529.824223 3 1 iter: 7 18:02:45 -4.68 -3.80 -529.819992 2 1 iter: 8 18:03:49 -5.31 -4.16 -529.822813 2 1 iter: 9 18:04:59 -5.52 -3.80 -529.819594 2 1 iter: 10 18:06:07 -5.98 -4.31 -529.820264 2 1 iter: 11 18:07:17 -6.26 -4.22 -529.820144 2 1 iter: 12 18:08:23 -6.51 -4.39 -529.819548 2 1 iter: 13 18:09:34 -6.72 -4.47 -529.819471 2 1 iter: 14 18:10:41 -6.99 -4.74 -529.819753 2 1 iter: 15 18:11:51 -7.20 -4.77 -529.819459 2 1 iter: 16 18:12:56 -7.60 -4.95 -529.819725 2 1 Converged after 16 iterations. Dipole moment: (-55.430938, -40.543535, -0.309577) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +415.393587 Potential: -578.275729 External: +0.000000 XC: -389.668937 Entropy (-ST): -1.821674 Local: +23.642192 -------------------------- Free energy: -530.730562 Extrapolated: -529.819725 Dipole-layer corrected work functions: 5.683632, 6.622861 eV Fermi level: -6.15325 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23495 0.46240 0 339 -6.15002 0.32795 0 340 -6.12627 0.28864 0 341 -6.09731 0.24246 1 338 -6.19002 0.39393 1 339 -6.18336 0.38315 1 340 -6.16820 0.35820 1 341 -6.14299 0.31626 No gap Forces in eV/Ang: 0 O -0.00006 0.00591 -0.35954 1 O 0.00014 0.00613 0.51065 2 O -0.45550 -0.00119 -0.65786 3 O 0.45552 -0.00112 -0.65776 4 O -0.00289 0.01345 0.01743 5 O 0.00249 0.03381 -0.36815 6 O -0.03928 -0.00399 -0.00923 7 O 0.03908 -0.00434 -0.00997 8 O 0.00311 -0.00856 0.04927 9 O -0.00182 0.00432 -0.00747 10 O 0.00288 -0.00826 0.00310 11 O -0.00544 -0.00672 0.01301 12 O -0.00479 -0.03662 0.03537 13 O -0.00136 -0.01364 0.01905 14 O 0.00018 0.00564 -0.30901 15 O 0.00006 0.01214 0.54638 16 O -0.45806 -0.00258 -0.65286 17 O 0.45809 -0.00259 -0.65271 18 O -0.00127 0.00174 0.01233 19 O -0.00061 -0.00528 0.27586 20 O -0.03208 0.00296 -0.01616 21 O 0.03184 0.00351 -0.01710 22 O -0.00471 0.00502 -0.01040 23 O -0.00122 0.01307 0.00327 24 O -0.01730 -0.00353 -0.00623 25 O 0.01892 -0.00629 -0.00142 26 O -0.00012 -0.00127 -0.03234 27 O -0.01353 0.00246 0.02033 28 O 0.01854 0.02563 0.01494 29 O 0.00002 -0.02194 -0.33636 30 O 0.00004 -0.00708 0.50495 31 O -0.45306 0.00434 -0.65855 32 O 0.45312 0.00433 -0.65850 33 O -0.00159 0.00809 -0.00256 34 O 0.00095 -0.05373 0.43616 35 O -0.04297 0.00110 -0.02474 36 O 0.04274 0.00082 -0.02599 37 O -0.00346 0.04089 -0.01199 38 O -0.00186 -0.01960 -0.00372 39 O 0.02518 0.00648 0.00167 40 O -0.02950 0.00444 -0.00151 41 O 0.04481 -0.02407 -0.01004 42 O -0.02990 -0.00785 -0.00044 43 O -0.00001 -0.00411 1.40195 44 O -0.00009 -0.00072 1.41291 45 O -0.00004 0.00317 1.40204 46 Ru 0.00009 -0.00353 1.63730 47 Ru -0.00008 -0.01102 -2.37566 48 Ru -0.00048 0.00282 0.41647 49 Ru -0.00018 0.04701 -0.47727 50 Ru -0.00003 -0.01718 0.02558 51 Ru 0.00043 0.01615 0.01833 52 Ru -0.00333 -0.01407 0.01309 53 Ru 0.00187 -0.04403 -0.01660 54 Ru 0.00010 -0.00104 1.61802 55 Ru -0.00002 0.00707 -2.36583 56 Ru -0.00036 -0.02757 0.42065 57 Ru 0.00008 0.14861 -0.28663 58 Ru 0.00256 -0.00000 0.03742 59 Ru 0.00103 0.01200 -0.00066 60 Ru 0.00417 -0.00986 0.01284 61 Ru 0.00002 0.00636 1.63204 62 Ru -0.00021 0.00087 -2.36251 63 Ru -0.00017 0.00566 0.45089 64 Ru -0.00020 -0.15949 -0.33985 65 Ru -0.00122 0.02355 -0.01443 66 Ru -0.00144 -0.01212 0.00807 67 Ru 0.00367 0.00728 0.03264 68 O 0.01927 0.01653 0.02209 69 O 0.01283 -0.01543 0.00878 70 O 0.01908 -0.08573 -0.00223 71 O -0.00351 0.00128 0.01599 72 Ti -0.00421 -0.00505 0.01021 73 Ru 0.00319 -0.02452 0.00034 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO O Ru ORu OO O O O Ru Ru OORu OOu O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196382 -0.001833 20.185357 ( 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 -0.003087 0.071683 23.316076 ( 0.0000, 0.0000, 0.0000) 9 O 3.196285 -0.012811 22.760665 ( 0.0000, 0.0000, 0.0000) 10 O 1.246536 1.568137 21.396304 ( 0.0000, 0.0000, 0.0000) 11 O 5.144560 1.567822 21.395394 ( 0.0000, 0.0000, 0.0000) 12 O -0.006132 -0.031293 25.915967 ( 0.0000, 0.0000, 0.0000) 13 O 4.421643 1.517058 24.692268 ( 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 3.196459 3.113672 20.184766 ( 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 -0.001047 3.079661 23.363290 ( 0.0000, 0.0000, 0.0000) 23 O 3.196831 3.106910 22.736988 ( 0.0000, 0.0000, 0.0000) 24 O 1.240826 4.686519 21.429508 ( 0.0000, 0.0000, 0.0000) 25 O 5.152609 4.686114 21.429355 ( 0.0000, 0.0000, 0.0000) 26 O -0.000192 3.108994 25.743685 ( 0.0000, 0.0000, 0.0000) 27 O 4.436579 4.642698 24.686735 ( 0.0000, 0.0000, 0.0000) 28 O 1.956172 4.644919 24.677117 ( 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 6.221615 20.186071 ( 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 -0.005137 6.206028 23.429917 ( 0.0000, 0.0000, 0.0000) 38 O 3.196320 6.218121 22.737139 ( 0.0000, 0.0000, 0.0000) 39 O 1.242737 7.787215 21.425724 ( 0.0000, 0.0000, 0.0000) 40 O 5.149726 7.786770 21.424126 ( 0.0000, 0.0000, 0.0000) 41 O 4.472978 7.706275 24.663051 ( 0.0000, 0.0000, 0.0000) 42 O 1.914528 7.709189 24.662831 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001599 0.023369 21.341915 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195895 1.555838 21.469421 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193464 -0.032606 24.852342 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002402 1.551349 24.696714 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001326 3.136445 21.406070 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196723 4.661964 21.466491 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195691 3.074455 24.890160 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001587 6.240165 21.444632 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196432 7.774231 21.468878 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194396 6.173511 24.842879 ( 0.0000, 0.0000, 0.0000) 68 O 3.201517 6.221626 26.550288 ( 0.0000, 0.0000, 0.0000) 69 O 3.198844 3.105946 26.588198 ( 0.0000, 0.0000, 0.0000) 70 O 3.192991 -0.118538 26.553130 ( 0.0000, 0.0000, 0.0000) 71 O 1.966785 1.520473 24.692328 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.004326 8.077579 24.564282 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.001253 4.605702 24.592268 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:15:32 -1.97 +inf -530.387578 3 1 iter: 2 18:16:42 -1.51 -2.15 -600.598831 4 1 iter: 3 18:17:45 -1.74 -1.26 -531.187727 37 1 iter: 4 18:19:00 -2.33 -2.14 -530.124105 3 1 iter: 5 18:20:07 -2.83 -2.46 -529.958215 3 1 iter: 6 18:21:16 -3.01 -2.63 -529.829190 3 1 iter: 7 18:22:22 -3.49 -2.94 -529.807869 3 1 iter: 8 18:23:32 -4.13 -3.07 -529.885493 3 1 iter: 9 18:24:41 -4.15 -2.76 -529.813594 3 1 iter: 10 18:25:52 -4.38 -3.19 -529.812023 2 1 iter: 11 18:27:00 -4.63 -3.41 -529.813364 2 1 iter: 12 18:28:10 -4.90 -3.46 -529.812821 3 1 iter: 13 18:29:13 -4.98 -3.43 -529.813950 3 1 iter: 14 18:30:24 -4.90 -3.54 -529.813604 2 1 iter: 15 18:31:31 -5.50 -3.94 -529.810515 2 1 iter: 16 18:32:41 -5.85 -3.77 -529.814542 2 1 iter: 17 18:33:45 -6.30 -3.91 -529.814102 2 1 iter: 18 18:34:56 -6.28 -3.94 -529.813554 2 1 iter: 19 18:36:02 -6.53 -4.11 -529.814000 2 1 iter: 20 18:37:11 -6.70 -3.97 -529.813285 2 1 iter: 21 18:38:15 -6.65 -4.32 -529.813607 2 1 iter: 22 18:39:24 -6.44 -4.28 -529.811769 2 1 iter: 23 18:40:31 -7.07 -4.20 -529.812923 2 1 iter: 24 18:41:39 -7.29 -4.70 -529.813270 2 1 iter: 25 18:42:45 -7.52 -4.45 -529.813231 2 1 Converged after 25 iterations. Dipole moment: (-55.527995, -37.416235, -0.310492) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +414.094013 Potential: -577.228987 External: +0.000000 XC: -389.417426 Entropy (-ST): -1.819410 Local: +23.648874 -------------------------- Free energy: -530.722936 Extrapolated: -529.813231 Dipole-layer corrected work functions: 5.684394, 6.626400 eV Fermi level: -6.15540 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23679 0.46197 0 339 -6.15029 0.32483 0 340 -6.12261 0.27918 0 341 -6.10100 0.24485 1 338 -6.19367 0.39636 1 339 -6.18053 0.37501 1 340 -6.17057 0.35858 1 341 -6.14216 0.31131 No gap Forces in eV/Ang: 0 O -0.00010 0.01077 -0.35947 1 O 0.00040 0.00577 0.50829 2 O -0.45529 -0.00094 -0.66003 3 O 0.45531 -0.00088 -0.65984 4 O -0.00051 0.03745 0.02914 5 O -0.00149 0.03207 -0.30365 6 O -0.03959 -0.00495 -0.01028 