___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node431.cluster Date: Tue Aug 22 13:43:37 2023 Arch: x86_64 Pid: 30783 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization Reference energy: -2760149.637727 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.92 MiB Calculator: 225.73 MiB Density: 6.13 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 218.31 MiB Arrays psit_nG: 143.44 MiB Eigensolver: 73.81 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 408 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 408 bands from LCAO basis set O Ti O O O Ru Ti O O O O RuO Ti 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 Ti -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 68 O 3.184543 6.194846 26.502006 ( 0.0000, 0.0000, 0.0000) 69 O 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 70 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 71 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002060 4.718394 24.866552 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:45:37 +0.46 +inf -720.658691 3 1 iter: 2 13:46:37 +1.73 -1.01 -1826.426885 36 1 iter: 3 13:47:37 +0.25 -0.66 -592.134136 38 1 iter: 4 13:48:37 +1.02 -1.11 -602.385046 30 1 iter: 5 13:49:37 +0.90 -1.15 -602.266324 3 1 iter: 6 13:50:38 +0.68 -1.18 -621.540370 35 1 iter: 7 13:51:38 -0.17 -1.17 -555.341282 37 1 iter: 8 13:52:38 -0.79 -1.32 -602.418742 4 1 iter: 9 13:53:38 -0.55 -1.22 -557.378463 3 1 iter: 10 13:54:38 -0.99 -1.33 -541.165273 4 1 iter: 11 13:55:38 -1.03 -1.42 -538.540985 3 1 iter: 12 13:56:38 -1.26 -1.45 -536.803433 36 1 iter: 13 13:57:38 -1.46 -1.51 -537.311154 3 1 iter: 14 13:58:38 -1.53 -1.53 -546.222744 3 1 iter: 15 13:59:38 -1.53 -1.41 -537.791110 4 1 iter: 16 14:00:38 -1.41 -1.57 -541.130302 3 1 iter: 17 14:01:38 -1.62 -1.62 -535.192484 35 1 iter: 18 14:02:38 -1.92 -1.78 -536.063237 3 1 iter: 19 14:03:38 -2.24 -1.78 -534.677662 3 1 iter: 20 14:04:38 -2.61 -1.90 -534.206277 2 1 iter: 21 14:05:38 -2.30 -2.03 -534.260829 4 1 iter: 22 14:06:38 -2.28 -2.04 -533.689350 3 1 iter: 23 14:07:39 -2.64 -2.41 -533.678082 3 1 iter: 24 14:08:39 -3.07 -2.46 -533.672154 3 1 iter: 25 14:09:39 -3.28 -2.40 -533.630008 3 1 iter: 26 14:10:39 -3.37 -2.60 -533.639929 3 1 iter: 27 14:11:40 -3.52 -2.69 -533.622437 3 1 iter: 28 14:12:40 -3.61 -2.80 -533.582412 3 1 iter: 29 14:13:40 -3.83 -2.78 -533.637311 3 1 iter: 30 14:14:40 -4.18 -2.78 -533.581088 2 1 iter: 31 14:15:40 -4.44 -2.94 -533.576209 2 1 iter: 32 14:16:41 -4.55 -3.25 -533.590734 2 1 iter: 33 14:17:41 -4.85 -3.27 -533.596044 2 1 iter: 34 14:18:41 -5.31 -3.24 -533.589340 3 1 iter: 35 14:19:41 -5.03 -3.34 -533.582165 2 1 iter: 36 14:20:41 -5.37 -3.60 -533.587178 2 1 iter: 37 14:21:41 -5.44 -3.69 -533.583605 2 1 iter: 38 14:22:41 -5.91 -3.81 -533.584704 2 1 iter: 39 14:23:42 -6.07 -3.85 -533.585334 2 1 iter: 40 14:24:42 -6.42 -3.97 -533.585230 2 1 iter: 41 14:25:42 -6.67 -4.04 -533.583487 2 1 iter: 42 14:26:42 -6.81 -3.98 -533.585502 2 1 iter: 43 14:27:43 -6.62 -4.11 -533.584871 2 1 iter: 44 14:28:43 -6.74 -4.22 -533.583268 2 1 iter: 45 14:29:43 -6.80 -3.98 -533.584247 2 1 iter: 46 14:30:43 -7.03 -4.38 -533.585516 2 1 iter: 47 14:31:43 -7.38 -4.32 -533.585112 2 1 iter: 48 14:32:43 -7.23 -4.41 -533.584914 2 1 iter: 49 14:33:43 -7.70 -4.72 -533.585114 2 1 Converged after 49 iterations. Dipole moment: (-54.812973, -54.392459, -0.209337) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +421.255965 Potential: -585.079257 External: +0.000000 XC: -393.638970 Entropy (-ST): -1.802630 Local: +24.778463 -------------------------- Free energy: -534.486429 Extrapolated: -533.585114 Dipole-layer corrected work functions: 5.689186, 6.324298 eV Fermi level: -6.00674 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.14468 0.53260 0 335 -6.08165 0.45265 0 336 -6.03359 0.37782 0 337 -5.92113 0.19877 1 334 -6.06145 0.42230 1 335 -6.01921 0.35409 1 336 -5.98788 0.30198 1 337 -5.97494 0.28078 No gap Forces in eV/Ang: 0 O 0.00032 -0.03936 -0.35860 1 O 0.00017 0.00111 0.47828 2 O -0.45611 0.00003 -0.66028 3 O 0.45594 -0.00000 -0.66037 4 O 0.00085 -0.00972 0.02278 5 O 0.00510 0.01520 0.18594 6 O -0.04098 -0.00157 -0.03504 7 O 0.04190 -0.00067 -0.03155 8 O -0.01506 -0.82556 0.48075 9 O -0.00400 -0.08223 0.17114 10 O 0.01877 0.00094 0.10340 11 O -0.02204 -0.00032 0.10276 12 O -0.00240 -1.63463 -0.13948 13 O -0.48091 0.00578 -0.11464 14 O 0.00033 0.03821 -0.35854 15 O -0.00061 -0.00006 0.47759 16 O -0.45914 -0.00206 -0.65769 17 O 0.45905 -0.00191 -0.65772 18 O -0.00386 0.01218 0.03183 19 O 0.00493 -0.02155 0.18613 20 O -0.04149 0.00715 -0.03958 21 O 0.04161 0.00591 -0.03839 22 O -0.01047 0.80647 0.50498 23 O -0.00423 0.08544 0.17025 24 O -0.13844 -0.08138 0.07754 25 O 0.13866 -0.08341 0.07293 26 O -0.00211 1.63091 -0.13903 27 O 0.76629 0.25479 0.28001 28 O -0.75645 0.24510 0.27871 29 O 0.00025 -0.00003 -0.35909 30 O 0.00047 -0.00033 0.47346 31 O -0.45927 0.00202 -0.65787 32 O 0.45922 0.00187 -0.65785 33 O -0.00041 0.00255 -0.01827 34 O 0.00480 -0.00139 0.51060 35 O -0.04078 -0.00931 -0.04066 36 O 0.04051 -0.00891 -0.04075 37 O 0.00030 0.02590 2.17266 38 O -0.00052 -0.01067 0.10742 39 O -0.14394 0.08149 0.07738 40 O 0.13893 0.08284 0.07384 41 O 0.77772 -0.24052 0.26093 42 O -0.76995 -0.23910 0.26794 43 O -0.00004 -0.00346 1.41197 44 O 0.00007 0.00414 1.41070 45 O -0.00005 0.00063 1.41234 46 Ru 0.00023 -0.00352 1.61611 47 Ru 0.00044 0.00065 -2.36737 48 Ru -0.00059 -0.01139 0.36929 49 Ru -0.00438 0.00087 -0.33808 50 Ru 0.00121 -0.41020 -0.46136 51 Ru 0.00312 -0.00022 -0.01751 52 Ru -0.00652 0.92943 -0.18505 53 Ti 0.01976 0.00571 1.01151 54 Ru 0.00022 0.00340 1.61580 55 Ru 0.00011 -0.00566 -2.36291 56 Ru 0.00258 0.00091 0.37208 57 Ru -0.00211 0.01669 -0.20989 58 Ru 0.00249 0.41419 -0.46048 59 Ru -0.00249 0.01081 -0.09640 60 Ru -0.01056 -0.91787 -0.16835 61 Ru 0.00018 0.00001 1.62217 62 Ru 0.00000 0.00485 -2.36484 63 Ru -0.00161 0.00025 0.46013 64 Ru -0.00174 -0.01630 -0.21072 65 Ru -0.00126 -0.00390 -0.82810 66 Ru -0.00387 -0.00656 -0.10727 67 Ru -0.00317 0.01805 -1.22274 68 O -0.01828 -0.00307 0.95453 69 O 0.00598 0.15094 0.12121 70 O -0.00450 -0.14823 0.11385 71 O 0.47905 0.00354 -0.10455 72 Ti 0.00395 3.58641 -1.75781 73 Ti -0.00441 -3.61904 -1.75827 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197624 -0.008652 20.172150 ( 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 -0.007273 0.069378 23.314013 ( 0.0000, 0.0000, 0.0000) 9 O 3.200413 0.008138 22.715563 ( 0.0000, 0.0000, 0.0000) 10 O 1.253021 1.553239 21.376873 ( 0.0000, 0.0000, 0.0000) 11 O 5.142558 1.553087 21.373760 ( 0.0000, 0.0000, 0.0000) 12 O -0.001088 0.002817 25.792870 ( 0.0000, 0.0000, 0.0000) 13 O 4.412524 1.551502 24.662240 ( 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 3.198828 3.113746 20.172660 ( 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 -0.007934 3.034357 23.314331 ( 0.0000, 0.0000, 0.0000) 23 O 3.200828 3.094151 22.712062 ( 0.0000, 0.0000, 0.0000) 24 O 1.239535 4.671052 21.426974 ( 0.0000, 0.0000, 0.0000) 25 O 5.156427 4.672163 21.425397 ( 0.0000, 0.0000, 0.0000) 26 O 0.000140 3.098524 25.793769 ( 0.0000, 0.0000, 0.0000) 27 O 4.427550 4.649912 24.606484 ( 0.0000, 0.0000, 0.0000) 28 O 1.959980 4.650078 24.600726 ( 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 6.216283 20.183053 ( 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 -0.002926 6.216359 23.440126 ( 0.0000, 0.0000, 0.0000) 38 O 3.198085 6.215362 22.724472 ( 0.0000, 0.0000, 0.0000) 39 O 1.240120 7.761162 21.427291 ( 0.0000, 0.0000, 0.0000) 40 O 5.156155 7.760431 21.425759 ( 0.0000, 0.0000, 0.0000) 41 O 4.424986 7.776887 24.612653 ( 0.0000, 0.0000, 0.0000) 42 O 1.961907 7.777750 24.607599 ( 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 0.000029 0.000494 21.412063 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198401 1.551378 21.445131 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193690 0.002870 24.858289 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.004285 1.550362 24.646084 ( 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 -0.000172 3.105848 21.412015 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198595 4.658013 21.454931 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193877 3.099134 24.852729 ( 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 0.000540 6.216427 21.442813 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198687 7.774291 21.456527 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193378 6.213980 24.794546 ( 0.0000, 0.0000, 0.0000) 68 O 3.184361 6.194815 26.511495 ( 0.0000, 0.0000, 0.0000) 69 O 3.192551 3.119572 26.548051 ( 0.0000, 0.0000, 0.0000) 70 O 3.194056 -0.008793 26.553596 ( 0.0000, 0.0000, 0.0000) 71 O 1.975510 1.549095 24.643376 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002903 7.741293 24.849463 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002104 4.682415 24.849072 ( 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 14:35:58 -1.74 +inf -534.337950 3 1 iter: 2 14:36:59 -2.51 -2.51 -535.317953 4 1 iter: 3 14:37:59 -2.73 -2.07 -535.638794 4 1 iter: 4 14:39:00 -3.49 -1.92 -534.760441 3 1 iter: 5 14:40:00 -3.31 -2.08 -534.637405 3 1 iter: 6 14:41:00 -3.53 -2.11 -534.103882 3 1 iter: 7 14:42:01 -3.53 -2.93 -534.211311 3 1 iter: 8 14:43:01 -4.25 -2.61 -534.153946 3 1 iter: 9 14:44:01 -4.13 -2.80 -534.211408 3 1 iter: 10 14:45:02 -4.17 -2.62 -534.154746 3 1 iter: 11 14:46:02 -4.05 -2.89 -534.090828 3 1 iter: 12 14:47:02 -4.68 -2.80 -534.096897 3 1 iter: 13 14:48:03 -4.85 -3.20 -534.100927 2 1 iter: 14 14:49:03 -4.76 -3.43 -534.093404 2 1 iter: 15 14:50:03 -4.60 -3.33 -534.111210 2 1 iter: 16 14:51:03 -4.98 -3.25 -534.108117 3 1 iter: 17 14:52:04 -5.62 -3.53 -534.107495 3 1 iter: 18 14:53:04 -5.74 -3.41 -534.098917 2 1 iter: 19 14:54:04 -5.98 -3.74 -534.100309 2 1 iter: 20 14:55:05 -5.75 -3.85 -534.096382 2 1 iter: 21 14:56:05 -5.76 -3.96 -534.096268 2 1 iter: 22 14:57:05 -5.74 -3.85 -534.099621 2 1 iter: 23 14:58:05 -6.11 -4.09 -534.097122 2 1 iter: 24 14:59:06 -6.43 -4.08 -534.096785 2 1 iter: 25 15:00:06 -6.70 -4.39 -534.097405 2 1 iter: 26 15:01:06 -7.08 -4.55 -534.097611 2 1 iter: 27 15:02:06 -7.09 -4.48 -534.096790 2 1 iter: 28 15:03:06 -7.30 -4.36 -534.097709 2 1 iter: 29 15:04:06 -7.60 -4.64 -534.097336 2 1 Converged after 29 iterations. Dipole moment: (-54.826854, -52.782853, -0.204802) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +422.655382 Potential: -586.438230 External: +0.000000 XC: -394.193686 Entropy (-ST): -1.789328 Local: +24.773862 -------------------------- Free energy: -534.992000 Extrapolated: -534.097336 Dipole-layer corrected work functions: 5.687459, 6.308811 eV Fermi level: -5.99813 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.13799 0.53463 0 335 -6.07438 0.45460 0 336 -6.03011 0.38617 0 337 -5.91444 0.20145 1 334 -6.04133 0.40422 1 335 -6.01259 0.35738 1 336 -5.98239 0.30715 1 337 -5.96992 0.28661 No gap Forces in eV/Ang: 0 O 0.00030 -0.04014 -0.35627 1 O 0.00014 0.00081 0.48530 2 O -0.45517 0.00002 -0.65946 3 O 0.45502 -0.00001 -0.65954 4 O 0.00063 -0.01250 0.01824 5 O 0.00526 -0.00005 0.16955 6 O -0.04123 -0.00147 -0.03207 7 O 0.04206 -0.00061 -0.02869 8 O -0.01523 -0.74015 0.73840 9 O -0.00571 -0.09359 0.19193 10 O -0.02214 0.00075 0.11997 11 O 0.02026 0.00054 0.12015 12 O 0.00267 -1.16326 0.06328 13 O -0.20460 0.00717 -0.11314 14 O 0.00031 0.03917 -0.35624 15 O -0.00060 0.00021 0.48468 16 O -0.45823 -0.00166 -0.65669 17 O 0.45813 -0.00149 -0.65672 18 O -0.00374 0.01508 0.02734 19 O 0.00510 -0.00579 0.17016 20 O -0.04057 0.00690 -0.03668 21 O 0.04070 0.00563 -0.03557 22 O -0.01685 0.73521 0.74973 23 O -0.00377 0.09984 0.18988 24 O -0.09619 -0.05904 0.05411 25 O 0.09637 -0.06028 0.04872 26 O -0.00215 1.15671 0.08806 27 O 0.57631 0.18776 0.27357 28 O -0.53788 0.16487 0.28670 29 O 0.00026 -0.00012 -0.35268 30 O 0.00043 -0.00035 0.48119 31 O -0.45835 0.00162 -0.65688 32 O 0.45830 0.00147 -0.65686 33 O -0.00059 0.00228 -0.02079 34 O 0.00485 -0.00130 0.50063 35 O -0.03979 -0.00911 -0.03784 36 O 0.03955 -0.00865 -0.03797 37 O 0.00017 0.02261 1.83381 38 O -0.00078 -0.01043 0.12002 39 O -0.10186 0.05862 0.05369 40 O 0.09785 0.05921 0.04919 41 O 0.58875 -0.16741 0.26025 42 O -0.55491 -0.16289 0.27475 43 O -0.00005 -0.00276 1.41326 44 O 0.00005 0.00346 1.41190 45 O -0.00007 0.00063 1.41272 46 Ru 0.00022 -0.00290 1.61664 47 Ru 0.00045 0.00070 -2.36615 48 Ru -0.00054 -0.01163 0.36033 49 Ru -0.00416 0.00070 -0.34257 50 Ru -0.00009 -0.28153 -0.49949 51 Ru 0.00229 -0.00056 -0.00174 52 Ru -0.00175 0.45987 -0.13170 53 Ti 0.01786 0.00584 0.69281 54 Ru 0.00021 0.00280 1.61638 55 Ru 0.00016 -0.00504 -2.36094 56 Ru 0.00250 0.00107 0.36381 57 Ru -0.00201 -0.00834 -0.21425 58 Ru 0.00113 0.28310 -0.50046 59 Ru -0.00206 -0.00634 -0.06309 60 Ru -0.00793 -0.45119 -0.11757 61 Ru 0.00018 -0.00000 1.62101 62 Ru 0.00004 0.00417 -2.36291 63 Ru -0.00154 0.00043 0.44797 64 Ru -0.00165 0.00871 -0.21524 65 Ru -0.00209 -0.00277 -0.45885 66 Ru -0.00334 0.01049 -0.07250 67 Ru -0.00137 0.00941 -0.44112 68 O -0.02453 0.00790 0.14927 69 O 0.00389 0.16055 0.04809 70 O -0.00633 -0.15984 0.03823 71 O 0.21789 0.00799 -0.10313 72 Ti 0.00643 3.36657 -2.07060 73 Ti -0.00302 -3.38801 -2.06089 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ti 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 3.197630 -0.008776 20.172337 ( 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 -0.007426 0.061848 23.321240 ( 0.0000, 0.0000, 0.0000) 9 O 3.200357 0.007205 22.717480 ( 0.0000, 0.0000, 0.0000) 10 O 1.252831 1.553247 21.378068 ( 0.0000, 0.0000, 0.0000) 11 O 5.142727 1.553092 21.374957 ( 0.0000, 0.0000, 0.0000) 12 O -0.001065 -0.009299 25.793339 ( 0.0000, 0.0000, 0.0000) 13 O 4.410232 1.551573 24.661099 ( 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 3.198790 3.113896 20.172939 ( 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 -0.008099 3.041826 23.321683 ( 0.0000, 0.0000, 0.0000) 23 O 3.200790 3.095145 22.713959 ( 0.0000, 0.0000, 0.0000) 24 O 1.238530 4.670438 21.427539 ( 0.0000, 0.0000, 0.0000) 25 O 5.157433 4.671537 21.425909 ( 0.0000, 0.0000, 0.0000) 26 O 0.000119 3.110576 25.794467 ( 0.0000, 0.0000, 0.0000) 27 O 4.433516 4.651860 24.609247 ( 0.0000, 0.0000, 0.0000) 28 O 1.954377 4.651806 24.603608 ( 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 6.216306 20.182846 ( 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 -0.002924 6.216590 23.458890 ( 0.0000, 0.0000, 0.0000) 38 O 3.198078 6.215257 22.725671 ( 0.0000, 0.0000, 0.0000) 39 O 1.239058 7.761772 21.427852 ( 0.0000, 0.0000, 0.0000) 40 O 5.157175 7.761047 21.426275 ( 0.0000, 0.0000, 0.0000) 41 O 4.431077 7.775139 24.615277 ( 0.0000, 0.0000, 0.0000) 42 O 1.956136 7.776045 24.610363 ( 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 0.000029 -0.002450 21.407061 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198424 1.551372 21.445101 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193669 0.007895 24.856917 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.004103 1.550420 24.653332 ( 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 -0.000159 3.108810 21.407005 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198574 4.657964 21.454267 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193795 3.094198 24.851501 ( 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 0.000519 6.216398 21.437881 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198653 7.774382 21.455767 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193363 6.214082 24.789449 ( 0.0000, 0.0000, 0.0000) 68 O 3.184119 6.194886 26.513670 ( 0.0000, 0.0000, 0.0000) 69 O 3.192591 3.121182 26.548596 ( 0.0000, 0.0000, 0.0000) 70 O 3.193994 -0.010395 26.554045 ( 0.0000, 0.0000, 0.0000) 71 O 1.977923 1.549172 24.642336 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002840 7.775405 24.828855 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002135 4.648079 24.828554 ( 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 15:06:21 -1.85 +inf -535.073225 4 1 iter: 2 15:07:22 -2.08 -2.42 -546.429316 36 1 iter: 3 15:08:22 -2.29 -1.59 -536.506933 3 1 iter: 4 15:09:22 -2.93 -1.98 -534.660410 3 1 iter: 5 15:10:23 -3.56 -2.73 -534.554232 3 1 iter: 6 15:11:23 -3.97 -2.78 -534.555439 3 1 iter: 7 15:12:23 -4.13 -2.64 -534.616777 2 1 iter: 8 15:13:24 -3.90 -2.44 -534.596058 3 1 iter: 9 15:14:24 -3.93 -2.47 -534.569148 3 1 iter: 10 15:15:24 -4.02 -2.76 -534.576760 3 1 iter: 11 15:16:24 -4.40 -2.81 -534.549902 2 1 iter: 12 15:17:25 -4.38 -3.06 -534.579763 2 1 iter: 13 15:18:25 -4.31 -2.84 -534.532015 3 1 iter: 14 15:19:25 -4.49 -3.39 -534.531568 2 1 iter: 15 15:20:25 -4.77 -3.51 -534.533368 3 1 iter: 16 15:21:26 -4.93 -3.56 -534.537998 3 1 iter: 17 15:22:26 -4.99 -3.25 -534.530988 3 1 iter: 18 15:23:26 -5.28 -3.76 -534.529776 2 1 iter: 19 15:24:26 -5.62 -3.79 -534.534693 2 1 iter: 20 15:25:26 -5.95 -3.67 -534.530658 2 1 iter: 21 15:26:27 -6.37 -3.93 -534.530170 2 1 iter: 22 15:27:27 -6.39 -4.04 -534.529881 2 1 iter: 23 15:28:27 -6.27 -3.98 -534.531095 2 1 iter: 24 15:29:27 -6.09 -4.04 -534.528682 2 1 iter: 25 15:30:27 -6.54 -4.35 -534.529571 2 1 iter: 26 15:31:27 -6.72 -4.49 -534.529854 2 1 iter: 27 15:32:27 -6.79 -4.34 -534.528458 2 1 iter: 28 15:33:28 -7.03 -4.18 -534.528826 2 1 iter: 29 15:34:28 -7.06 -4.46 -534.529695 2 1 iter: 30 15:35:28 -7.47 -4.66 -534.529548 2 1 Converged after 30 iterations. Dipole moment: (-54.833782, -51.206984, -0.197331) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +424.735597 Potential: -588.249331 External: +0.000000 XC: -394.917620 Entropy (-ST): -1.775179 Local: +24.789396 -------------------------- Free energy: -535.417137 Extrapolated: -534.529548 Dipole-layer corrected work functions: 5.687477, 6.286162 eV Fermi level: -5.98682 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.12904 0.53712 0 335 -6.06344 0.45513 0 336 -6.02250 0.39218 0 337 -5.90527 0.20448 1 334 -6.01938 0.38713 1 335 -6.00317 0.36052 1 336 -5.97441 0.31268 1 337 -5.96137 0.29115 No gap Forces in eV/Ang: 0 O 0.00028 -0.03916 -0.35312 1 O 0.00012 0.00017 0.48819 2 O -0.45516 0.00002 -0.65834 3 O 0.45502 -0.00001 -0.65842 4 O 0.00049 -0.01134 0.01636 5 O 0.00544 -0.02054 0.14790 6 O -0.04220 -0.00137 -0.02911 7 O 0.04295 -0.00054 -0.02582 8 O -0.00604 -0.66039 0.90366 9 O -0.00784 -0.09808 0.19749 10 O -0.06464 0.00023 0.13105 11 O 0.06398 0.00090 0.13154 12 O 0.00312 -0.69420 0.31316 13 O -0.01988 0.00616 -0.10185 14 O 0.00030 0.03829 -0.35305 15 O -0.00061 0.00085 0.48756 16 O -0.45803 -0.00126 -0.65580 17 O 0.45792 -0.00111 -0.65585 18 O -0.00361 0.01402 0.02532 19 O 0.00532 0.01502 0.14866 20 O -0.03998 0.00672 -0.03475 21 O 0.04015 0.00542 -0.03373 22 O -0.00830 0.67335 0.91298 23 O -0.00351 0.10868 0.19333 24 O -0.05968 -0.04434 0.03570 25 O 0.05917 -0.04483 0.02974 26 O -0.00125 0.68939 0.32375 27 O 0.40261 0.15323 0.28707 28 O -0.37589 0.12626 0.30634 29 O 0.00026 -0.00025 -0.34564 30 O 0.00040 -0.00037 0.48482 31 O -0.45815 0.00124 -0.65598 32 O 0.45808 0.00110 -0.65599 33 O -0.00075 0.00205 -0.01790 34 O 0.00491 -0.00144 0.49918 35 O -0.03915 -0.00898 -0.03598 36 O 0.03894 -0.00847 -0.03615 37 O 0.00260 0.02468 1.58203 38 O -0.00095 -0.00949 0.11073 39 O -0.06525 0.04284 0.03518 40 O 0.06134 0.04303 0.03004 41 O 0.42958 -0.14665 0.28462 42 O -0.38676 -0.13856 0.30764 43 O -0.00007 -0.00219 1.41040 44 O 0.00002 0.00291 1.40902 45 O -0.00008 0.00063 1.40935 46 Ru 0.00020 -0.00222 1.61271 47 Ru 0.00049 0.00075 -2.37339 48 Ru -0.00050 -0.01154 0.35055 49 Ru -0.00393 0.00050 -0.34959 50 Ru -0.00104 -0.16765 -0.51174 51 Ru 0.00149 -0.00040 0.01555 52 Ru 0.00280 0.18495 -0.11203 53 Ti 0.01527 0.00753 0.46705 54 Ru 0.00019 0.00213 1.61248 55 Ru 0.00019 -0.00453 -2.36758 56 Ru 0.00242 0.00089 0.35470 57 Ru -0.00196 -0.02211 -0.22129 58 Ru 0.00003 0.16764 -0.51445 59 Ru -0.00192 -0.00389 -0.03257 60 Ru -0.00309 -0.17860 -0.09883 61 Ru 0.00018 -0.00001 1.61598 62 Ru 0.00006 0.00361 -2.36959 63 Ru -0.00150 0.00056 0.43668 64 Ru -0.00158 0.02271 -0.22229 65 Ru -0.00253 -0.00170 -0.22069 66 Ru -0.00316 0.00759 -0.04058 67 Ru 0.00328 0.00774 -0.19685 68 O -0.01991 0.00824 -0.10974 69 O 0.00277 0.16638 0.00902 70 O -0.00594 -0.16587 0.00063 71 O 0.04345 0.00974 -0.09234 72 Ti 0.00151 3.03357 -2.36012 73 Ti -0.00583 -3.02103 -2.37296 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ti 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 3.197636 -0.008885 20.172522 ( 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 -0.007485 0.054722 23.329899 ( 0.0000, 0.0000, 0.0000) 9 O 3.200280 0.006217 22.719474 ( 0.0000, 0.0000, 0.0000) 10 O 1.252273 1.553250 21.379385 ( 0.0000, 0.0000, 0.0000) 11 O 5.143275 1.553098 21.376277 ( 0.0000, 0.0000, 0.0000) 12 O -0.001048 -0.017866 25.796046 ( 0.0000, 0.0000, 0.0000) 13 O 4.409214 1.551633 24.660037 ( 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 3.198753 3.114032 20.173216 ( 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 -0.008162 3.049048 23.330478 ( 0.0000, 0.0000, 0.0000) 23 O 3.200752 3.096235 22.715913 ( 0.0000, 0.0000, 0.0000) 24 O 1.237787 4.669910 21.427979 ( 0.0000, 0.0000, 0.0000) 25 O 5.158171 4.671001 21.426289 ( 0.0000, 0.0000, 0.0000) 26 O 0.000106 3.119102 25.797203 ( 0.0000, 0.0000, 0.0000) 27 O 4.438254 4.653657 24.612263 ( 0.0000, 0.0000, 0.0000) 28 O 1.949823 4.653362 24.606782 ( 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 3.197346 6.216328 20.182668 ( 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 -0.002896 6.216858 23.476364 ( 0.0000, 0.0000, 0.0000) 38 O 3.198069 6.215158 22.726782 ( 0.0000, 0.0000, 0.0000) 39 O 1.238258 7.762286 21.428287 ( 0.0000, 0.0000, 0.0000) 40 O 5.157932 7.761565 21.426660 ( 0.0000, 0.0000, 0.0000) 41 O 4.436097 7.773387 24.618253 ( 0.0000, 0.0000, 0.0000) 42 O 1.951482 7.774368 24.613558 ( 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 0.000022 -0.004566 21.401844 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198442 1.551369 21.445219 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193684 0.011215 24.855587 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003939 1.550499 24.659131 ( 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 -0.000155 3.110933 21.401765 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198552 4.657978 21.453833 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193756 3.090952 24.850317 ( 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 0.000495 6.216377 21.434494 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198618 7.774406 21.455245 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193393 6.214189 24.785007 ( 0.0000, 0.0000, 0.0000) 68 O 3.183933 6.194937 26.514987 ( 0.0000, 0.0000, 0.0000) 69 O 3.192627 3.122888 26.548908 ( 0.0000, 0.0000, 0.0000) 70 O 3.193938 -0.012089 26.554278 ( 0.0000, 0.0000, 0.0000) 71 O 1.979143 1.549260 24.641372 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002834 7.807602 24.805150 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002201 4.615988 24.804675 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:37:42 -1.89 +inf -535.780297 4 1 iter: 2 15:38:43 -1.77 -2.27 -572.704892 37 1 iter: 3 15:39:43 -1.95 -1.37 -536.128716 4 1 iter: 4 15:40:43 -2.81 -2.10 -535.291829 4 1 iter: 5 15:41:44 -3.53 -2.54 -534.998630 3 1 iter: 6 15:42:44 -3.95 -2.70 -534.985029 3 1 iter: 7 15:43:44 -3.85 -2.88 -534.934442 3 1 iter: 8 15:44:45 -3.50 -2.88 -534.942799 3 1 iter: 9 15:45:45 -3.89 -3.07 -534.929469 2 1 iter: 10 15:46:45 -3.92 -2.78 -534.930822 3 1 iter: 11 15:47:46 -4.09 -3.29 -534.932862 2 1 iter: 12 15:48:46 -4.44 -3.39 -534.917853 3 1 iter: 13 15:49:46 -4.78 -3.31 -534.937754 3 1 iter: 14 15:50:46 -4.95 -3.37 -534.935121 3 1 iter: 15 15:51:46 -5.11 -3.35 -534.926110 2 1 iter: 16 15:52:47 -5.40 -3.52 -534.927192 2 1 iter: 17 15:53:47 -5.55 -3.85 -534.925677 2 1 iter: 18 15:54:47 -5.63 -3.88 -534.924125 2 1 iter: 19 15:55:47 -5.85 -3.98 -534.929032 2 1 iter: 20 15:56:47 -6.05 -3.90 -534.926790 2 1 iter: 21 15:57:47 -6.27 -3.97 -534.924184 2 1 iter: 22 15:58:47 -6.26 -3.92 -534.926360 2 1 iter: 23 15:59:48 -6.19 -4.11 -534.925680 2 1 iter: 24 16:00:48 -6.27 -4.43 -534.925616 2 1 iter: 25 16:01:48 -6.75 -4.50 -534.926002 2 1 iter: 26 16:02:48 -7.01 -4.41 -534.925736 2 1 iter: 27 16:03:49 -7.01 -4.50 -534.924005 2 1 iter: 28 16:04:49 -7.26 -4.20 -534.925573 2 1 iter: 29 16:05:49 -7.52 -4.81 -534.925432 2 1 Converged after 29 iterations. Dipole moment: (-54.839319, -49.828758, -0.200717) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.849426 Potential: -590.136681 External: +0.000000 XC: -395.563225 Entropy (-ST): -1.762915 Local: +24.806506 -------------------------- Free energy: -535.806889 Extrapolated: -534.925432 Dipole-layer corrected work functions: 5.687288, 6.296245 eV Fermi level: -5.99177 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.12762 0.53035 0 335 -6.06898 0.45598 0 336 -6.02944 0.39540 0 337 -5.91190 0.20688 1 334 -6.01744 0.37589 1 335 -6.00939 0.36263 1 336 -5.98222 0.31744 1 337 -5.96806 0.29401 No gap Forces in eV/Ang: 0 O 0.00026 -0.03623 -0.34768 1 O 0.00009 -0.00003 0.49193 2 O -0.45435 0.00001 -0.65804 3 O 0.45419 -0.00002 -0.65812 4 O 0.00039 -0.00908 0.01659 5 O 0.00563 -0.04279 0.13347 6 O -0.04384 -0.00127 -0.02644 7 O 0.04453 -0.00048 -0.02326 8 O 0.00122 -0.63614 0.94587 9 O -0.00906 -0.09933 0.19910 10 O -0.09549 -0.00001 0.13850 11 O 0.09568 0.00072 0.13962 12 O -0.00014 -0.33244 0.54417 13 O 0.07309 0.00506 -0.09515 14 