___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node496.cluster Date: Thu Feb 3 01:36:55 2022 Arch: x86_64 Pid: 27237 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization Reference energy: -2960198.189405 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.92 MiB Calculator: 228.12 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 4.00 MiB Mixer: 0.59 MiB Hamiltonian: 1.28 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.69 MiB Arrays psit_nG: 144.84 MiB Eigensolver: 74.78 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 412 Bands to converge: occupied states only Number of valence electrons: 680 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set O Ru O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197722 -0.002287 20.156376 ( 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 -0.000637 -0.037149 23.374046 ( 0.0000, 0.0000, 0.0000) 9 O 3.197749 -0.044278 22.756993 ( 0.0000, 0.0000, 0.0000) 10 O 1.250441 1.541185 21.421230 ( 0.0000, 0.0000, 0.0000) 11 O 5.144982 1.541242 21.421099 ( 0.0000, 0.0000, 0.0000) 12 O -0.000182 0.023877 25.760977 ( 0.0000, 0.0000, 0.0000) 13 O 4.426625 1.560171 24.606849 ( 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 3.197748 3.105168 20.195698 ( 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 -0.000231 3.117547 23.350969 ( 0.0000, 0.0000, 0.0000) 23 O 3.197673 3.105528 22.700415 ( 0.0000, 0.0000, 0.0000) 24 O 1.254301 4.678521 21.420274 ( 0.0000, 0.0000, 0.0000) 25 O 5.141170 4.678511 21.420253 ( 0.0000, 0.0000, 0.0000) 26 O -0.000008 3.103062 25.889422 ( 0.0000, 0.0000, 0.0000) 27 O 4.419901 4.656324 24.661307 ( 0.0000, 0.0000, 0.0000) 28 O 1.974818 4.654862 24.661055 ( 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 3.197679 6.223471 20.159427 ( 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 -0.000110 6.247437 23.374285 ( 0.0000, 0.0000, 0.0000) 38 O 3.197532 6.246705 22.781082 ( 0.0000, 0.0000, 0.0000) 39 O 1.233472 7.776847 21.407582 ( 0.0000, 0.0000, 0.0000) 40 O 5.161871 7.776734 21.407560 ( 0.0000, 0.0000, 0.0000) 41 O 4.414250 7.764500 24.723508 ( 0.0000, 0.0000, 0.0000) 42 O 1.980476 7.765439 24.722819 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000060 0.005008 21.425369 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197780 1.523829 21.438627 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197271 0.007487 24.876002 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000380 1.597530 24.682949 ( 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 0.000043 3.111438 21.413192 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197720 4.678184 21.445966 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197539 3.105078 24.838603 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000246 4.615318 24.697468 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000022 