7 O 0.03917 -0.00498 -0.01248 8 O -0.01499 0.11975 -0.16269 9 O -0.00351 -0.00699 0.07461 10 O 0.00876 0.00065 0.00722 11 O -0.00518 0.01270 0.00713 12 O -0.01169 0.03782 -0.13038 13 O -0.00108 0.02872 -0.00241 14 O -0.00006 0.00422 -0.30622 15 O 0.00041 0.01158 0.54448 16 O -0.45689 -0.00221 -0.65514 17 O 0.45699 -0.00232 -0.65497 18 O 0.00113 0.01905 0.00987 19 O -0.00282 0.01645 0.30918 20 O -0.03006 0.00387 -0.01648 21 O 0.02976 0.00467 -0.01826 22 O -0.00459 0.11573 0.16369 23 O -0.00245 -0.00333 0.03071 24 O 0.01146 0.00860 -0.00317 25 O -0.02082 0.01330 -0.01500 26 O -0.00135 -0.10510 0.10709 27 O -0.00228 -0.00469 -0.04132 28 O 0.01625 -0.02497 0.02959 29 O -0.00014 -0.01540 -0.33877 30 O -0.00012 -0.00608 0.50555 31 O -0.45230 0.00396 -0.66045 32 O 0.45227 0.00397 -0.66034 33 O -0.00323 -0.02613 0.03258 34 O -0.00104 -0.02855 0.44010 35 O -0.04142 0.00395 -0.02760 36 O 0.04105 0.00308 -0.02907 37 O -0.00094 -0.18262 0.12499 38 O -0.00085 0.00069 0.02485 39 O -0.04798 0.02472 -0.06824 40 O 0.05552 0.03347 -0.06288 41 O -0.06586 0.05795 -0.00239 42 O 0.07045 0.00493 0.00076 43 O -0.00016 -0.00400 1.40174 44 O -0.00010 -0.00191 1.41350 45 O -0.00014 0.00341 1.40190 46 Ru 0.00003 -0.00333 1.63478 47 Ru -0.00017 -0.01091 -2.37863 48 Ru -0.00192 0.00297 0.42628 49 Ru 0.00150 0.05032 -0.46200 50 Ru -0.00159 -0.01528 0.03976 51 Ru 0.00293 -0.01029 0.01004 52 Ru 0.01148 -0.11169 0.15352 53 Ru -0.02063 -0.10485 0.06149 54 Ru -0.00001 -0.00116 1.61305 55 Ru 0.00004 0.00809 -2.37130 56 Ru -0.00195 -0.02704 0.41909 57 Ru 0.00079 0.13133 -0.28836 58 Ru -0.00012 -0.13104 -0.04910 59 Ru -0.00098 -0.00238 -0.00211 60 Ru 0.00790 -0.04948 -0.05637 61 Ru 0.00003 0.00692 1.62837 62 Ru 0.00002 0.00009 -2.36567 63 Ru 0.00005 0.00718 0.44118 64 Ru 0.00066 -0.15911 -0.34515 65 Ru 0.00482 -0.02935 0.02580 66 Ru 0.00223 -0.01550 0.03207 67 Ru 0.02308 0.20039 0.00223 68 O -0.03585 0.01786 0.04366 69 O -0.01891 0.01676 0.07420 70 O 0.00737 0.01904 -0.14808 71 O 0.02885 -0.01220 -0.00646 72 Ti 0.01274 -0.13220 0.22487 73 Ru -0.02296 0.06409 -0.22418 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru ORu OO O O O Ru Ru OORu OOu O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.196811 -0.001387 20.185240 ( 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 -0.005078 0.072439 23.309529 ( 0.0000, 0.0000, 0.0000) 9 O 3.196777 -0.013592 22.763702 ( 0.0000, 0.0000, 0.0000) 10 O 1.248344 1.566246 21.395777 ( 0.0000, 0.0000, 0.0000) 11 O 5.143712 1.565898 21.393353 ( 0.0000, 0.0000, 0.0000) 12 O -0.004976 -0.029674 25.906500 ( 0.0000, 0.0000, 0.0000) 13 O 4.422181 1.521504 24.685926 ( 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 3.196760 3.113247 20.185671 ( 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 -0.001862 3.082250 23.368150 ( 0.0000, 0.0000, 0.0000) 23 O 3.197124 3.104944 22.735415 ( 0.0000, 0.0000, 0.0000) 24 O 1.241711 4.683548 21.429287 ( 0.0000, 0.0000, 0.0000) 25 O 5.151655 4.683653 21.428054 ( 0.0000, 0.0000, 0.0000) 26 O -0.000905 3.100871 25.750132 ( 0.0000, 0.0000, 0.0000) 27 O 4.435257 4.645669 24.676647 ( 0.0000, 0.0000, 0.0000) 28 O 1.955774 4.645222 24.669555 ( 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 3.197240 6.219478 20.187368 ( 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 -0.004200 6.193249 23.436071 ( 0.0000, 0.0000, 0.0000) 38 O 3.196771 6.219426 22.738106 ( 0.0000, 0.0000, 0.0000) 39 O 1.240190 7.784886 21.420348 ( 0.0000, 0.0000, 0.0000) 40 O 5.153478 7.784610 21.419211 ( 0.0000, 0.0000, 0.0000) 41 O 4.469290 7.714963 24.661732 ( 0.0000, 0.0000, 0.0000) 42 O 1.918259 7.715588 24.659844 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001272 0.021539 21.340385 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196357 1.553257 21.469537 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194106 -0.028993 24.854843 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002926 1.550828 24.692752 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001290 3.130918 21.403363 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196752 4.660924 21.465964 