O 0.00029 0.03535 -0.34754 15 O -0.00061 0.00104 0.49130 16 O -0.45675 -0.00105 -0.65600 17 O 0.45662 -0.00092 -0.65607 18 O -0.00353 0.01177 0.02562 19 O 0.00555 0.03728 0.13422 20 O -0.03956 0.00625 -0.03333 21 O 0.03976 0.00495 -0.03235 22 O 0.01206 0.62899 0.96051 23 O -0.00414 0.11697 0.19668 24 O -0.03132 -0.03764 0.02063 25 O 0.02993 -0.03735 0.01417 26 O -0.00071 0.30810 0.55064 27 O 0.24926 0.13770 0.30039 28 O -0.22949 0.11236 0.31340 29 O 0.00025 -0.00043 -0.33743 30 O 0.00039 -0.00039 0.48902 31 O -0.45685 0.00104 -0.65618 32 O 0.45677 0.00092 -0.65621 33 O -0.00089 0.00193 -0.01572 34 O 0.00496 -0.00194 0.51509 35 O -0.03869 -0.00857 -0.03463 36 O 0.03851 -0.00802 -0.03482 37 O -0.00604 0.01920 1.35858 38 O -0.00116 -0.00881 0.10912 39 O -0.03660 0.03518 0.01972 40 O 0.03236 0.03511 0.01429 41 O 0.26852 -0.14717 0.29899 42 O -0.22360 -0.13236 0.30698 43 O -0.00008 -0.00126 1.40852 44 O 0.00000 0.00198 1.40712 45 O -0.00008 0.00064 1.40726 46 Ru 0.00019 -0.00119 1.60873 47 Ru 0.00053 0.00077 -2.37665 48 Ru -0.00047 -0.01145 0.34361 49 Ru -0.00370 0.00029 -0.35650 50 Ru -0.00177 -0.06040 -0.46931 51 Ru 0.00045 -0.00019 0.03500 52 Ru 0.00609 -0.02001 -0.05987 53 Ti 0.01206 0.00984 0.38770 54 Ru 0.00018 0.00109 1.60852 55 Ru 0.00022 -0.00469 -2.36958 56 Ru 0.00234 0.00072 0.34839 57 Ru -0.00194 -0.02726 -0.23251 58 Ru -0.00083 0.05973 -0.47242 59 Ru -0.00193 -0.00384 -0.00649 60 Ru 0.00043 0.02494 -0.04773 61 Ru 0.00019 0.00001 1.61103 62 Ru 0.00009 0.00374 -2.37166 63 Ru -0.00148 0.00071 0.42820 64 Ru -0.00154 0.02839 -0.23343 65 Ru -0.00269 -0.00034 -0.02367 66 Ru -0.00320 0.00737 -0.01302 67 Ru 0.00596 0.00344 0.05313 68 O -0.01635 0.00921 -0.32947 69 O 0.00277 0.17092 -0.04422 70 O -0.00459 -0.17034 -0.05096 71 O -0.04936 0.01026 -0.08831 72 Ti 0.00277 2.71389 -2.67089 73 Ti -0.00613 -2.69069 -2.70440 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ti 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 3.197641 -0.008971 20.172720 ( 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 -0.007491 0.047494 23.338337 ( 0.0000, 0.0000, 0.0000) 9 O 3.200197 0.005234 22.721460 ( 0.0000, 0.0000, 0.0000) 10 O 1.251544 1.553252 21.380742 ( 0.0000, 0.0000, 0.0000) 11 O 5.143997 1.553101 21.377640 ( 0.0000, 0.0000, 0.0000) 12 O -0.001073 -0.024476 25.800310 ( 0.0000, 0.0000, 0.0000) 13 O 4.408354 1.551682 24.659007 ( 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 3.198715 3.114146 20.173509 ( 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 -0.008027 3.056105 23.339131 ( 0.0000, 0.0000, 0.0000) 23 O 3.200706 3.097380 22.717883 ( 0.0000, 0.0000, 0.0000) 24 O 1.237190 4.669384 21.428340 ( 0.0000, 0.0000, 0.0000) 25 O 5.158755 4.670473 21.426587 ( 0.0000, 0.0000, 0.0000) 26 O 0.000097 3.125469 25.801454 ( 0.0000, 0.0000, 0.0000) 27 O 4.442099 4.655476 24.615418 ( 0.0000, 0.0000, 0.0000) 28 O 1.946081 4.654983 24.609997 ( 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 3.197338 6.216350 20.182508 ( 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 -0.002962 6.217071 23.492696 ( 0.0000, 0.0000, 0.0000) 38 O 3.198058 6.215062 22.727890 ( 0.0000, 0.0000, 0.0000) 39 O 1.237606 7.762791 21.428640 ( 0.0000, 0.0000, 0.0000) 40 O 5.158534 7.762074 21.426962 ( 0.0000, 0.0000, 0.0000) 41 O 4.440113 7.771471 24.621345 ( 0.0000, 0.0000, 0.0000) 42 O 1.947803 7.772586 24.616686 ( 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 0.000011 -0.006024 21.397104 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198452 1.551368 21.445478 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193717 0.013700 24.854671 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003798 1.550598 24.665100 ( 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 -0.000155 3.112398 21.397005 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198530 4.658010 21.453550 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193738 3.088537 24.849542 ( 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 0.000472 6.216366 21.432076 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198582 7.774413 21.454883 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193438 6.214268 24.781522 ( 0.0000, 0.0000, 0.0000) 68 O 3.183780 6.194983 26.515701 ( 0.0000, 0.0000, 0.0000) 69 O 3.192667 3.124627 26.548860 ( 0.0000, 0.0000, 0.0000) 70 O 3.193897 -0.013812 26.554166 ( 0.0000, 0.0000, 0.0000) 71 O 1.980163 1.549344 24.640416 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002806 7.837812 24.779140 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002266 4.585902 24.778316 ( 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 16:08:04 -1.91 +inf -536.334240 4 1 iter: 2 16:09:04 -1.68 -2.20 -583.439838 37 1 iter: 3 16:10:05 -1.84 -1.31 -536.559480 36 1 iter: 4 16:11:05 -2.74 -2.11 -535.762693 3 1 iter: 5 16:12:05 -3.31 -2.45 -535.414505 3 1 iter: 6 16:13:05 -3.66 -2.67 -535.376212 3 1 iter: 7 16:14:06 -3.72 -2.87 -535.311199 3 1 iter: 8 16:15:06 -3.46 -2.81 -535.304856 3 1 iter: 9 16:16:06 -3.67 -3.21 -535.332694 3 1 iter: 10 16:17:06 -4.13 -2.84 -535.289438 2 1 iter: 11 16:18:06 -4.25 -3.07 -535.298036 3 1 iter: 12 16:19:06 -4.22 -3.30 -535.325704 3 1 iter: 13 16:20:06 -4.42 -3.05 -535.323143 3 1 iter: 14 16:21:06 -4.71 -2.99 -535.308026 2 1 iter: 15 16:22:06 -4.92 -3.27 -535.299285 2 1 iter: 16 16:23:07 -5.06 -3.46 -535.290309 2 1 iter: 17 16:24:07 -5.71 -3.81 -535.293726 2 1 iter: 18 16:25:07 -5.59 -3.89 -535.290386 2 1 iter: 19 16:26:07 -6.10 -3.96 -535.289666 2 1 iter: 20 16:27:07 -6.33 -3.76 -535.291198 2 1 iter: 21 16:28:07 -6.21 -4.01 -535.294132 2 1 iter: 22 16:29:07 -6.29 -3.87 -535.289632 2 1 iter: 23 16:30:07 -6.37 -3.89 -535.291396 2 1 iter: 24 16:31:07 -6.36 -4.14 -535.293049 2 1 iter: 25 16:32:07 -6.80 -4.01 -535.292510 2 1 iter: 26 16:33:07 -7.09 -4.38 -535.291614 2 1 iter: 27 16:34:07 -7.37 -4.67 -535.291910 2 1 iter: 28 16:35:07 -7.43 -4.83 -535.291909 2 1 Converged after 28 iterations. Dipole moment: (-54.844464, -48.561320, -0.212745) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.862417 Potential: -591.985037 External: +0.000000 XC: -396.112014 Entropy (-ST): -1.752322 Local: +24.818887 -------------------------- Free energy: -536.168069 Extrapolated: -535.291909 Dipole-layer corrected work functions: 5.686427, 6.331876 eV Fermi level: -6.00915 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.14000 0.52483 0 335 -6.08727 0.45729 0 336 -6.04695 0.39559 0 337 -5.93095 0.20926 1 334 -6.03420 0.37487 1 335 -6.02574 0.36093 1 336 -6.00167 0.32087 1 337 -5.98602 0.29495 No gap Forces in eV/Ang: 0 O 0.00025 -0.03280 -0.34171 1 O 0.00007 -0.00083 0.49472 2 O -0.45337 0.00002 -0.65681 3 O 0.45322 -0.00001 -0.65687 4 O 0.00029 -0.00562 0.01767 5 O 0.00575 -0.06020 0.11171 6 O -0.04475 -0.00116 -0.02205 7 O 0.04540 -0.00040 -0.01898 8 O -0.00096 -0.59241 0.87523 9 O -0.00933 -0.09384 0.18517 10 O -0.11439 -0.00029 0.13760 11 O 0.11575 0.00035 0.14078 12 O -0.00049 0.04059 0.68724 13 O 0.14518 0.00396 -0.09806 14 O 0.00029 0.03194 -0.34158 15 O -0.00061 0.00186 0.49404 16 O -0.45522 -0.00047 -0.65517 17 O 0.45510 -0.00036 -0.65524 18 O -0.00341 0.00835 0.02651 19 O 0.00563 0.05479 0.11247 20 O -0.03858 0.00587 -0.02995 21 O 0.03880 0.00458 -0.02902 22 O 0.00413 0.56559 0.87219 23 O -0.00556 0.11950 0.18958 24 O -0.00785 -0.02944 0.00907 25 O 0.00556 -0.02852 0.00254 26 O -0.00025 -0.04942 0.70129 27 O 0.07285 0.11776 0.28001 28 O -0.06291 0.09919 0.28754 29 O 0.00023 -0.00062 -0.33018 30 O 0.00037 -0.00043 0.49188 31 O -0.45532 0.00046 -0.65535 32 O 0.45525 0.00036 -0.65539 33 O -0.00099 0.00171 -0.01218 34 O 0.00501 -0.00247 0.52805 35 O -0.03766 -0.00826 -0.03133 36 O 0.03751 -0.00768 -0.03153 37 O 0.01331 0.01009 1.03014 38 O -0.00121 -0.00828 0.09290 39 O -0.01219 0.02581 0.00757 40 O 0.00775 0.02565 0.00204 41 O 0.07897 -0.14266 0.28549 42 O -0.05281 -0.12563 0.28278 43 O -0.00008 -0.00133 1.40920 44 O -0.00001 0.00209 1.40775 45 O -0.00008 0.00060 1.40732 46 Ru 0.00018 -0.00109 1.60579 47 Ru 0.00055 0.00083 -2.37512 48 Ru -0.00044 -0.01221 0.34130 49 Ru -0.00348 0.00010 -0.36064 50 Ru -0.00226 0.02431 -0.41241 51 Ru -0.00059 0.00014 0.05624 52 Ru 0.00823 -0.20593 0.00218 53 Ti 0.00975 0.00852 0.43315 54 Ru 0.00017 0.00102 1.60562 55 Ru 0.00023 -0.00415 -2.36791 56 Ru 0.00226 0.00143 0.34672 57 Ru -0.00191 -0.02702 -0.24155 58 Ru -0.00123 -0.02591 -0.41602 59 Ru -0.00200 -0.00356 0.01651 60 Ru 0.00250 0.20885 0.01257 61 Ru 0.00020 -0.00000 1.60709 62 Ru 0.00010 0.00314 -2.37001 63 Ru -0.00147 0.00085 0.42377 64 Ru -0.00152 0.02866 -0.24236 65 Ru -0.00297 0.00085 0.15245 66 Ru -0.00324 0.00725 0.01142 67 Ru 0.00715 -0.00071 0.30655 68 O -0.01362 0.01055 -0.53061 69 O 0.00288 0.16880 -0.09285 70 O -0.00285 -0.16564 -0.09712 71 O -0.12262 0.01013 -0.09295 72 Ti -0.00062 2.28972 -2.78214 73 Ti -0.00879 -2.28522 -2.78478 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ti 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 3.197646 -0.009024 20.172954 ( 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 -0.007565 0.040015 23.345904 ( 0.0000, 0.0000, 0.0000) 9 O 3.200113 0.004267 22.723386 ( 0.0000, 0.0000, 0.0000) 10 O 1.250707 1.553252 21.382138 ( 0.0000, 0.0000, 0.0000) 11 O 5.144837 1.553099 21.379069 ( 0.0000, 0.0000, 0.0000) 12 O -0.001098 -0.028924 25.805502 ( 0.0000, 0.0000, 0.0000) 13 O 4.407585 1.551724 24.657817 ( 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 3.198675 3.114229 20.173843 ( 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 -0.008063 3.063166 23.346690 ( 0.0000, 0.0000, 0.0000) 23 O 3.200639 3.098595 22.719881 ( 0.0000, 0.0000, 0.0000) 24 O 1.236677 4.668864 21.428672 ( 0.0000, 0.0000, 0.0000) 25 O 5.159246 4.669955 21.426853 ( 0.0000, 0.0000, 0.0000) 26 O 0.000090 3.129925 25.806752 ( 0.0000, 0.0000, 0.0000) 27 O 4.444819 4.657327 24.618486 ( 0.0000, 0.0000, 0.0000) 28 O 1.943364 4.656719 24.613058 ( 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 3.197329 6.216372 20.182373 ( 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 -0.002752 6.217197 23.507318 ( 0.0000, 0.0000, 0.0000) 38 O 3.198047 6.214962 22.728880 ( 0.0000, 0.0000, 0.0000) 39 O 1.237045 7.763278 21.428957 ( 0.0000, 0.0000, 0.0000) 40 O 5.159040 7.762565 21.427224 ( 0.0000, 0.0000, 0.0000) 41 O 4.442842 7.769382 24.624413 ( 0.0000, 0.0000, 0.0000) 42 O 1.945146 7.770640 24.619680 ( 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 -0.000002 -0.007099 21.392659 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198455 1.551371 21.445936 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193759 0.015361 24.854265 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003661 1.550677 24.672989 ( 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 -0.000155 3.113474 21.392536 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198504 4.658056 21.453391 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193725 3.086935 24.849272 ( 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 0.000444 6.216363 21.430515 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198542 7.774412 21.454652 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193484 6.214321 24.779355 ( 0.0000, 0.0000, 0.0000) 68 O 3.183636 6.195040 26.515516 ( 0.0000, 0.0000, 0.0000) 69 O 3.192716 3.126443 26.548451 ( 0.0000, 0.0000, 0.0000) 70 O 3.193872 -0.015575 26.553717 ( 0.0000, 0.0000, 0.0000) 71 O 1.981062 1.549425 24.639293 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002819 7.866480 24.751335 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002367 4.557021 24.750641 ( 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 16:37:18 -1.91 +inf -536.109863 4 1 iter: 2 16:38:18 -2.11 -2.45 -550.076487 35 1 iter: 3 16:39:19 -2.25 -1.58 -537.357752 3 1 iter: 4 16:40:19 -3.00 -2.01 -535.807765 4 1 iter: 5 16:41:19 -3.65 -2.64 -535.645830 3 1 iter: 6 16:42:20 -3.98 -3.06 -535.630843 3 1 iter: 7 16:43:20 -4.39 -2.74 -535.641514 2 1 iter: 8 16:44:21 -4.79 -2.67 -535.638461 2 1 iter: 9 16:45:21 -4.50 -2.80 -535.605769 3 1 iter: 10 16:46:22 -4.36 -2.87 -535.626113 3 1 iter: 11 16:47:22 -4.50 -3.30 -535.621317 2 1 iter: 12 16:48:23 -4.32 -3.26 -535.666283 2 1 iter: 13 16:49:23 -4.78 -2.94 -535.629528 2 1 iter: 14 16:50:23 -4.78 -3.56 -535.624041 2 1 iter: 15 16:51:24 -5.06 -3.66 -535.624768 2 1 iter: 16 16:52:24 -5.45 -3.72 -535.632351 3 1 iter: 17 16:53:24 -5.37 -3.31 -535.622375 2 1 iter: 18 16:54:25 -5.59 -3.75 -535.626537 2 1 iter: 19 16:55:25 -6.03 -3.93 -535.624528 2 1 iter: 20 16:56:25 -6.39 -4.04 -535.623267 2 1 iter: 21 16:57:25 -6.58 -4.10 -535.624786 2 1 iter: 22 16:58:26 -6.59 -4.21 -535.623301 2 1 iter: 23 16:59:26 -6.55 -4.31 -535.623949 2 1 iter: 24 17:00:26 -6.80 -4.58 -535.623881 2 1 iter: 25 17:01:26 -7.30 -4.60 -535.624176 2 1 iter: 26 17:02:26 -7.55 -4.46 -535.623631 2 1 Converged after 26 iterations. Dipole moment: (-54.845195, -47.408395, -0.227155) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.642376 Potential: -593.636932 External: +0.000000 XC: -396.587123 Entropy (-ST): -1.744319 Local: +24.830207 -------------------------- Free energy: -536.495790 Extrapolated: -535.623631 Dipole-layer corrected work functions: 5.686586, 6.375754 eV Fermi level: -6.03117 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.15971 0.52225 0 335 -6.10919 0.45715 0 336 -6.06851 0.39486 0 337 -5.95409 0.21088 1 334 -6.05857 0.37871 1 335 -6.04559 0.35733 1 336 -6.02506 0.32315 1 337 -6.00850 0.29572 No gap Forces in eV/Ang: 0 O 0.00024 -0.02898 -0.33784 1 O 0.00005 -0.00116 0.49724 2 O -0.45414 0.00003 -0.65713 3 O 0.45399 -0.00000 -0.65719 4 O 0.00019 -0.00212 0.01996 5 O 0.00591 -0.07204 0.09436 6 O -0.04654 -0.00104 -0.02206 7 O 0.04716 -0.00032 -0.01909 8 O 0.01873 -0.54495 0.81604 9 O -0.00945 -0.08711 0.17223 10 O -0.12310 -0.00105 0.13553 11 O 0.12477 -0.00011 0.14049 12 O -0.00062 0.34277 0.77897 13 O 0.19951 0.00289 -0.10307 14 O 0.00028 0.02809 -0.33772 15 O -0.00061 0.00219 0.49653 16 O -0.45557 -0.00026 -0.65578 17 O 0.45542 -0.00015 -0.65586 18 O -0.00330 0.00493 0.02839 19 O 0.00580 0.06680 0.09524 20 O -0.03868 0.00530 -0.03053 21 O 0.03890 0.00401 -0.02965 22 O 0.01017 0.53419 0.81208 23 O -0.00736 0.11879 0.18140 24 O 0.01008 -0.02354 -0.00194 25 O -0.01306 -0.02200 -0.00848 26 O 0.00005 -0.34225 0.79297 27 O -0.06694 0.10865 0.26039 28 O 0.07860 0.09185 0.25921 29 O 0.00024 -0.00069 -0.32459 30 O 0.00037 -0.00046 0.49415 31 O -0.45566 0.00025 -0.65596 32 O 0.45557 0.00016 -0.65602 33 O -0.00110 0.00154 -0.00915 34 O 0.00498 -0.00290 0.54082 35 O -0.03774 -0.00776 -0.03201 36 O 0.03760 -0.00716 -0.03221 37 O -0.00083 0.00534 0.88183 38 O -0.00120 -0.00818 0.07841 39 O 0.00676 0.01888 -0.00396 40 O -0.01143 0.01827 -0.00950 41 O -0.06704 -0.14540 0.26438 42 O 0.08332 -0.12902 0.26604 43 O -0.00009 -0.00080 1.40607 44 O -0.00002 0.00158 1.40459 45 O -0.00008 0.00058 1.40405 46 Ru 0.00017 -0.00041 1.60580 47 Ru 0.00056 0.00086 -2.38178 48 Ru -0.00040 -0.01244 0.33554 49 Ru -0.00334 -0.00005 -0.36930 50 Ru -0.00269 0.08934 -0.36171 51 Ru -0.00126 0.00120 0.07323 52 Ru 0.00837 -0.35609 0.03262 53 Ti 0.00814 0.00322 0.53493 54 Ru 0.00017 0.00033 1.60565 55 Ru 0.00024 -0.00419 -2.37324 56 Ru 0.00219 0.00167 0.34164 57 Ru -0.00188 -0.02355 -0.25328 58 Ru -0.00177 -0.09195 -0.36661 59 Ru -0.00216 -0.00357 0.03658 60 Ru 0.00331 0.35708 0.04055 61 Ru 0.00020 0.00002 1.60582 62 Ru 0.00010 0.00314 -2.37540 63 Ru -0.00146 0.00098 0.41567 64 Ru -0.00150 0.02555 -0.25390 65 Ru -0.00279 0.00150 0.28669 66 Ru -0.00330 0.00704 0.03233 67 Ru 0.00603 -0.00444 0.49428 68 O -0.01236 0.01154 -0.66016 69 O 0.00236 0.17227 -0.11167 70 O -0.00097 -0.16370 -0.11256 71 O -0.17974 0.01035 -0.10015 72 Ti 0.00023 1.94551 -2.71365 73 Ti -0.00654 -1.95776 -2.71668 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ti 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 3.197651 -0.009043 20.173242 ( 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 -0.007387 0.032326 23.353115 ( 0.0000, 0.0000, 0.0000) 9 O 3.200024 0.003310 22.725310 ( 0.0000, 0.0000, 0.0000) 10 O 1.249806 1.553242 21.383603 ( 0.0000, 0.0000, 0.0000) 11 O 5.145740 1.553091 21.380589 ( 0.0000, 0.0000, 0.0000) 12 O -0.001122 -0.031291 25.811530 ( 0.0000, 0.0000, 0.0000) 13 O 4.406986 1.551760 24.656431 ( 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 3.198633 3.114281 20.174234 ( 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 -0.008050 3.070671 23.353900 ( 0.0000, 0.0000, 0.0000) 23 O 3.200544 3.099879 22.721939 ( 0.0000, 0.0000, 0.0000) 24 O 1.236237 4.668336 21.428947 ( 0.0000, 0.0000, 0.0000) 25 O 5.159656 4.669434 21.427058 ( 0.0000, 0.0000, 0.0000) 26 O 0.000084 3.132445 25.812897 ( 0.0000, 0.0000, 0.0000) 27 O 4.446568 4.659325 24.621548 ( 0.0000, 0.0000, 0.0000) 28 O 1.941670 4.658613 24.616000 ( 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 3.197317 6.216394 20.182257 ( 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 -0.002735 6.217290 23.522386 ( 0.0000, 0.0000, 0.0000) 38 O 3.198036 6.214852 22.729786 ( 0.0000, 0.0000, 0.0000) 39 O 1.236566 7.763760 21.429210 ( 0.0000, 0.0000, 0.0000) 40 O 5.159456 7.763047 21.427420 ( 0.0000, 0.0000, 0.0000) 41 O 4.444535 7.767020 24.627430 ( 0.0000, 0.0000, 0.0000) 42 O 1.943401 7.768405 24.622713 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000019 -0.007818 21.388388 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198453 1.551388 21.446587 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193793 0.016095 24.854032 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003522 1.550684 24.683405 ( 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 -0.000159 3.114186 21.388224 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198474 4.658109 21.453382 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193708 3.086246 24.849158 ( 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 0.000418 6.216363 21.429757 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198497 7.774405 21.454568 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193508 6.214345 24.778349 ( 0.0000, 0.0000, 0.0000) 68 O 3.183484 6.195108 26.514667 ( 0.0000, 0.0000, 0.0000) 69 O 3.192763 3.128457 26.547968 ( 0.0000, 0.0000, 0.0000) 70 O 3.193867 -0.017459 26.553230 ( 0.0000, 0.0000, 0.0000) 71 O 1.981751 1.549514 24.637955 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002816 7.894454 24.723088 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002439 4.528552 24.722544 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:04:37 -1.90 +inf -536.985490 4 1 iter: 2 17:05:37 -1.68 -2.19 -584.285433 36 1 iter: 3 17:06:37 -1.83 -1.32 -537.145448 34 1 iter: 4 17:07:38 -2.75 -2.13 -536.356254 3 1 iter: 5 17:08:37 -3.29 -2.47 -536.032149 4 1 iter: 6 17:09:38 -3.63 -2.73 -535.989094 3 1 iter: 7 17:10:38 -3.87 -2.84 -535.960628 3 1 iter: 8 17:11:38 -3.68 -2.71 -535.966045 3 1 iter: 9 17:12:38 -3.77 -3.08 -535.960965 3 1 iter: 10 17:13:38 -4.12 -2.84 -535.932031 3 1 iter: 11 17:14:38 -4.23 -3.24 -535.945444 3 1 iter: 12 17:15:38 -4.21 -3.17 -535.971776 3 1 iter: 13 17:16:38 -4.65 -2.97 -535.954923 3 1 iter: 14 17:17:38 -4.71 -3.06 -535.943889 2 1 iter: 15 17:18:38 -4.84 -3.34 -535.943810 3 1 iter: 16 17:19:38 -4.97 -3.18 -535.926235 2 1 iter: 17 17:20:38 -5.91 -3.60 -535.930716 2 1 iter: 18 17:21:38 -5.65 -3.96 -535.928853 2 1 iter: 19 17:22:38 -5.83 -3.93 -535.928454 2 1 iter: 20 17:23:38 -6.33 -4.00 -535.929977 2 1 iter: 21 17:24:38 -6.42 -4.19 -535.931819 2 1 iter: 22 17:25:38 -6.65 -3.94 -535.929116 2 1 iter: 23 17:26:38 -6.41 -4.01 -535.930921 2 1 iter: 24 17:27:38 -6.65 -4.44 -535.931510 2 1 iter: 25 17:28:38 -6.98 -4.17 -535.930457 2 1 iter: 26 17:29:38 -7.27 -4.61 -535.931114 2 1 iter: 27 17:30:37 -7.40 -4.55 -535.930864 2 1 Converged after 27 iterations. Dipole moment: (-54.851457, -46.348879, -0.242978) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.437806 Potential: -595.297468 External: +0.000000 XC: -397.044149 Entropy (-ST): -1.734447 Local: +24.840170 -------------------------- Free energy: -536.798088 Extrapolated: -535.930864 Dipole-layer corrected work functions: 5.685397, 6.422573 eV Fermi level: -6.05398 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.18093 0.52043 0 335 -6.13296 0.45853 0 336 -6.09002 0.39275 0 337 -5.97849 0.21317 1 334 -6.08504 0.38468 1 335 -6.06736 0.35560 1 336 -6.04884 0.32477 1 337 -6.03117 0.29547 No gap Forces in eV/Ang: 0 O 0.00024 -0.02538 -0.33364 1 O 0.00003 -0.00179 0.49918 2 O -0.45302 0.00004 -0.65542 3 O 0.45287 0.00001 -0.65547 4 O 0.00009 0.00135 0.02221 5 O 0.00584 -0.08022 0.07416 6 O -0.04704 -0.00092 -0.01825 7 O 0.04765 -0.00023 -0.01541 8 O 0.03430 -0.39368 0.66804 9 O -0.00944 -0.07676 0.15151 10 O -0.12543 -0.00145 0.13663 11 O 0.12631 -0.00058 0.14120 12 O -0.00354 0.58454 0.84017 13 O 0.24061 0.00147 -0.10926 14 O 0.00027 0.02446 -0.33350 15 O -0.00060 0.00283 0.49842 16 O -0.45407 0.00002 -0.65427 17 O 0.45393 0.00012 -0.65436 18 O -0.00310 0.00151 0.02996 19 O 0.00587 0.07503 0.07509 20 O -0.03788 0.00470 -0.02709 21 O 0.03811 0.00342 -0.02627 22 O 0.02948 0.39301 0.65766 23 O -0.00845 0.10946 0.16123 24 O 0.02663 -0.01552 -0.00648 25 O -0.03015 -0.01373 -0.01298 26 O 0.00051 -0.58530 0.86075 27 O -0.18536 0.09483 0.22894 28 O 0.19976 0.07796 0.22707 29 O 0.00023 -0.00074 -0.31899 30 O 0.00036 -0.00048 0.49566 31 O -0.45416 -0.00004 -0.65445 32 O 0.45407 -0.00011 -0.65452 33 O -0.00119 0.00130 -0.00515 34 O 0.00502 -0.00325 0.55338 35 O -0.03692 -0.00723 -0.02866 36 O 0.03679 -0.00662 -0.02889 37 O 0.00261 0.00074 0.64925 38 O -0.00116 -0.00766 0.05489 39 O 0.02434 0.01007 -0.00871 40 O -0.02915 0.00922 -0.01414 41 O -0.17925 -0.13828 0.23738 42 O 0.18767 -0.12489 0.25081 43 O -0.00009 -0.00075 1.41208 44 O -0.00002 0.00155 1.41058 45 O -0.00008 0.00056 1.40969 46 Ru 0.00016 -0.00012 1.60288 47 Ru 0.00056 0.00086 -2.37821 48 Ru -0.00037 -0.01280 0.33584 49 Ru -0.00314 -0.00026 -0.37391 50 Ru -0.00266 0.14036 -0.31619 51 Ru -0.00200 0.00229 0.09232 52 Ru 0.00796 -0.47638 0.07216 53 Ti 0.00741 -0.00577 0.65755 54 Ru 0.00016 0.00002 1.60274 55 Ru 0.00023 -0.00394 -2.36900 56 Ru 0.00211 0.00207 0.34259 57 Ru -0.00187 -0.01743 -0.25812 58 Ru -0.00213 -0.14362 -0.32163 59 Ru -0.00230 -0.00162 0.05677 60 Ru 0.00426 0.47613 0.07755 61 Ru 0.00020 0.00004 1.60170 62 Ru 0.00009 0.00288 -2.37120 63 Ru -0.00144 0.00110 0.41339 64 Ru -0.00144 0.01981 -0.25855 65 Ru -0.00304 0.00166 0.40283 66 Ru -0.00322 0.00486 0.05309 67 Ru 0.00550 -0.00856 0.64916 68 O -0.01177 0.01260 -0.74178 69 O 0.00077 0.16873 -0.13114 70 O 0.00076 -0.15666 -0.12921 71 O -0.22445 0.00995 -0.10934 72 Ti -0.00138 1.57448 -2.73819 73 Ti -0.00497 -1.54035 -2.73063 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ti 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 3.197655 -0.009029 20.173578 ( 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 -0.007023 0.025936 23.358793 ( 0.0000, 0.0000, 0.0000) 9 O 3.199934 0.002415 22.727115 ( 0.0000, 0.0000, 0.0000) 10 O 1.248932 1.553229 21.385171 ( 0.0000, 0.0000, 0.0000) 11 O 5.146602 1.553076 21.382205 ( 0.0000, 0.0000, 0.0000) 12 O -0.001182 -0.032381 25.817928 ( 0.0000, 0.0000, 0.0000) 13 O 4.406440 1.551784 24.654850 ( 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 3.198589 3.114303 20.174672 ( 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 -0.007811 3.077034 23.359506 ( 0.0000, 0.0000, 0.0000) 23 O 3.200431 3.101103 22.723880 ( 0.0000, 0.0000, 0.0000) 24 O 1.235862 4.667839 21.429249 ( 0.0000, 0.0000, 0.0000) 25 O 5.159996 4.668945 21.427287 ( 0.0000, 0.0000, 0.0000) 26 O 0.000081 3.133684 25.819517 ( 0.0000, 0.0000, 0.0000) 27 O 4.447633 4.661368 24.624419 ( 0.0000, 0.0000, 0.0000) 28 O 1.940734 4.660533 24.618756 ( 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 3.197305 6.216416 20.182173 ( 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 -0.002666 6.217353 23.536570 ( 0.0000, 0.0000, 0.0000) 38 O 3.198025 6.214738 22.730483 ( 0.0000, 0.0000, 0.0000) 39 O 1.236159 7.764202 21.429488 ( 0.0000, 0.0000, 0.0000) 40 O 5.159794 7.763487 21.427639 ( 0.0000, 0.0000, 0.0000) 41 O 4.445653 7.764568 24.630295 ( 0.0000, 0.0000, 0.0000) 42 O 1.942146 7.766031 24.625787 ( 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 -0.000034 -0.008359 21.384227 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198445 1.551419 21.447450 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193811 0.016241 24.854091 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003370 1.550571 24.696370 ( 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 -0.000165 3.114715 21.384017 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198440 4.658191 21.453524 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193689 3.086141 24.849318 ( 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 0.000388 6.216360 21.429602 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198450 7.774371 21.454631 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193517 6.214333 24.778180 ( 0.0000, 0.0000, 0.0000) 68 O 3.183315 6.195190 26.513664 ( 0.0000, 0.0000, 0.0000) 69 O 3.192793 3.130554 26.547399 ( 0.0000, 0.0000, 0.0000) 70 O 3.193877 -0.019379 26.552683 ( 0.0000, 0.0000, 0.0000) 71 O 1.982340 1.549600 24.636396 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002830 7.921169 24.693317 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002491 4.501944 24.693087 ( 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 