6.213408 21.425252 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000387 7.769907 24.701814 ( 0.0000, 0.0000, 0.0000) 68 O 3.192376 6.159083 26.630161 ( 0.0000, 0.0000, 0.0000) 69 O 3.200361 3.048092 26.537765 ( 0.0000, 0.0000, 0.0000) 70 O 3.197753 0.091834 26.572053 ( 0.0000, 0.0000, 0.0000) 71 O 1.968387 1.560917 24.607452 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197298 6.207454 24.935599 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197665 7.725472 21.583427 ( 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 01:38:51 +0.43 +inf -630.921137 3 1 iter: 2 01:39:46 +1.48 -1.07 -1696.302167 38 1 iter: 3 01:40:42 -0.04 -0.68 -594.165772 39 1 iter: 4 01:41:37 +1.12 -1.11 -702.409789 4 1 iter: 5 01:42:33 +1.12 -1.06 -699.526615 36 1 iter: 6 01:43:28 +0.54 -1.05 -626.634702 35 1 iter: 7 01:44:23 -0.54 -1.16 -577.236469 38 1 iter: 8 01:45:19 -0.61 -1.23 -539.359856 38 1 iter: 9 01:46:14 -1.16 -1.44 -545.013854 4 1 iter: 10 01:47:10 -1.44 -1.39 -534.121399 4 1 iter: 11 01:48:07 -1.59 -1.49 -531.707282 3 1 iter: 12 01:49:02 -1.70 -1.54 -532.107408 36 1 iter: 13 01:49:57 -1.82 -1.54 -530.459517 3 1 iter: 14 01:50:53 -1.61 -1.61 -530.579074 3 1 iter: 15 01:51:49 -1.63 -1.68 -547.164703 3 1 iter: 16 01:52:44 -1.69 -1.46 -530.952377 3 1 iter: 17 01:53:39 -2.19 -1.75 -529.948515 3 1 iter: 18 01:54:35 -2.02 -1.89 -530.415314 35 1 iter: 19 01:55:30 -2.26 -1.84 -531.241843 36 1 iter: 20 01:56:27 -2.66 -1.86 -529.571509 4 1 iter: 21 01:57:22 -2.48 -2.11 -530.061978 3 1 iter: 22 01:58:18 -2.76 -2.15 -529.650128 3 1 iter: 23 01:59:15 -3.06 -2.19 -529.555786 3 1 iter: 24 02:00:10 -3.10 -2.37 -529.841935 3 1 iter: 25 02:01:05 -3.23 -2.23 -529.595145 3 1 iter: 26 02:02:01 -3.57 -2.39 -529.531779 3 1 iter: 27 02:02:57 -3.66 -2.42 -529.512832 3 1 iter: 28 02:03:52 -3.30 -2.46 -529.341599 3 1 iter: 29 02:04:47 -3.96 -2.58 -529.330702 2 1 iter: 30 02:05:43 -4.31 -2.88 -529.351872 3 1 iter: 31 02:06:38 -4.39 -2.81 -529.324259 3 1 iter: 32 02:07:34 -4.31 -2.99 -529.321121 3 1 iter: 33 02:08:29 -4.71 -3.00 -529.333570 3 1 iter: 34 02:09:26 -5.15 -3.05 -529.331240 2 1 iter: 35 02:10:21 -4.79 -3.09 -529.320052 3 1 iter: 36 02:11:17 -4.83 -3.09 -529.336750 3 1 iter: 37 02:12:12 -4.94 -3.14 -529.327883 2 1 iter: 38 02:13:08 -5.05 -3.47 -529.325735 2 1 iter: 39 02:14:03 -5.17 -3.52 -529.327312 2 1 iter: 40 02:14:59 -5.80 -3.55 -529.327762 2 1 iter: 41 02:15:54 -6.16 -3.62 -529.324721 2 1 iter: 42 02:16:49 -6.68 -3.71 -529.327395 2 1 iter: 43 02:17:45 -6.51 -3.69 -529.326974 3 1 iter: 44 02:18:40 -6.23 -3.79 -529.323934 2 1 iter: 45 02:19:36 -6.26 -3.88 -529.324698 2 1 iter: 46 02:20:31 -6.43 -3.88 -529.326700 2 1 iter: 47 02:21:26 -6.44 -3.90 -529.325939 2 1 iter: 48 02:22:22 -6.15 -4.06 -529.325862 2 1 iter: 49 02:23:17 -6.32 -4.30 -529.326594 2 1 iter: 50 02:24:15 -6.58 -4.15 -529.325075 2 1 iter: 