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194959 3.077651 24.884828 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001060 6.234955 21.445483 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196932 7.774227 21.469340 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194314 6.182314 24.838035 ( 0.0000, 0.0000, 0.0000) 68 O 3.195120 6.219073 26.546956 ( 0.0000, 0.0000, 0.0000) 69 O 3.195883 3.111339 26.584525 ( 0.0000, 0.0000, 0.0000) 70 O 3.191322 -0.096942 26.552871 ( 0.0000, 0.0000, 0.0000) 71 O 1.967154 1.522684 24.685116 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003377 8.075778 24.565830 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.002573 4.601338 24.588200 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:45:18 -2.33 +inf -529.833092 3 1 iter: 2 18:46:28 -3.10 -2.99 -530.432616 3 1 iter: 3 18:47:30 -3.45 -2.23 -529.842896 3 1 iter: 4 18:48:41 -4.23 -2.75 -529.830506 3 1 iter: 5 18:49:47 -4.47 -3.05 -529.822494 3 1 iter: 6 18:50:57 -4.70 -3.25 -529.827582 3 1 iter: 7 18:52:00 -5.06 -3.37 -529.821406 3 1 iter: 8 18:53:10 -5.15 -3.57 -529.828623 3 1 iter: 9 18:54:18 -5.42 -3.36 -529.825088 2 1 iter: 10 18:55:27 -5.11 -3.51 -529.820039 2 1 iter: 11 18:56:35 -5.31 -3.37 -529.826411 2 1 iter: 12 18:57:42 -5.45 -3.46 -529.822324 2 1 iter: 13 18:58:51 -5.72 -4.03 -529.820205 2 1 iter: 14 19:00:00 -6.38 -4.05 -529.820800 2 1 iter: 15 19:01:08 -6.37 -3.96 -529.821270 2 1 iter: 16 19:02:17 -6.51 -4.26 -529.821013 2 1 iter: 17 19:03:25 -6.50 -4.32 -529.821363 2 1 iter: 18 19:04:34 -6.58 -4.41 -529.821472 2 1 iter: 19 19:05:38 -7.08 -4.50 -529.820890 2 1 iter: 20 19:06:46 -7.20 -4.31 -529.821804 2 1 iter: 21 19:07:54 -7.53 -4.54 -529.821563 2 1 Converged after 21 iterations. Dipole moment: (-55.435610, -39.380267, -0.308865) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +414.878401 Potential: -577.855495 External: +0.000000 XC: -389.576743 Entropy (-ST): -1.821403 Local: +23.642977 -------------------------- Free energy: -530.732265 Extrapolated: -529.821563 Dipole-layer corrected work functions: 5.684822, 6.621892 eV Fermi level: -6.15336 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23443 0.46151 0 339 -6.14921 0.32643 0 340 -6.12471 0.28592 0 341 -6.09793 0.24325 1 338 -6.19037 0.39432 1 339 -6.18206 0.38085 1 340 -6.16813 0.35791 1 341 -6.14209 0.31457 No gap Forces in eV/Ang: 0 O -0.00007 0.00760 -0.36060 1 O 0.00027 0.00606 0.50998 2 O -0.45534 -0.00111 -0.65982 3 O 0.45536 -0.00104 -0.65970 4 O -0.00061 0.01709 0.01417 5 O 0.00083 0.03263 -0.33998 6 O -0.03911 -0.00426 -0.00980 7 O 0.03892 -0.00447 -0.01127 8 O -0.00688 0.01464 -0.04581 9 O -0.00150 -0.00481 0.02404 10 O 0.00210 -0.00170 0.00862 11 O -0.00200 0.00260 0.01197 12 O -0.00622 -0.00831 -0.03904 13 O -0.00047 -0.00267 0.01195 14 O 0.00008 0.00522 -0.30915 15 O 0.00020 0.01208 0.54562 16 O -0.45754 -0.00233 -0.65488 17 O 0.45760 -0.00238 -0.65473 18 O 0.00047 0.00683 0.00756 19 O -0.00152 -0.00017 0.29459 20 O -0.03142 0.00327 -0.01639 21 O 0.03121 0.00392 -0.01780 22 O -0.00439 0.03279 0.05252 23 O -0.00132 0.00415 0.01337 24 O -0.00072 -0.00108 -0.00077 25 O -0.00249 -0.00009 -0.00453 26 O 0.00099 -0.03862 0.01844 27 O -0.00106 0.00116 0.00142 28 O 0.00961 0.01028 0.01527 29 O -0.00004 -0.02037 -0.33829 30 O 0.00002 -0.00672 0.50546 31 O -0.45264 0.00406 -0.66048 32 O 0.45266 0.00407 -0.66041 33 O -0.00158 -0.00890 0.00922 34 O 0.00019 -0.04417 0.43751 35 O -0.04205 0.00237 -0.02543 36 O 0.04182 0.00186 -0.02686 37 O -0.00356 -0.08284 0.04635 38 O -0.00051 -0.00496 0.01261 39 O -0.00548 0.00672 -0.01835 40 O 0.00662 0.00849 -0.01744 41 O -0.00708 -0.00321 -0.00425 42 O 0.01970 -0.00134 0.00191 43 O -0.00007 -0.00425 1.40017 44 O -0.00009 -0.00102 1.41136 45 O -0.00006 0.00320 1.40015 46 Ru 0.00007 -0.00361 1.63492 47 Ru -0.00012 -0.01107 -2.38142 48 Ru -0.00100 0.00362 0.42194 49 Ru 0.00024 0.04774 -0.47124 50 Ru -0.00099 -0.00897 0.01782 51 Ru 0.00065 0.00661 0.01077 52 Ru 0.00268 -0.03238 0.00474 53 Ru -0.00345 -0.04489 0.01631 54 Ru 0.00007 -0.00095 1.61478 55 Ru -0.00003 0.00768 -2.37279 56 Ru -0.00086 -0.02696 0.42140 57 Ru 0.00020 0.14079 -0.28643 58 Ru 0.00107 -0.03164 0.00037 59 Ru 0.00013 0.00718 0.00087 60 Ru 0.00492 -0.01608 0.00954 61 Ru 0.00003 0.00651 1.62922 62 Ru -0.00015 0.00032 -2.36885 63 Ru -0.00020 0.00587 0.44738 64 Ru -0.00004 -0.15778 -0.34043 65 Ru 0.00013 0.00380 0.00036 66 Ru -0.00013 -0.00540 0.01265 67 Ru 0.00981 0.03966 0.01883 68 O -0.00152 0.01576 0.03421 69 O 0.00154 0.00163 0.00710 70 O 0.02369 -0.00983 0.01309 71 O 0.00408 -0.00711 0.00335 72 Ti 0.00379 -0.03166 0.05932 73 Ru -0.00192 0.00398 -0.05680 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 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 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 3.196896 -0.000965 20.185513 ( 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 -0.005683 0.073117 23.307677 ( 0.0000, 0.0000, 0.0000) 9 O 3.196860 -0.013857 22.764895 ( 0.0000, 0.0000, 0.0000) 10 O 1.248952 1.565869 21.395658 ( 0.0000, 0.0000, 0.0000) 11 O 5.143301 1.565551 21.392951 ( 0.0000, 0.0000, 0.0000) 12 O -0.004804 -0.029267 25.904028 ( 0.0000, 0.0000, 0.0000) 13 O 4.422309 1.522233 24.684823 ( 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 3.196824 3.113241 20.186165 ( 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 -0.002103 3.083403 23.369912 ( 0.0000, 0.0000, 0.0000) 23 O 3.197156 3.104518 22.735316 ( 0.0000, 0.0000, 0.0000) 24 O 1.241747 4.682682 21.429170 ( 0.0000, 0.0000, 0.0000) 25 O 5.151557 4.682906 21.427653 ( 0.0000, 0.0000, 0.0000) 26 O -0.001078 3.098456 25.751927 ( 0.0000, 0.0000, 0.0000) 27 O 4.434693 4.646159 24.674178 ( 0.0000, 0.0000, 0.0000) 28 O 1.956022 4.645385 24.667776 ( 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 3.197210 6.218890 20.187839 ( 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 -0.004035 6.189116 23.437787 ( 0.0000, 0.0000, 0.0000) 38 O 3.196860 6.219642 22.738556 ( 0.0000, 0.0000, 0.0000) 39 O 1.239689 7.784499 21.418724 ( 0.0000, 0.0000, 0.0000) 40 O 5.154264 7.784264 21.417710 ( 0.0000, 0.0000, 0.0000) 41 O 4.468847 7.716575 24.661301 ( 0.0000, 0.0000, 0.0000) 42 O 1.918988 7.716812 24.659147 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001211 0.021139 21.340112 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196456 1.552787 21.469937 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194255 -0.028606 24.855072 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003036 1.550571 24.691759 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001277 3.129593 21.403104 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196754 4.660824 21.466044 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194872 3.078067 24.884186 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000959 6.233931 21.445422 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197035 7.774216 21.469676 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194386 6.184135 24.837644 ( 0.0000, 0.0000, 0.0000) 68 O 3.193735 6.218687 26.547001 ( 0.0000, 0.0000, 0.0000) 69 O 3.195271 3.112492 26.583738 ( 0.0000, 0.0000, 0.0000) 70 O 3.191311 -0.092517 26.553649 ( 0.0000, 0.0000, 0.0000) 71 O 1.967238 1.522977 24.683771 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003153 8.075966 24.566164 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.002841 4.600127 24.587140 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:10:26 -3.57 +inf -529.906377 3 1 iter: 2 19:11:37 -2.68 -2.66 -538.853781 3 1 iter: 3 19:12:43 -2.91 -1.60 -529.960646 3 1 iter: 4 19:13:54 -3.36 -2.55 -529.824073 3 1 iter: 5 19:14:56 -4.06 -3.52 -529.825823 3 1 iter: 6 19:16:06 -4.60 -3.72 -529.818751 3 1 iter: 7 19:17:12 -5.14 -3.60 -529.818415 2 1 iter: 8 19:18:22 -5.23 -3.50 -529.821658 2 1 iter: 9 19:19:27 -5.64 -3.98 -529.822902 2 1 iter: 10 19:20:36 -5.89 -3.96 -529.822549 2 1 iter: 11 19:21:43 -6.09 -4.00 -529.821736 2 1 iter: 12 19:22:52 -6.25 -4.30 -529.820506 2 1 iter: 13 19:23:57 -6.56 -4.10 -529.822824 2 1 iter: 14 19:25:03 -6.44 -3.94 -529.820257 2 1 iter: 15 19:26:14 -6.58 -3.93 -529.820591 2 1 iter: 16 19:27:21 -7.11 -4.32 -529.820912 2 1 iter: 17 19:28:27 -7.38 -4.47 -529.821289 2 1 iter: 18 19:29:32 -7.83 -4.88 -529.821037 2 1 Converged after 18 iterations. Dipole moment: (-55.394963, -39.825536, -0.308984) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +415.034298 Potential: -577.985183 External: +0.000000 XC: -389.603298 Entropy (-ST): -1.822516 Local: +23.644404 -------------------------- Free energy: -530.732295 Extrapolated: -529.821037 Dipole-layer corrected work functions: 5.684489, 6.621920 eV Fermi level: -6.15320 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23448 0.46179 0 339 -6.14927 0.32677 0 340 -6.12561 0.28763 0 341 -6.09738 0.24264 1 338 -6.18990 0.39381 1 339 -6.18298 0.38259 1 340 -6.16801 0.35796 1 341 -6.14247 0.31545 No gap Forces in eV/Ang: 0 O -0.00006 0.00675 -0.35940 1 O 0.00023 0.00623 0.51201 2 O -0.45557 -0.00120 -0.65899 3 O 0.45558 -0.00111 -0.65887 4 O -0.00096 0.00698 0.00798 5 O 0.00174 0.03537 -0.34876 6 O -0.03943 -0.00371 -0.00935 7 O 0.03917 -0.00395 -0.01037 8 O -0.00095 -0.01588 -0.00274 9 O -0.00199 -0.00270 0.00460 10 O -0.00538 -0.00230 0.01302 11 O 0.00482 0.00053 0.01820 12 O -0.00432 -0.02202 0.01491 13 O -0.00423 -0.00961 0.01681 14 O 0.00013 0.00568 -0.30789 15 O 0.00017 0.01224 0.54740 16 O -0.45799 -0.00232 -0.65398 17 O 0.45803 -0.00240 -0.65383 18 O -0.00024 0.00240 0.00345 19 O -0.00083 -0.00421 0.28996 20 O -0.03186 0.00302 -0.01607 21 O 0.03157 0.00355 -0.01721 22 O -0.00208 -0.01351 0.00139 23 O -0.00149 0.00790 0.00678 24 O -0.00312 0.00238 0.00019 25 O 0.00275 0.00212 -0.00001 26 O 0.00093 -0.00218 -0.01470 27 O 0.00502 0.00148 0.02283 28 O 0.00104 0.01395 0.02714 29 O -0.00001 -0.02146 -0.33677 30 O 0.00007 -0.00693 0.50698 31 O -0.45289 0.00412 -0.65965 32 O 0.45294 0.00412 -0.65958 33 O -0.00101 0.00122 0.00024 34 O 0.00063 -0.04940 0.43409 35 O -0.04344 0.00211 -0.02395 36 O 0.04317 0.00177 -0.02535 37 O -0.00160 -0.00672 -0.00510 38 O -0.00054 -0.00681 0.00237 39 O 0.00535 -0.00021 0.00560 40 O -0.00765 -0.00072 0.00440 41 O 0.01272 -0.02232 -0.00017 42 O -0.00096 -0.00904 0.00632 43 O -0.00004 -0.00427 1.40059 44 O -0.00008 -0.00091 1.41166 45 O -0.00003 0.00315 1.40052 46 Ru 0.00008 -0.00373 1.63701 47 Ru -0.00010 -0.01109 -2.37784 48 Ru -0.00098 0.00364 0.42548 49 Ru 0.00020 0.04769 -0.47010 50 Ru 0.00014 -0.00173 0.00547 51 Ru -0.00017 0.00617 0.00775 52 Ru 0.00132 -0.00698 0.01388 53 Ru -0.00007 -0.01957 -0.00641 54 Ru 0.00007 -0.00085 1.61723 55 Ru -0.00007 0.00772 -2.36887 56 Ru -0.00086 -0.02753 0.42563 57 Ru 0.00023 0.14173 -0.28350 58 Ru 0.00114 -0.01484 0.00488 59 Ru -0.00062 0.00582 0.00156 60 Ru 0.00292 -0.00635 0.00074 61 Ru 0.00003 0.00641 1.63154 62 Ru -0.00019 0.00020 -2.36553 63 Ru -0.00037 0.00640 0.45159 64 Ru -0.00009 -0.15641 -0.34022 65 Ru -0.00056 0.00478 0.00499 66 Ru -0.00044 -0.00263 0.00595 67 Ru 0.00750 0.00760 0.02032 68 O 0.01272 0.01806 0.02350 69 O 0.00830 -0.00365 0.01428 70 O 0.02087 -0.05576 -0.00541 71 O 0.00126 -0.00700 0.01002 72 Ti 0.00227 -0.02545 0.00871 73 Ru 0.00148 -0.01163 0.00949 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 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 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 3.196825 -0.000788 20.185771 ( 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 -0.005504 0.073044 23.308373 ( 0.0000, 0.0000, 0.0000) 9 O 3.196768 -0.013754 22.764728 ( 0.0000, 0.0000, 0.0000) 10 O 1.248764 1.566038 21.395865 ( 0.0000, 0.0000, 0.0000) 11 O 5.143367 1.565790 21.393435 ( 0.0000, 0.0000, 0.0000) 12 O -0.005037 -0.029693 25.905159 ( 0.0000, 0.0000, 0.0000) 13 O 4.422198 1.521511 24.685845 ( 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 3.196785 3.113385 20.186175 ( 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 -0.002057 3.083328 23.369747 ( 0.0000, 0.0000, 0.0000) 23 O 3.197099 3.104876 22.735701 ( 0.0000, 0.0000, 0.0000) 24 O 1.241534 4.683042 21.429165 ( 0.0000, 0.0000, 0.0000) 25 O 5.151757 4.683200 21.427766 ( 0.0000, 0.0000, 0.0000) 26 O -0.000993 3.099092 25.751114 ( 0.0000, 0.0000, 0.0000) 27 O 4.434814 4.645693 24.675564 ( 0.0000, 0.0000, 0.0000) 28 O 1.956219 4.645432 24.669052 ( 