17:32:48 -1.92 +inf -536.476086 4 1 iter: 2 17:33:48 -2.43 -2.59 -540.101527 4 1 iter: 3 17:34:49 -2.55 -1.78 -538.082898 3 1 iter: 4 17:35:49 -3.13 -1.99 -536.431649 4 1 iter: 5 17:36:49 -3.65 -2.61 -536.289088 3 1 iter: 6 17:37:49 -3.87 -2.87 -536.213890 3 1 iter: 7 17:38:49 -4.33 -2.97 -536.211730 2 1 iter: 8 17:39:50 -4.71 -2.89 -536.221124 3 1 iter: 9 17:40:50 -4.32 -3.27 -536.231144 3 1 iter: 10 17:41:50 -4.69 -2.95 -536.222068 3 1 iter: 11 17:42:50 -4.68 -3.35 -536.207233 3 1 iter: 12 17:43:50 -4.51 -3.26 -536.240039 3 1 iter: 13 17:44:50 -4.84 -3.07 -536.222194 3 1 iter: 14 17:45:50 -5.07 -3.34 -536.209174 3 1 iter: 15 17:46:50 -5.42 -3.70 -536.217252 2 1 iter: 16 17:47:50 -5.72 -3.49 -536.213927 3 1 iter: 17 17:48:50 -5.76 -3.74 -536.213513 2 1 iter: 18 17:49:50 -5.92 -3.89 -536.211934 2 1 iter: 19 17:50:50 -6.12 -4.12 -536.214389 2 1 iter: 20 17:51:50 -6.32 -3.86 -536.212597 2 1 iter: 21 17:52:50 -6.44 -4.08 -536.212022 2 1 iter: 22 17:53:50 -6.57 -4.45 -536.212072 2 1 iter: 23 17:54:50 -7.02 -4.51 -536.211659 2 1 iter: 24 17:55:51 -7.18 -4.51 -536.211929 2 1 iter: 25 17:56:51 -7.27 -4.51 -536.212276 2 1 iter: 26 17:57:51 -7.75 -4.64 -536.211887 2 1 Converged after 26 iterations. Dipole moment: (-54.881715, -45.446949, -0.257956) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.288317 Potential: -596.992913 External: +0.000000 XC: -397.490503 Entropy (-ST): -1.727318 Local: +24.846871 -------------------------- Free energy: -537.075545 Extrapolated: -536.211887 Dipole-layer corrected work functions: 5.685833, 6.468449 eV Fermi level: -6.07714 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.20406 0.52040 0 335 -6.15573 0.45797 0 336 -6.11241 0.39152 0 337 -6.00264 0.21461 1 334 -6.11170 0.39037 1 335 -6.08948 0.35387 1 336 -6.07267 0.32588 1 337 -6.05469 0.29607 No gap Forces in eV/Ang: 0 O 0.00023 -0.02238 -0.33061 1 O 0.00001 -0.00219 0.50161 2 O -0.45349 0.00005 -0.65550 3 O 0.45335 0.00002 -0.65555 4 O -0.00001 0.00486 0.02494 5 O 0.00570 -0.08679 0.05399 6 O -0.04809 -0.00080 -0.01798 7 O 0.04866 -0.00014 -0.01529 8 O 0.03815 -0.23646 0.50803 9 O -0.00936 -0.06746 0.13364 10 O -0.12293 -0.00166 0.13124 11 O 0.12361 -0.00140 0.13566 12 O -0.00454 0.74610 0.87168 13 O 0.27384 -0.00018 -0.11161 14 O 0.00025 0.02131 -0.33046 15 O -0.00059 0.00324 0.50082 16 O -0.45421 0.00012 -0.65450 17 O 0.45408 0.00020 -0.65460 18 O -0.00293 -0.00200 0.03197 19 O 0.00584 0.08142 0.05469 20 O -0.03778 0.00395 -0.02709 21 O 0.03800 0.00270 -0.02635 22 O 0.03768 0.21812 0.48801 23 O -0.00894 0.09718 0.14091 24 O 0.03993 -0.00813 -0.01156 25 O -0.04390 -0.00636 -0.01764 26 O 0.00067 -0.74517 0.88977 27 O -0.26470 0.08114 0.20532 28 O 0.28148 0.06300 0.20982 29 O 0.00021 -0.00074 -0.31513 30 O 0.00036 -0.00050 0.49758 31 O -0.45430 -0.00014 -0.65469 32 O 0.45422 -0.00021 -0.65476 33 O -0.00132 0.00106 -0.00165 34 O 0.00503 -0.00365 0.56526 35 O -0.03683 -0.00656 -0.02877 36 O 0.03670 -0.00595 -0.02902 37 O 0.00065 -0.00561 0.47178 38 O -0.00124 -0.00668 0.03503 39 O 0.03839 0.00227 -0.01358 40 O -0.04322 0.00136 -0.01867 41 O -0.25654 -0.11909 0.21671 42 O 0.26134 -0.10746 0.23321 43 O -0.00009 -0.00049 1.40997 44 O -0.00003 0.00129 1.40845 45 O -0.00008 0.00053 1.40741 46 Ru 0.00015 0.00033 1.60188 47 Ru 0.00055 0.00088 -2.38483 48 Ru -0.00033 -0.01272 0.33292 49 Ru -0.00288 -0.00036 -0.38212 50 Ru -0.00247 0.18724 -0.28765 51 Ru -0.00281 0.00326 0.10635 52 Ru 0.00713 -0.57062 0.07982 53 Ti 0.00318 -0.01371 0.83118 54 Ru 0.00015 -0.00046 1.60174 55 Ru 0.00022 -0.00384 -2.37455 56 Ru 0.00203 0.00208 0.34024 57 Ru -0.00181 -0.01000 -0.26430 58 Ru -0.00219 -0.19064 -0.29059 59 Ru -0.00255 -0.00081 0.07216 60 Ru 0.00531 0.56912 0.08372 61 Ru 0.00020 0.00007 1.59968 62 Ru 0.00008 0.00275 -2.37681 63 Ru -0.00142 0.00118 0.40747 64 Ru -0.00135 0.01272 -0.26441 65 Ru -0.00304 0.00199 0.48129 66 Ru -0.00313 0.00352 0.06906 67 Ru 0.00525 -0.01183 0.75225 68 O -0.01123 0.01344 -0.78020 69 O -0.00090 0.16323 -0.13160 70 O 0.00181 -0.15061 -0.12876 71 O -0.26012 0.00858 -0.11447 72 Ti 0.00209 1.13811 -2.65173 73 Ti -0.00360 -1.10633 -2.63287 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ti 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 3.197659 -0.008979 20.173981 ( 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 -0.006616 0.020816 23.363119 ( 0.0000, 0.0000, 0.0000) 9 O 3.199836 0.001531 22.728916 ( 0.0000, 0.0000, 0.0000) 10 O 1.248063 1.553213 21.386823 ( 0.0000, 0.0000, 0.0000) 11 O 5.147453 1.553050 21.383903 ( 0.0000, 0.0000, 0.0000) 12 O -0.001252 -0.032658 25.824879 ( 0.0000, 0.0000, 0.0000) 13 O 4.406079 1.551793 24.653077 ( 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 3.198544 3.114293 20.175179 ( 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 -0.007480 3.081880 23.363634 ( 0.0000, 0.0000, 0.0000) 23 O 3.200306 3.102284 22.725779 ( 0.0000, 0.0000, 0.0000) 24 O 1.235546 4.667367 21.429552 ( 0.0000, 0.0000, 0.0000) 25 O 5.160270 4.668479 21.427516 ( 0.0000, 0.0000, 0.0000) 26 O 0.000079 3.134146 25.826676 ( 0.0000, 0.0000, 0.0000) 27 O 4.448313 4.663482 24.627319 ( 0.0000, 0.0000, 0.0000) 28 O 1.940255 4.662475 24.621650 ( 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 3.197290 6.216436 20.182114 ( 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 -0.002621 6.217357 23.550714 ( 0.0000, 0.0000, 0.0000) 38 O 3.198012 6.214623 22.731043 ( 0.0000, 0.0000, 0.0000) 39 O 1.235816 7.764612 21.429770 ( 0.0000, 0.0000, 0.0000) 40 O 5.160063 7.763896 21.427860 ( 0.0000, 0.0000, 0.0000) 41 O 4.446440 7.762145 24.633219 ( 0.0000, 0.0000, 0.0000) 42 O 1.941203 7.763665 24.628993 ( 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 -0.000046 -0.008611 21.379800 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198428 1.551464 21.448518 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193814 0.015692 24.854067 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003255 1.550349 24.712901 ( 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 -0.000170 3.114954 21.379578 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198399 4.658283 21.453804 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193675 3.086725 24.849393 ( 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 0.000355 6.216358 21.429928 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198399 7.774324 21.454828 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193522 6.214289 24.778737 ( 0.0000, 0.0000, 0.0000) 68 O 3.183123 6.195292 26.512483 ( 0.0000, 0.0000, 0.0000) 69 O 3.192805 3.132793 26.546904 ( 0.0000, 0.0000, 0.0000) 70 O 3.193895 -0.021428 26.552214 ( 0.0000, 0.0000, 0.0000) 71 O 1.982727 1.549677 24.634619 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002788 7.946096 24.662033 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002529 4.477055 24.662298 ( 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 18:00:02 -1.87 +inf -537.298272 4 1 iter: 2 18:01:02 -1.76 -2.23 -577.615482 36 1 iter: 3 18:02:02 -1.94 -1.38 -537.062461 37 1 iter: 4 18:03:02 -2.97 -2.29 -536.596240 3 1 iter: 5 18:04:02 -3.54 -2.68 -536.478943 3 1 iter: 6 18:05:02 -3.88 -2.79 -536.493864 3 1 iter: 7 18:06:02 -4.14 -2.84 -536.466637 3 1 iter: 8 18:07:02 -4.05 -2.94 -536.468559 3 1 iter: 9 18:08:02 -4.23 -3.29 -536.474057 2 1 iter: 10 18:09:02 -4.64 -3.24 -536.459554 3 1 iter: 11 18:10:02 -4.25 -2.88 -536.501937 3 1 iter: 12 18:11:02 -4.38 -2.95 -536.473081 2 1 iter: 13 18:12:02 -4.70 -3.40 -536.486759 3 1 iter: 14 18:13:02 -4.93 -3.10 -536.459894 3 1 iter: 15 18:14:02 -5.16 -3.55 -536.472919 3 1 iter: 16 18:15:02 -5.32 -3.40 -536.468877 2 1 iter: 17 18:16:02 -5.61 -3.67 -536.467538 2 1 iter: 18 18:17:02 -5.86 -3.72 -536.463405 2 1 iter: 19 18:18:02 -6.39 -4.06 -536.464028 2 1 iter: 20 18:19:07 -6.87 -4.13 -536.464202 2 1 iter: 21 18:20:07 -6.27 -4.24 -536.462603 2 1 iter: 22 18:21:07 -6.61 -4.14 -536.464509 2 1 iter: 23 18:22:07 -6.60 -4.33 -536.465343 2 1 iter: 24 18:23:07 -6.82 -4.16 -536.463389 2 1 iter: 25 18:24:07 -7.40 -4.50 -536.463919 2 1 Converged after 25 iterations. Dipole moment: (-54.917445, -44.662052, -0.273804) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.221845 Potential: -598.746963 External: +0.000000 XC: -397.929941 Entropy (-ST): -1.718875 Local: +24.850578 -------------------------- Free energy: -537.323357 Extrapolated: -536.463919 Dipole-layer corrected work functions: 5.685325, 6.516024 eV Fermi level: -6.10067 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.22791 0.52076 0 335 -6.17968 0.45856 0 336 -6.13471 0.38952 0 337 -6.02742 0.21643 1 334 -6.13914 0.39666 1 335 -6.11279 0.35350 1 336 -6.09670 0.32672 1 337 -6.07803 0.29575 No gap Forces in eV/Ang: 0 O 0.00022 -0.02022 -0.32700 1 O -0.00001 -0.00244 0.50518 2 O -0.45230 0.00005 -0.65511 3 O 0.45217 0.00002 -0.65514 4 O -0.00018 0.00838 0.02556 5 O 0.00551 -0.09219 0.02685 6 O -0.04851 -0.00070 -0.01598 7 O 0.04905 -0.00007 -0.01344 8 O 0.03093 -0.04381 0.28207 9 O -0.00893 -0.05719 0.11018 10 O -0.10864 -0.00204 0.10826 11 O 0.10957 -0.00201 0.11424 12 O -0.00412 0.85467 0.81598 13 O 0.29231 -0.00182 -0.11180 14 O 0.00024 0.01895 -0.32683 15 O -0.00057 0.00348 0.50441 16 O -0.45275 0.00002 -0.65428 17 O 0.45263 0.00010 -0.65438 18 O -0.00280 -0.00569 0.03183 19 O 0.00573 0.08665 0.02729 20 O -0.03742 0.00322 -0.02512 21 O 0.03763 0.00199 -0.02445 22 O 0.03816 0.00216 0.26342 23 O -0.00911 0.08071 0.11533 24 O 0.04780 -0.00169 -0.01350 25 O -0.05213 -0.00006 -0.01898 26 O 0.00046 -0.83988 0.82705 27 O -0.31816 0.06014 0.16841 28 O 0.33464 0.04210 0.18423 29 O 0.00019 -0.00067 -0.31042 30 O 0.00035 -0.00051 0.50044 31 O -0.45284 -0.00004 -0.65448 32 O 0.45277 -0.00010 -0.65455 33 O -0.00141 0.00080 0.00056 34 O 0.00502 -0.00396 0.57885 35 O -0.03649 -0.00587 -0.02687 36 O 0.03636 -0.00526 -0.02715 37 O 0.01418 -0.01073 0.35765 38 O -0.00141 -0.00524 0.01572 39 O 0.04702 -0.00441 -0.01539 40 O -0.05169 -0.00532 -0.02010 41 O -0.31645 -0.08301 0.18735 42 O 0.31402 -0.06970 0.19936 43 O -0.00009 -0.00017 1.40845 44 O -0.00003 0.00098 1.40692 45 O -0.00008 0.00052 1.40574 46 Ru 0.00014 0.00088 1.60022 47 Ru 0.00053 0.00087 -2.38423 48 Ru -0.00028 -0.01225 0.33444 49 Ru -0.00262 -0.00034 -0.38910 50 Ru -0.00217 0.22329 -0.26905 51 Ru -0.00366 0.00362 0.11613 52 Ru 0.00636 -0.63667 0.10722 53 Ti 0.00149 -0.01950 1.04631 54 Ru 0.00013 -0.00105 1.60005 55 Ru 0.00019 -0.00382 -2.37300 56 Ru 0.00194 0.00166 0.34228 57 Ru -0.00173 -0.00082 -0.26633 58 Ru -0.00202 -0.22713 -0.27046 59 Ru -0.00283 -0.00103 0.08331 60 Ru 0.00618 0.63427 0.10912 61 Ru 0.00019 0.00011 1.59715 62 Ru 0.00006 0.00274 -2.37532 63 Ru -0.00139 0.00127 0.40575 64 Ru -0.00126 0.00372 -0.26610 65 Ru -0.00313 0.00226 0.53329 66 Ru -0.00303 0.00338 0.08085 67 Ru 0.00570 -0.01299 0.83679 68 O -0.01062 0.01429 -0.79088 69 O -0.00119 0.14879 -0.14153 70 O 0.00174 -0.14207 -0.14180 71 O -0.27969 0.00602 -0.11578 72 Ti -0.00305 0.75054 -2.32958 73 Ti -0.00332 -0.68419 -2.31138 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ti 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 3.197661 -0.008883 20.174444 ( 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 -0.006296 0.017507 23.365438 ( 0.0000, 0.0000, 0.0000) 9 O 3.199727 0.000615 22.730737 ( 0.0000, 0.0000, 0.0000) 10 O 1.247241 1.553190 21.388410 ( 0.0000, 0.0000, 0.0000) 11 O 5.148259 1.553013 21.385568 ( 0.0000, 0.0000, 0.0000) 12 O -0.001318 -0.031761 25.832074 ( 0.0000, 0.0000, 0.0000) 13 O 4.406068 1.551784 24.651043 ( 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 3.198492 3.114241 20.175753 ( 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 -0.007123 3.084534 23.365769 ( 0.0000, 0.0000, 0.0000) 23 O 3.200163 3.103443 22.727670 ( 0.0000, 0.0000, 0.0000) 24 O 1.235283 4.666913 21.429877 ( 0.0000, 0.0000, 0.0000) 25 O 5.160481 4.668029 21.427762 ( 0.0000, 0.0000, 0.0000) 26 O 0.000071 3.133652 25.834001 ( 0.0000, 0.0000, 0.0000) 27 O 4.448555 4.665595 24.630225 ( 0.0000, 0.0000, 0.0000) 28 O 1.940258 4.664375 24.624745 ( 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 3.197271 6.216457 20.182065 ( 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 -0.002360 6.217307 23.565884 ( 0.0000, 0.0000, 0.0000) 38 O 3.197994 6.214512 22.731481 ( 0.0000, 0.0000, 0.0000) 39 O 1.235528 7.764993 21.430072 ( 0.0000, 0.0000, 0.0000) 40 O 5.160268 7.764274 21.428097 ( 0.0000, 0.0000, 0.0000) 41 O 4.446719 7.759930 24.636267 ( 0.0000, 0.0000, 0.0000) 42 O 1.940697 7.761552 24.632291 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000057 -0.008428 21.374720 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198398 1.551518 21.449857 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193811 0.014065 24.854381 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003141 1.550032 24.734538 ( 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 -0.000174 3.114750 21.374504 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198348 4.658370 21.454264 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193672 3.088381 24.849798 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000314 6.216359 21.431026 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198343 7.774284 21.455199 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193539 6.214228 24.780744 ( 0.0000, 0.0000, 0.0000) 68 O 3.182903 6.195428 26.510598 ( 0.0000, 0.0000, 0.0000) 69 O 3.192816 3.135190 26.546175 ( 0.0000, 0.0000, 0.0000) 70 O 3.193907 -0.023711 26.551454 ( 0.0000, 0.0000, 0.0000) 71 O 1.982781 1.549733 24.632572 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002822 7.970355 24.630230 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002574 4.453384 24.630996 ( 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 18:26:18 -1.83 +inf -537.204626 4 1 iter: 2 18:27:18 -1.96 -2.37 -560.736727 37 1 iter: 3 18:28:18 -2.15 -1.48 -537.349513 4 1 iter: 4 18:29:18 -2.99 -2.22 -536.811881 3 1 iter: 5 18:30:18 -3.68 -2.74 -536.688530 3 1 iter: 6 18:31:18 -4.08 -2.97 -536.688254 2 1 iter: 7 18:32:18 -4.25 -2.88 -536.682913 2 1 iter: 8 18:33:18 -4.36 -3.05 -536.681072 3 1 iter: 9 18:34:18 -4.53 -3.31 -536.685018 3 1 iter: 10 18:35:18 -4.82 -3.33 -536.666742 3 1 iter: 11 18:36:18 -4.40 -2.98 -536.698216 3 1 iter: 12 18:37:18 -4.61 -3.14 -536.683143 3 1 iter: 13 18:38:19 -4.84 -3.44 -536.672222 2 1 iter: 14 18:39:19 -5.16 -3.22 -536.674736 2 1 iter: 15 18:40:19 -5.45 -3.76 -536.681142 3 1 iter: 16 18:41:19 -5.65 -3.64 -536.680522 2 1 iter: 17 18:42:18 -5.66 -3.66 -536.681122 2 1 iter: 18 18:43:19 -5.88 -3.71 -536.678118 2 1 iter: 19 18:44:19 -6.20 -4.07 -536.677082 2 1 iter: 20 18:45:19 -6.77 -4.30 -536.677787 2 1 iter: 21 18:46:19 -6.66 -4.27 -536.677839 2 1 iter: 22 18:47:19 -6.57 -4.13 -536.676884 2 1 iter: 23 18:48:19 -7.09 -4.29 -536.677487 2 1 iter: 24 18:49:19 -7.08 -4.56 -536.677721 2 1 iter: 25 18:50:19 -7.31 -4.32 -536.677158 2 1 iter: 26 18:51:19 -7.69 -4.73 -536.677562 2 1 Converged after 26 iterations. Dipole moment: (-54.958341, -44.046257, -0.286545) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.102032 Potential: -600.403109 External: +0.000000 XC: -398.379246 Entropy (-ST): -1.711081 Local: +24.858301 -------------------------- Free energy: -537.533103 Extrapolated: -536.677562 Dipole-layer corrected work functions: 5.684888, 6.554241 eV Fermi level: -6.11956 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.24779 0.52189 0 335 -6.19872 0.45878 0 336 -6.15226 0.38735 0 337 -6.04754 0.21822 1 334 -6.16186 0.40280 1 335 -6.13163 0.35342 1 336 -6.11600 0.32740 1 337 -6.09657 0.29518 No gap Forces in eV/Ang: 0 O 0.00021 -0.01882 -0.32432 1 O -0.00003 -0.00265 0.50765 2 O -0.45201 0.00003 -0.65445 3 O 0.45189 0.00000 -0.65447 4 O -0.00030 0.01130 0.02900 5 O 0.00538 -0.09652 -0.00047 6 O -0.04922 -0.00059 -0.01537 7 O 0.04973 -0.00000 -0.01299 8 O 0.02036 0.18713 0.05171 9 O -0.00751 -0.04932 0.08863 10 O -0.09532 -0.00312 0.08851 11 O 0.09529 -0.00242 0.09615 12 O -0.00296 0.89106 0.71470 13 O 0.29669 -0.00366 -0.11240 14 O 0.00022 0.01729 -0.32411 15 O -0.00055 0.00369 0.50691 16 O -0.45233 -0.00021 -0.65368 17 O 0.45223 -0.00014 -0.65377 18 O -0.00268 -0.00908 0.03471 19 O 0.00558 0.09090 -0.00043 20 O -0.03758 0.00237 -0.02448 21 O 0.03777 0.00117 -0.02392 22 O 0.03408 -0.22857 0.03817 23 O -0.00879 0.06635 0.09202 24 O 0.05435 0.00562 -0.01434 25 O -0.05912 0.00704 -0.01894 26 O 0.00008 -0.87152 0.70697 27 O -0.34676 0.03805 0.13821 28 O 0.35536 0.01969 0.15773 29 O 0.00017 -0.00049 -0.30734 30 O 0.00035 -0.00051 0.50182 31 O -0.45242 0.00020 -0.65388 32 O 0.45237 0.00016 -0.65395 33 O -0.00154 0.00057 0.00513 34 O 0.00493 -0.00428 0.59247 35 O -0.03666 -0.00507 -0.02637 36 O 0.03653 -0.00445 -0.02669 37 O -0.01002 -0.01417 0.17719 38 O -0.00165 -0.00354 -0.00101 39 O 0.05453 -0.01204 -0.01624 40 O -0.05909 -0.01290 -0.02029 41 O -0.35196 -0.04088 0.16550 42 O 0.34126 -0.02643 0.17110 43 O -0.00008 0.00015 1.41016 44 O -0.00002 0.00063 1.40863 45 O -0.00008 0.00054 1.40758 46 Ru 0.00012 0.00138 1.59918 47 Ru 0.00051 0.00083 -2.38568 48 Ru -0.00022 -0.01124 0.33570 49 Ru -0.00237 -0.00018 -0.40158 50 Ru -0.00213 0.25902 -0.23795 51 Ru -0.00397 0.00352 0.12904 52 Ru 0.00508 -0.64901 0.10416 53 Ti -0.00080 -0.01711 1.18114 54 Ru 0.00012 -0.00161 1.59896 55 Ru 0.00016 -0.00383 -2.37336 56 Ru 0.00186 0.00072 0.34409 57 Ru -0.00163 0.01044 -0.27039 58 Ru -0.00200 -0.26323 -0.23523 59 Ru -0.00299 0.00012 0.09402 60 Ru 0.00703 0.64611 0.10515 61 Ru 0.00019 0.00018 1.59562 62 Ru 0.00004 0.00279 -2.37578 63 Ru -0.00137 0.00132 0.40345 64 Ru -0.00116 -0.00754 -0.26987 65 Ru -0.00271 0.00231 0.55222 66 Ru -0.00293 0.00170 0.09285 67 Ru 0.00500 -0.01074 0.83795 68 O -0.01082 0.01503 -0.72400 69 O -0.00063 0.12873 -0.12345 70 O 0.00083 -0.13297 -0.12759 71 O -0.28328 0.00268 -0.11100 72 Ti -0.00324 0.20814 -1.95048 73 Ti -0.00336 -0.13901 -1.93442 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ti 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 3.197661 -0.008736 20.175051 ( 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 -0.006112 0.016921 23.365581 ( 0.0000, 0.0000, 0.0000) 9 O 3.199614 -0.000436 22.732725 ( 0.0000, 0.0000, 0.0000) 10 O 1.246371 1.553145 21.390078 ( 0.0000, 0.0000, 0.0000) 11 O 5.149097 1.552966 21.387354 ( 0.0000, 0.0000, 0.0000) 12 O -0.001367 -0.030086 25.839440 ( 0.0000, 0.0000, 0.0000) 13 O 4.406473 1.551750 24.648578 ( 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 3.198430 3.114140 20.176490 ( 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 -0.006787 3.084379 23.365793 ( 0.0000, 0.0000, 0.0000) 23 O 3.200000 3.104687 22.729708 ( 0.0000, 0.0000, 0.0000) 24 O 1.235090 4.666490 21.430241 ( 0.0000, 0.0000, 0.0000) 25 O 5.160605 4.667608 21.428042 ( 0.0000, 0.0000, 0.0000) 26 O 0.000055 3.132509 25.841220 ( 0.0000, 0.0000, 0.0000) 27 O 4.448483 4.667755 24.633412 ( 0.0000, 0.0000, 0.0000) 28 O 1.940520 4.666241 24.628244 ( 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 6.216480 20.182064 ( 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 -0.002471 6.217212 23.581643 ( 0.0000, 0.0000, 0.0000) 38 O 3.197968 6.214402 22.731844 ( 0.0000, 0.0000, 0.0000) 39 O 1.235316 7.765324 21.430408 ( 0.0000, 0.0000, 0.0000) 40 O 5.160382 7.764602 21.428362 ( 0.0000, 0.0000, 0.0000) 41 O 4.446595 7.757990 24.639766 ( 0.0000, 0.0000, 0.0000) 42 O 1.940493 7.759771 24.635985 ( 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 -0.000071 -0.007573 21.368786 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198358 1.551577 21.451671 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193799 0.011548 24.854659 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003035 1.549721 24.761903 ( 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 -0.000179 3.113861 21.368642 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198285 4.658471 21.454994 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193686 3.090926 24.850177 ( 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 0.000271 6.216361 21.432899 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198276 7.774233 21.455843 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193557 6.214196 24.783799 ( 0.0000, 0.0000, 0.0000) 68 O 3.182622 6.195617 26.508470 ( 0.0000, 0.0000, 0.0000) 69 O 3.192840 3.137820 26.545529 ( 0.0000, 0.0000, 0.0000) 70 O 3.193898 -0.026400 26.550694 ( 0.0000, 0.0000, 0.0000) 71 O 1.982483 1.549757 24.630195 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002863 7.992151 24.596690 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002634 4.432340 24.597968 ( 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 18:53:30 -1.79 +inf -537.237044 4 1 iter: 2 18:54:30 -2.06 -2.44 -554.481891 34 1 iter: 3 18:55:31 -2.25 -1.54 -537.471227 4 1 iter: 4 18:56:31 -3.06 -2.25 -536.994942 3 1 iter: 5 18:57:31 -3.71 -2.75 -536.878367 3 1 iter: 6 18:58:31 -4.04 -3.06 -536.862112 3 1 iter: 7 18:59:31 -4.34 -2.88 -536.864261 3 1 iter: 8 19:00:31 -4.37 -2.96 -536.867148 3 1 iter: 9 19:01:31 -4.45 -3.23 -536.870063 2 1 iter: 10 19:02:31 -4.66 -3.15 -536.856808 2 1 iter: 11 19:03:31 -4.48 -3.25 -536.880104 3 1 iter: 12 19:04:31 -4.77 -3.09 -536.873554 3 1 iter: 13 19:05:31 -4.93 -3.03 -536.865366 3 1 iter: 14 19:06:31 -5.09 -3.37 -536.852939 3 1 iter: 15 19:07:31 -5.38 -3.62 -536.859783 2 1 iter: 16 19:08:31 -5.51 -3.62 -536.857399 2 1 iter: 17 19:09:31 -5.53 -3.90 -536.856980 2 1 iter: 18 19:10:31 -5.99 -4.11 -536.859123 2 1 iter: 19 19:11:31 -6.19 -3.68 -536.858146 2 1 iter: 20 19:12:31 -6.49 -4.02 -536.856035 2 1 iter: 21 19:13:31 -6.75 -4.06 -536.857188 2 1 iter: 22 19:14:31 -6.79 -4.16 -536.857247 2 1 iter: 23 19:15:31 -6.58 -4.16 -536.855931 2 1 iter: 24 19:16:31 -6.95 -4.42 -536.856807 2 1 iter: 25 19:17:31 -7.03 -4.36 -536.856894 2 1 iter: 26 19:18:31 -6.95 -4.54 -536.856520 2 1 iter: 27 19:19:31 -7.14 -4.42 -536.855791 2 1 iter: 28 19:20:31 -7.22 -4.25 -536.856401 2 1 iter: 29 19:21:31 -7.70 -4.98 -536.856382 2 1 Converged after 29 iterations. Dipole moment: (-54.967289, -43.648701, -0.297640) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.000242 Potential: -602.038452 External: +0.000000 XC: -398.824837 Entropy (-ST): -1.704112 Local: +24.858721 -------------------------- Free energy: -537.708437 Extrapolated: -536.856382 Dipole-layer corrected work functions: 5.684853, 6.587868 eV Fermi level: -6.13636 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.26563 0.52307 0 335 -6.21554 0.45882 0 336 -6.16789 0.38544 0 337 -6.06539 0.21978 1 334 -6.18230 0.40858 1 335 -6.14854 0.35361 1 336 -6.13314 0.32797 1 337 -6.11306 0.29468 No gap Forces in eV/Ang: 0 O 0.00019 -0.01953 -0.32205 1 O -0.00005 -0.00321 0.51117 2 O -0.45141 0.00005 -0.65469 3 O 0.45130 0.00003 -0.65470 4 O -0.00045 0.01429 0.03194 5 O 0.00527 -0.09982 -0.04446 6 O -0.04964 -0.00045 -0.01382 7 O 0.05013 0.00008 -0.01157 8 O 0.01730 0.46658 -0.20635 9 O -0.00541 -0.04016 0.06563 10 O -0.06914 -0.00447 0.05360 11 O 0.06634 -0.00319 0.05892 12 O -0.00173 0.82705 0.55011 13 O 0.27901 -0.00544 -0.10759 14 O 0.00021 0.01777 -0.32186 15 O -0.00052 0.00429 0.51045 16 O -0.45168 -0.00023 -0.65398 17 O 0.45159 -0.00017 -0.65407 18 O -0.00258 -0.01287 0.03695 19 O 0.00541 0.09409 -0.04418 20 O -0.03800 0.00173 -0.02295 21 O 0.03816 0.00056 -0.02250 22 O 0.03088 -0.49751 -0.21442 23 O -0.00878 0.05123 0.06418 24 O 0.05278 0.01065 -0.01194 25 O -0.05806 0.01173 -0.01577 26 O -0.00058 -0.82765 0.54128 27 O -0.35439 0.00130 0.09985 28 O 0.34547 -0.01548 0.11135 29 O 0.00016 -0.00034 -0.30487 30 O 0.00035 -0.00059 0.50353 31 O -0.45178 0.00020 -0.65419 32 O 0.45173 0.00015 -0.65426 33 O -0.00163 0.00024 0.01022 34 O 0.00497 -0.00452 0.60984 35 O -0.03708 -0.00450 -0.02494 36 O 0.03694 -0.00386 -0.02530 37 O 0.00317 -0.01402 0.05152 38 O -0.00190 -0.00123 -0.01251 39 O 0.05382 -0.01713 -0.01393 40 O -0.05837 -0.01783 -0.01751 41 O -0.36528 0.01118 0.13074 42 O 0.34904 0.02678 0.12663 43 O -0.00008 -0.00018 1.40978 44 O -0.00002 0.00101 1.40823 45 O -0.00007 0.00046 1.40718 46 Ru 0.00011 0.00124 1.59709 47 Ru 0.00049 0.00086 -2.38752 48 Ru -0.00018 -0.00989 0.33983 49 Ru -0.00214 0.00018 -0.41738 50 Ru -0.00234 0.27764 -0.19453 51 Ru -0.00424 0.00315 0.13682 52 Ru 0.00407 -0.61270 0.09596 53 Ti -0.01054 -0.02343 1.27557 54 Ru 0.00011 -0.00147 1.59684 55 Ru 0.00013 -0.00314 -2.37522 56 Ru 0.00174 -0.00055 0.34875 57 Ru -0.00157 0.02441 -0.27300 58 Ru -0.00205 -0.28207 -0.18794 59 Ru -0.00302 -0.00031 0.09856 60 Ru 0.00776 0.61100 0.09616 61 Ru 0.00019 0.00018 1.59352 62 Ru 0.00002 0.00208 -2.37767 63 Ru -0.00135 0.00134 0.40311 64 Ru -0.00113 -0.02174 -0.27227 65 Ru -0.00316 0.00185 0.53604 66 Ru -0.00269 0.00163 0.09851 67 Ru 0.00360 -0.00678 0.77672 68 O -0.01037 0.01438 -0.60159 69 O 0.00031 0.10374 -0.10403 70 O 0.00036 -0.11415 -0.11042 71 O -0.26374 -0.00009 -0.09185 72 Ti -0.00358 -0.26433 -1.49917 73 Ti 0.00141 0.31030 -1.51219 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ti 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 3.197659 -0.008519 20.175829 ( 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 -0.005942 0.020734 23.362644 ( 0.0000, 0.0000, 0.0000) 9 O 3.199503 -0.001636 22.734898 ( 0.0000, 0.0000, 0.0000) 10 O 1.245590 1.553066 21.391601 ( 0.0000, 0.0000, 0.0000) 11 O 5.149796 1.552899 21.388984 ( 0.0000, 0.0000, 0.0000) 12 O -0.001396 -0.028164 25.846445 ( 0.0000, 0.0000, 0.0000) 13 O 4.407334 1.551684 24.645672 ( 