51 02:25:10 -6.85 -4.31 -529.325541 2 1 iter: 52 02:26:05 -7.29 -4.39 -529.326194 2 1 iter: 53 02:27:01 -7.43 -4.39 -529.325880 2 1 Converged after 53 iterations. Dipole moment: (-57.079500, -49.674113, -0.264899) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +398.025638 Potential: -564.467979 External: +0.000000 XC: -385.589612 Entropy (-ST): -1.825624 Local: +23.618884 -------------------------- Free energy: -530.238692 Extrapolated: -529.325880 Dipole-layer corrected work functions: 5.687164, 6.490846 eV Fermi level: -6.08901 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.15613 0.44119 0 339 -6.11043 0.36891 0 340 -6.06532 0.29403 0 341 -6.04384 0.25932 1 338 -6.13007 0.40083 1 339 -6.10258 0.35593 1 340 -6.07386 0.30813 1 341 -6.04659 0.26368 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.01661 -0.30707 1 O 0.00006 0.06194 0.53040 2 O -0.45663 -0.00151 -0.66710 3 O 0.45662 -0.00153 -0.66709 4 O -0.00026 0.01454 -0.01116 5 O 0.00004 0.19322 0.39512 6 O -0.06337 0.00420 -0.03773 7 O 0.06339 0.00423 -0.03759 8 O 0.00080 0.17804 0.04086 9 O -0.00073 -0.02294 -0.06322 10 O 0.05075 0.00714 0.04662 11 O -0.05082 0.00734 0.04635 12 O 0.00010 -0.08473 -0.16687 13 O -0.01067 0.00487 -0.01678 14 O 0.00000 0.00588 -0.36051 15 O -0.00012 0.00304 0.48655 16 O -0.46006 -0.00329 -0.66772 17 O 0.46009 -0.00325 -0.66771 18 O -0.00035 -0.01380 -0.03472 19 O 0.00022 -0.15125 0.34819 20 O -0.07808 0.00864 -0.03036 21 O 0.07816 0.00849 -0.03033 22 O 0.00027 0.09658 0.22622 23 O 0.00074 0.00181 -0.05919 24 O 0.00635 0.03970 -0.01324 25 O -0.00678 0.04035 -0.01315 26 O -0.00168 0.09349 -0.69882 27 O 0.33986 0.18568 0.32635 28 O -0.34000 0.18594 0.32078 29 O 0.00001 0.01849 -0.32384 30 O 0.00009 -0.04774 0.51654 31 O -0.45441 0.00357 -0.66325 32 O 0.45440 0.00355 -0.66326 33 O 0.00004 0.00579 0.01581 34 O 0.00011 0.00778 0.36213 35 O 0.00074 -0.01373 -0.08553 36 O -0.00067 -0.01363 -0.08559 37 O 0.00048 -0.22809 0.78559 38 O 0.00017 -0.01290 0.00148 39 O -0.00608 -0.00695 -0.01467 40 O 0.00596 -0.00655 -0.01468 41 O 0.33089 -0.18329 0.30321 42 O -0.33214 -0.18199 0.29895 43 O -0.00002 0.02799 1.41231 44 O -0.00009 0.00521 1.41936 45 O 0.00004 -0.03477 1.41189 46 Ru 0.00000 -0.00173 1.61276 47 Ru 0.00011 -0.04925 -2.37258 48 Ru -0.00022 0.00865 0.49092 49 Ru -0.00015 -0.01509 -0.36315 50 Ru 0.00040 -0.53994 0.04849 51 Ru 0.00001 -0.00017 0.00316 52 Ru 0.00254 0.07892 -0.03811 53 Ru 0.00114 -0.57685 0.29900 54 Ru 0.00002 0.00461 1.63509 55 Ru 0.00005 0.04716 -2.37122 56 Ru 0.00029 -0.01162 0.42359 57 Ru -0.00013 0.06154 -0.35360 58 Ru -0.00049 0.39184 0.03812 59 Ru -0.00040 -0.00338 -0.00623 60 Ru -0.00135 -0.02703 -0.10583 61 Ru -0.00012 -0.08370 -0.57511 62 Ru 0.00000 -0.00111 1.62263 63 Ru -0.00008 -0.00533 -2.43577 64 Ru -0.00021 0.00107 0.31117 65 Ru -0.00018 -0.05803 -0.30989 66 Ru 0.00001 -0.01187 -0.08695 67 Ru 0.00271 0.65004 -1.00345 68 O -0.01120 -0.05751 0.45152 69 O 0.00073 0.01468 0.06788 70 O -0.00023 0.00990 0.10860 71 O 0.01057 0.00167 -0.01783 72 Ru -0.00114 0.02087 -0.61593 73 Ti 0.00031 0.01919 0.00251 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197718 -0.002079 20.156217 ( 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 -0.000625 -0.034605 23.374630 ( 0.0000, 0.0000, 0.0000) 9 O 3.197739 -0.044606 22.756090 ( 0.0000, 0.0000, 0.0000) 10 O 1.251166 1.541287 21.421896 ( 0.0000, 0.0000, 0.0000) 11 O 5.144256 1.541347 21.421761 ( 0.0000, 0.0000, 0.0000) 12 O -0.000181 0.022667 25.758594 ( 0.0000, 0.0000, 0.0000) 13 O 4.426472 1.560241 24.606609 ( 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 3.197743 3.104971 20.195202 ( 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 -0.000227 3.118927 23.354201 ( 0.0000, 0.0000, 0.0000) 23 O 3.197683 3.105554 22.699569 ( 0.0000, 0.0000, 0.0000) 24 O 1.254392 4.679088 21.420085 ( 0.0000, 0.0000, 0.0000) 25 O 5.141073 4.679087 21.420065 ( 0.0000, 0.0000, 0.0000) 26 O -0.000032 3.104398 25.879438 ( 0.0000, 0.0000, 0.0000) 27 O 4.424756 4.658977 24.665970 ( 0.0000, 0.0000, 0.0000) 28 O 1.969960 4.657518 24.665638 ( 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 3.197679 6.223553 20.159653 ( 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 -0.000103 6.244178 23.385508 ( 0.0000, 0.0000, 0.0000) 38 O 3.197534 6.246521 22.781104 ( 0.0000, 0.0000, 0.0000) 39 O 1.233385 7.776748 21.407373 ( 0.0000, 0.0000, 0.0000) 40 O 5.161956 7.776640 21.407351 ( 0.0000, 0.0000, 0.0000) 41 O 4.418977 7.761882 24.727839 ( 0.0000, 0.0000, 0.0000) 42 O 1.975731 7.762839 24.727090 ( 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 -0.000054 -0.002705 21.426062 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197780 1.523827 21.438672 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197307 0.008614 24.875458 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000363 1.589289 24.687220 ( 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 0.000036 3.117036 21.413737 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197714 4.678135 21.445877 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197519 3.104692 24.837091 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000248 4.614123 24.689252 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000022 6.213239 21.424009 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000348 7.779194 24.687479 ( 0.0000, 0.0000, 0.0000) 68 O 3.192216 6.158261 26.636611 ( 0.0000, 0.0000, 0.0000) 69 O 3.200372 3.048302 26.538735 ( 0.0000, 0.0000, 0.0000) 70 O 3.197749 0.091976 26.573605 ( 0.0000, 0.0000, 0.0000) 71 O 1.968538 1.560941 24.607197 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197282 6.207752 24.926800 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197670 