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 3.197189 6.219115 20.187753 ( 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 -0.004181 6.190312 23.437375 ( 0.0000, 0.0000, 0.0000) 38 O 3.196789 6.219344 22.738562 ( 0.0000, 0.0000, 0.0000) 39 O 1.240049 7.784875 21.419245 ( 0.0000, 0.0000, 0.0000) 40 O 5.153743 7.784624 21.418168 ( 0.0000, 0.0000, 0.0000) 41 O 4.469458 7.715317 24.661387 ( 0.0000, 0.0000, 0.0000) 42 O 1.918592 7.715907 24.659544 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001258 0.021312 21.340543 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196401 1.553169 21.470097 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194194 -0.029393 24.855071 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003016 1.550277 24.692227 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001276 3.130050 21.403615 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196746 4.661038 21.466181 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195043 3.077477 24.884877 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001031 6.234660 21.445242 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196962 7.774177 21.469749 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194514 6.183364 24.838612 ( 0.0000, 0.0000, 0.0000) 68 O 3.194608 6.219223 26.547853 ( 0.0000, 0.0000, 0.0000) 69 O 3.195715 3.111785 26.584469 ( 0.0000, 0.0000, 0.0000) 70 O 3.191827 -0.095853 26.553521 ( 0.0000, 0.0000, 0.0000) 71 O 1.967268 1.522516 24.684796 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003250 8.075731 24.566437 ( 0.0000, 0.0000, 0.0000) 73 Ru -0.002681 4.600589 24.587321 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:32:10 -3.95 +inf -529.933301 3 1 iter: 2 19:33:18 -2.60 -2.65 -540.933427 3 1 iter: 3 19:34:30 -2.77 -1.56 -529.841261 3 1 iter: 4 19:35:38 -3.46 -3.08 -529.839986 2 1 iter: 5 19:36:50 -4.27 -3.25 -529.825211 2 1 iter: 6 19:37:57 -4.77 -3.78 -529.821606 3 1 iter: 7 19:39:04 -5.23 -3.78 -529.822185 2 1 iter: 8 19:40:11 -5.26 -3.65 -529.822388 2 1 iter: 9 19:41:22 -5.66 -4.23 -529.821870 2 1 iter: 10 19:42:30 -5.97 -4.33 -529.822289 2 1 iter: 11 19:43:37 -6.40 -4.32 -529.820999 2 1 iter: 12 19:44:45 -6.65 -4.28 -529.821455 2 1 iter: 13 19:45:55 -6.84 -4.48 -529.821474 2 1 iter: 14 19:47:03 -7.03 -4.52 -529.821632 2 1 iter: 15 19:48:09 -7.26 -4.52 -529.821334 2 1 iter: 16 19:49:17 -7.26 -4.55 -529.821935 2 1 iter: 17 19:50:27 -7.80 -4.68 -529.821792 2 1 Converged after 17 iterations. Dipole moment: (-55.390814, -39.495934, -0.309390) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +414.874993 Potential: -577.856074 External: +0.000000 XC: -389.574423 Entropy (-ST): -1.821869 Local: +23.644646 -------------------------- Free energy: -530.732727 Extrapolated: -529.821792 Dipole-layer corrected work functions: 5.683667, 6.622328 eV Fermi level: -6.15300 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.23474 0.46246 0 339 -6.14871 0.32620 0 340 -6.12443 0.28605 0 341 -6.09752 0.24317 1 338 -6.18972 0.39387 1 339 -6.18201 0.38135 1 340 -6.16799 0.35827 1 341 -6.14178 0.31466 No gap Forces in eV/Ang: 0 O -0.00007 0.00715 -0.36005 1 O 0.00026 0.00621 0.51014 2 O -0.45577 -0.00117 -0.65869 3 O 0.45577 -0.00108 -0.65856 4 O -0.00037 0.00697 0.00570 5 O 0.00111 0.03481 -0.34073 6 O -0.03925 -0.00393 -0.00925 7 O 0.03902 -0.00411 -0.01062 8 O -0.00165 -0.00645 -0.00726 9 O -0.00182 -0.00534 0.01023 10 O -0.00505 0.00053 0.01318 11 O 0.00402 0.00343 0.01739 12 O -0.00504 -0.01531 0.00477 13 O -0.00300 -0.00992 0.01679 14 O 0.00011 0.00585 -0.30837 15 O 0.00020 0.01220 0.54554 16 O -0.45810 -0.00228 -0.65369 17 O 0.45815 -0.00238 -0.65354 18 O 0.00015 0.00300 0.00215 19 O -0.00121 -0.00312 0.29411 20 O -0.03175 0.00311 -0.01604 21 O 0.03148 0.00366 -0.01739 22 O -0.00151 -0.00740 0.00752 23 O -0.00162 0.00696 0.01099 24 O -0.00140 0.00371 0.00172 25 O -0.00009 0.00399 0.00015 26 O 0.00212 -0.00880 -0.00145 27 O 0.00694 0.00056 0.01931 28 O 0.00042 0.01138 0.02840 29 O -0.00003 -0.02105 -0.33732 30 O 0.00007 -0.00679 0.50534 31 O -0.45305 0.00406 -0.65936 32 O 0.45309 