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 3.113966 20.177418 ( 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 -0.006438 3.079891 23.362812 ( 0.0000, 0.0000, 0.0000) 23 O 3.199803 3.106045 22.731853 ( 0.0000, 0.0000, 0.0000) 24 O 1.234917 4.666091 21.430671 ( 0.0000, 0.0000, 0.0000) 25 O 5.160684 4.667209 21.428378 ( 0.0000, 0.0000, 0.0000) 26 O 0.000025 3.130833 25.848049 ( 0.0000, 0.0000, 0.0000) 27 O 4.447949 4.669656 24.636807 ( 0.0000, 0.0000, 0.0000) 28 O 1.941004 4.667781 24.631895 ( 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 3.197213 6.216501 20.182139 ( 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 -0.002387 6.217113 23.598474 ( 0.0000, 0.0000, 0.0000) 38 O 3.197930 6.214306 22.732184 ( 0.0000, 0.0000, 0.0000) 39 O 1.235131 7.765607 21.430802 ( 0.0000, 0.0000, 0.0000) 40 O 5.160448 7.764883 21.428672 ( 0.0000, 0.0000, 0.0000) 41 O 4.445914 7.756594 24.643616 ( 0.0000, 0.0000, 0.0000) 42 O 1.940767 7.758612 24.639898 ( 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 -0.000098 -0.005918 21.362057 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198304 1.551639 21.454044 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193786 0.008134 24.854923 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003076 1.549261 24.795603 ( 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 -0.000192 3.112155 21.362059 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198208 4.658558 21.456027 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193728 3.094391 24.850552 ( 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 0.000207 6.216360 21.435691 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198198 7.774199 21.456793 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193568 6.214215 24.787877 ( 0.0000, 0.0000, 0.0000) 68 O 3.182280 6.195854 26.506279 ( 0.0000, 0.0000, 0.0000) 69 O 3.192886 3.140674 26.544884 ( 0.0000, 0.0000, 0.0000) 70 O 3.193872 -0.029439 26.549867 ( 0.0000, 0.0000, 0.0000) 71 O 1.981837 1.549754 24.627653 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002917 8.011288 24.561564 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002629 4.413735 24.562886 ( 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 19:23:42 -1.73 +inf -537.412688 4 1 iter: 2 19:24:42 -2.01 -2.41 -556.134225 36 1 iter: 3 19:25:42 -2.21 -1.52 -537.650489 4 1 iter: 4 19:26:43 -3.02 -2.23 -537.155077 3 1 iter: 5 19:27:43 -3.65 -2.72 -537.026167 3 1 iter: 6 19:28:43 -3.99 -3.04 -537.007654 3 1 iter: 7 19:29:43 -4.29 -2.88 -537.009461 3 1 iter: 8 19:30:43 -4.35 -2.96 -537.010076 3 1 iter: 9 19:31:43 -4.47 -3.22 -537.013073 3 1 iter: 10 19:32:43 -4.71 -3.15 -536.999693 2 1 iter: 11 19:33:43 -4.52 -3.22 -537.024033 3 1 iter: 12 19:34:43 -4.73 -3.09 -537.022467 3 1 iter: 13 19:35:43 -4.95 -2.99 -537.009114 3 1 iter: 14 19:36:43 -5.07 -3.36 -536.996541 3 1 iter: 15 19:37:43 -5.39 -3.66 -537.002216 2 1 iter: 16 19:38:43 -5.50 -3.66 -537.000182 2 1 iter: 17 19:39:43 -5.54 -3.92 -537.001313 2 1 iter: 18 19:40:43 -6.07 -4.05 -537.002168 2 1 iter: 19 19:41:43 -6.26 -3.71 -537.001364 2 1 iter: 20 19:42:43 -6.31 -4.01 -536.996449 3 1 iter: 21 19:43:43 -6.38 -3.97 -537.000514 2 1 iter: 22 19:44:43 -6.52 -4.16 -537.000444 2 1 iter: 23 19:45:43 -6.56 -4.22 -536.999341 2 1 iter: 24 19:46:43 -6.89 -4.39 -537.000340 2 1 iter: 25 19:47:43 -7.08 -4.21 -537.000259 2 1 iter: 26 19:48:43 -6.93 -4.44 -536.999710 2 1 iter: 27 19:49:43 -7.26 -4.57 -536.999584 2 1 iter: 28 19:50:43 -7.54 -4.69 -536.999710 2 1 Converged after 28 iterations. Dipole moment: (-54.982554, -43.561988, -0.306936) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +442.160765 Potential: -603.891411 External: +0.000000 XC: -399.272647 Entropy (-ST): -1.696787 Local: +24.851977 -------------------------- Free energy: -537.848103 Extrapolated: -536.999710 Dipole-layer corrected work functions: 5.684362, 6.615581 eV Fermi level: -6.14997 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28017 0.52412 0 335 -6.22934 0.45907 0 336 -6.17998 0.38298 0 337 -6.08013 0.22144 1 334 -6.19954 0.41430 1 335 -6.16248 0.35416 1 336 -6.14704 0.32845 1 337 -6.12594 0.29347 No gap Forces in eV/Ang: 0 O 0.00018 -0.02205 -0.31953 1 O -0.00007 -0.00357 0.51454 2 O -0.45114 0.00005 -0.65439 3 O 0.45104 0.00003 -0.65438 4 O -0.00060 0.01702 0.03566 5 O 0.00513 -0.10241 -0.09944 6 O -0.04996 -0.00032 -0.01243 7 O 0.05042 0.00015 -0.01034 8 O 0.02468 0.74563 -0.41719 9 O -0.00440 -0.03321 0.04499 10 O -0.03610 -0.00567 0.01599 11 O 0.03138 -0.00397 0.01680 12 O -0.00122 0.68054 0.39058 13 O 0.24130 -0.00712 -0.10127 14 O 0.00020 0.02010 -0.31932 15 O -0.00049 0.00468 0.51383 16 O -0.45160 -0.00059 -0.65364 17 O 0.45153 -0.00054 -0.65372 18 O -0.00262 -0.01677 0.03982 19 O 0.00521 0.09656 -0.09819 20 O -0.03868 0.00093 -0.02177 21 O 0.03881 -0.00022 -0.02146 22 O 0.02761 -0.75752 -0.42896 23 O -0.00758 0.03948 0.03912 24 O 0.04651 0.01485 -0.00585 25 O -0.05243 0.01548 -0.00862 26 O -0.00154 -0.70359 0.38042 27 O -0.33841 -0.03714 0.06159 28 O 0.31161 -0.05317 0.05824 29 O 0.00015 -0.00022 -0.30258 30 O 0.00036 -0.00065 0.50442 31 O -0.45170 0.00055 -0.65386 32 O 0.45166 0.00052 -0.65392 33 O -0.00170 -0.00006 0.01570 34 O 0.00490 -0.00475 0.62935 35 O -0.03772 -0.00376 -0.02391 36 O 0.03758 -0.00310 -0.02431 37 O 0.00183 -0.01414 -0.10359 38 O -0.00228 0.00141 -0.01735 39 O 0.04832 -0.02117 -0.00804 40 O -0.05308 -0.02180 -0.01094 41 O -0.35236 0.05465 0.08777 42 O 0.33625 0.06874 0.07893 43 O -0.00007 -0.00034 1.41130 44 O -0.00001 0.00121 1.40974 45 O -0.00006 0.00042 1.40891 46 Ru 0.00010 0.00111 1.59627 47 Ru 0.00046 0.00087 -2.38767 48 Ru -0.00012 -0.00741 0.34659 49 Ru -0.00193 0.00063 -0.43815 50 Ru -0.00258 0.28582 -0.13112 51 Ru -0.00449 0.00210 0.13982 52 Ru 0.00259 -0.51129 0.09326 53 Ti -0.00317 0.00343 1.23322 54 Ru 0.00009 -0.00135 1.59598 55 Ru 0.00008 -0.00258 -2.37518 56 Ru 0.00162 -0.00298 0.35612 57 Ru -0.00147 0.03886 -0.27578 58 Ru -0.00224 -0.29084 -0.12349 59 Ru -0.00311 -0.00147 0.09768 60 Ru 0.00750 0.51236 0.09251 61 Ru 0.00019 0.00020 1.59304 62 Ru -0.00001 0.00152 -2.37770 63 Ru -0.00135 0.00142 0.40449 64 Ru -0.00108 -0.03656 -0.27512 65 Ru -0.00295 0.00110 0.47856 66 Ru -0.00266 0.00261 0.09920 67 Ru 0.00012 -0.00240 0.66128 68 O -0.00955 0.01216 -0.42884 69 O 0.00041 0.07240 -0.08240 70 O 0.00075 -0.08516 -0.08851 71 O -0.22233 0.00041 -0.06401 72 Ti -0.00521 -0.75063 -0.84615 73 Ti -0.00020 0.79720 -0.83718 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ti 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 3.197652 -0.008197 20.176875 ( 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 -0.005564 0.031468 23.356097 ( 0.0000, 0.0000, 0.0000) 9 O 3.199371 -0.003090 22.737361 ( 0.0000, 0.0000, 0.0000) 10 O 1.244998 1.552940 21.392857 ( 0.0000, 0.0000, 0.0000) 11 O 5.150251 1.552802 21.390284 ( 0.0000, 0.0000, 0.0000) 12 O -0.001413 -0.026165 25.853575 ( 0.0000, 0.0000, 0.0000) 13 O 4.408919 1.551567 24.642166 ( 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 3.198261 3.113674 20.178638 ( 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 -0.006036 3.068738 23.356129 ( 0.0000, 0.0000, 0.0000) 23 O 3.199580 3.107634 22.734183 ( 0.0000, 0.0000, 0.0000) 24 O 1.234791 4.665759 21.431219 ( 0.0000, 0.0000, 0.0000) 25 O 5.160675 4.666872 21.428823 ( 0.0000, 0.0000, 0.0000) 26 O -0.000031 3.128603 25.854951 ( 0.0000, 0.0000, 0.0000) 27 O 4.446615 4.671016 24.640460 ( 0.0000, 0.0000, 0.0000) 28 O 1.941925 4.668658 24.635592 ( 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 3.197169 6.216522 20.182344 ( 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 -0.002320 6.216985 23.615173 ( 0.0000, 0.0000, 0.0000) 38 O 3.197873 6.214241 22.732585 ( 0.0000, 0.0000, 0.0000) 39 O 1.235003 7.765790 21.431298 ( 0.0000, 0.0000, 0.0000) 40 O 5.160424 7.765063 21.429070 ( 0.0000, 0.0000, 0.0000) 41 O 4.444342 7.755931 24.647783 ( 0.0000, 0.0000, 0.0000) 42 O 1.941938 7.758259 24.644030 ( 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 -0.000144 -0.002918 21.354684 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198226 1.551694 21.457210 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193772 0.003835 24.855434 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.002998 1.549252 24.835602 ( 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 -0.000219 3.109069 21.354884 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198112 4.658601 21.457496 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193799 3.098802 24.851182 ( 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 0.000127 6.216350 21.439779 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198103 7.774219 21.458197 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193533 6.214305 24.793524 ( 0.0000, 0.0000, 0.0000) 68 O 3.181863 6.196140 26.504003 ( 0.0000, 0.0000, 0.0000) 69 O 3.192943 3.143717 26.544137 ( 0.0000, 0.0000, 0.0000) 70 O 3.193843 -0.032778 26.548889 ( 0.0000, 0.0000, 0.0000) 71 O 1.980675 1.549779 24.625058 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003019 8.024522 24.527881 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002660 4.401250 24.529582 ( 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 19:52:54 -1.69 +inf -537.260352 3 1 iter: 2 19:53:54 -2.35 -2.67 -539.750908 4 1 iter: 3 19:54:54 -2.61 -1.83 -538.175016 4 1 iter: 4 19:55:55 -3.17 -2.11 -537.314412 3 1 iter: 5 19:56:55 -3.73 -2.63 -537.264443 3 1 iter: 6 19:57:55 -3.78 -2.67 -537.119371 3 1 iter: 7 19:58:55 -4.27 -3.10 -537.112565 2 1 iter: 8 19:59:55 -4.51 -3.06 -537.107995 2 1 iter: 9 20:00:55 -4.68 -3.16 -537.115088 3 1 iter: 10 20:01:55 -4.57 -3.28 -537.129921 3 1 iter: 11 20:02:55 -4.89 -2.98 -537.104068 3 1 iter: 12 20:03:55 -4.90 -3.35 -537.108779 3 1 iter: 13 20:04:55 -4.64 -3.38 -537.127001 2 1 iter: 14 20:05:55 -4.86 -3.10 -537.104401 3 1 iter: 15 20:06:55 -5.36 -3.84 -537.103882 2 1 iter: 16 20:07:55 -5.91 -3.92 -537.105206 2 1 iter: 17 20:08:55 -6.06 -3.95 -537.104548 2 1 iter: 18 20:09:55 -6.07 -3.86 -537.104431 2 1 iter: 19 20:10:55 -6.24 -4.09 -537.108509 2 1 iter: 20 20:11:55 -6.61 -3.76 -537.105014 2 1 iter: 21 20:12:55 -7.04 -4.17 -537.105380 2 1 iter: 22 20:13:55 -6.76 -4.17 -537.106281 2 1 iter: 23 20:14:55 -6.71 -4.20 -537.106385 2 1 iter: 24 20:15:55 -6.99 -3.99 -537.105888 2 1 iter: 25 20:16:55 -7.30 -4.22 -537.105688 2 1 iter: 26 20:17:55 -6.80 -4.29 -537.104561 2 1 iter: 27 20:18:55 -7.42 -4.57 -537.104908 2 1 Converged after 27 iterations. Dipole moment: (-55.011871, -43.969722, -0.311414) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +443.651868 Potential: -605.173336 External: +0.000000 XC: -399.582300 Entropy (-ST): -1.691290 Local: +24.844505 -------------------------- Free energy: -537.950554 Extrapolated: -537.104908 Dipole-layer corrected work functions: 5.684400, 6.629204 eV Fermi level: -6.15680 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28744 0.52460 0 335 -6.23591 0.45871 0 336 -6.18522 0.38038 0 337 -6.08776 0.22262 1 334 -6.20955 0.41926 1 335 -6.16944 0.35437 1 336 -6.15388 0.32846 1 337 -6.13191 0.29206 No gap Forces in eV/Ang: 0 O 0.00017 -0.02815 -0.31812 1 O -0.00009 -0.00405 0.51851 2 O -0.45133 0.00004 -0.65431 3 O 0.45124 0.00003 -0.65430 4 O -0.00084 0.01937 0.03849 5 O 0.00485 -0.10332 -0.17343 6 O -0.05002 -0.00017 -0.01159 7 O 0.05044 0.00023 -0.00968 8 O 0.01817 0.85945 -0.47213 9 O -0.00438 -0.02752 0.02823 10 O 0.01516 -0.00606 -0.03525 11 O -0.02053 -0.00451 -0.03763 12 O -0.00144 0.42341 0.22845 13 O 0.17673 -0.00737 -0.08293 14 O 0.00018 0.02602 -0.31787 15 O -0.00045 0.00521 0.51776 16 O -0.45237 -0.00105 -0.65336 17 O 0.45232 -0.00100 -0.65344 18 O -0.00293 -0.02038 0.04051 19 O 0.00497 0.09713 -0.17024 20 O -0.03980 0.00005 -0.02152 21 O 0.03988 -0.00105 -0.02138 22 O 0.00844 -0.81634 -0.47053 23 O -0.00527 0.02797 0.01939 24 O 0.02920 0.01358 0.00554 25 O -0.03590 0.01367 0.00422 26 O -0.00251 -0.46374 0.20741 27 O -0.28039 -0.06714 0.01874 28 O 0.24040 -0.07823 0.00660 29 O 0.00014 -0.00013 -0.30207 30 O 0.00037 -0.00073 0.50471 31 O -0.45247 0.00101 -0.65360 32 O 0.45244 0.00098 -0.65366 33 O -0.00165 -0.00038 0.02092 34 O 0.00476 -0.00495 0.65401 35 O -0.03878 -0.00297 -0.02385 36 O 0.03863 -0.00228 -0.02431 37 O -0.00046 -0.01082 -0.23222 38 O -0.00253 0.00354 -0.00803 39 O 0.03157 -0.01923 0.00348 40 O -0.03668 -0.01961 0.00181 41 O -0.29209 0.08186 0.03124 42 O 0.27397 0.08782 0.02772 43 O -0.00007 -0.00084 1.41206 44 O -0.00001 0.00175 1.41046 45 O -0.00004 0.00036 1.40997 46 Ru 0.00008 0.00038 1.59638 47 Ru 0.00043 0.00089 -2.39040 48 Ru -0.00005 -0.00364 0.35499 49 Ru -0.00170 0.00113 -0.46657 50 Ru -0.00255 0.25816 -0.03557 51 Ru -0.00448 0.00057 0.13296 52 Ru 0.00306 -0.32275 0.06225 53 Ti 0.00590 0.03545 0.99656 54 Ru 0.00008 -0.00063 1.59603 55 Ru 0.00003 -0.00158 -2.37818 56 Ru 0.00149 -0.00675 0.36523 57 Ru -0.00134 0.05314 -0.28038 58 Ru -0.00250 -0.26390 -0.02959 59 Ru -0.00323 -0.00392 0.08860 60 Ru 0.00802 0.32483 0.05933 61 Ru 0.00018 0.00022 1.59425 62 Ru -0.00004 0.00052 -2.38079 63 Ru -0.00135 0.00154 0.40611 64 Ru -0.00097 -0.05123 -0.27998 65 Ru -0.00269 -0.00080 0.36599 66 Ru -0.00280 0.00526 0.09184 67 Ru -0.00508 0.00284 0.43755 68 O -0.00798 0.00656 -0.16602 69 O -0.00099 0.03430 -0.03537 70 O -0.00004 -0.04732 -0.04125 71 O -0.15098 0.00255 -0.01597 72 Ti 0.00091 -1.06125 -0.25942 73 Ti 0.00270 1.04760 -0.25892 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ti 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 3.197636 -0.007747 20.178159 ( 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 -0.005192 0.048579 23.347423 ( 0.0000, 0.0000, 0.0000) 9 O 3.199209 -0.004676 22.739846 ( 0.0000, 0.0000, 0.0000) 10 O 1.245165 1.552774 21.393164 ( 0.0000, 0.0000, 0.0000) 11 O 5.149912 1.552676 21.390566 ( 0.0000, 0.0000, 0.0000) 12 O -0.001427 -0.025246 25.860001 ( 0.0000, 0.0000, 0.0000) 13 O 4.411099 1.551413 24.638536 ( 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 3.198144 3.113229 20.180078 ( 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 -0.005913 3.052395 23.347541 ( 0.0000, 0.0000, 0.0000) 23 O 3.199370 3.109284 22.736432 ( 0.0000, 0.0000, 0.0000) 24 O 1.234627 4.665516 21.431928 ( 0.0000, 0.0000, 0.0000) 25 O 5.160655 4.666619 21.429442 ( 0.0000, 0.0000, 0.0000) 26 O -0.000117 3.126882 25.860893 ( 0.0000, 0.0000, 0.0000) 27 O 4.444449 4.671383 24.643668 ( 0.0000, 0.0000, 0.0000) 28 O 1.943266 4.668526 24.638642 ( 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 3.197116 6.216535 20.182734 ( 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 -0.002300 6.216870 23.628238 ( 0.0000, 0.0000, 0.0000) 38 O 3.197797 6.214229 22.733200 ( 0.0000, 0.0000, 0.0000) 39 O 1.234856 7.765863 21.431946 ( 0.0000, 0.0000, 0.0000) 40 O 5.160387 7.765132 21.429626 ( 0.0000, 0.0000, 0.0000) 41 O 4.441925 7.756281 24.651358 ( 0.0000, 0.0000, 0.0000) 42 O 1.943930 7.758844 24.647626 ( 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 -0.000209 0.001310 21.348430 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198123 1.551722 21.460994 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193801 -0.000089 24.855840 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.002736 1.550007 24.875594 ( 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 -0.000268 3.104707 21.348825 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197997 4.658548 21.459350 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193931 3.102863 24.851658 ( 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 0.000034 6.216308 21.444770 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197990 7.774347 21.460035 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193398 6.214490 24.799364 ( 0.0000, 0.0000, 0.0000) 68 O 3.181419 6.196390 26.503314 ( 0.0000, 0.0000, 0.0000) 69 O 3.192972 3.146381 26.543776 ( 0.0000, 0.0000, 0.0000) 70 O 3.193794 -0.035823 26.548262 ( 0.0000, 0.0000, 0.0000) 71 O 1.979225 1.549869 24.623206 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003019 8.027525 24.500870 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002638 4.397980 24.502767 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:21:06 -1.78 +inf -537.241736 3 1 iter: 2 20:22:06 -2.55 -2.82 -538.063564 3 1 iter: 3 20:23:07 -2.92 -2.04 -537.492110 3 1 iter: 4 20:24:07 -3.41 -2.40 -537.287566 3 1 iter: 5 20:25:07 -3.90 -2.83 -537.296994 3 1 iter: 6 20:26:06 -4.09 -2.74 -537.241871 3 1 iter: 7 20:27:06 -4.14 -2.91 -537.181959 3 1 iter: 8 20:28:06 -4.80 -3.00 -537.185578 3 1 iter: 9 20:29:06 -4.61 -3.16 -537.187822 3 1 iter: 10 20:30:06 -4.59 -3.38 -537.193949 3 1 iter: 11 20:31:06 -4.73 -3.46 -537.197821 3 1 iter: 12 20:32:06 -4.90 -3.32 -537.185758 3 1 iter: 13 20:33:06 -5.32 -3.69 -537.183928 2 1 iter: 14 20:34:06 -5.52 -3.64 -537.194534 3 1 iter: 15 20:35:06 -5.47 -3.49 -537.188128 3 1 iter: 16 20:36:06 -5.86 -3.98 -537.188034 2 1 iter: 17 20:37:06 -5.98 -3.89 -537.185968 2 1 iter: 18 20:38:05 -6.29 -3.97 -537.186419 2 1 iter: 19 20:39:05 -6.51 -4.20 -537.187530 2 1 iter: 20 20:40:05 -6.62 -4.34 -537.187145 2 1 iter: 21 20:41:05 -6.77 -4.40 -537.187256 2 1 iter: 22 20:42:05 -6.80 -4.42 -537.188304 2 1 iter: 23 20:43:05 -7.38 -4.17 -537.187797 2 1 iter: 24 20:44:05 -7.36 -4.33 -537.187143 2 1 iter: 25 20:45:05 -7.54 -4.75 -537.187366 2 1 Converged after 25 iterations. Dipole moment: (-55.034214, -44.791578, -0.313331) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +443.446539 Potential: -605.045196 External: +0.000000 XC: -399.593749 Entropy (-ST): -1.686646 Local: +24.848362 -------------------------- Free energy: -538.030689 Extrapolated: -537.187366 Dipole-layer corrected work functions: 5.684074, 6.634694 eV Fermi level: -6.15938 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28952 0.52405 0 335 -6.23887 0.45925 0 336 -6.18629 0.37791 0 337 -6.09109 0.22374 1 334 -6.21469 0.42323 1 335 -6.17278 0.35563 1 336 -6.15612 0.32789 1 337 -6.13338 0.29024 No gap Forces in eV/Ang: 0 O 0.00015 -0.03578 -0.31793 1 O -0.00011 -0.00405 0.52382 2 O -0.45043 0.00001 -0.65440 3 O 0.45035 -0.00000 -0.65439 4 O -0.00117 0.01857 0.04262 5 O 0.00453 -0.10308 -0.23115 6 O -0.05057 -0.00005 -0.01019 7 O 0.05095 0.00029 -0.00843 8 O -0.01034 0.64354 -0.29577 9 O -0.00555 -0.02466 0.02653 10 O 0.06211 -0.00512 -0.08296 11 O -0.06717 -0.00360 -0.08603 12 O -0.00137 0.14681 0.10322 13 O 0.10541 -0.00468 -0.05218 14 O 0.00015 0.03372 -0.31754 15 O -0.00040 0.00523 0.52304 16 O -0.45211 -0.00183 -0.65341 17 O 0.45207 -0.00178 -0.65348 18 O -0.00353 -0.02045 0.04213 19 O 0.00487 0.09607 -0.22552 20 O -0.04151 -0.00020 -0.01981 21 O 0.04153 -0.00126 -0.01985 22 O -0.00175 -0.65339 -0.31525 23 O -0.00543 0.01715 0.01035 24 O 0.00849 0.00767 0.02044 25 O -0.01565 0.00761 0.02016 26 O -0.00318 -0.18022 0.09069 27 O -0.20627 -0.07371 -0.01057 28 O 0.16177 -0.08112 -0.02533 29 O 0.00012 -0.00040 -0.29997 30 O 0.00039 -0.00079 0.50504 31 O -0.45218 0.00181 -0.65366 32 O 0.45216 0.00178 -0.65371 33 O -0.00159 -0.00027 0.02879 34 O 0.00459 -0.00518 0.68284 35 O -0.04037 -0.00280 -0.02229 36 O 0.04020 -0.00209 -0.02283 37 O -0.00150 -0.01219 -0.29987 38 O -0.00323 0.00419 -0.00782 39 O 0.01069 -0.01307 0.01849 40 O -0.01627 -0.01333 0.01784 41 O -0.20495 0.08421 -0.01615 42 O 0.18517 0.08305 -0.00990 43 O -0.00006 -0.00095 1.41283 44 O 0.00000 0.00189 1.41122 45 O -0.00002 0.00033 1.41113 46 Ru 0.00007 0.00010 1.59502 47 Ru 0.00039 0.00091 -2.38828 48 Ru 0.00003 0.00119 0.37081 49 Ru -0.00151 0.00130 -0.49187 50 Ru -0.00234 0.19477 0.07880 51 Ru -0.00422 -0.00132 0.10958 52 Ru 0.00542 -0.10425 0.05843 53 Ti 0.00717 0.02485 0.57759 54 Ru 0.00007 -0.00036 1.59465 55 Ru -0.00003 -0.00093 -2.37600 56 Ru 0.00129 -0.01175 0.38137 57 Ru -0.00122 0.06627 -0.27723 58 Ru -0.00284 -0.20132 0.07372 59 Ru -0.00347 -0.00564 0.06206 60 Ru 0.00844 0.10706 0.05528 61 Ru 0.00018 0.00022 1.59377 62 Ru -0.00008 -0.00013 -2.37873 63 Ru -0.00136 0.00180 0.41599 64 Ru -0.00083 -0.06433 -0.27729 65 Ru -0.00250 -0.00244 0.18159 66 Ru -0.00302 0.00715 0.06633 67 Ru -0.00828 0.00560 0.25642 68 O -0.00832 0.00234 0.03825 69 O -0.00410 0.01322 -0.00586 70 O -0.00199 -0.02292 -0.00820 71 O -0.07744 0.00430 0.02670 72 Ti -0.00100 -0.84038 -0.13104 73 Ti -0.00318 0.84379 -0.15962 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197603 -0.007119 20.179962 ( 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 -0.005340 0.069345 23.338729 ( 0.0000, 0.0000, 0.0000) 9 O 3.198966 -0.006544 22.742698 ( 0.0000, 0.0000, 0.0000) 10 O 1.246621 1.552565 21.391950 ( 0.0000, 0.0000, 0.0000) 11 O 5.148234 1.552525 21.389284 ( 0.0000, 0.0000, 0.0000) 12 O -0.001447 -0.026785 25.865935 ( 0.0000, 0.0000, 0.0000) 13 O 4.413594 1.551250 24.634750 ( 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 3.197980 3.112573 20.181998 ( 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 -0.005983 3.031590 23.338429 ( 0.0000, 0.0000, 0.0000) 23 O 3.199100 3.111027 22.738766 ( 0.0000, 0.0000, 0.0000) 24 O 1.234256 4.665270 21.433069 ( 0.0000, 0.0000, 0.0000) 25 O 5.160758 4.666359 21.430501 ( 0.0000, 0.0000, 0.0000) 26 O -0.000247 3.127347 25.866346 ( 0.0000, 0.0000, 0.0000) 27 O 4.441211 4.670859 24.646461 ( 0.0000, 0.0000, 0.0000) 28 O 1.945161 4.667454 24.641092 ( 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 3.197047 6.216547 20.183536 ( 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 -0.002316 6.216619 23.637608 ( 0.0000, 0.0000, 0.0000) 38 O 3.197675 6.214269 22.733810 ( 0.0000, 0.0000, 0.0000) 39 O 1.234521 7.765885 21.433004 ( 0.0000, 0.0000, 0.0000) 40 O 5.160470 7.765149 21.430597 ( 0.0000, 0.0000, 0.0000) 41 O 4.438642 7.757586 24.654199 ( 0.0000, 0.0000, 0.0000) 42 O 1.946599 7.760277 24.650705 ( 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 -0.000298 0.006736 21.344397 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197979 1.551707 21.465630 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193927 -0.002227 24.856785 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.002367 1.550905 24.915583 ( 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 3.099062 21.344771 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197842 4.658390 21.461493 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194161 3.105182 24.852640 ( 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 -0.000084 6.216216 21.449218 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197841 7.774599 21.462221 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193129 6.214776 24.805808 ( 0.0000, 0.0000, 0.0000) 68 O 3.180868 6.196616 26.505330 ( 0.0000, 0.0000, 0.0000) 69 O 3.192914 3.148952 26.543738 ( 0.0000, 0.0000, 0.0000) 70 O 3.193690 -0.038836 26.547976 ( 0.0000, 0.0000, 0.0000) 71 O 1.977822 1.550040 24.622235 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003056 8.025785 24.473433 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002735 4.399709 24.474803 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:47:16 -1.77 +inf -537.664033 3 1 iter: 2 20:48:16 -1.56 -2.17 -586.760623 3 1 iter: 3 20:49:17 -1.91 -1.31 -538.841910 34 1 iter: 4 20:50:17 -2.48 -2.13 -537.831848 3 1 iter: 5 20:51:16 -2.92 -2.41 -537.682647 4 1 iter: 6 20:52:16 -2.89 -2.40 -537.239006 3 1 iter: 7 20:53:16 -3.54 -3.05 -537.236517 2 1 iter: 8 20:54:16 -3.91 -3.22 -537.245440 3 1 iter: 9 20:55:16 -3.95 -3.13 -537.227537 2 1 iter: 10 20:56:16 -4.18 -3.09 -537.258898 3 1 iter: 11 20:57:16 -4.59 -3.08 -537.250114 3 1 iter: 12 20:58:16 -4.73 -3.12 -537.237700 2 1 iter: 13 20:59:15 -4.71 -3.44 -537.224287 3 1 iter: 14 21:00:15 -4.85 -3.21 -537.231080 2 1 iter: 15 21:01:15 -5.13 -3.79 -537.231135 2 1 iter: 16 21:02:15 -5.47 -3.97 -537.231150 2 1 iter: 17 21:03:15 -5.73 -3.90 -537.233950 2 1 iter: 18 21:04:15 -5.88 -3.75 -537.235469 2 1 iter: 19 21:05:15 -6.25 -3.88 -537.231785 2 1 iter: 20 21:06:15 -6.41 -4.19 -537.233587 2 1 iter: 21 21:07:15 -6.34 -4.06 -537.233793 2 1 iter: 22 21:08:15 -6.41 -4.07 -537.232621 2 1 iter: 23 21:09:15 -6.70 -4.49 -537.233344 2 1 iter: 24 21:10:15 -6.96 -4.15 -537.232750 2 1 iter: 25 21:11:15 -6.88 -4.60 -537.232333 2 1 iter: 26 21:12:15 -7.48 -4.62 -537.232157 2 1 Converged after 26 iterations. Dipole moment: (-55.006853, -45.638353, -0.314806) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +442.455710 Potential: -604.236337 External: +0.000000 XC: -399.463184 Entropy (-ST): -1.684945 Local: +24.854126 -------------------------- Free energy: -538.074630 Extrapolated: -537.232157 Dipole-layer corrected work functions: 5.684622, 6.639717 eV Fermi level: -6.16217 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.29236 0.52410 0 335 -6.24127 0.45869 0 336 -6.18803 0.37619 0 337 -6.09423 0.22426 1 334 -6.21965 0.42659 1 335 -6.17565 0.35576 1 336 -6.15844 0.32712 1 337 -6.13564 0.28938 No gap Forces in eV/Ang: 0 O 0.00014 -0.04461 -0.31877 1 O -0.00012 -0.00419 0.52956 2 O -0.45043 -0.00001 -0.65484 3 O 0.45037 -0.00001 -0.65483 4 O -0.00147 0.01534 0.03566 5 O 0.00447 -0.10262 -0.28256 6 O -0.05072 0.00004 -0.00973 7 O 0.05107 0.00029 -0.00818 8 O 0.00295 0.31889 -0.05739 9 O -0.00695 -0.01706 0.02982 10 O 0.11262 -0.00313 -0.12053 11 O -0.11611 -0.00089 -0.12045 12 O -0.00423 -0.17575 -0.02610 13 O 0.02489 -0.00393 0.01435 14 O 0.00014 0.04248 -0.31839 15 O -0.00032 0.00541 0.52868 16 O -0.45291 -0.00248 -0.65353 17 O 0.45289 -0.00243 -0.65359 18 O -0.00354 -0.01681 0.03218 19 O 0.00479 0.09506 -0.27674 