7.725747 21.583463 ( 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 02:29:11 -2.32 +inf -529.626195 3 1 iter: 2 02:30:07 -1.95 -2.34 -557.625650 4 1 iter: 3 02:31:03 -2.17 -1.40 -529.549555 4 1 iter: 4 02:31:58 -2.99 -2.52 -529.542438 3 1 iter: 5 02:32:53 -3.54 -2.64 -529.464614 3 1 iter: 6 02:33:49 -3.89 -2.73 -529.410449 3 1 iter: 7 02:34:45 -4.12 -3.15 -529.387572 3 1 iter: 8 02:35:40 -4.85 -3.29 -529.404108 2 1 iter: 9 02:36:36 -4.56 -3.16 -529.386028 3 1 iter: 10 02:37:31 -5.03 -2.96 -529.386147 3 1 iter: 11 02:38:27 -5.05 -3.17 -529.388952 2 1 iter: 12 02:39:22 -5.16 -3.66 -529.387293 2 1 iter: 13 02:40:17 -5.12 -3.61 -529.388245 2 1 iter: 14 02:41:13 -5.44 -3.90 -529.391458 2 1 iter: 15 02:42:09 -6.15 -3.91 -529.389178 2 1 iter: 16 02:43:04 -6.17 -4.07 -529.388722 2 1 iter: 17 02:44:00 -6.51 -3.92 -529.389550 2 1 iter: 18 02:44:55 -6.80 -4.22 -529.389138 2 1 iter: 19 02:45:50 -7.00 -4.18 -529.388815 2 1 iter: 20 02:46:46 -6.98 -4.12 -529.390977 2 1 iter: 21 02:47:41 -6.78 -4.17 -529.390035 2 1 iter: 22 02:48:37 -6.95 -4.30 -529.389385 2 1 iter: 23 02:49:32 -7.14 -4.43 -529.389378 2 1 iter: 24 02:50:28 -7.39 -4.59 -529.389620 2 1 iter: 25 02:51:23 -7.53 -4.81 -529.389417 2 1 Converged after 25 iterations. Dipole moment: (-57.069711, -49.408334, -0.275841) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +398.064293 Potential: -564.451934 External: +0.000000 XC: -385.746636 Entropy (-ST): -1.827809 Local: +23.658764 -------------------------- Free energy: -530.303321 Extrapolated: -529.389417 Dipole-layer corrected work functions: 5.686417, 6.523296 eV Fermi level: -6.10486 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17176 0.44086 0 339 -6.12317 0.36377 0 340 -6.08002 0.29215 0 341 -6.06166 0.26243 1 338 -6.14595 0.40088 1 339 -6.11877 0.35648 1 340 -6.09270 0.31311 1 341 -6.06383 0.26590 Gap: 0.026 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.01702 -0.31115 1 O 0.00006 0.06141 0.52877 2 O -0.45664 -0.00160 -0.66131 3 O 0.45662 -0.00162 -0.66130 4 O -0.00023 -0.00122 0.00283 5 O 0.00006 0.16137 0.40547 6 O -0.06224 0.00409 -0.04013 7 O 0.06226 0.00412 -0.04000 8 O 0.00161 0.15969 -0.03902 9 O -0.00059 -0.04270 -0.03539 10 O -0.02989 -0.00920 0.04670 11 O 0.02986 -0.00916 0.04647 12 O 0.00025 -0.04655 -0.07462 13 O -0.01060 -0.01853 -0.01167 14 O 0.00000 0.00524 -0.36106 15 O -0.00012 0.00289 0.48784 16 O -0.46047 -0.00331 -0.66159 17 O 0.46050 -0.00328 -0.66158 18 O -0.00027 -0.01137 -0.02560 19 O 0.00021 -0.13066 0.35507 20 O -0.07810 0.00859 -0.03016 21 O 0.07819 0.00845 -0.03012 22 O 0.00003 0.04806 0.15534 23 O 0.00064 0.01510 -0.03677 24 O 0.02194 0.04981 -0.00506 25 O -0.02235 0.05030 -0.00496 26 O -0.00156 0.00023 -0.61431 27 O 0.24598 0.12584 0.26036 28 O -0.24435 0.12866 0.25714 29 O 0.00001 0.01796 -0.33009 30 O 0.00009 -0.04754 0.51651 