0.00406 -0.65928 33 O -0.00098 -0.00062 0.00164 34 O 0.00036 -0.04521 0.43489 35 O -0.04298 0.00250 -0.02393 36 O 0.04272 0.00209 -0.02539 37 O -0.00147 -0.02481 0.00230 38 O -0.00024 -0.00530 0.00482 39 O -0.00051 0.00152 0.00108 40 O -0.00171 0.00214 0.00066 41 O 0.00161 -0.01806 -0.00125 42 O 0.00749 -0.01062 0.00557 43 O -0.00006 -0.00430 1.40446 44 O -0.00007 -0.00097 1.41557 45 O -0.00004 0.00313 1.40433 46 Ru 0.00007 -0.00371 1.63732 47 Ru -0.00012 -0.01105 -2.37554 48 Ru -0.00099 0.00441 0.42852 49 Ru 0.00024 0.04791 -0.46786 50 Ru -0.00115 -0.00516 0.00210 51 Ru 0.00031 0.00454 0.00747 52 Ru 0.00268 -0.00539 0.01305 53 Ru -0.00249 -0.02023 0.00939 54 Ru 0.00007 -0.00079 1.61732 55 Ru -0.00008 0.00783 -2.36693 56 Ru -0.00088 -0.02712 0.42649 57 Ru 0.00022 0.14070 -0.28331 58 Ru 0.00060 -0.02153 -0.00867 59 Ru -0.00055 0.00133 0.00043 60 Ru 0.00022 -0.00550 -0.00036 61 Ru 0.00003 0.00638 1.63178 62 Ru -0.00017 0.00005 -2.36333 63 Ru -0.00036 0.00567 0.45109 64 Ru -0.00006 -0.15587 -0.33902 65 Ru 0.00013 -0.00568 0.00375 66 Ru 0.00007 -0.00236 0.00886 67 Ru 0.00567 0.01845 0.01467 68 O 0.00924 0.01766 0.02149 69 O 0.00561 -0.00344 0.01023 70 O 0.02117 -0.04018 -0.00400 71 O 0.00205 -0.01157 0.01104 72 Ti 0.00415 -0.02092 0.02315 73 Ru 0.00075 -0.00557 -0.01799 Writing to Ti-A1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.127 4.126 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 475.082 475.082 1.0% | Hamiltonian: 18.504 0.006 0.0% | Atomic: 2.566 0.030 0.0% | XC Correction: 2.535 2.535 0.0% | Calculate atomic Hamiltonians: 0.310 0.310 0.0% | Communicate: 7.194 7.194 0.0% | Hartree integrate/restrict: 0.127 0.127 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.945 1.990 0.0% | Communicate bwd 0: 0.538 0.538 0.0% | Communicate bwd 1: 0.583 0.583 0.0% | Communicate fwd 0: 0.515 0.515 0.0% | Communicate fwd 1: 0.606 0.606 0.0% | fft: 0.336 0.336 0.0% | fft2: 0.376 0.376 0.0% | XC 3D grid: 3.331 3.331 0.0% | vbar: 0.024 0.024 0.0% | LCAO initialization: 55.912 5.118 0.0% | LCAO eigensolver: 28.194 0.026 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 11.063 11.063 0.0% | Orbital Layouts: 17.030 17.030 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.072 0.072 0.0% | LCAO to grid: 18.471 18.471 0.0% | Set positions (LCAO WFS): 4.128 3.380 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: 0.406 0.406 0.0% | mktci: 0.336 0.336 0.0% | Redistribute: 0.045 0.045 0.0% | SCF-cycle: 46542.100 1.924 0.0% | Davidson: 45795.703 7485.500 15.3% |-----| Apply hamiltonian: 956.166 956.166 2.0% || Subspace diag: 7000.939 0.468 0.0% | calc_h_matrix: 2610.067 1800.575 3.7% || Apply hamiltonian: 809.492 809.492 1.7% || diagonalize: 369.198 369.198 0.8% | rotate_psi: 4021.207 4021.207 8.2% |--| calc. matrices: 18604.040 13045.257 26.7% |----------| Apply hamiltonian: 5558.783 5558.783 11.4% |----| diagonalize: 3733.769 3733.769 7.6% |--| rotate_psi: 8015.288 8015.288 16.4% |------| Density: 99.079 0.026 0.0% | Atomic density matrices: 11.082 11.082 0.0% | Mix: 3.621 3.621 0.0% | Multipole moments: 0.785 0.785 0.0% | Pseudo density: 83.566 83.545 0.2% | Symmetrize density: 0.020 0.020 0.0% | Hamiltonian: 435.307 0.130 0.0% | Atomic: 60.654 0.733 0.0% | XC Correction: 59.920 59.920 0.1% | Calculate atomic Hamiltonians: 7.284 7.284 0.0% | Communicate: 172.257 172.257 0.4% | Hartree integrate/restrict: 2.930 2.930 0.0% | Poisson: 114.270 46.235 0.1% | Communicate bwd 0: 12.401 12.401 0.0% | Communicate bwd 1: 13.566 13.566 0.0% | Communicate fwd 0: 11.575 11.575 0.0% | Communicate fwd 1: 14.097 14.097 0.0% | fft: 7.711 7.711 0.0% | fft2: 8.683 8.683 0.0% | XC 3D grid: 77.236 77.236 0.2% | vbar: 0.547 0.547 0.0% | Orthonormalize: 210.087 0.033 0.0% | calc_s_matrix: 35.530 35.530 0.1% | inverse-cholesky: 91.943 91.943 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 82.575 82.575 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1798.937 1798.937 3.7% || ------------------------------------------------------------------- Total: 48894.709 100.0% Memory usage: 503.31 MiB Date: Tue Aug 22 19:50:42 2023