20 O -0.04347 -0.00056 -0.01900 21 O 0.04342 -0.00153 -0.01928 22 O 0.00060 -0.31206 -0.03533 23 O -0.00513 0.00609 0.00951 24 O -0.01921 -0.00828 0.04261 25 O 0.01269 -0.00863 0.04465 26 O -0.00453 0.16289 -0.02086 27 O -0.08756 -0.06617 -0.04627 28 O 0.05655 -0.06947 -0.05788 29 O 0.00013 -0.00052 -0.30110 30 O 0.00041 -0.00088 0.50547 31 O -0.45298 0.00248 -0.65380 32 O 0.45297 0.00244 -0.65384 33 O -0.00123 -0.00009 0.03179 34 O 0.00438 -0.00565 0.70957 35 O -0.04218 -0.00253 -0.02173 36 O 0.04199 -0.00180 -0.02237 37 O -0.00516 -0.01622 -0.39009 38 O -0.00389 0.00394 0.00840 39 O -0.01763 0.00328 0.04165 40 O 0.01254 0.00305 0.04281 41 O -0.06631 0.06960 -0.06681 42 O 0.06775 0.07064 -0.05018 43 O -0.00004 -0.00122 1.41123 44 O 0.00002 0.00218 1.40957 45 O 0.00001 0.00030 1.40943 46 Ru 0.00006 -0.00066 1.59479 47 Ru 0.00032 0.00098 -2.39133 48 Ru 0.00009 0.00746 0.38873 49 Ru -0.00141 0.00132 -0.51396 50 Ru -0.00325 0.10365 0.13516 51 Ru -0.00370 -0.00377 0.06095 52 Ru 0.00756 0.08563 0.02982 53 Ti 0.00162 -0.03319 0.13173 54 Ru 0.00006 0.00040 1.59441 55 Ru -0.00010 0.00033 -2.37877 56 Ru 0.00101 -0.01827 0.39944 57 Ru -0.00109 0.07168 -0.27520 58 Ru -0.00341 -0.11179 0.12089 59 Ru -0.00389 -0.00939 0.03344 60 Ru 0.00746 -0.08096 0.02938 61 Ru 0.00018 0.00022 1.59484 62 Ru -0.00012 -0.00144 -2.38163 63 Ru -0.00139 0.00207 0.42458 64 Ru -0.00078 -0.06948 -0.27543 65 Ru -0.00279 -0.00299 -0.01181 66 Ru -0.00323 0.01112 0.03872 67 Ru -0.01340 0.00628 0.10061 68 O -0.00933 -0.00011 0.17981 69 O -0.00739 -0.01165 0.03784 70 O -0.00365 0.00961 0.04302 71 O -0.00901 0.00321 0.07551 72 Ti -0.00917 -0.38378 0.16316 73 Ti -0.00983 0.41087 0.13421 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197574 -0.006800 20.180766 ( 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 -0.005331 0.076751 23.337722 ( 0.0000, 0.0000, 0.0000) 9 O 3.198816 -0.007092 22.743619 ( 0.0000, 0.0000, 0.0000) 10 O 1.248673 1.552489 21.389766 ( 0.0000, 0.0000, 0.0000) 11 O 5.146100 1.552496 21.387090 ( 0.0000, 0.0000, 0.0000) 12 O -0.001511 -0.030130 25.866293 ( 0.0000, 0.0000, 0.0000) 13 O 4.414515 1.551172 24.634598 ( 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 3.197900 3.112225 20.182756 ( 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 -0.006018 3.024339 23.337748 ( 0.0000, 0.0000, 0.0000) 23 O 3.198986 3.111377 22.739274 ( 0.0000, 0.0000, 0.0000) 24 O 1.233886 4.665104 21.433917 ( 0.0000, 0.0000, 0.0000) 25 O 5.160988 4.666187 21.431374 ( 0.0000, 0.0000, 0.0000) 26 O -0.000340 3.130321 25.866755 ( 0.0000, 0.0000, 0.0000) 27 O 4.439457 4.669621 24.646069 ( 0.0000, 0.0000, 0.0000) 28 O 1.946248 4.666082 24.640466 ( 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 3.197018 6.216548 20.184160 ( 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 -0.002416 6.216333 23.632195 ( 0.0000, 0.0000, 0.0000) 38 O 3.197595 6.214340 22.734105 ( 0.0000, 0.0000, 0.0000) 39 O 1.234179 7.765941 21.433827 ( 0.0000, 0.0000, 0.0000) 40 O 5.160698 7.765200 21.431429 ( 0.0000, 0.0000, 0.0000) 41 O 4.437263 7.758963 24.653444 ( 0.0000, 0.0000, 0.0000) 42 O 1.947993 7.761689 24.650270 ( 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 -0.000365 0.009107 21.346141 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197901 1.551637 21.467156 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194080 -0.001118 24.857362 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.002285 1.550487 24.921148 ( 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 -0.000423 3.096525 21.346258 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197759 4.658190 21.462285 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194316 3.104175 24.853217 ( 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 -0.000146 6.216154 21.449585 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197769 7.774840 21.463108 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192872 6.214920 24.808581 ( 0.0000, 0.0000, 0.0000) 68 O 3.180640 6.196644 26.508049 ( 0.0000, 0.0000, 0.0000) 69 O 3.192781 3.149061 26.544351 ( 0.0000, 0.0000, 0.0000) 70 O 3.193610 -0.039031 26.548645 ( 0.0000, 0.0000, 0.0000) 71 O 1.977332 1.550126 24.623472 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003213 8.020038 24.472601 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002919 4.405890 24.473372 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:14:26 -2.91 +inf -537.231100 3 1 iter: 2 21:15:26 -2.83 -2.81 -539.578417 4 1 iter: 3 21:16:26 -3.05 -1.97 -537.452147 3 1 iter: 4 21:17:27 -3.62 -2.50 -537.311007 3 1 iter: 5 21:18:26 -4.12 -2.97 -537.273810 3 1 iter: 6 21:19:26 -4.37 -3.20 -537.240711 3 1 iter: 7 21:20:26 -5.12 -3.55 -537.257898 3 1 iter: 8 21:21:26 -4.92 -3.44 -537.248966 2 1 iter: 9 21:22:26 -5.03 -3.68 -537.245915 2 1 iter: 10 21:23:26 -5.39 -3.62 -537.248631 2 1 iter: 11 21:24:26 -5.78 -3.71 -537.246248 2 1 iter: 12 21:25:26 -5.63 -4.00 -537.240448 3 1 iter: 13 21:26:26 -6.01 -3.63 -537.244789 3 1 iter: 14 21:27:26 -6.16 -3.98 -537.242676 2 1 iter: 15 21:28:26 -6.12 -3.93 -537.244970 2 1 iter: 16 21:29:26 -6.57 -4.41 -537.245160 2 1 iter: 17 21:30:26 -6.87 -4.56 -537.245430 2 1 iter: 18 21:31:26 -7.23 -4.49 -537.244561 2 1 iter: 19 21:32:26 -7.42 -4.28 -537.245092 2 1 Converged after 19 iterations. Dipole moment: (-54.976155, -45.900594, -0.313122) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +441.158405 Potential: -603.182257 External: +0.000000 XC: -399.237044 Entropy (-ST): -1.686672 Local: +24.859139 -------------------------- Free energy: -538.088428 Extrapolated: -537.245092 Dipole-layer corrected work functions: 5.684676, 6.634660 eV Fermi level: -6.15967 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.29053 0.52485 0 335 -6.23872 0.45862 0 336 -6.18540 0.37599 0 337 -6.09172 0.22426 1 334 -6.21700 0.42635 1 335 -6.17325 0.35593 1 336 -6.15586 0.32699 1 337 -6.13321 0.28949 No gap Forces in eV/Ang: 0 O 0.00013 -0.04613 -0.31916 1 O -0.00011 -0.00436 0.53166 2 O -0.45021 -0.00002 -0.65474 3 O 0.45015 -0.00002 -0.65474 4 O -0.00146 0.00707 0.02821 5 O 0.00422 -0.10223 -0.26225 6 O -0.05106 0.00003 -0.00985 7 O 0.05138 0.00024 -0.00847 8 O -0.00239 0.10859 0.11695 9 O -0.00719 -0.00945 0.03674 10 O 0.10360 0.00018 -0.10635 11 O -0.10294 0.00055 -0.09921 12 O -0.00472 -0.20399 -0.04307 13 O 0.00598 -0.00379 0.02935 14 O 0.00013 0.04386 -0.31875 15 O -0.00027 0.00561 0.53078 16 O -0.45283 -0.00248 -0.65318 17 O 0.45281 -0.00244 -0.65324 18 O -0.00340 -0.00820 0.02599 19 O 0.00458 0.09400 -0.25931 20 O -0.04438 -0.00034 -0.01796 21 O 0.04430 -0.00124 -0.01836 22 O 0.00457 -0.13532 0.11817 23 O -0.00503 0.00055 0.01726 24 O -0.02907 -0.01691 0.04717 25 O 0.02384 -0.01735 0.05158 26 O -0.00587 0.20040 -0.04975 27 O -0.04636 -0.04143 -0.04086 28 O 0.02553 -0.04692 -0.04863 29 O 0.00013 -0.00061 -0.30162 30 O 0.00040 -0.00091 0.50626 31 O -0.45289 0.00248 -0.65345 32 O 0.45288 0.00244 -0.65348 33 O -0.00090 0.00030 0.02997 34 O 0.00419 -0.00594 0.71144 35 O -0.04303 -0.00274 -0.02077 36 O 0.04283 -0.00202 -0.02147 37 O -0.00649 -0.00886 -0.32778 38 O -0.00441 0.00258 0.01117 39 O -0.02799 0.01122 0.04774 40 O 0.02389 0.01124 0.05085 41 O -0.01904 0.03713 -0.04920 42 O 0.02652 0.04131 -0.03510 43 O -0.00002 -0.00137 1.41047 44 O 0.00004 0.00231 1.40878 45 O 0.00002 0.00033 1.40813 46 Ru 0.00005 -0.00106 1.59608 47 Ru 0.00027 0.00105 -2.39099 48 Ru 0.00008 0.00939 0.39797 49 Ru -0.00135 0.00095 -0.51060 50 Ru -0.00263 0.04805 0.09660 51 Ru -0.00353 -0.00418 0.03081 52 Ru 0.00649 0.09055 0.02204 53 Ti 0.00346 -0.01256 0.07369 54 Ru 0.00006 0.00080 1.59571 55 Ru -0.00013 0.00107 -2.37802 56 Ru 0.00090 -0.02043 0.40813 57 Ru -0.00102 0.06883 -0.26857 58 Ru -0.00273 -0.05417 0.09331 59 Ru -0.00395 -0.00907 0.02399 60 Ru 0.00383 -0.08366 0.02079 61 Ru 0.00017 0.00022 1.59647 62 Ru -0.00014 -0.00224 -2.38099 63 Ru -0.00137 0.00220 0.43096 64 Ru -0.00072 -0.06596 -0.26843 65 Ru -0.00265 -0.00254 -0.07260 66 Ru -0.00337 0.01065 0.02805 67 Ru -0.01282 0.00151 0.07035 68 O -0.00833 0.00059 0.16166 69 O -0.00552 -0.01039 0.03851 70 O -0.00194 0.00855 0.04280 71 O 0.00384 0.00034 0.08450 72 Ti -0.00633 -0.11523 0.04131 73 Ti -0.01140 0.11090 0.03750 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197510 -0.006353 20.182232 ( 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 -0.005404 0.086195 23.340495 ( 0.0000, 0.0000, 0.0000) 9 O 3.198484 -0.007851 22.745519 ( 0.0000, 0.0000, 0.0000) 10 O 1.253097 1.552435 21.385126 ( 0.0000, 0.0000, 0.0000) 11 O 5.141636 1.552485 21.382663 ( 0.0000, 0.0000, 0.0000) 12 O -0.001691 -0.037538 25.866028 ( 0.0000, 0.0000, 0.0000) 13 O 4.415856 1.550996 24.635154 ( 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 3.197736 3.111724 20.184137 ( 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 -0.005903 3.014183 23.340688 ( 0.0000, 0.0000, 0.0000) 23 O 3.198746 3.111747 22.740292 ( 0.0000, 0.0000, 0.0000) 24 O 1.232821 4.664502 21.435910 ( 0.0000, 0.0000, 0.0000) 25 O 5.161788 4.665567 21.433511 ( 0.0000, 0.0000, 0.0000) 26 O -0.000586 3.137293 25.866263 ( 0.0000, 0.0000, 0.0000) 27 O 4.436373 4.667466 24.644784 ( 0.0000, 0.0000, 0.0000) 28 O 1.948197 4.663624 24.638777 ( 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 3.196969 6.216557 20.185512 ( 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 -0.002684 6.215881 23.618962 ( 0.0000, 0.0000, 0.0000) 38 O 3.197401 6.214466 22.734677 ( 0.0000, 0.0000, 0.0000) 39 O 1.233166 7.766285 21.435816 ( 0.0000, 0.0000, 0.0000) 40 O 5.161499 7.765540 21.433513 ( 0.0000, 0.0000, 0.0000) 41 O 4.435238 7.761102 24.651713 ( 0.0000, 0.0000, 0.0000) 42 O 1.950242 7.763997 24.649173 ( 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 -0.000494 0.012635 21.349847 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197734 1.551465 21.469369 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194387 0.001449 24.858536 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.002097 1.549991 24.929026 ( 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 -0.000556 3.092693 21.349719 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197578 4.657767 21.463714 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194547 3.101891 24.854348 ( 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 -0.000273 6.216035 21.448486 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197612 7.775342 21.464725 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192312 6.215061 24.813803 ( 0.0000, 0.0000, 0.0000) 68 O 3.180212 6.196704 26.513802 ( 0.0000, 0.0000, 0.0000) 69 O 3.192528 3.148989 26.545775 ( 0.0000, 0.0000, 0.0000) 70 O 3.193496 -0.039105 26.550213 ( 0.0000, 0.0000, 0.0000) 71 O 1.976654 1.550206 24.626774 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003499 8.012081 24.471087 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003385 4.413929 24.471344 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:34:37 -2.51 +inf -537.296729 3 1 iter: 2 21:35:38 -2.30 -2.53 -545.697122 4 1 iter: 3 21:36:38 -2.47 -1.65 -537.663267 3 1 iter: 4 21:37:38 -3.05 -2.35 -537.379543 4 1 iter: 5 21:38:39 -3.76 -2.69 -537.319707 3 1 iter: 6 21:39:39 -3.98 -2.95 -537.273049 3 1 iter: 7 21:40:39 -4.29 -3.34 -537.256597 3 1 iter: 8 21:41:39 -4.90 -3.52 -537.270735 3 1 iter: 9 21:42:39 -4.73 -3.35 -537.254076 2 1 iter: 10 21:43:40 -4.93 -3.29 -537.262483 2 1 iter: 11 21:44:40 -5.26 -3.49 -537.258580 2 1 iter: 12 21:45:40 -5.41 -3.85 -537.252315 3 1 iter: 13 21:46:41 -5.71 -3.50 -537.253917 2 1 iter: 14 21:47:41 -5.84 -3.64 -537.254038 2 1 iter: 15 21:48:41 -6.06 -3.62 -537.258434 2 1 iter: 16 21:49:41 -6.71 -4.21 -537.258021 2 1 iter: 17 21:50:41 -6.77 -4.41 -537.258777 2 1 iter: 18 21:51:41 -6.94 -4.20 -537.258430 2 1 iter: 19 21:52:42 -7.27 -4.51 -537.257620 2 1 iter: 20 21:53:42 -7.67 -4.58 -537.257944 2 1 Converged after 20 iterations. Dipole moment: (-54.906761, -46.030783, -0.310663) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.456881 Potential: -601.795882 External: +0.000000 XC: -398.935782 Entropy (-ST): -1.688831 Local: +24.861254 -------------------------- Free energy: -538.102360 Extrapolated: -537.257944 Dipole-layer corrected work functions: 5.685175, 6.627698 eV Fermi level: -6.15644 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28923 0.52700 0 335 -6.23532 0.45839 0 336 -6.18196 0.37564 0 337 -6.08870 0.22456 1 334 -6.21345 0.42587 1 335 -6.17001 0.35592 1 336 -6.15268 0.32707 1 337 -6.13039 0.29017 No gap Forces in eV/Ang: 0 O 0.00012 -0.04548 -0.32029 1 O -0.00007 -0.00449 0.53337 2 O -0.45072 -0.00003 -0.65570 3 O 0.45068 -0.00004 -0.65569 4 O -0.00126 -0.00617 0.00625 5 O 0.00376 -0.10153 -0.22679 6 O -0.05104 -0.00005 -0.01114 7 O 0.05129 0.00010 -0.01009 8 O 0.01165 -0.04866 0.21990 9 O -0.00662 0.00770 0.04854 10 O 0.05334 0.00021 -0.04214 11 O -0.05465 -0.00011 -0.03695 12 O -0.00494 -0.18957 -0.03648 13 O -0.01346 -0.00156 0.04573 14 O 0.00012 0.04310 -0.32004 15 O -0.00018 0.00585 0.53235 16 O -0.45319 -0.00257 -0.65389 17 O 0.45318 -0.00254 -0.65392 18 O -0.00267 0.00622 0.00649 19 O 0.00398 0.09261 -0.22654 20 O -0.04543 -0.00028 -0.01765 21 O 0.04527 -0.00107 -0.01821 22 O 0.02102 0.03750 0.21409 23 O -0.00479 -0.01159 0.03032 24 O -0.03386 -0.02916 0.04226 25 O 0.03318 -0.02971 0.05251 26 O -0.00667 0.21851 -0.04583 27 O 0.01102 -0.00648 -0.03932 28 O -0.00374 -0.01463 -0.03943 29 O 0.00012 -0.00075 -0.30433 30 O 0.00040 -0.00101 0.50686 31 O -0.45326 0.00258 -0.65416 32 O 0.45326 0.00256 -0.65418 33 O 0.00007 0.00098 0.02367 34 O 0.00381 -0.00633 0.70410 35 O -0.04393 -0.00274 -0.02057 36 O 0.04369 -0.00206 -0.02138 37 O -0.00215 -0.00297 -0.20834 38 O -0.00515 0.00098 0.01098 39 O -0.03319 0.02154 0.04438 40 O 0.03306 0.02276 0.05262 41 O 0.02937 -0.01627 -0.02489 42 O -0.01577 -0.00858 -0.01660 43 O -0.00000 -0.00105 1.41066 44 O 0.00006 0.00197 1.40889 45 O 0.00002 0.00036 1.40697 46 Ru 0.00005 -0.00094 1.59491 47 Ru 0.00018 0.00117 -2.39354 48 Ru -0.00003 0.01291 0.41013 49 Ru -0.00109 0.00067 -0.50051 50 Ru -0.00106 -0.00910 0.03771 51 Ru -0.00233 -0.00323 -0.01830 52 Ru 0.00502 0.04704 0.02210 53 Ti 0.00444 0.00038 0.00368 54 Ru 0.00005 0.00071 1.59462 55 Ru -0.00017 0.00201 -2.37897 56 Ru 0.00053 -0.02438 0.41960 57 Ru -0.00081 0.06209 -0.26222 58 Ru -0.00088 0.00494 0.04410 59 Ru -0.00392 -0.00238 0.01851 60 Ru -0.00227 -0.04475 0.01939 61 Ru 0.00017 0.00020 1.59522 62 Ru -0.00017 -0.00330 -2.38209 63 Ru -0.00135 0.00246 0.43908 64 Ru -0.00060 -0.05846 -0.26170 65 Ru -0.00228 -0.00279 -0.11071 66 Ru -0.00340 0.00307 0.02169 67 Ru -0.00996 -0.00184 0.04019 68 O -0.00357 -0.00355 0.11804 69 O -0.00236 -0.00732 0.03384 70 O 0.00055 0.00554 0.03518 71 O 0.00749 -0.00313 0.08946 72 Ti -0.00175 0.15412 -0.06711 73 Ti -0.00953 -0.19023 -0.06376 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197445 -0.006179 20.183252 ( 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 -0.005114 0.092356 23.345445 ( 0.0000, 0.0000, 0.0000) 9 O 3.198151 -0.008147 22.747620 ( 0.0000, 0.0000, 0.0000) 10 O 1.256743 1.552386 21.381541 ( 0.0000, 0.0000, 0.0000) 11 O 5.137913 1.552464 21.379275 ( 0.0000, 0.0000, 0.0000) 12 O -0.001902 -0.044632 25.865634 ( 0.0000, 0.0000, 0.0000) 13 O 4.416701 1.550855 24.636323 ( 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 3.197583 3.111519 20.185112 ( 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 -0.005355 3.007580 23.345702 ( 0.0000, 0.0000, 0.0000) 23 O 3.198498 3.111742 22.741493 ( 0.0000, 0.0000, 0.0000) 24 O 1.231602 4.663589 21.437910 ( 0.0000, 0.0000, 0.0000) 25 O 5.162833 4.664635 21.435807 ( 0.0000, 0.0000, 0.0000) 26 O -0.000865 3.144727 25.865573 ( 0.0000, 0.0000, 0.0000) 27 O 4.434165 4.665925 24.643164 ( 0.0000, 0.0000, 0.0000) 28 O 1.949856 4.661736 24.636902 ( 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 3.196939 6.216582 20.186820 ( 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 -0.002874 6.215505 23.606106 ( 0.0000, 0.0000, 0.0000) 38 O 3.197180 6.214569 22.735181 ( 0.0000, 0.0000, 0.0000) 39 O 1.231997 7.766881 21.437852 ( 0.0000, 0.0000, 0.0000) 40 O 5.162540 7.766159 21.435773 ( 0.0000, 0.0000, 0.0000) 41 O 4.433972 7.762163 24.650133 ( 0.0000, 0.0000, 0.0000) 42 O 1.951875 7.765317 24.648134 ( 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 -0.000595 0.015056 21.352943 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197583 1.551302 21.470492 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194679 0.003214 24.859855 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.001907 1.549634 24.934914 ( 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 -0.000656 3.089994 21.352773 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197388 4.657480 21.465094 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194653 3.100319 24.855581 ( 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 -0.000397 6.215906 21.446378 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197448 7.775690 21.466290 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191776 6.215116 24.818557 ( 0.0000, 0.0000, 0.0000) 68 O 3.179888 6.196663 26.519231 ( 0.0000, 0.0000, 0.0000) 69 O 3.192325 3.148820 26.547214 ( 0.0000, 0.0000, 0.0000) 70 O 3.193441 -0.039066 26.551764 ( 0.0000, 0.0000, 0.0000) 71 O 1.976089 1.550194 24.630513 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003712 8.008074 24.468942 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003844 4.417354 24.468864 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:55:53 -2.72 +inf -537.271872 3 1 iter: 2 21:56:54 -3.17 -2.80 -537.683216 3 1 iter: 3 21:57:54 -3.29 -2.27 -537.703233 3 1 iter: 4 21:58:54 -3.75 -2.38 -537.276952 3 1 iter: 5 21:59:54 -4.48 -3.22 -537.272302 2 1 iter: 6 22:00:55 -4.66 -3.55 -537.258336 3 1 iter: 7 22:01:55 -5.29 -3.38 -537.278561 3 1 iter: 8 22:02:55 -5.20 -3.44 -537.276775 2 1 iter: 9 22:03:55 -5.45 -3.35 -537.272901 2 1 iter: 10 22:04:56 -5.57 -3.58 -537.268061 3 1 iter: 11 22:05:56 -5.62 -3.77 -537.270662 2 1 iter: 12 22:06:56 -5.50 -3.59 -537.262067 3 1 iter: 13 22:07:56 -6.05 -4.02 -537.263449 2 1 iter: 14 22:08:56 -6.43 -3.89 -537.264021 2 1 iter: 15 22:09:56 -6.41 -4.26 -537.264408 2 1 iter: 16 22:10:57 -6.53 -4.35 -537.264082 2 1 iter: 17 22:11:57 -6.85 -4.40 -537.265012 2 1 iter: 18 22:12:58 -7.11 -4.52 -537.264801 2 1 iter: 19 22:13:58 -6.98 -4.67 -537.264784 2 1 iter: 20 22:14:58 -7.52 -4.64 -537.265361 2 1 Converged after 20 iterations. Dipole moment: (-54.887531, -45.909938, -0.309842) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.337318 Potential: -600.872263 External: +0.000000 XC: -398.748623 Entropy (-ST): -1.689181 Local: +24.862798 -------------------------- Free energy: -538.109952 Extrapolated: -537.265361 Dipole-layer corrected work functions: 5.683735, 6.623769 eV Fermi level: -6.15375 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28809 0.52869 0 335 -6.23370 0.45991 0 336 -6.17839 0.37419 0 337 -6.08662 0.22547 1 334 -6.21081 0.42594 1 335 -6.16813 0.35725 1 336 -6.15009 0.32723 1 337 -6.12751 0.28985 No gap Forces in eV/Ang: 0 O 0.00009 -0.04245 -0.31891 1 O -0.00004 -0.00478 0.53527 2 O -0.45030 -0.00006 -0.65448 3 O 0.45028 -0.00006 -0.65446 4 O -0.00101 -0.01777 -0.00726 5 O 0.00307 -0.10142 -0.19528 6 O -0.05146 -0.00009 -0.01004 7 O 0.05162 0.00000 -0.00937 8 O 0.02828 -0.08545 0.22204 9 O -0.00522 0.02278 0.04958 10 O 0.00545 0.00029 0.00926 11 O -0.00897 -0.00005 0.01258 12 O -0.00608 -0.15944 -0.02323 13 O -0.01883 0.00032 0.05422 14 O 0.00010 0.03999 -0.31874 15 O -0.00010 0.00629 0.53416 16 O -0.45246 -0.00251 -0.65242 17 O 0.45246 -0.00250 -0.65243 18 O -0.00178 0.01821 -0.00540 19 O 0.00309 0.09162 -0.19578 20 O -0.04640 -0.00004 -0.01463 21 O 0.04619 -0.00071 -0.01541 22 O 0.02749 0.08653 0.20542 23 O -0.00477 -0.02178 0.03357 24 O -0.02679 -0.03427 0.02994 25 O 0.02867 -0.03566 0.04070 26 O -0.00814 0.16588 -0.03080 27 O 0.04442 0.01616 -0.03666 28 O -0.01436 0.00701 -0.03589 29 O 0.00009 -0.00094 -0.30369 30 O 0.00038 -0.00110 0.50940 31 O -0.45252 0.00255 -0.65270 32 O 0.45253 0.00253 -0.65270 33 O 0.00118 0.00108 0.01916 34 O 0.00314 -0.00677 0.69472 35 O -0.04478 -0.00291 -0.01766 36 O 0.04451 -0.00229 -0.01861 37 O -0.00263 -0.00325 -0.12682 38 O -0.00594 0.00009 0.00152 39 O -0.02669 0.02493 0.03271 40 O 0.02805 0.02657 0.04230 41 O 0.04907 -0.04715 -0.01180 42 O -0.03414 -0.03851 -0.00880 43 O 0.00001 -0.00077 1.41539 44 O 0.00006 0.00169 1.41356 45 O 0.00003 0.00037 1.41069 46 Ru 0.00004 -0.00066 1.59615 47 Ru 0.00011 0.00125 -2.38458 48 Ru -0.00011 0.01426 0.42245 49 Ru -0.00080 0.00079 -0.48707 50 Ru 0.00045 -0.03090 -0.01038 51 Ru -0.00145 -0.00289 -0.04233 52 Ru 0.00295 -0.00352 0.02358 53 Ti 0.00089 0.00312 -0.01291 54 Ru 0.00004 0.00045 1.59594 55 Ru -0.00020 0.00272 -2.36849 56 Ru 0.00024 -0.02624 0.43146 57 Ru -0.00054 0.05723 -0.25451 58 Ru 0.00077 0.02705 -0.00283 59 Ru -0.00297 -0.00207 0.01707 60 Ru -0.00499 0.00130 0.02358 61 Ru 0.00015 0.00018 1.59581 62 Ru -0.00021 -0.00412 -2.37179 63 Ru -0.00126 0.00283 0.45110 64 Ru -0.00044 -0.05332 -0.25388 65 Ru -0.00089 -0.00251 -0.09944 66 Ru -0.00260 0.00355 0.01953 67 Ru -0.00339 -0.00930 0.03586 68 O 0.00070 -0.00241 0.09307 69 O 0.00061 -0.00427 0.02715 70 O 0.00316 0.00249 0.02775 71 O 0.00096 -0.00412 0.08430 72 Ti 0.00166 0.23884 -0.10563 73 Ti -0.00554 -0.27936 -0.09503 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197348 -0.006348 20.184331 ( 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 -0.004002 0.099773 23.354164 ( 0.0000, 0.0000, 0.0000) 9 O 3.197653 -0.007992 22.751120 ( 0.0000, 0.0000, 0.0000) 10 O 1.260911 1.552315 21.377715 ( 0.0000, 0.0000, 0.0000) 11 O 5.133544 1.552429 21.375716 ( 0.0000, 0.0000, 0.0000) 12 O -0.002293 -0.055161 25.865319 ( 0.0000, 0.0000, 0.0000) 13 O 4.417564 1.550691 24.638675 ( 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 3.197367 3.111660 20.186181 ( 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 -0.004093 2.999867 23.354164 ( 0.0000, 0.0000, 0.0000) 23 O 3.198093 3.111281 22.743603 ( 0.0000, 0.0000, 0.0000) 24 O 1.229760 4.661824 21.440793 ( 0.0000, 0.0000, 0.0000) 25 O 5.164504 4.662811 21.439243 ( 0.0000, 0.0000, 0.0000) 26 O -0.001372 3.155462 25.864794 ( 0.0000, 0.0000, 0.0000) 27 O 4.431997 4.664435 24.640525 ( 0.0000, 0.0000, 0.0000) 28 O 1.952042 4.659643 24.633939 ( 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 3.196933 6.216631 20.188778 ( 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 -0.003165 6.214920 23.588233 ( 0.0000, 0.0000, 0.0000) 38 O 3.196788 6.214696 22.735669 ( 0.0000, 0.0000, 0.0000) 39 O 1.230219 7.768059 21.440828 ( 0.0000, 0.0000, 0.0000) 40 O 5.164186 7.767399 21.439204 ( 0.0000, 0.0000, 0.0000) 41 O 4.432875 7.762455 24.648073 ( 0.0000, 0.0000, 0.0000) 42 O 1.953638 7.766097 24.646749 ( 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 -0.000701 0.017805 21.356184 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197371 1.551056 21.471170 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195076 0.004370 24.862072 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.001708 1.549172 24.943922 ( 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 -0.000754 3.086819 21.356073 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197104 4.657088 21.467253 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194691 3.099310 24.857725 ( 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 -0.000556 6.215703 21.442773 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197203 7.776196 21.468724 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191115 6.214946 24.825674 ( 0.0000, 0.0000, 0.0000) 68 O 3.179532 6.196592 26.527406 ( 0.0000, 0.0000, 0.0000) 69 O 3.192107 3.148631 26.549363 ( 0.0000, 0.0000, 0.0000) 70 O 3.193454 -0.039079 26.554059 ( 0.0000, 0.0000, 0.0000) 71 O 1.975154 1.550104 24.636512 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003930 8.006069 24.463777 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004464 4.418027 24.463493 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:17:10 -2.39 +inf -539.023683 3 1 iter: 2 22:18:11 -0.84 -1.91 -714.118990 36 1 iter: 3 22:19:11 -1.46 -1.03 -548.843926 36 1 iter: 4 22:20:12 -1.48 -1.62 -538.744904 3 1 iter: 5 22:21:12 -2.09 -2.05 -537.927048 4 1 iter: 6 22:22:13 -2.58 -2.27 -537.764261 4 1 iter: 7 22:23:13 -2.31 -2.41 -537.626854 3 1 iter: 8 22:24:13 -2.95 -2.22 -537.441216 4 1 iter: 9 22:25:14 -3.36 -2.75 -537.325318 3 1 iter: 10 22:26:14 -3.53 -3.02 -537.290399 3 1 iter: 11 22:27:15 -3.86 -3.26 -537.302893 3 1 iter: 12 22:28:15 -4.10 -3.17 -537.324161 3 1 iter: 13 22:29:15 -4.12 -2.95 -537.289841 3 1 iter: 14 22:30:16 -4.24 -3.19 -537.272725 2 1 iter: 15 22:31:16 -4.54 -3.62 -537.278613 2 1 iter: 16 22:32:18 -4.74 -3.42 -537.266283 2 1 iter: 17 22:33:18 -5.08 -3.41 -537.270734 2 1 iter: 18 22:34:18 -5.15 -3.57 -537.266962 2 1 iter: 19 22:35:19 -5.65 -3.70 -537.270467 2 1 iter: 20 22:36:19 -5.81 -3.93 -537.271111 2 1 iter: 21 22:37:20 -6.02 -4.22 -537.271923 2 1 iter: 22 22:38:20 -6.29 -4.23 -537.270605 2 1 iter: 23 22:39:20 -6.56 -4.28 -537.271537 2 1 iter: 24 22:40:21 -6.76 -4.23 -537.270219 2 1 iter: 25 22:41:21 -6.59 -4.12 -537.271385 2 1 iter: 26 22:42:22 -6.82 -4.52 -537.271221 2 1 iter: 27 22:43:22 -7.35 -4.86 -537.271745 2 1 iter: 28 22:44:22 -7.70 -4.64 -537.271491 2 1 Converged after 28 iterations. Dipole moment: (-54.919176, -45.487281, -0.307423) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.092462 Potential: -599.818301 External: +0.000000 XC: -398.560772 Entropy (-ST): -1.691418 Local: +24.860829 -------------------------- Free energy: -538.117200 Extrapolated: -537.271491 Dipole-layer corrected work functions: 5.684693, 6.617387 eV Fermi level: -6.15104 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28789 0.53142 0 335 -6.23055 0.45928 0 336 -6.17518 0.37338 0 337 -6.08428 0.22602 1 334 -6.20774 0.42538 1 335 -6.16515 0.35681 1 336 -6.14763 0.32765 1 337 -6.12569 0.29131 No gap Forces in eV/Ang: 0 O 0.00004 -0.03682 -0.31760 1 O 0.00002 -0.00533 0.53754 2 O -0.45063 -0.00011 -0.65667 3 O 0.45060 -0.00011 -0.65663 4 O -0.00061 -0.02610 -0.02904 5 O 0.00188 -0.10132 -0.16003 6 O -0.05156 -0.00015 -0.00966 7 O 0.05155 -0.00011 -0.00947 8 O 0.02548 -0.10824 0.09342 9 O -0.00121 0.04230 0.04036 10 O -0.04770 0.00158 0.06179 11 O 0.04251 -0.00009 0.06494 12 O -0.00696 -0.09234 0.00154 13 O -0.01963 0.00232 0.06782 14 O 0.00005 0.03425 -0.31750 15 O 0.00002 0.00713 0.53618 16 O -0.45225 -0.00234 -0.65432 17 O 0.45227 -0.00232 -0.65430 18 O -0.00021 0.02526 -0.02433 19 O 0.00181 0.08999 -0.16132 20 O -0.04715 0.00007 -0.01348 21 O 0.04686 -0.00044 -0.01444 22 O 0.01302 0.11240 0.05397 23 O -0.00410 -0.03447 0.04367 24 O -0.00479 -0.03680 0.00294 25 O 0.00711 -0.04025 0.01212 26 O -0.00893 0.08844 0.00093 27 O 0.07361 0.04405 -0.01506 28 O -0.02264 0.03381 -0.02313 29 O 0.00002 -0.00124 -0.30523 30 O 0.00035 -0.00124 0.51332 31 O -0.45229 0.00241 -0.65462 32 O 0.45233 0.00239 -0.65459 33 O 0.00253 0.00092 0.00726 34 O 0.00216 -0.00727 0.67671 35 O -0.04531 -0.00294 -0.01674 36 O 0.04498 -0.00241 -0.01783 37 O 0.01846 0.00251 -0.07839 38 O -0.00594 -0.00052 -0.00396 39 O -0.00583 0.02806 0.00609 40 O 0.00659 0.02943 0.01466 41 O 0.05360 -0.07281 0.00776 42 O -0.04147 -0.06717 0.00186 43 O 0.00003 -0.00051 1.41262 44 O 0.00006 0.00143 1.41067 45 O 0.00004 0.00037 1.40682 46 Ru 0.00003 -0.00014 1.59439 47 Ru 0.00002 0.00141 -2.38965 48 Ru -0.00032 0.01420 0.42891 49 Ru -0.00027 0.00126 -0.47592 50 Ru 0.00244 -0.04902 -0.04210 51 Ru -0.00090 -0.00078 -0.04999 52 Ru -0.00087 -0.05540 -0.00581 53 Ti -0.00301 -0.00988 -0.02201 54 Ru 0.00002 -0.00004 1.59428 55 Ru -0.00025 0.00356 -2.37165 56 Ru -0.00026 -0.02696 0.43757 57 Ru -0.00007 0.05249 -0.25301 58 Ru 0.00284 0.04585 -0.03997 59 Ru -0.00172 -0.00001 0.02309 60 Ru -0.00574 0.04436 -0.00307 61 Ru 0.00010 0.00015 1.59302 62 Ru -0.00027 -0.00516 -2.37527 63 Ru -0.00112 0.00340 0.45989 64 Ru -0.00008 -0.04838 -0.25236 65 Ru 0.00101 -0.00364 -0.04464 66 Ru -0.00161 0.00052 0.02491 67 Ru 0.00690 -0.01750 0.02232 68 O 0.00903 0.00259 0.02258 69 O 0.00400 -0.00039 0.03402 70 O 0.00552 0.00128 0.02955 71 O -0.00740 -0.00186 0.06099 72 Ti 0.00747 0.24652 -0.09382 73 Ti 0.00332 -0.27637 -0.07491 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197304 -0.006857 20.184156 ( 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 -0.003140 0.100635 23.358169 ( 0.0000, 0.0000, 0.0000) 9 O 3.197466 -0.007142 22.752954 ( 0.0000, 0.0000, 0.0000) 10 O 1.261446 1.552316 21.377535 ( 0.0000, 0.0000, 0.0000) 11 O 5.132844 1.552412 21.375680 ( 0.0000, 0.0000, 0.0000) 12 O -0.002556 -0.059712 25.865397 ( 0.0000, 0.0000, 0.0000) 13 O 4.417546 1.550673 24.640711 ( 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 3.197292 3.112144 20.186086 ( 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 -0.003405 2.999023 23.357417 ( 0.0000, 0.0000, 0.0000) 23 O 3.197881 3.110474 22.745049 ( 0.0000, 0.0000, 0.0000) 24 O 1.229102 4.660581 21.441791 ( 0.0000, 0.0000, 0.0000) 25 O 5.165146 4.661486 21.440596 ( 0.0000, 0.0000, 0.0000) 26 O -0.001700 3.160107 25.864711 ( 0.0000, 0.0000, 0.0000) 27 O 4.432305 4.664704 24.639294 ( 0.0000, 0.0000, 0.0000) 28 O 1.952648 4.659537 24.632449 ( 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 3.196976 6.216664 20.189567 ( 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 6.214754 23.580180 ( 0.0000, 0.0000, 0.0000) 38 O 3.196551 6.214732 22.735717 ( 0.0000, 0.0000, 0.0000) 39 O 1.229566 7.768949 21.441912 ( 0.0000, 0.0000, 0.0000) 40 O 5.164809 7.768334 21.440598 ( 0.0000, 0.0000, 0.0000) 41 O 4.433165 7.761251 24.647453 ( 0.0000, 0.0000, 0.0000) 42 O 1.953765 7.765160 24.646243 ( 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 -0.000694 0.017991 21.356696 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197282 1.550964 21.470531 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195194 0.003519 24.862765 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.001706 1.548764 24.946861 ( 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 -0.000736 3.086432 21.356638 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196976 4.656975 21.468448 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194604 3.100000 24.858433 ( 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 -0.000592 6.215569 21.441021 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197092 7.776351 21.470047 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191015 6.214575 24.828647 ( 0.0000, 0.0000, 0.0000) 68 O 3.179587 6.196608 26.530496 ( 0.0000, 0.0000, 0.0000) 69 O 3.192103 3.148532 26.550681 ( 0.0000, 0.0000, 0.0000) 70 O 3.193561 -0.039024 26.555348 ( 0.0000, 0.0000, 0.0000) 71 O 1.974642 1.550036 24.639609 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003875 8.008609 24.460806 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004608 4.414551 24.460781 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:46:34 -3.12 +inf -537.374244 3 1 iter: 2 22:47:35 -2.16 -2.44 -553.195683 3 1 iter: 3 22:48:35 -2.39 -1.52 -537.580233 4 1 iter: 4 22:49:36 -3.07 -2.58 -537.393056 4 1 iter: 5 22:50:36 -3.53 -2.72 -537.317260 3 1 iter: 6 22:51:36 -3.81 -3.12 -537.277798 3 1 iter: 7 22:52:37 -4.26 -3.71 -537.270748 2 1 iter: 8 22:53:37 -4.91 -3.54 -537.284605 3 1 iter: 9 22:54:37 -4.99 -3.48 -537.274484 2 1 iter: 10 22:55:37 -5.22 -3.83 -537.281141 2 1 iter: 11 22:56:38 -5.31 -3.58 -537.272331 3 1 iter: 12 22:57:38 -5.71 -3.94 -537.273123 2 1 iter: 13 22:58:38 -5.90 -3.98 -537.271916 2 1 iter: 14 22:59:38 -6.22 -4.00 -537.274598 2 1 iter: 15 23:00:39 -6.61 -4.58 -537.274676 2 1 iter: 16 23:01:39 -7.04 -4.55 -537.274272 2 1 iter: 17 23:02:40 -7.21 -4.56 -537.274765 2 1 iter: 18 23:03:40 -7.28 -4.60 -537.274711 2 1 iter: 19 23:04:41 -7.58 -4.83 -537.274440 2 1 Converged after 19 iterations. Dipole moment: (-54.984949, -45.099718, -0.307673) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.944714 Potential: -599.691542 External: +0.000000 XC: -398.544808 Entropy (-ST): -1.692546 Local: +24.863469 -------------------------- Free energy: -538.120713 Extrapolated: -537.274440 Dipole-layer corrected work functions: 5.684663, 6.618115 eV Fermi level: -6.15139 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28844 0.53164 0 335 -6.23065 0.45893 0 336 -6.17547 0.37328 0 337 -6.08467 0.22609 1 334 -6.20779 0.42492 1 335 -6.16523 0.35637 1 336 -6.14813 0.32790 1 337 -6.12671 0.29240 No gap Forces in eV/Ang: 0 O 0.00002 -0.03300 -0.31758 1 O 0.00004 -0.00564 0.53682 2 O -0.45181 -0.00014 -0.65514 3 O 0.45178 -0.00014 -0.65509 4 O -0.00038 -0.02450 -0.02533 5 O 0.00114 -0.10155 -0.15231 6 O -0.05223 -0.00012 -0.00999 7 O 0.05214 -0.00011 -0.01002 8 O 0.00892 -0.02544 -0.04553 9 O 0.00057 0.04226 0.02264 10 O -0.05636 -0.00020 0.06702 11 O 0.05320 -0.00171 0.07125 12 O -0.00825 -0.02016 0.01709 13 O -0.00145 0.00182 0.07472 14 O 0.00002 0.03021 -0.31747 15 O 0.00005 0.00759 0.53535 16 O -0.45318 -0.00227 -0.65273 17 O 0.45322 -0.00225 -0.65269 18 O 0.00047 0.02119 -0.02043 19 O 0.00116 0.08935 -0.15442 20 O -0.04771 0.00028 -0.01355 21 O 0.04744 -0.00015 -0.01464 22 O 0.00316 0.01846 -0.05660 23 O -0.00293 -0.03708 0.03914 24 O 0.01237 -0.02825 -0.01523 25 O -0.01011 -0.03297 -0.00690 26 O -0.00802 0.02770 0.01922 27 O 0.05728 0.04991 -0.00124 28 O -0.02291 0.04336 -0.01465 29 O -0.00000 -0.00122 -0.30551 30 O 0.00032 -0.00129 0.51475 31 O -0.45320 0.00235 -0.65303 32 O 0.45326 0.00233 -0.65300 33 O 0.00272 0.00025 0.00735 34 O 0.00141 -0.00768 0.66691 35 O -0.04579 -0.00316 -0.01696 36 O 0.04546 -0.00270 -0.01816 37 O 0.00355 0.00436 0.01548 38 O -0.00502 0.00019 -0.01297 39 O 0.01011 0.02168 -0.01063 40 O -0.00946 0.02361 -0.00295 41 O 0.04246 -0.06889 0.01602 42 O -0.03426 -0.07203 0.00719 43 O 0.00003 -0.00049 1.41170 44 O 0.00005 0.00141 1.40973 45 O 0.00006 0.00036 1.40576 46 Ru 0.00002 0.00026 1.59659 47 Ru 0.00000 0.00141 -2.39114 48 Ru -0.00035 0.01147 0.42672 49 Ru -0.00012 0.00173 -0.47519 50 Ru 0.00165 -0.03097 -0.04188 51 Ru -0.00006 0.00017 -0.02829 52 Ru -0.00274 -0.06322 0.00079 53 Ti -0.00517 -0.01467 0.01573 54 Ru 0.00002 -0.00046 1.59649 55 Ru -0.00027 0.00359 -2.37257 56 Ru -0.00032 -0.02461 0.43581 57 Ru 0.00006 0.05449 -0.25618 58 Ru 0.00162 0.02849 -0.04716 59 Ru -0.00005 -0.00365 0.01879 60 Ru -0.00140 0.04590 0.00706 61 Ru 0.00007 0.00017 1.59438 62 Ru -0.00030 -0.00524 -2.37638 63 Ru -0.00092 0.00365 0.46490 64 Ru 0.00008 -0.05054 -0.25541 65 Ru 0.00143 -0.00403 -0.00204 66 Ru -0.00013 0.00380 0.01957 67 Ru 0.01326 -0.01958 0.01310 68 O 0.01125 -0.00246 -0.00569 69 O 0.00512 0.00219 0.01173 70 O 0.00574 0.00051 0.00621 71 O -0.02063 -0.00194 0.05958 72 Ti 0.00973 0.10419 -0.03874 73 Ti 0.00873 -0.12629 -0.01810 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197293 -0.007518 20.183447 ( 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 -0.002719 0.099564 23.357514 ( 0.0000, 0.0000, 0.0000) 9 O 3.197469 -0.006030 22.753719 ( 0.0000, 0.0000, 0.0000) 10 O 1.259832 1.552314 21.379502 ( 0.0000, 0.0000, 0.0000) 11 O 5.134352 1.552370 21.377743 ( 0.0000, 0.0000, 0.0000) 12 O -0.002768 -0.060023 25.866217 ( 0.0000, 0.0000, 0.0000) 13 O 4.417412 1.550723 24.642513 ( 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 3.197300 3.112741 20.185516 ( 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 -0.003172 3.000046 23.356312 ( 0.0000, 0.0000, 0.0000) 23 O 3.197791 3.109541 22.746170 ( 0.0000, 0.0000, 0.0000) 24 O 1.229336 4.659763 21.441487 ( 0.0000, 0.0000, 0.0000) 25 O 5.164980 4.660554 21.440526 ( 0.0000, 0.0000, 0.0000) 26 O -0.001913 3.160654 25.865549 ( 0.0000, 0.0000, 0.0000) 27 O 4.433802 4.666124 24.639287 ( 0.0000, 0.0000, 0.0000) 28 O 1.952203 4.660753 24.632151 ( 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 3.197046 6.216677 20.189744 ( 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 -0.002711 6.214855 23.580728 ( 0.0000, 0.0000, 0.0000) 38 O 3.196413 6.214725 22.735407 ( 0.0000, 0.0000, 0.0000) 39 O 1.229750 7.769574 21.441721 ( 0.0000, 0.0000, 0.0000) 40 O 5.164650 7.769008 21.440622 ( 0.0000, 0.0000, 0.0000) 41 O 4.434198 7.759233 24.648019 ( 0.0000, 0.0000, 0.0000) 42 O 1.952943 7.763135 24.646575 ( 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 -0.000643 0.017120 21.355243 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197276 1.550971 21.469665 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195127 0.001465 24.862816 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.001830 1.548420 24.948633 ( 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 -0.000682 3.087238 21.355128 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196962 4.656937 21.469026 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194529 3.101628 24.858623 ( 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 -0.000558 6.215468 21.440944 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197077 7.776393 21.470646 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191330 6.214071 24.829219 ( 0.0000, 0.0000, 0.0000) 68 O 3.179872 6.196568 26.530319 ( 0.0000, 0.0000, 0.0000) 69 O 3.192240 3.148690 26.551039 ( 0.0000, 0.0000, 0.0000) 70 O 3.193718 -0.039126 26.555558 ( 0.0000, 0.0000, 0.0000) 71 O 1.974125 1.549974 24.641038 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003628 8.012698 24.457979 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004405 4.409795 24.458513 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:06:52 -3.33 +inf -537.312718 3 1 iter: 2 23:07:53 -3.43 -3.12 -537.881605 3 1 iter: 3 23:08:53 -3.58 -2.11 -537.328654 3 1 iter: 4 23:09:54 -4.35 -2.87 -537.292766 3 1 iter: 5 23:10:54 -5.21 -3.43 -537.287189 3 1 iter: 6 23:11:55 -5.42 -3.54 -537.273569 3 1 iter: 7 23:12:55 -6.01 -3.60 -537.274126 2 1 iter: 8 23:13:56 -5.90 -3.72 -537.279752 2 1 iter: 9 23:14:56 -5.87 -3.90 -537.280980 2 1 iter: 10 23:15:56 -5.92 -3.76 -537.276618 2 1 iter: 11 23:16:57 -6.34 -4.26 -537.277211 2 1 iter: 12 23:17:57 -6.59 -4.34 -537.276428 2 1 iter: 13 23:18:58 -6.61 -4.11 -537.276895 2 1 iter: 14 23:19:58 -6.93 -4.52 -537.276921 2 1 iter: 15 23:20:58 -7.51 -4.77 -537.277351 2 1 Converged after 15 iterations. Dipole moment: (-55.025410, -44.872722, -0.308785) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.291422 Potential: -599.977227 External: +0.000000 XC: -398.610477 Entropy (-ST): -1.691391 Local: +24.864627 -------------------------- Free energy: -538.123046 Extrapolated: -537.277351 Dipole-layer corrected work functions: 5.684318, 6.621144 eV Fermi level: -6.15273 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28862 0.53039 0 335 -6.23225 0.45930 0 336 -6.17633 0.37248 0 337 -6.08615 0.22628 1 334 -6.20941 0.42534 1 335 -6.16658 0.35638 1 336 -6.14944 0.32784 1 337 -6.12779 0.29198 No gap Forces in eV/Ang: 0 O 0.00004 -0.03183 -0.31663 1 O 0.00004 -0.00591 0.53639 2 O -0.45140 -0.00003 -0.65507 3 O 0.45136 -0.00003 -0.65502 4 O -0.00039 -0.01130 -0.01115 5 O 0.00087 -0.10117 -0.16431 6 O -0.05170 -0.00002 -0.00885 7 O 0.05160 0.00001 -0.00887 8 O 0.00728 0.06612 -0.07537 9 O 0.00037 0.02937 0.01882 10 O -0.02839 -0.00228 0.03444 11 O 0.02998 -0.00264 0.04053 12 O -0.00784 -0.01225 0.01372 13 O 0.00117 -0.00101 0.07636 14 O 0.00003 0.02887 -0.31663 15 O 0.00005 0.00802 0.53484 16 O -0.45273 -0.00239 -0.65265 17 O 0.45278 -0.00237 -0.65264 18 O 0.00028 0.00649 -0.00763 19 O 0.00100 0.08863 -0.16788 20 O -0.04712 0.00028 -0.01430 21 O 0.04689 -0.00012 -0.01538 22 O 0.00352 -0.06445 -0.07883 23 O -0.00203 -0.02904 0.03692 24 O 0.01420 -0.01800 -0.01698 25 O -0.01297 -0.02228 -0.01007 26 O -0.00673 0.01410 0.01562 27 O 0.01751 0.03495 -0.00653 28 O -0.00320 0.03281 -0.01979 29 O -0.00001 -0.00117 -0.30522 30 O 0.00031 -0.00140 0.51581 31 O -0.45277 0.00236 -0.65296 32 O 0.45283 0.00233 -0.65295 33 O 0.00242 -0.00043 0.01360 34 O 0.00104 -0.00808 0.66954 35 O -0.04512 -0.00331 -0.01791 36 O 0.04483 -0.00292 -0.01911 37 O 0.00450 0.00295 -0.02104 38 O -0.00345 0.00199 -0.01700 39 O 0.01256 0.01213 -0.01239 40 O -0.01173 0.01338 -0.00556 41 O 0.02193 -0.04496 0.01045 42 O -0.01491 -0.05553 0.00237 43 O 0.00002 -0.00052 1.41386 44 O 0.00005 0.00167 1.41184 45 O 0.00009 0.00015 1.40853 46 Ru 0.00002 0.00052 1.59595 47 Ru 0.00003 0.00152 -2.38973 48 Ru -0.00042 0.00938 0.42186 49 Ru -0.00009 0.00184 -0.47994 50 Ru 0.00063 -0.01085 -0.02112 51 Ru -0.00035 0.00172 -0.00087 52 Ru -0.00413 -0.02969 0.00593 53 Ti -0.00563 -0.01436 0.01220 54 Ru 0.00002 -0.00058 1.59585 55 Ru -0.00029 0.00313 -2.37125 56 Ru -0.00035 -0.02242 0.43190 57 Ru 0.00006 0.05832 -0.26062 58 Ru 0.00052 0.00801 -0.02640 59 Ru 0.00029 -0.00795 0.01680 60 Ru 0.00110 0.01294 0.01280 61 Ru 0.00006 0.00002 1.59351 62 Ru -0.00030 -0.00491 -2.37487 63 Ru -0.00084 0.00344 0.46717 64 Ru 0.00014 -0.05440 -0.25942 65 Ru 0.00073 -0.00366 0.03105 66 Ru 0.00029 0.00476 0.01546 67 Ru 0.01289 -0.01648 0.00252 68 O 0.00918 -0.00495 0.02042 69 O 0.00366 0.00441 0.00256 70 O 0.00387 -0.00093 -0.00128 71 O -0.01766 -0.00281 0.06261 72 Ti 0.00861 -0.03019 0.04118 73 Ti 0.01060 0.01658 0.05996 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197270 -0.008066 20.183003 ( 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 -0.002262 0.100753 23.357152 ( 0.0000, 0.0000, 0.0000) 9 O 3.197422 -0.004934 22.754839 ( 0.0000, 0.0000, 0.0000) 10 O 1.258982 1.552269 21.380659 ( 0.0000, 0.0000, 0.0000) 11 O 5.135162 1.552301 21.379093 ( 0.0000, 0.0000, 0.0000) 12 O -0.003055 -0.061542 25.866887 ( 0.0000, 0.0000, 0.0000) 13 O 4.417490 1.550711 24.645076 ( 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 3.197286 3.113166 20.185203 ( 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 -0.002864 2.998817 23.355573 ( 0.0000, 0.0000, 0.0000) 23 O 3.197666 3.108510 22.747645 ( 0.0000, 0.0000, 0.0000) 24 O 1.229506 4.658838 21.441344 ( 0.0000, 0.0000, 0.0000) 25 O 5.164845 4.659490 21.440682 ( 0.0000, 0.0000, 0.0000) 26 O -0.002197 3.162320 25.866211 ( 0.0000, 0.0000, 0.0000) 27 O 4.434607 4.667283 24.638878 ( 0.0000, 0.0000, 0.0000) 28 O 1.952192 4.661705 24.631321 ( 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 3.197124 6.216681 20.190288 ( 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 -0.002530 6.214902 23.578419 ( 0.0000, 0.0000, 0.0000) 38 O 3.196240 6.214773 22.735017 ( 0.0000, 0.0000, 0.0000) 39 O 1.229873 7.770231 21.441726 ( 0.0000, 0.0000, 0.0000) 40 O 5.164539 7.769718 21.440905 ( 0.0000, 0.0000, 0.0000) 41 O 4.434979 7.757455 24.648262 ( 0.0000, 0.0000, 0.0000) 42 O 1.952481 7.761217 24.646630 ( 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 -0.000617 0.016767 21.354531 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197243 1.550980 21.469273 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195065 0.000024 24.863161 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.001970 1.547947 24.950198 ( 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 -0.000655 3.087461 21.354304 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196929 4.656729 21.469851 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194513 3.102576 24.859151 ( 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 -0.000546 6.215330 21.441104 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197047 7.776554 21.471488 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191646 6.213502 24.830396 ( 0.0000, 0.0000, 0.0000) 68 O 3.180143 6.196461 26.531358 ( 0.0000, 0.0000, 0.0000) 69 O 3.192349 3.148822 26.551512 ( 0.0000, 0.0000, 0.0000) 70 O 3.193866 -0.039186 26.555906 ( 0.0000, 0.0000, 0.0000) 71 O 1.973420 1.549885 24.643548 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003373 8.014189 24.456628 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004183 4.407580 24.457755 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:23:09 -3.54 +inf -537.397705 3 1 iter: 2 23:24:10 -2.11 -2.40 -556.002967 3 1 iter: 3 23:25:11 -2.35 -1.49 -537.658312 4 1 iter: 4 23:26:11 -3.05 -2.54 -537.453731 4 1 iter: 5 23:27:12 -3.41 -2.63 -537.337397 2 1 iter: 6 23:28:12 -3.75 -3.04 -537.287044 3 1 iter: 7 23:29:13 -4.09 -3.64 -537.271036 3 1 iter: 8 23:30:13 -4.86 -3.50 -537.283246 3 1 iter: 9 23:31:13 -5.14 -3.74 -537.280894 2 1 iter: 10 23:32:13 -5.40 -3.92 -537.281564 2 1 iter: 11 23:33:14 -5.62 -3.78 -537.280195 2 1 iter: 12 23:34:14 -5.78 -4.03 -537.276696 2 1 iter: 13 23:35:15 -6.15 -4.23 -537.276936 2 1 iter: 14 23:36:15 -6.45 -4.26 -537.278275 2 1 iter: 15 23:37:15 -6.63 -4.47 -537.278597 2 1 iter: 16 23:38:16 -6.87 -4.41 -537.277767 2 1 iter: 17 23:39:16 -7.19 -4.83 -537.278003 2 1 iter: 18 23:40:16 -7.30 -4.86 -537.277620 2 1 iter: 19 23:41:17 -7.48 -4.72 -537.277716 2 1 Converged after 19 iterations. Dipole moment: (-55.061599, -44.706216, -0.308230) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.085434 Potential: -599.802642 External: +0.000000 XC: -398.579747 Entropy (-ST): -1.693053 Local: +24.865765 -------------------------- Free energy: -538.124243 Extrapolated: -537.277716 Dipole-layer corrected work functions: 5.684952, 6.620094 eV Fermi level: -6.15252 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28754 0.52944 0 335 -6.23171 0.45882 0 336 -6.17634 0.37285 0 337 -6.08560 0.22578 1 334 -6.20889 0.42487 1 335 -6.16606 0.35586 1 336 -6.14909 0.32761 1 337 -6.12825 0.29307 No gap Forces in eV/Ang: 0 O 0.00002 -0.03070 -0.31732 1 O 0.00005 -0.00605 0.53612 2 O -0.45158 -0.00010 -0.65599 3 O 0.45153 -0.00010 -0.65594 4 O -0.00010 -0.00594 -0.00651 5 O 0.00053 -0.10216 -0.16741 6 O -0.05180 -0.00003 -0.00930 7 O 0.05168 0.00000 -0.00931 8 O 0.00436 0.05472 -0.06224 9 O 0.00004 0.02355 0.01430 10 O -0.01400 -0.00354 0.01546 11 O 0.01689 -0.00373 0.02123 12 O -0.00757 0.00673 0.00302 13 O -0.00364 -0.00174 0.08835 14 O 0.00000 0.02750 -0.31725 15 O 0.00006 0.00807 0.53478 16 O -0.45294 -0.00241 -0.65359 17 O 0.45299 -0.00238 -0.65357 18 O 0.00043 0.00058 -0.00463 19 O 0.00076 0.08904 -0.17291 20 O -0.04737 0.00035 -0.01421 21 O 0.04716 -0.00001 -0.01524 22 O 0.00190 -0.06183 -0.06051 23 O -0.00110 -0.02621 0.03660 24 O 0.01223 -0.01235 -0.01664 25 O -0.01189 -0.01623 -0.01174 26 O -0.00628 -0.00282 0.00533 27 O 0.00688 0.02794 -0.00227 28 O -0.00184 0.02899 -0.01593 29 O -0.00004 -0.00110 -0.30509 30 O 0.00030 -0.00124 0.51735 31 O -0.45295 0.00245 -0.65390 32 O 0.45302 0.00241 -0.65388 33 O 0.00192 -0.00110 0.01457 34 O 0.00077 -0.00844 0.67005 35 O -0.04537 -0.00349 -0.01793 36 O 0.04508 -0.00314 -0.01907 37 O 0.00009 0.00099 -0.01016 38 O -0.00230 0.00262 -0.01796 39 O 0.01031 0.00760 -0.01207 40 O -0.00971 0.00873 -0.00691 41 O 0.01534 -0.02978 0.01478 42 O -0.01064 -0.04248 0.00423 43 O 0.00001 -0.00076 1.41197 44 O 0.00005 0.00180 1.41000 45 O 0.00011 0.00027 1.40697 46 Ru 0.00002 0.00059 1.59523 47 Ru 0.00004 0.00132 -2.39299 48 Ru -0.00049 0.00650 0.42114 49 Ru -0.00001 0.00161 -0.48583 50 Ru 0.00080 -0.00389 -0.00586 51 Ru 0.00031 0.00148 0.02350 52 Ru -0.00466 -0.01008 -0.01229 53 Ti -0.00507 -0.01527 0.01303 54 Ru 0.00001 -0.00081 1.59512 55 Ru -0.00031 0.00304 -2.37449 56 Ru -0.00040 -0.01982 0.43146 57 Ru 0.00012 0.06319 -0.26358 58 Ru 0.00052 0.00045 -0.00873 59 Ru 0.00008 -0.00946 0.00709 60 Ru 0.00151 -0.00836 -0.00919 61 Ru 0.00004 0.00018 1.59249 62 Ru -0.00032 -0.00463 -2.37833 63 Ru -0.00073 0.00348 0.47178 64 Ru 0.00022 -0.05888 -0.26201 65 Ru 0.00094 -0.00266 0.03847 66 Ru 0.00030 0.00407 0.00267 67 Ru 0.01338 -0.01241 -0.00324 68 O 0.00978 -0.00689 0.01966 69 O 0.00338 0.00689 0.01119 70 O 0.00335 -0.00326 0.00476 71 O -0.00884 -0.00264 0.07060 72 Ti 0.00783 -0.06498 0.04449 73 Ti 0.00936 0.05121 0.05982 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197227 -0.009226 20.182014 ( 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 -0.001320 0.103308 23.356082 ( 0.0000, 0.0000, 0.0000) 9 O 3.197322 -0.002318 22.757280 ( 0.0000, 0.0000, 0.0000) 10 O 1.257234 1.552095 21.382956 ( 0.0000, 0.0000, 0.0000) 11 O 5.136910 1.552076 21.381890 ( 0.0000, 0.0000, 0.0000) 12 O -0.003777 -0.064277 25.867949 ( 0.0000, 0.0000, 0.0000) 13 O 4.417478 1.550649 24.652301 ( 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 3.197269 3.113968 20.184482 ( 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 -0.002242 2.995832 23.353827 ( 0.0000, 0.0000, 0.0000) 23 O 3.197412 3.105927 22.751304 ( 0.0000, 0.0000, 0.0000) 24 O 1.230036 4.656816 21.440745 ( 0.0000, 0.0000, 0.0000) 25 O 5.164382 4.657118 21.440751 ( 0.0000, 0.0000, 0.0000) 26 O -0.002887 3.165469 25.867314 ( 0.0000, 0.0000, 0.0000) 27 O 4.436307 4.670028 24.638018 ( 0.0000, 0.0000, 0.0000) 28 O 1.952082 4.664108 24.629340 ( 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 6.216656 20.191677 ( 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 -0.002245 6.214988 23.573373 ( 0.0000, 0.0000, 0.0000) 38 O 3.195864 6.214928 22.733881 ( 0.0000, 0.0000, 0.0000) 39 O 1.230264 7.771644 21.441515 ( 0.0000, 0.0000, 0.0000) 40 O 5.164183 7.771256 21.441332 ( 0.0000, 0.0000, 0.0000) 41 O 4.436853 7.753537 24.649043 ( 0.0000, 0.0000, 0.0000) 42 O 1.951330 7.756743 24.646782 ( 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 -0.000544 0.015967 21.353375 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197195 1.551014 21.469243 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194843 -0.002699 24.863254 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.002340 1.546686 24.952378 ( 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 -0.000589 3.087921 21.352910 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196860 4.656097 21.471438 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194509 3.103913 24.859596 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000496 6.215018 21.442112 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196994 7.776951 21.472968 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192553 6.212177 24.832612 ( 0.0000, 0.0000, 0.0000) 68 O 3.180901 6.196076 26.533690 ( 0.0000, 0.0000, 0.0000) 69 O 3.192629 3.149197 26.552885 ( 0.0000, 0.0000, 0.0000) 70 O 3.194224 -0.039337 26.556853 ( 0.0000, 0.0000, 0.0000) 71 O 1.971978 1.549659 24.650228 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002717 8.015683 24.455197 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003586 4.404313 24.457762 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:43:28 -3.08 +inf -537.266854 3 1 iter: 2 23:44:29 -3.38 -3.13 -537.860564 3 1 iter: 3 23:45:29 -3.70 -2.28 -537.307090 3 1 iter: 4 23:46:30 -4.33 -2.95 -537.287861 3 1 iter: 5 23:47:31 -4.92 -3.50 -537.280900 2 1 iter: 6 23:48:31 -5.31 -3.71 -537.276858 2 1 iter: 7 23:49:31 -5.61 -3.66 -537.291606 3 1 iter: 8 23:50:32 -5.59 -3.47 -537.280908 3 1 iter: 9 23:51:32 -5.50 -3.84 -537.280021 2 1 iter: 10 23:52:33 -5.86 -3.94 -537.280123 2 1 iter: 11 23:53:33 -6.12 -3.97 -537.281340 2 1 iter: 12 23:54:34 -6.20 -3.93 -537.277646 2 1 iter: 13 23:55:34 -6.57 -4.00 -537.278755 2 1 iter: 14 23:56:35 -6.56 -4.39 -537.278680 2 1 iter: 15 23:57:35 -7.23 -4.52 -537.278718 2 1 iter: 16 23:58:36 -7.24 -4.42 -537.278993 2 1 iter: 17 23:59:36 -7.36 -4.55 -537.279380 2 1 iter: 18 00:00:36 -7.83 -4.62 -537.278741 2 1 Converged after 18 iterations. Dipole moment: (-55.126437, -44.438460, -0.309312) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.469595 Potential: -599.304356 External: +0.000000 XC: -398.471507 Entropy (-ST): -1.694486 Local: +24.874770 -------------------------- Free energy: -538.125984 Extrapolated: -537.278741 Dipole-layer corrected work functions: 5.684940, 6.623366 eV Fermi level: -6.15415 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28749 0.52760 0 335 -6.23333 0.45881 0 336 -6.17809 0.37305 0 337 -6.08697 0.22538 1 334 -6.20990 0.42391 1 335 -6.16736 0.35531 1 336 -6.15036 0.32701 1 337 -6.13060 0.29425 No gap Forces in eV/Ang: 0 O 0.00004 -0.02900 -0.31773 1 O 0.00007 -0.00702 0.53564 2 O -0.45178 -0.00009 -0.65564 3 O 0.45170 -0.00008 -0.65558 4 O 0.00097 0.01225 0.01235 5 O -0.00044 -0.10172 -0.17527 6 O -0.05139 0.00002 -0.00897 7 O 0.05127 0.00005 -0.00908 8 O -0.00310 0.02773 -0.01631 9 O -0.00019 0.00019 0.00654 10 O 0.02013 -0.00536 -0.02636 11 O -0.01605 -0.00579 -0.02137 12 O -0.00560 0.03555 -0.00899 13 O -0.02344 -0.00158 0.12282 14 O 0.00001 0.02526 -0.31756 15 O 0.00009 0.00892 0.53460 16 O -0.45315 -0.00257 -0.65312 17 O 0.45322 -0.00252 -0.65314 18 O 0.00096 -0.01669 0.00940 19 O 0.00003 0.08675 -0.18446 20 O -0.04751 0.00055 -0.01546 21 O 0.04739 0.00033 -0.01647 22 O -0.00332 -0.05137 -0.00801 23 O 0.00235 -0.01006 0.02745 24 O 0.00767 0.00250 -0.01451 25 O -0.00902 0.00161 -0.01391 26 O -0.00445 -0.03545 -0.00547 27 O -0.01064 0.01011 0.00112 28 O 0.00492 0.02544 -0.00798 29 O -0.00006 -0.00094 -0.30591 30 O 0.00028 -0.00104 0.51998 31 O -0.45319 0.00257 -0.65340 32 O 0.45326 0.00252 -0.65341 33 O 0.00118 -0.00329 0.01638 34 O -0.00019 -0.00939 0.67595 35 O -0.04538 -0.00405 -0.01960 36 O 0.04518 -0.00391 -0.02071 37 O -0.00871 -0.00611 0.00135 38 O 0.00225 0.00552 -0.02224 39 O 0.00643 -0.00315 -0.01125 40 O -0.00659 -0.00238 -0.00915 41 O -0.00406 0.00256 0.01528 42 O 0.00359 -0.00658 0.00455 43 O -0.00001 -0.00117 1.41174 44 O 0.00005 0.00230 1.40988 45 O 0.00019 0.00022 1.40748 46 Ru 0.00001 0.00080 1.59644 47 Ru 0.00009 0.00110 -2.39395 48 Ru -0.00059 0.00388 0.41782 49 Ru 0.00009 0.00146 -0.49200 50 Ru -0.00017 0.01882 0.02327 51 Ru 0.00187 0.00152 0.04387 52 Ru -0.00530 0.01212 0.00671 53 Ti -0.00548 -0.00617 0.01392 54 Ru -0.00000 -0.00112 1.59627 55 Ru -0.00036 0.00280 -2.37457 56 Ru -0.00045 -0.01717 0.42979 57 Ru 0.00010 0.07130 -0.26779 58 Ru -0.00023 -0.02402 0.02475 59 Ru 0.00114 -0.01985 -0.01010 60 Ru 0.00053 -0.02773 0.01314 61 Ru 0.00002 0.00025 1.59335 62 Ru -0.00034 -0.00418 -2.37820 63 Ru -0.00050 0.00285 0.48409 64 Ru 0.00027 -0.06647 -0.26533 65 Ru -0.00107 -0.00301 0.02772 66 Ru 0.00149 0.00951 -0.01825 67 Ru 0.00719 -0.00401 0.01179 68 O 0.01173 -0.01272 0.00017 69 O 0.00011 0.01987 -0.02084 70 O -0.00072 -0.01572 -0.02182 71 O 0.01434 -0.00270 0.09886 72 Ti 0.00308 -0.09902 0.03400 73 Ti 0.00862 0.08287 0.03158 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197195 -0.010103 20.181452 ( 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 -0.000415 0.107029 23.355731 ( 0.0000, 0.0000, 0.0000) 9 O 3.197173 0.000162 22.760129 ( 0.0000, 0.0000, 0.0000) 10 O 1.256431 1.551826 21.384201 ( 0.0000, 0.0000, 0.0000) 11 O 5.137757 1.551747 21.383738 ( 0.0000, 0.0000, 0.0000) 12 O -0.004613 -0.067663 25.868698 ( 0.0000, 0.0000, 0.0000) 13 O 4.417069 1.550553 24.661884 ( 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 3.197250 3.114419 20.184114 ( 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 -0.001641 2.991166 23.352926 ( 0.0000, 0.0000, 0.0000) 23 O 3.197177 3.103247 22.755547 ( 0.0000, 0.0000, 0.0000) 24 O 1.230492 4.654743 21.440209 ( 0.0000, 0.0000, 0.0000) 25 O 5.163941 4.654692 21.440917 ( 0.0000, 0.0000, 0.0000) 26 O -0.003688 3.169216 25.868132 ( 0.0000, 0.0000, 0.0000) 27 O 4.437637 4.672671 24.636955 ( 0.0000, 0.0000, 0.0000) 28 O 1.952198 4.666676 24.626993 ( 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 3.197515 6.216572 20.193523 ( 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 -0.002166 6.214885 23.566694 ( 0.0000, 0.0000, 0.0000) 38 O 3.195513 6.215202 22.732435 ( 0.0000, 0.0000, 0.0000) 39 O 1.230571 7.773068 21.441417 ( 0.0000, 0.0000, 0.0000) 40 O 5.163884 7.772821 21.441928 ( 0.0000, 0.0000, 0.0000) 41 O 4.438526 7.749903 24.649832 ( 0.0000, 0.0000, 0.0000) 42 O 1.950414 7.752483 24.646857 ( 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 -0.000493 0.015870 21.353076 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197163 1.551048 21.470035 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194575 -0.004898 24.863854 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.002780 1.545340 24.955576 ( 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 -0.000543 3.087542 21.352395 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196791 4.655031 21.472999 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194517 3.104522 24.860695 ( 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 -0.000493 6.214627 21.443035 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196949 7.777607 21.474312 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193464 6.210812 24.835767 ( 0.0000, 0.0000, 0.0000) 68 O 3.181818 6.195458 26.536753 ( 0.0000, 0.0000, 0.0000) 69 O 3.192866 3.149943 26.553894 ( 0.0000, 0.0000, 0.0000) 70 O 3.194542 -0.039811 26.557487 ( 0.0000, 0.0000, 0.0000) 71 O 1.970812 1.549391 24.659230 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002063 8.015329 24.453915 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002909 4.402522 24.457736 ( 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 00:02:48 -3.02 +inf -537.283450 2 1 iter: 2 00:03:48 -3.86 -3.44 -537.295171 2 1 iter: 3 00:04:49 -4.34 -2.71 -537.286786 3 1 iter: 4 00:05:49 -4.90 -3.53 -537.281094 3 1 iter: 5 00:06:50 -5.34 -3.55 -537.279644 2 1 iter: 6 00:07:50 -5.23 -3.71 -537.280342 2 1 iter: 7 00:08:50 -5.30 -3.68 -537.277771 2 1 iter: 8 00:09:51 -5.52 -3.85 -537.280842 2 1 iter: 9 00:10:51 -5.86 -3.90 -537.279007 2 1 iter: 10 00:11:52 -6.06 -4.15 -537.278811 2 1 iter: 11 00:12:52 -6.33 -4.33 -537.279205 2 1 iter: 12 00:13:52 -6.75 -4.17 -537.279502 2 1 iter: 13 00:14:53 -6.97 -4.30 -537.278405 2 1 iter: 14 00:15:53 -7.14 -4.30 -537.279053 2 1 iter: 15 00:16:53 -7.31 -4.41 -537.279390 2 1 iter: 16 00:17:54 -7.49 -4.59 -537.278976 2 1 Converged after 16 iterations. Dipole moment: (-55.160236, -44.210461, -0.308747) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.808006 Potential: -598.764344 External: +0.000000 XC: -398.353043 Entropy (-ST): -1.696094 Local: +24.878451 -------------------------- Free energy: -538.127023 Extrapolated: -537.278976 Dipole-layer corrected work functions: 5.685194, 6.621907 eV Fermi level: -6.15355 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28601 0.52663 0 335 -6.23265 0.45869 0 336 -6.17745 0.37298 0 337 -6.08615 0.22507 1 334 -6.20861 0.42285 1 335 -6.16645 0.35480 1 336 -6.14949 0.32657 1 337 -6.13057 0.29520 No gap Forces in eV/Ang: 0 O 0.00005 -0.02739 -0.31821 1 O 0.00009 -0.00811 0.53664 2 O -0.45194 -0.00007 -0.65586 3 O 0.45184 -0.00006 -0.65580 4 O 0.00220 0.03063 0.02779 5 O -0.00153 -0.10091 -0.17717 6 O -0.05106 -0.00003 -0.00887 7 O 0.05097 -0.00001 -0.00916 8 O -0.01332 -0.04333 0.04276 9 O -0.00034 -0.03127 -0.01275 10 O 0.04805 -0.00541 -0.05515 11 O -0.04385 -0.00596 -0.05334 12 O 0.00050 0.07485 -0.02045 13 O -0.02463 0.00185 0.07776 14 O 0.00001 0.02307 -0.31791 15 O 0.00012 0.00982 0.53609 16 O -0.45337 -0.00275 -0.65321 17 O 0.45344 -0.00269 -0.65326 18 O 0.00187 -0.03139 0.01832 19 O -0.00083 0.08392 -0.18997 20 O -0.04783 0.00094 -0.01604 21 O 0.04785 0.00089 -0.01707 22 O -0.01173 -0.00521 0.05068 23 O 0.00525 0.02374 -0.01694 24 O -0.00349 0.02488 -0.00627 25 O 0.00054 0.02934 -0.01238 26 O 0.00041 -0.08851 -0.01298 27 O -0.01837 -0.03004 0.01004 28 O 0.00242 0.00606 0.01374 29 O -0.00009 -0.00083 -0.30637 30 O 0.00024 -0.00079 0.52248 31 O -0.45344 0.00271 -0.65345 32 O 0.45350 0.00265 -0.65349 33 O -0.00060 -0.00577 0.00651 34 O -0.00120 -0.01026 0.68546 35 O -0.04566 -0.00482 -0.02040 36 O 0.04558 -0.00487 -0.02151 37 O -0.00797 -0.00886 0.03611 38 O 0.00842 0.00547 -0.01341 39 O -0.00309 -0.01807 -0.00729 40 O 0.00190 -0.01812 -0.01100 41 O -0.02735 0.04648 0.01314 42 O 0.01747 0.04249 0.01032 43 O -0.00003 -0.00165 1.41097 44 O 0.00005 0.00286 1.40930 45 O 0.00026 0.00021 1.40681 46 Ru -0.00000 0.00098 1.59694 47 Ru 0.00013 0.00081 -2.39565 48 Ru -0.00068 0.00311 0.41680 49 Ru 0.00019 0.00148 -0.49636 50 Ru -0.00026 0.02437 0.03645 51 Ru 0.00307 0.00174 0.04759 52 Ru -0.00665 0.00684 -0.00456 53 Ti -0.00519 0.00183 -0.00154 54 Ru -0.00001 -0.00140 1.59673 55 Ru -0.00041 0.00282 -2.37528 56 Ru -0.00052 -0.01617 0.42991 57 Ru 0.00006 0.07854 -0.26957 58 Ru -0.00036 -0.03215 0.04151 59 Ru 0.00182 -0.02646 -0.01763 60 Ru -0.00335 -0.01627 -0.00252 61 Ru -0.00001 0.00034 1.59323 62 Ru -0.00036 -0.00392 -2.37855 63 Ru -0.00025 0.00196 0.49723 64 Ru 0.00031 -0.07297 -0.26632 65 Ru -0.00251 -0.00289 0.00499 66 Ru 0.00221 0.01212 -0.02922 67 Ru 0.00419 0.00574 0.01828 68 O 0.01560 -0.01799 -0.01629 69 O -0.00494 0.03859 -0.01234 70 O -0.00590 -0.03478 -0.01177 71 O 0.04755 0.00752 0.09014 72 Ti -0.00259 -0.07750 -0.00601 73 Ti 0.00542 0.05503 -0.02553 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197231 -0.009499 20.181956 ( 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 -0.000831 0.106173 23.355859 ( 0.0000, 0.0000, 0.0000) 9 O 3.197210 -0.000738 22.759333 ( 0.0000, 0.0000, 0.0000) 10 O 1.257261 1.551799 21.383155 ( 0.0000, 0.0000, 0.0000) 11 O 5.137000 1.551728 21.382609 ( 0.0000, 0.0000, 0.0000) 12 O -0.004447 -0.066172 25.868095 ( 0.0000, 0.0000, 0.0000) 13 O 4.416761 1.550582 24.661191 ( 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 3.197280 3.113871 20.184460 ( 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 -0.001968 2.991620 23.353340 ( 0.0000, 0.0000, 0.0000) 23 O 3.197304 3.104046 22.754532 ( 0.0000, 0.0000, 0.0000) 24 O 1.230428 4.655519 21.440138 ( 0.0000, 0.0000, 0.0000) 25 O 5.163963 4.655585 21.440622 ( 0.0000, 0.0000, 0.0000) 26 O -0.003522 3.167459 25.867623 ( 0.0000, 0.0000, 0.0000) 27 O 4.437138 4.671798 24.637306 ( 0.0000, 0.0000, 0.0000) 28 O 1.952115 4.666290 24.627608 ( 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 3.197471 6.216511 20.193265 ( 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 -0.002314 6.214798 23.568719 ( 0.0000, 0.0000, 0.0000) 38 O 3.195696 6.215231 22.732490 ( 0.0000, 0.0000, 0.0000) 39 O 1.230537 7.772514 21.441257 ( 0.0000, 0.0000, 0.0000) 40 O 5.163903 7.772237 21.441580 ( 0.0000, 0.0000, 0.0000) 41 O 4.437942 7.751283 24.649838 ( 0.0000, 0.0000, 0.0000) 42 O 1.950724 7.753871 24.646940 ( 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 -0.000511 0.016212 21.353687 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197213 1.551073 21.470617 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194528 -0.004019 24.863696 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.002770 1.545627 24.954494 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000562 3.087203 21.353088 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196838 4.654870 21.472381 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194497 3.103814 24.860499 ( 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 -0.000525 6.214666 21.443035 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196996 7.777651 21.473576 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193356 6.211153 24.835033 ( 0.0000, 0.0000, 0.0000) 68 O 3.181835 6.195336 26.536030 ( 0.0000, 0.0000, 0.0000) 69 O 3.192762 3.150261 26.553392 ( 0.0000, 0.0000, 0.0000) 70 O 3.194400 -0.040122 26.557076 ( 0.0000, 0.0000, 0.0000) 71 O 1.971687 1.549517 24.658648 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002215 8.013740 24.455086 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002937 4.404321 24.458417 ( 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 00:20:05 -3.69 +inf -537.558722 3 1 iter: 2 00:21:06 -2.26 -2.45 -557.317253 3 1 iter: 3 00:22:06 -2.43 -1.51 -537.349122 4 1 iter: 4 00:23:07 -3.24 -2.95 -537.331651 3 1 iter: 5 00:24:07 -4.03 -2.88 -537.291057 3 1 iter: 6 00:25:07 -4.61 -3.38 -537.278357 3 1 iter: 7 00:26:07 -5.07 -3.23 -537.276859 2 1 iter: 8 00:27:07 -4.89 -3.11 -537.271351 2 1 iter: 9 00:28:08 -5.00 -3.44 -537.281285 3 1 iter: 10 00:29:08 -5.56 -4.11 -537.281493 2 1 iter: 11 00:30:08 -6.01 -4.12 -537.278905 2 1 iter: 12 00:31:08 -6.01 -3.95 -537.281921 2 1 iter: 13 00:32:08 -6.27 -4.09 -537.278551 2 1 iter: 14 00:33:09 -6.52 -4.14 -537.279955 2 1 iter: 15 00:34:09 -6.71 -4.42 -537.280548 2 1 iter: 16 00:35:10 -6.96 -4.61 -537.280747 2 1 iter: 17 00:36:10 -7.33 -4.59 -537.280319 2 1 iter: 18 00:37:10 -7.54 -4.78 -537.280215 2 1 Converged after 18 iterations. Dipole moment: (-55.120074, -44.342859, -0.308817) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.984391 Potential: -598.906086 External: +0.000000 XC: -398.383950 Entropy (-ST): -1.695423 Local: +24.873141 -------------------------- Free energy: -538.127926 Extrapolated: -537.280215 Dipole-layer corrected work functions: 5.684856, 6.621782 eV Fermi level: -6.15332 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28646 0.52738 0 335 -6.23259 0.45894 0 336 -6.17721 0.37296 0 337 -6.08610 0.22533 1 334 -6.20858 0.42316 1 335 -6.16631 0.35496 1 336 -6.14928 0.32661 1 337 -6.13005 0.29473 No gap Forces in eV/Ang: 0 O 0.00002 -0.02808 -0.31869 1 O 0.00008 -0.00765 0.53533 2 O -0.45231 -0.00006 -0.65556 3 O 0.45222 -0.00006 -0.65550 4 O 0.00168 0.01799 0.01460 5 O -0.00108 -0.10205 -0.17238 6 O -0.05115 -0.00014 -0.00969 7 O 0.05110 -0.00012 -0.00982 8 O -0.00773 -0.05044 0.03995 9 O -0.00072 -0.01358 -0.00212 10 O 0.02674 -0.00414 -0.02960 11 O -0.02386 -0.00452 -0.02846 12 O -0.00169 0.04646 -0.01122 13 O -0.02553 0.00520 0.08577 14 O -0.00002 0.02389 -0.31850 15 O 0.00011 0.00936 0.53503 16 O -0.45378 -0.00275 -0.65291 17 O 0.45385 -0.00270 -0.65295 18 O 0.00148 -0.01979 0.00879 19 O -0.00048 0.08563 -0.18307 20 O -0.04806 0.00067 -0.01475 21 O 0.04805 0.00051 -0.01568 22 O -0.00732 0.00822 0.04252 23 O 0.00322 0.00958 0.00496 24 O -0.00521 0.01133 -0.00137 25 O 0.00391 0.01325 -0.00578 26 O -0.00179 -0.05137 -0.00809 27 O -0.00877 -0.00883 0.00704 28 O -0.00160 0.01621 0.00630 29 O -0.00010 -0.00091 -0.30595 30 O 0.00026 -0.00083 0.52085 31 O -0.45385 0.00272 -0.65316 32 O 0.45391 0.00267 -0.65319 33 O -0.00031 -0.00460 0.00757 34 O -0.00076 -0.01006 0.67892 35 O -0.04610 -0.00441 -0.01874 36 O 0.04601 -0.00431 -0.01976 37 O -0.01143 -0.00691 0.01452 38 O 0.00603 0.00376 -0.02038 39 O -0.00558 -0.01063 -0.00254 40 O 0.00517 -0.01009 -0.00511 41 O -0.01384 0.02094 0.01261 42 O 0.00681 0.01800 0.00757 43 O -0.00002 -0.00153 1.41378 44 O 0.00005 0.00271 1.41208 45 O 0.00023 0.00023 1.40929 46 Ru -0.00000 0.00085 1.59776 47 Ru 0.00013 0.00086 -2.39453 48 Ru -0.00070 0.00396 0.42187 49 Ru 0.00019 0.00144 -0.49396 50 Ru 0.00118 0.01589 0.02149 51 Ru 0.00166 -0.00103 0.03617 52 Ru -0.00250 0.01345 0.00668 53 Ti -0.00281 -0.00514 -0.01413 54 Ru -0.00000 -0.00123 1.59758 55 Ru -0.00038 0.00297 -2.37424 56 Ru -0.00054 -0.01708 0.43331 57 Ru 0.00007 0.07605 -0.26608 58 Ru 0.00050 -0.02106 0.02541 59 Ru -0.00005 -0.00570 -0.01689 60 Ru -0.00178 -0.01498 -0.00014 61 Ru 0.00001 0.00030 1.59416 62 Ru -0.00034 -0.00410 -2.37738 63 Ru -0.00027 0.00203 0.49124 64 Ru 0.00031 -0.07055 -0.26333 65 Ru -0.00038 0.00037 0.01698 66 Ru 0.00053 -0.00357 -0.02484 67 Ru 0.00461 0.00336 0.01698 68 O 0.01658 -0.01494 -0.01087 69 O -0.00350 0.03311 -0.00048 70 O -0.00336 -0.02825 -0.00383 71 O 0.03699 0.00807 0.09190 72 Ti -0.00200 -0.03310 -0.01480 73 Ti 0.00224 0.00338 -0.02354 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197310 -0.008641 20.182679 ( 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 -0.001212 0.105055 23.356511 ( 0.0000, 0.0000, 0.0000) 9 O 3.197194 -0.001127 22.759328 ( 0.0000, 0.0000, 0.0000) 10 O 1.258540 1.551544 21.381743 ( 0.0000, 0.0000, 0.0000) 11 O 5.135918 1.551445 21.381378 ( 0.0000, 0.0000, 0.0000) 12 O -0.004631 -0.064550 25.867043 ( 0.0000, 0.0000, 0.0000) 13 O 4.415400 1.550731 24.666658 ( 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 3.197361 3.112851 20.184908 ( 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 -0.002369 2.990715 23.354193 ( 0.0000, 0.0000, 0.0000) 23 O 3.197463 3.104137 22.755037 ( 0.0000, 0.0000, 0.0000) 24 O 1.230451 4.655962 21.439680 ( 0.0000, 0.0000, 0.0000) 25 O 5.163871 4.656078 21.440057 ( 0.0000, 0.0000, 0.0000) 26 O -0.003691 3.165492 25.866834 ( 0.0000, 0.0000, 0.0000) 27 O 4.437099 4.671619 24.637447 ( 0.0000, 0.0000, 0.0000) 28 O 1.951794 4.667418 24.627531 ( 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 3.197497 6.216271 20.193869 ( 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 -0.002736 6.214494 23.569129 ( 0.0000, 0.0000, 0.0000) 38 O 3.195953 6.215482 22.731357 ( 0.0000, 0.0000, 0.0000) 39 O 1.230524 7.772111 21.440840 ( 0.0000, 0.0000, 0.0000) 40 O 5.163899 7.771870 21.441150 ( 0.0000, 0.0000, 0.0000) 41 O 4.437763 7.751989 24.650467 ( 0.0000, 0.0000, 0.0000) 42 O 1.950684 7.754206 24.647221 ( 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 -0.000475 0.016760 21.354862 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197313 1.551102 21.472474 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194264 -0.003384 24.863866 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003042 1.545261 24.953106 ( 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 -0.000548 3.086323 21.354358 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196880 4.654059 21.471764 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194417 3.102659 24.860659 ( 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 -0.000567 6.214557 21.443759 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197061 7.777882 21.472500 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193776 6.211067 24.835355 ( 0.0000, 0.0000, 0.0000) 68 O 3.182733 6.194499 26.536229 ( 0.0000, 0.0000, 0.0000) 69 O 3.192641 3.151831 26.553195 ( 0.0000, 0.0000, 0.0000) 70 O 3.194267 -0.041421 26.556741 ( 0.0000, 0.0000, 0.0000) 71 O 1.973424 1.549798 24.664136 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002163 8.010613 24.456943 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002584 4.405997 24.459999 ( 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 00:39:21 -3.42 +inf -537.401525 3 1 iter: 2 00:40:22 -2.67 -2.68 -545.173064 3 1 iter: 3 00:41:23 -2.80 -1.64 -537.340460 3 1 iter: 4 00:42:23 -3.51 -3.07 -537.353531 3 1 iter: 5 00:43:24 -4.39 -2.84 -537.300884 3 1 iter: 6 00:44:24 -4.88 -3.44 -537.279998 3 1 iter: 7 00:45:25 -5.48 -3.33 -537.279875 2 1 iter: 8 00:46:25 -5.21 -3.34 -537.284332 2 1 iter: 9 00:47:25 -5.43 -3.95 -537.283351 2 1 iter: 10 00:48:26 -5.94 -3.89 -537.279765 2 1 iter: 11 00:49:26 -5.85 -3.74 -537.285646 2 1 iter: 12 00:50:26 -6.02 -3.76 -537.280865 2 1 iter: 13 00:51:27 -6.22 -4.16 -537.283003 2 1 iter: 14 00:52:27 -6.42 -4.09 -537.280878 2 1 iter: 15 00:53:28 -6.50 -4.26 -537.283033 2 1 iter: 16 00:54:28 -6.68 -4.06 -537.282642 2 1 iter: 17 00:55:29 -6.98 -4.28 -537.282045 2 1 iter: 18 00:56:29 -7.32 -4.54 -537.281664 2 1 iter: 19 00:57:30 -7.72 -4.88 -537.281573 2 1 Converged after 19 iterations. Dipole moment: (-55.037630, -44.461925, -0.308289) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.183992 Potential: -599.077609 External: +0.000000 XC: -398.411744 Entropy (-ST): -1.695339 Local: +24.871458 -------------------------- Free energy: -538.129242 Extrapolated: -537.281573 Dipole-layer corrected work functions: 5.684947, 6.620271 eV Fermi level: -6.15261 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28678 0.52852 0 335 -6.23196 0.45906 0 336 -6.17678 0.37343 0 337 -6.08557 0.22561 1 334 -6.20776 0.42300 1 335 -6.16558 0.35491 1 336 -6.14842 0.32635 1 337 -6.12941 0.29484 No gap Forces in eV/Ang: 0 O 0.00003 -0.02895 -0.31906 1 O 0.00004 -0.00809 0.53651 2 O -0.45207 -0.00006 -0.65601 3 O 0.45197 -0.00006 -0.65596 4 O 0.00130 0.00904 0.00230 5 O -0.00085 -0.10042 -0.16413 6 O -0.05041 -0.00044 -0.01128 7 O 0.05044 -0.00043 -0.01130 8 O -0.00423 -0.06808 0.04692 9 O -0.00104 -0.00471 0.01443 10 O 0.00899 -0.00143 -0.00024 11 O -0.00824 -0.00178 -0.00144 12 O -0.00113 0.00511 0.00682 13 O 0.00288 0.00281 0.03401 14 O 0.00000 0.02463 -0.31881 15 O 0.00006 0.00951 0.53680 16 O -0.45357 -0.00275 -0.65331 17 O 0.45361 -0.00270 -0.65337 18 O 0.00125 -0.00925 -0.00053 19 O -0.00031 0.08346 -0.17242 20 O -0.04846 0.00059 -0.01420 21 O 0.04851 0.00041 -0.01492 22 O -0.00408 0.03237 0.04514 23 O 0.00063 0.00555 0.01970 24 O -0.01151 -0.00007 0.01074 25 O 0.01216 0.00073 0.00624 26 O -0.00010 -0.01675 0.00292 27 O 0.00227 -0.00335 0.00434 28 O -0.00483 0.01554 0.00754 29 O -0.00007 -0.00089 -0.30630 30 O 0.00026 -0.00065 0.52108 31 O -0.45367 0.00274 -0.65353 32 O 0.45371 0.00268 -0.65358 33 O -0.00072 -0.00441 -0.00411 34 O -0.00058 -0.01009 0.68070 35 O -0.04681 -0.00431 -0.01765 36 O 0.04675 -0.00418 -0.01850 37 O -0.01295 -0.00586 0.01636 38 O 0.00615 0.00105 -0.01901 39 O -0.01104 -0.00674 0.00551 40 O 0.01172 -0.00570 0.00199 41 O -0.00525 0.00162 0.00679 42 O 0.00433 0.00089 0.00870 43 O -0.00004 -0.00157 1.41266 44 O 0.00003 0.00266 1.41116 45 O 0.00022 0.00036 1.40756 46 Ru -0.00000 0.00072 1.59676 47 Ru 0.00018 0.00074 -2.39425 48 Ru -0.00059 0.00893 0.42663 49 Ru 0.00008 0.00165 -0.48740 50 Ru 0.00113 -0.00203 -0.00814 51 Ru 0.00113 -0.00290 -0.00844 52 Ru 0.00298 -0.01311 0.01039 53 Ti -0.00041 -0.00454 -0.02017 54 Ru 0.00000 -0.00114 1.59652 55 Ru -0.00033 0.00356 -2.37286 56 Ru -0.00042 -0.02119 0.43689 57 Ru -0.00008 0.07356 -0.26014 58 Ru 0.00038 -0.00167 -0.00778 59 Ru -0.00013 0.00427 -0.00978 60 Ru -0.00071 0.03255 0.00881 61 Ru 0.00003 0.00034 1.59318 62 Ru -0.00029 -0.00454 -2.37545 63 Ru -0.00033 0.00109 0.49292 64 Ru 0.00020 -0.06809 -0.25778 65 Ru -0.00067 0.00215 -0.01221 66 Ru 0.00006 -0.00504 -0.01025 67 Ru -0.00245 0.01051 0.01183 68 O 0.01919 -0.01401 -0.00770 69 O -0.00704 0.04649 0.01451 70 O -0.00482 -0.03737 0.02042 71 O 0.01629 0.00869 0.05400 72 Ti -0.00448 0.03243 -0.04930 73 Ti -0.00362 -0.06635 -0.05552 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197366 -0.008154 20.183045 ( 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 -0.001324 0.104207 23.357341 ( 0.0000, 0.0000, 0.0000) 9 O 3.197144 -0.001156 22.759989 ( 0.0000, 0.0000, 0.0000) 10 O 1.259282 1.551361 21.381191 ( 0.0000, 0.0000, 0.0000) 11 O 5.135273 1.551236 21.380962 ( 0.0000, 0.0000, 0.0000) 12 O -0.004834 -0.064299 25.866779 ( 0.0000, 0.0000, 0.0000) 13 O 4.414764 1.550820 24.670783 ( 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 3.197415 3.112242 20.185111 ( 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 -0.002536 2.989886 23.355014 ( 0.0000, 0.0000, 0.0000) 23 O 3.197512 3.104019 22.756095 ( 0.0000, 0.0000, 0.0000) 24 O 1.230274 4.655911 21.439639 ( 0.0000, 0.0000, 0.0000) 25 O 5.164020 4.656032 21.439977 ( 0.0000, 0.0000, 0.0000) 26 O -0.003868 3.164876 25.866641 ( 0.0000, 0.0000, 0.0000) 27 O 4.437307 4.671733 24.637482 ( 0.0000, 0.0000, 0.0000) 28 O 1.951571 4.668491 24.627386 ( 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 3.197520 6.216068 20.194309 ( 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 -0.003104 6.214223 23.569030 ( 0.0000, 0.0000, 0.0000) 38 O 3.196139 6.215654 22.730374 ( 0.0000, 0.0000, 0.0000) 39 O 1.230326 7.771991 21.440776 ( 0.0000, 0.0000, 0.0000) 40 O 5.164095 7.771802 21.441107 ( 0.0000, 0.0000, 0.0000) 41 O 4.437754 7.751942 24.651010 ( 0.0000, 0.0000, 0.0000) 42 O 1.950650 7.753912 24.647580 ( 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 -0.000438 0.017015 21.355129 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197377 1.551080 21.473310 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194146 -0.003703 24.864146 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003236 1.544857 24.953784 ( 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 -0.000532 3.085770 21.354656 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196890 4.653539 21.471595 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194354 3.102857 24.861015 ( 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 -0.000611 6.214474 21.443819 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197087 7.778057 21.472078 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194028 6.211051 24.836136 ( 0.0000, 0.0000, 0.0000) 68 O 3.183592 6.193779 26.536855 ( 0.0000, 0.0000, 0.0000) 69 O 3.192481 3.153558 26.553544 ( 0.0000, 0.0000, 0.0000) 70 O 3.194149 -0.042842 26.557100 ( 0.0000, 0.0000, 0.0000) 71 O 1.974448 1.550052 24.668706 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002141 8.009817 24.456254 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002394 4.405259 24.459191 ( 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 00:59:44 -3.91 +inf -537.304217 3 1 iter: 2 01:00:45 -3.69 -3.25 -537.735687 3 1 iter: 3 01:01:45 -3.86 -2.17 -537.290352 3 1 iter: 4 01:02:45 -4.78 -3.68 -537.283986 3 1 iter: 5 01:03:46 -5.52 -3.80 -537.281104 2 1 iter: 6 01:04:46 -5.91 -3.83 -537.279553 2 1 iter: 7 01:05:46 -6.19 -3.92 -537.279335 2 1 iter: 8 01:06:47 -5.92 -3.90 -537.285409 2 1 iter: 9 01:07:47 -6.59 -3.89 -537.283817 2 1 iter: 10 01:08:47 -6.60 -4.12 -537.282550 2 1 iter: 11 01:09:48 -6.60 -4.50 -537.281920 2 1 iter: 12 01:10:48 -6.88 -4.65 -537.281879 2 1 iter: 13 01:11:48 -7.08 -4.33 -537.282469 2 1 iter: 14 01:12:49 -7.62 -4.63 -537.282389 2 1 Converged after 14 iterations. Dipole moment: (-54.980256, -44.370246, -0.308789) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.314812 Potential: -599.187441 External: +0.000000 XC: -398.435104 Entropy (-ST): -1.694869 Local: +24.872778 -------------------------- Free energy: -538.129824 Extrapolated: -537.282389 Dipole-layer corrected work functions: 5.684672, 6.621510 eV Fermi level: -6.15309 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28774 0.52904 0 335 -6.23262 0.45931 0 336 -6.17728 0.37345 0 337 -6.08617 0.22578 1 334 -6.20839 0.42321 1 335 -6.16612 0.35502 1 336 -6.14886 0.32629 1 337 -6.12986 0.29478 No gap Forces in eV/Ang: 0 O 0.00003 -0.02875 -0.31874 1 O 0.00002 -0.00828 0.53736 2 O -0.45150 0.00004 -0.65550 3 O 0.45141 0.00004 -0.65545 4 O 0.00078 0.00216 -0.00547 5 O -0.00073 -0.09952 -0.16176 6 O -0.04983 -0.00056 -0.01197 7 O 0.04991 -0.00058 -0.01194 8 O -0.00206 -0.03893 0.01741 9 O -0.00162 -0.00316 0.01509 10 O -0.00371 0.00023 0.01733 11 O 0.00392 -0.00004 0.01427 12 O 0.00058 -0.01808 0.01242 13 O 0.02146 0.00071 -0.01809 14 O 0.00000 0.02438 -0.31858 15 O 0.00004 0.00970 0.53802 16 O -0.45300 -0.00284 -0.65278 17 O 0.45303 -0.00279 -0.65284 18 O 0.00083 -0.00070 -0.00563 19 O -0.00024 0.08216 -0.16933 20 O -0.04893 0.00035 -0.01290 21 O 0.04903 0.00016 -0.01345 22 O -0.00122 0.01101 0.01379 23 O -0.00124 0.00574 0.01485 24 O -0.00951 -0.00411 0.01457 25 O 0.01095 -0.00402 0.00973 26 O 0.00214 0.00338 0.00742 27 O 0.00096 -0.00049 -0.00018 28 O -0.00233 0.01003 0.00652 29 O -0.00007 -0.00093 -0.30599 30 O 0.00025 -0.00073 0.52176 31 O -0.45314 0.00273 -0.65301 32 O 0.45316 0.00268 -0.65305 33 O -0.00108 -0.00361 -0.01152 34 O -0.00052 -0.01033 0.68010 35 O -0.04754 -0.00418 -0.01574 36 O 0.04751 -0.00402 -0.01644 37 O -0.01200 -0.00550 0.01081 38 O 0.00578 -0.00215 -0.01219 39 O -0.00778 -0.00522 0.00699 40 O 0.00897 -0.00376 0.00267 41 O -0.00493 -0.00521 -0.00092 42 O 0.00660 -0.00431 0.00594 43 O -0.00006 -0.00150 1.41291 44 O 0.00002 0.00273 1.41148 45 O 0.00022 0.00028 1.40734 46 Ru -0.00000 0.00082 1.59725 47 Ru 0.00020 0.00079 -2.39252 48 Ru -0.00052 0.01120 0.42843 49 Ru 0.00002 0.00186 -0.48575 50 Ru 0.00107 -0.00105 -0.01194 51 Ru 0.00031 -0.00212 -0.01403 52 Ru 0.00598 -0.01174 0.02717 53 Ti 0.00323 -0.00841 -0.02687 54 Ru 0.00001 -0.00110 1.59702 55 Ru -0.00028 0.00387 -2.37059 56 Ru -0.00034 -0.02299 0.43781 57 Ru -0.00016 0.07334 -0.25889 58 Ru 0.00038 -0.00264 -0.01284 59 Ru 0.00009 0.00372 -0.00378 60 Ru 0.00179 0.04026 0.02136 61 Ru 0.00004 0.00020 1.59357 62 Ru -0.00026 -0.00487 -2.37272 63 Ru -0.00032 0.00051 0.49452 64 Ru 0.00014 -0.06786 -0.25649 65 Ru -0.00038 0.00077 -0.01546 66 Ru 0.00005 -0.00143 -0.00236 67 Ru -0.00319 0.01144 0.00949 68 O 0.02069 -0.01353 -0.00675 69 O -0.00954 0.05260 0.01049 70 O -0.00590 -0.04013 0.01609 71 O -0.00695 0.00511 0.00202 72 Ti -0.00478 0.02139 -0.02430 73 Ti -0.00577 -0.04907 -0.02753 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197398 -0.007967 20.183051 ( 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 -0.001372 0.103266 23.357753 ( 0.0000, 0.0000, 0.0000) 9 O 3.197098 -0.001207 22.760478 ( 0.0000, 0.0000, 0.0000) 10 O 1.259415 1.551304 21.381382 ( 0.0000, 0.0000, 0.0000) 11 O 5.135170 1.551163 21.381140 ( 0.0000, 0.0000, 0.0000) 12 O -0.004892 -0.064534 25.866907 ( 0.0000, 0.0000, 0.0000) 13 O 4.414881 1.550861 24.671791 ( 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 3.197447 3.112045 20.185064 ( 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 -0.002595 2.989789 23.355347 ( 0.0000, 0.0000, 0.0000) 23 O 3.197504 3.104073 22.756702 ( 0.0000, 0.0000, 0.0000) 24 O 1.230046 4.655806 21.439880 ( 0.0000, 0.0000, 0.0000) 25 O 5.164266 4.655930 21.440123 ( 0.0000, 0.0000, 0.0000) 26 O -0.003889 3.164746 25.866707 ( 0.0000, 0.0000, 0.0000) 27 O 4.437445 4.671805 24.637501 ( 0.0000, 0.0000, 0.0000) 28 O 1.951432 4.669061 24.627469 ( 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 3.197509 6.215938 20.194244 ( 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 -0.003421 6.214035 23.569366 ( 0.0000, 0.0000, 0.0000) 38 O 3.196300 6.215668 22.729837 ( 0.0000, 0.0000, 0.0000) 39 O 1.230123 7.771875 21.440877 ( 0.0000, 0.0000, 0.0000) 40 O 5.164319 7.771730 21.441142 ( 0.0000, 0.0000, 0.0000) 41 O 4.437688 7.751783 24.651206 ( 0.0000, 0.0000, 0.0000) 42 O 1.950722 7.753694 24.647830 ( 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 -0.000404 0.017056 21.354944 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197403 1.551039 21.473354 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194207 -0.004038 24.864704 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003242 1.544562 24.953955 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000517 3.085561 21.354475 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196894 4.653427 21.471488 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194359 3.103642 24.861484 ( 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 -0.000632 6.214455 21.443538 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197096 7.778092 21.471907 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194065 6.211240 24.836495 ( 0.0000, 0.0000, 0.0000) 68 O 3.184249 6.193299 26.537026 ( 0.0000, 0.0000, 0.0000) 69 O 3.192262 3.155081 26.553866 ( 0.0000, 0.0000, 0.0000) 70 O 3.194009 -0.044043 26.557510 ( 0.0000, 0.0000, 0.0000) 71 O 1.974692 1.550220 24.670204 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002213 8.010061 24.455464 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002428 4.404008 24.458320 ( 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 01:15:00 -4.27 +inf -537.282487 2 1 iter: 2 01:16:01 -3.22 -2.95 -539.023232 3 1 iter: 3 01:17:02 -3.43 -2.02 -537.317495 2 1 iter: 4 01:18:02 -4.18 -3.22 -537.295903 3 1 iter: 5 01:19:03 -4.64 -3.45 -537.289090 2 1 iter: 6 01:20:03 -5.01 -3.84 -537.281011 3 1 iter: 7 01:21:04 -5.69 -3.97 -537.283719 2 1 iter: 8 01:22:04 -5.91 -4.32 -537.282767 2 1 iter: 9 01:23:05 -6.24 -4.56 -537.282432 2 1 iter: 10 01:24:05 -6.58 -4.40 -537.283274 2 1 iter: 11 01:25:06 -6.84 -4.45 -537.283255 2 1 iter: 12 01:26:06 -7.10 -4.64 -537.282650 2 1 iter: 13 01:27:06 -7.20 -4.62 -537.282900 2 1 iter: 14 01:28:07 -7.49 -5.03 -537.283030 1 1 Converged after 14 iterations. Dipole moment: (-54.949014, -44.205418, -0.309310) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.443582 Potential: -599.296722 External: +0.000000 XC: -398.455986 Entropy (-ST): -1.694290 Local: +24.873240 -------------------------- Free energy: -538.130175 Extrapolated: -537.283030 Dipole-layer corrected work functions: 5.684461, 6.622883 eV Fermi level: -6.15367 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28839 0.52911 0 335 -6.23329 0.45944 0 336 -6.17772 0.37321 0 337 -6.08690 0.22601 1 334 -6.20919 0.42356 1 335 -6.16682 0.35521 1 336 -6.14946 0.32632 1 337 -6.13032 0.29459 No gap Forces in eV/Ang: 0 O 0.00003 -0.02856 -0.31849 1 O 0.00000 -0.00842 0.53667 2 O -0.45168 0.00007 -0.65506 3 O 0.45159 0.00008 -0.65502 4 O 0.00041 0.00178 -0.00494 5 O -0.00046 -0.09846 -0.16327 6 O -0.04969 -0.00053 -0.01183 7 O 0.04974 -0.00055 -0.01176 8 O -0.00155 -0.01079 -0.00714 9 O -0.00145 -0.00393 0.00761 10 O -0.00317 -0.00056 0.01387 11 O 0.00368 -0.00066 0.01132 12 O 0.00057 -0.01355 0.01051 13 O 0.01190 0.00220 -0.01930 14 O 0.00001 0.02418 -0.31841 15 O 0.00002 0.00985 0.53723 16 O -0.45316 -0.00291 -0.65234 17 O 0.45318 -0.00286 -0.65239 18 O 0.00052 -0.00010 -0.00456 19 O -0.00003 0.08137 -0.17049 20 O -0.04884 0.00007 -0.01289 21 O 0.04893 -0.00015 -0.01337 22 O -0.00059 -0.01361 -0.00874 23 O -0.00117 0.00486 0.00589 24 O -0.00394 -0.00239 0.00992 25 O 0.00490 -0.00285 0.00557 26 O 0.00198 -0.00017 0.00621 27 O -0.00092 0.00231 -0.00241 28 O -0.00262 0.01260 0.00452 29 O -0.00004 -0.00093 -0.30579 30 O 0.00023 -0.00077 0.52115 31 O -0.45331 0.00276 -0.65257 32 O 0.45333 0.00270 -0.65261 33 O -0.00089 -0.00270 -0.00735 34 O -0.00035 -0.01081 0.67814 35 O -0.04762 -0.00404 -0.01555 36 O 0.04758 -0.00383 -0.01617 37 O -0.01133 -0.00416 0.00652 38 O 0.00501 -0.00298 -0.01377 39 O -0.00220 -0.00590 0.00375 40 O 0.00318 -0.00415 -0.00030 41 O -0.00475 -0.00438 -0.00354 42 O 0.00713 -0.00480 0.00403 43 O -0.00005 -0.00135 1.41359 44 O 0.00002 0.00267 1.41214 45 O 0.00020 0.00022 1.40799 46 Ru 0.00000 0.00092 1.59682 47 Ru 0.00018 0.00083 -2.39247 48 Ru -0.00045 0.01240 0.42727 49 Ru -0.00001 0.00195 -0.48576 50 Ru 0.00025 -0.00153 -0.00970 51 Ru 0.00018 -0.00151 -0.00988 52 Ru 0.00647 0.00858 0.03058 53 Ti 0.00306 -0.01165 -0.00650 54 Ru 0.00001 -0.00112 1.59661 55 Ru -0.00025 0.00399 -2.37030 56 Ru -0.00027 -0.02406 0.43697 57 Ru -0.00021 0.07332 -0.25945 58 Ru -0.00020 -0.00342 -0.01243 59 Ru 0.00085 0.00419 -0.00126 60 Ru 0.00478 0.01307 0.02458 61 Ru 0.00005 0.00012 1.59299 62 Ru -0.00023 -0.00502 -2.37230 63 Ru -0.00029 0.00029 0.49221 64 Ru 0.00009 -0.06790 -0.25733 65 Ru -0.00051 -0.00107 -0.00356 66 Ru 0.00064 -0.00128 0.00178 67 Ru -0.00292 0.00879 0.01025 68 O 0.02220 -0.01510 -0.00123 69 O -0.01038 0.04828 0.00874 70 O -0.00567 -0.03549 0.01586 71 O -0.00472 0.00411 -0.00615 72 Ti -0.00364 -0.01162 0.00288 73 Ti -0.00544 -0.00828 0.00554 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197461 -0.007542 20.183076 ( 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 -0.001516 0.101873 23.358098 ( 0.0000, 0.0000, 0.0000) 9 O 3.197000 -0.001385 22.761359 ( 0.0000, 0.0000, 0.0000) 10 O 1.259729 1.551155 21.381712 ( 0.0000, 0.0000, 0.0000) 11 O 5.134944 1.550988 21.381450 ( 0.0000, 0.0000, 0.0000) 12 O -0.005012 -0.064897 25.867212 ( 0.0000, 0.0000, 0.0000) 13 O 4.415018 1.550994 24.673898 ( 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 3.197514 3.111602 20.184985 ( 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 -0.002746 2.988889 23.355580 ( 0.0000, 0.0000, 0.0000) 23 O 3.197488 3.104209 22.757828 ( 0.0000, 0.0000, 0.0000) 24 O 1.229703 4.655649 21.440297 ( 0.0000, 0.0000, 0.0000) 25 O 5.164638 4.655762 21.440317 ( 0.0000, 0.0000, 0.0000) 26 O -0.003926 3.164250 25.866879 ( 0.0000, 0.0000, 0.0000) 27 O 4.437632 4.672013 24.637508 ( 0.0000, 0.0000, 0.0000) 28 O 1.951122 4.670398 24.627642 ( 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 3.197485 6.215664 20.194173 ( 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 -0.004159 6.213647 23.570048 ( 0.0000, 0.0000, 0.0000) 38 O 3.196660 6.215670 22.728567 ( 0.0000, 0.0000, 0.0000) 39 O 1.229841 7.771546 21.440996 ( 0.0000, 0.0000, 0.0000) 40 O 5.164646 7.771511 21.441098 ( 0.0000, 0.0000, 0.0000) 41 O 4.437507 7.751505 24.651558 ( 0.0000, 0.0000, 0.0000) 42 O 1.950950 7.753230 24.648346 ( 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 -0.000353 0.017162 21.354601 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197461 1.550961 21.473563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194380 -0.004173 24.866130 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003246 1.543804 24.954299 ( 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 -0.000502 3.085043 21.354073 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196930 4.653199 21.471275 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194478 3.104680 24.862694 ( 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 -0.000681 6.214365 21.443329 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197137 7.778174 21.471601 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194145 6.211629 24.837358 ( 0.0000, 0.0000, 0.0000) 68 O 3.185811 6.192151 26.537347 ( 0.0000, 0.0000, 0.0000) 69 O 3.191719 3.158494 26.554500 ( 0.0000, 0.0000, 0.0000) 70 O 3.193680 -0.046687 26.558407 ( 0.0000, 0.0000, 0.0000) 71 O 1.975208 1.550579 24.673219 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002355 8.009545 24.454562 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002512 4.402475 24.457386 ( 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 01:30:18 -3.73 +inf -537.320271 2 1 iter: 2 01:31:18 -2.53 -2.61 -544.448713 3 1 iter: 3 01:32:19 -2.79 -1.70 -537.493113 3 1 iter: 4 01:33:19 -3.46 -2.69 -537.344760 3 1 iter: 5 01:34:20 -3.83 -2.94 -537.300848 2 1 iter: 6 01:35:21 -4.21 -3.44 -537.281378 3 1 iter: 7 01:36:21 -4.90 -3.87 -537.286074 2 1 iter: 8 01:37:22 -5.18 -4.02 -537.282440 2 1 iter: 9 01:38:23 -5.55 -4.12 -537.282980 2 1 iter: 10 01:39:23 -5.91 -4.25 -537.284363 2 1 iter: 11 01:40:24 -6.17 -4.22 -537.284267 2 1 iter: 12 01:41:24 -6.33 -4.29 -537.281862 2 1 iter: 13 01:42:25 -6.61 -4.22 -537.283274 2 1 iter: 14 01:43:25 -6.84 -4.74 -537.283797 2 1 iter: 15 01:44:25 -7.11 -4.39 -537.283190 2 1 iter: 16 01:45:26 -7.36 -4.75 -537.283291 2 1 iter: 17 01:46:26 -7.63 -4.97 -537.283461 2 1 Converged after 17 iterations. Dipole moment: (-54.873851, -43.916609, -0.308979) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.520260 Potential: -599.357158 External: +0.000000 XC: -398.471942 Entropy (-ST): -1.694137 Local: +24.872447 -------------------------- Free energy: -538.130529 Extrapolated: -537.283461 Dipole-layer corrected work functions: 5.684452, 6.621867 eV Fermi level: -6.15316 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28806 0.52931 0 335 -6.23264 0.45924 0 336 -6.17690 0.37272 0 337 -6.08651 0.22619 1 334 -6.20898 0.42403 1 335 -6.16635 0.35529 1 336 -6.14889 0.32622 1 337 -6.12964 0.29431 No gap Forces in eV/Ang: 0 O 0.00002 -0.02896 -0.31840 1 O -0.00002 -0.00877 0.53661 2 O -0.45201 -0.00003 -0.65485 3 O 0.45194 -0.00002 -0.65482 4 O -0.00029 -0.00273 -0.00678 5 O -0.00007 -0.09697 -0.16742 6 O -0.04942 -0.00061 -0.01209 7 O 0.04947 -0.00063 -0.01207 8 O 0.00084 0.02041 -0.02748 9 O -0.00075 -0.00549 -0.00061 10 O -0.00419 -0.00186 0.01057 11 O 0.00432 -0.00162 0.00813 12 O 0.00129 -0.01676 0.00237 13 O -0.00205 0.00338 -0.02912 14 O 0.00002 0.02432 -0.31825 15 O 0.00001 0.00996 0.53715 16 O -0.45351 -0.00287 -0.65204 17 O 0.45351 -0.00282 -0.65208 18 O -0.00012 0.00430 -0.00430 19 O 0.00022 0.08005 -0.17450 20 O -0.04892 -0.00025 -0.01250 21 O 0.04905 -0.00049 -0.01283 22 O 0.00058 -0.03379 -0.02907 23 O -0.00115 0.00391 -0.00760 24 O 0.00249 -0.00260 0.00377 25 O -0.00204 -0.00425 0.00089 26 O 0.00248 0.00294 0.00044 27 O -0.00095 0.00333 -0.00524 28 O -0.00324 0.00501 0.00323 29 O -0.00001 -0.00083 -0.30566 30 O 0.00020 -0.00067 0.52107 31 O -0.45367 0.00283 -0.65225 32 O 0.45368 0.00278 -0.65228 33 O -0.00028 -0.00035 -0.00348 34 O -0.00004 -0.01163 0.67690 35 O -0.04799 -0.00384 -0.01476 36 O 0.04798 -0.00359 -0.01525 37 O -0.00815 -0.00212 -0.00231 38 O 0.00248 -0.00458 -0.00442 39 O 0.00420 -0.00459 0.00036 40 O -0.00357 -0.00248 -0.00305 41 O -0.00099 0.00093 -0.00702 42 O 0.00562 -0.00063 0.00181 43 O -0.00005 -0.00138 1.41238 44 O 0.00003 0.00253 1.41100 45 O 0.00016 0.00048 1.40644 46 Ru 0.00001 0.00076 1.59775 47 Ru 0.00013 0.00060 -2.39311 48 Ru -0.00034 0.01448 0.42628 49 Ru -0.00007 0.00168 -0.48721 50 Ru -0.00001 -0.00618 -0.00198 51 Ru -0.00078 0.00054 0.00129 52 Ru 0.00508 0.01760 0.00802 53 Ti 0.00639 -0.01517 0.00212 54 Ru 0.00002 -0.00115 1.59748 55 Ru -0.00019 0.00470 -2.37044 56 Ru -0.00016 -0.02594 0.43589 57 Ru -0.00032 0.07382 -0.26041 58 Ru -0.00002 0.00009 -0.00278 59 Ru 0.00097 -0.00293 0.00760 60 Ru 0.00340 0.00105 -0.00012 61 Ru 0.00006 0.00033 1.59384 62 Ru -0.00018 -0.00548 -2.37264 63 Ru -0.00029 -0.00008 0.48969 64 Ru -0.00001 -0.06793 -0.25839 65 Ru -0.00023 -0.00426 0.00543 66 Ru 0.00077 0.00588 0.01097 67 Ru -0.00235 0.00755 -0.00665 68 O 0.02072 -0.01472 0.01902 69 O -0.01119 0.04743 0.02165 70 O -0.00518 -0.03360 0.03074 71 O -0.00973 -0.00024 -0.02967 72 Ti -0.00083 -0.03312 0.03210 73 Ti -0.00407 0.01789 0.03798 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O OTi RuO 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 3.197500 -0.007311 20.182940 ( 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 -0.001626 0.100876 23.358068 ( 0.0000, 0.0000, 0.0000) 9 O 3.196929 -0.001636 22.761874 ( 0.0000, 0.0000, 0.0000) 10 O 1.259815 1.551037 21.382164 ( 0.0000, 0.0000, 0.0000) 11 O 5.134920 1.550856 21.381823 ( 0.0000, 0.0000, 0.0000) 12 O -0.005046 -0.065265 25.867486 ( 0.0000, 0.0000, 0.0000) 13 O 4.415152 1.551146 24.674522 ( 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 3.197559 3.111397 20.184826 ( 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 -0.002855 2.988130 23.355446 ( 0.0000, 0.0000, 0.0000) 23 O 3.197464 3.104418 22.758374 ( 0.0000, 0.0000, 0.0000) 24 O 1.229505 4.655536 21.440659 ( 0.0000, 0.0000, 0.0000) 25 O 5.164870 4.655618 21.440456 ( 0.0000, 0.0000, 0.0000) 26 O -0.003880 3.163783 25.867017 ( 0.0000, 0.0000, 0.0000) 27 O 4.437708 4.672160 24.637444 ( 0.0000, 0.0000, 0.0000) 28 O 1.950869 4.671312 24.627880 ( 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 3.197459 6.215477 20.193978 ( 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 -0.004820 6.213355 23.570567 ( 0.0000, 0.0000, 0.0000) 38 O 3.196957 6.215578 22.727675 ( 0.0000, 0.0000, 0.0000) 39 O 1.229717 7.771206 21.441079 ( 0.0000, 0.0000, 0.0000) 40 O 5.164816 7.771279 21.440987 ( 0.0000, 0.0000, 0.0000) 41 O 4.437334 7.751396 24.651638 ( 0.0000, 0.0000, 0.0000) 42 O 1.951235 7.752987 24.648712 ( 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 -0.000315 0.017070 21.354334 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197485 1.550913 21.473618 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194603 -0.004012 24.867181 ( 0.0000, 0.0000, 0.0000) 53 Ti -0.003113 1.543066 24.953877 ( 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 -0.000491 3.084772 21.353765 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196971 4.653047 21.471203 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194609 3.105565 24.863435 ( 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 -0.000714 6.214251 21.443264 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197178 7.778305 21.471541 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194125 6.212082 24.837723 ( 0.0000, 0.0000, 0.0000) 68 O 3.187211 6.191139 26.537652 ( 0.0000, 0.0000, 0.0000) 69 O 3.191145 3.161633 26.555306 ( 0.0000, 0.0000, 0.0000) 70 O 3.193358 -0.049055 26.559576 ( 0.0000, 0.0000, 0.0000) 71 O 1.975330 1.550820 24.674422 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002486 8.008776 24.454576 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002669 4.401617 24.457445 ( 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 01:48:37 -3.92 +inf -537.326280 3 1 iter: 2 01:49:38 -2.42 -2.55 -546.640486 3 1 iter: 3 01:50:38 -2.67 -1.63 -537.536144 3 1 iter: 4 01:51:39 -3.35 -2.67 -537.371101 4 1 iter: 5 01:52:39 -3.80 -2.84 -537.318377 2 1 iter: 6 01:53:40 -4.06 -3.20 -537.285686 3 1 iter: 7 01:54:40 -4.61 -4.08 -537.283833 2 1 iter: 8 01:55:41 -5.06 -4.11 -537.284472 2 1 iter: 9 01:56:41 -5.45 -4.10 -537.284820 2 1 iter: 10 01:57:41 -5.77 -4.27 -537.285231 2 1 iter: 11 01:58:41 -6.07 -4.16 -537.284833 2 1 iter: 12 01:59:42 -6.26 -4.29 -537.283616 2 1 iter: 13 02:00:42 -6.57 -4.73 -537.283731 2 1 iter: 14 02:01:43 -6.74 -4.75 -537.283481 2 1 iter: 15 02:02:43 -6.98 -4.93 -537.283229 2 1 iter: 16 02:03:43 -7.38 -4.85 -537.283865 2 1 iter: 17 02:04:43 -7.54 -4.68 -537.283500 2 1 Converged after 17 iterations. Dipole moment: (-54.819984, -43.648401, -0.308890) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.387820 Potential: -599.250595 External: +0.000000 XC: -398.447451 Entropy (-ST): -1.694726 Local: +24.874089 -------------------------- Free energy: -538.130863 Extrapolated: -537.283500 Dipole-layer corrected work functions: 5.684972, 6.622118 eV Fermi level: -6.15355 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28849 0.52936 0 335 -6.23258 0.45860 0 336 -6.17734 0.37281 0 337 -6.08681 0.22606 1 334 -6.20944 0.42414 1 335 -6.16659 0.35504 1 336 -6.14920 0.32609 1 337 -6.13025 0.29468 No gap Forces in eV/Ang: 0 O 0.00002 -0.02930 -0.31896 1 O -0.00002 -0.00882 0.53661 2 O -0.45231 0.00002 -0.65533 3 O 0.45226 0.00002 -0.65531 4 O -0.00079 -0.00407 -0.00532 5 O 0.00033 -0.09616 -0.17008 6 O -0.04932 -0.00054 -0.01330 7 O 0.04934 -0.00057 -0.01332 8 O 0.00259 0.02796 -0.02546 9 O -0.00015 -0.00581 -0.00508 10 O -0.00286 -0.00326 0.00428 11 O 0.00272 -0.00282 0.00252 12 O 0.00128 -0.01327 -0.00444 13 O -0.01236 0.00449 -0.02226 14 O 0.00003 0.02446 -0.31894 15 O -0.00000 0.01008 0.53694 16 O -0.45383 -0.00294 -0.65250 17 O 0.45382 -0.00290 -0.65254 18 O -0.00063 0.00499 -0.00228 19 O 0.00053 0.07930 -0.17718 20 O -0.04894 -0.00048 -0.01354 21 O 0.04907 -0.00073 -0.01376 22 O 0.00074 -0.03382 -0.02834 23 O -0.00099 0.00292 -0.01347 24 O 0.00674 -0.00252 -0.00135 25 O -0.00662 -0.00474 -0.00299 26 O 0.00221 0.00002 -0.00602 27 O 0.00168 0.00376 -0.00562 28 O -0.00640 0.00313 0.00298 29 O 0.00002 -0.00083 -0.30618 30 O 0.00017 -0.00082 0.52080 31 O -0.45399 0.00286 -0.65273 32 O 0.45399 0.00281 -0.65275 33 O 0.00032 0.00139 0.00159 34 O 0.00029 -0.01256 0.67659 35 O -0.04817 -0.00375 -0.01555 36 O 0.04816 -0.00350 -0.01593 37 O -0.00472 0.00022 -0.00356 38 O 0.00029 -0.00501 0.00110 39 O 0.00752 -0.00401 -0.00214 40 O -0.00717 -0.00183 -0.00477 41 O 0.00363 0.00433 -0.00548 42 O 0.00205 0.00064 0.00252 43 O -0.00003 -0.00121 1.41080 44 O 0.00004 0.00246 1.40940 45 O 0.00012 0.00045 1.40461 46 Ru 0.00002 0.00080 1.59764 47 Ru 0.00006 0.00065 -2.39672 48 Ru -0.00025 0.01587 0.42309 49 Ru -0.00012 0.00162 -0.48982 50 Ru -0.00038 -0.00968 0.00445 51 Ru -0.00126 0.00072 0.00761 52 Ru 0.00153 0.02490 0.00730 53 Ti 0.00668 -0.01513 0.01435 54 Ru 0.00003 -0.00114 1.59739 55 Ru -0.00013 0.00502 -2.37375 56 Ru -0.00006 -0.02722 0.43293 57 Ru -0.00042 0.07426 -0.26264 58 Ru 0.00008 0.00260 0.00571 59 Ru 0.00096 -0.00316 0.00908 60 Ru 0.00013 -0.01396 -0.00228 61 Ru 0.00007 0.00029 1.59368 62 Ru -0.00013 -0.00583 -2.37599 63 Ru -0.00029 -0.00035 0.48628 64 Ru -0.00012 -0.06805 -0.26050 65 Ru -0.00045 -0.00551 0.00861 66 Ru 0.00086 0.00547 0.01228 67 Ru -0.00144 0.00536 -0.00753 68 O 0.01957 -0.01537 0.02263 69 O -0.00998 0.04529 0.01086 70 O -0.00606 -0.03145 0.01858 71 O -0.00392 -0.00130 -0.02989 72 Ti 0.00131 -0.03429 0.03292 73 Ti -0.00243 0.01872 0.04058 Writing to Ti-ACE1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.749 3.748 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 469.279 469.279 1.1% | Hamiltonian: 18.844 0.005 0.0% | Atomic: 2.356 0.030 0.0% | XC Correction: 2.326 2.326 0.0% | Calculate atomic Hamiltonians: 0.290 0.290 0.0% | Communicate: 7.883 7.883 0.0% | Hartree integrate/restrict: 0.180 0.180 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.055 1.896 0.0% | Communicate bwd 0: 0.565 0.565 0.0% | Communicate bwd 1: 0.661 0.661 0.0% | Communicate fwd 0: 0.551 0.551 0.0% | Communicate fwd 1: 0.681 0.681 0.0% | fft: 0.316 0.316 0.0% | fft2: 0.385 0.385 0.0% | XC 3D grid: 3.058 3.058 0.0% | vbar: 0.018 0.018 0.0% | LCAO initialization: 50.723 4.475 0.0% | LCAO eigensolver: 22.812 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.807 6.807 0.0% | Orbital Layouts: 15.911 15.911 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.074 0.074 0.0% | LCAO to grid: 19.447 19.447 0.0% | Set positions (LCAO WFS): 3.988 3.287 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: 0.373 0.373 0.0% | mktci: 0.322 0.322 0.0% | Redistribute: 0.044 0.044 0.0% | SCF-cycle: 42504.437 1.741 0.0% | Davidson: 41813.195 7226.371 16.2% |-----| Apply hamiltonian: 1047.249 1047.249 2.4% || Subspace diag: 6157.230 0.440 0.0% | calc_h_matrix: 2453.369 1666.951 3.7% || Apply hamiltonian: 786.418 786.418 1.8% || diagonalize: 423.906 423.906 1.0% | rotate_psi: 3279.515 3279.515 7.4% |--| calc. matrices: 17424.426 12532.420 28.2% |----------| Apply hamiltonian: 4892.005 4892.005 11.0% |---| diagonalize: 3536.047 3536.047 7.9% |--| rotate_psi: 6421.872 6421.872 14.4% |-----| Density: 87.733 0.023 0.0% | Atomic density matrices: 11.503 11.503 0.0% | Mix: 3.618 3.618 0.0% | Multipole moments: 0.874 0.874 0.0% | Pseudo density: 71.715 71.699 0.2% | Symmetrize density: 0.016 0.016 0.0% | Hamiltonian: 419.804 0.100 0.0% | Atomic: 52.839 0.682 0.0% | XC Correction: 52.157 52.157 0.1% | Calculate atomic Hamiltonians: 6.354 6.354 0.0% | Communicate: 175.751 175.751 0.4% | Hartree integrate/restrict: 4.018 4.018 0.0% | Poisson: 112.391 42.172 0.1% | Communicate bwd 0: 12.627 12.627 0.0% | Communicate bwd 1: 14.494 14.494 0.0% | Communicate fwd 0: 11.959 11.959 0.0% | Communicate fwd 1: 15.014 15.014 0.0% | fft: 7.469 7.469 0.0% | fft2: 8.655 8.655 0.0% | XC 3D grid: 67.961 67.961 0.2% | vbar: 0.389 0.389 0.0% | Orthonormalize: 181.965 0.040 0.0% | calc_s_matrix: 31.950 31.950 0.1% | inverse-cholesky: 80.929 80.929 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 69.041 69.041 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1440.716 1440.716 3.2% || ------------------------------------------------------------------- Total: 44487.793 100.0% Memory usage: 501.69 MiB Date: Wed Aug 23 02:05:05 2023