31 O -0.45453 0.00359 -0.65701 32 O 0.45453 0.00357 -0.65702 33 O -0.00000 0.01685 0.01530 34 O 0.00010 0.01476 0.35248 35 O 0.00117 -0.01307 -0.08500 36 O -0.00110 -0.01297 -0.08507 37 O 0.00065 -0.17198 0.48428 38 O 0.00022 -0.01386 0.01266 39 O 0.01794 -0.04665 0.00671 40 O -0.01796 -0.04624 0.00671 41 O 0.28030 -0.10557 0.23869 42 O -0.28196 -0.10573 0.23927 43 O -0.00002 0.02749 1.41218 44 O -0.00009 0.00510 1.41973 45 O 0.00004 -0.03440 1.41205 46 Ru 0.00000 -0.00135 1.62269 47 Ru 0.00011 -0.04929 -2.37063 48 Ru -0.00023 0.01001 0.48511 49 Ru -0.00014 -0.01277 -0.35525 50 Ru 0.00026 -0.21976 -0.02433 51 Ru -0.00001 0.00688 -0.01850 52 Ru 0.00178 0.04191 0.07224 53 Ru 0.00099 -0.32182 0.19537 54 Ru 0.00002 0.00461 1.64401 55 Ru 0.00005 0.04779 -2.36887 56 Ru 0.00029 -0.01117 0.41923 57 Ru -0.00012 0.05172 -0.35198 58 Ru -0.00040 0.20963 0.04809 59 Ru -0.00034 -0.00415 -0.02437 60 Ru -0.00108 0.02785 -0.00800 61 Ru -0.00035 -0.04458 -0.48498 62 Ru 0.00000 -0.00153 1.63433 63 Ru -0.00008 -0.00562 -2.43349 64 Ru -0.00022 0.00043 0.30747 65 Ru -0.00018 -0.04884 -0.30867 66 Ru -0.00000 -0.06391 -0.04268 67 Ru 0.00195 0.40865 -0.75626 68 O -0.00373 -0.03568 -0.10179 69 O -0.00032 0.01515 -0.02660 70 O -0.00029 0.00819 0.02090 71 O 0.01092 -0.02116 -0.01271 72 Ru -0.00306 -0.01932 -0.01926 73 Ti 0.00026 0.02533 -0.03601 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197708 -0.002014 20.156235 ( 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 -0.000561 -0.027503 23.373531 ( 0.0000, 0.0000, 0.0000) 9 O 3.197712 -0.046319 22.754336 ( 0.0000, 0.0000, 0.0000) 10 O 1.250471 1.541009 21.423932 ( 0.0000, 0.0000, 0.0000) 11 O 5.144950 1.541072 21.423787 ( 0.0000, 0.0000, 0.0000) 12 O -0.000171 0.020349 25.754644 ( 0.0000, 0.0000, 0.0000) 13 O 4.426009 1.559609 24.606062 ( 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 3.197730 3.104456 20.194017 ( 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 -0.000224 3.121389 23.361510 ( 0.0000, 0.0000, 0.0000) 23 O 3.197712 3.106112 22.697796 ( 0.0000, 0.0000, 0.0000) 24 O 1.255231 4.681184 21.419803 ( 0.0000, 0.0000, 0.0000) 25 O 5.140216 4.681206 21.419787 ( 0.0000, 0.0000, 0.0000) 26 O -0.000101 3.105111 25.852011 ( 0.0000, 0.0000, 0.0000) 27 O 4.436192 4.664916 24.677822 ( 0.0000, 0.0000, 0.0000) 28 O 1.958583 4.663561 24.677332 ( 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 3.197679 6.224205 20.160324 ( 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 -0.000076 6.236255 23.408900 ( 0.0000, 0.0000, 0.0000) 38 O 3.197543 6.245924 22.781571 ( 0.0000, 0.0000, 0.0000) 39 O 1.233986 7.775013 21.407504 ( 0.0000, 0.0000, 0.0000) 40 O 5.161353 7.774923 21.407482 ( 0.0000, 0.0000, 0.0000) 41 O 4.431582 7.756692 24.738735 ( 0.0000, 0.0000, 0.0000) 42 O 1.963056 7.757653 24.737975 ( 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 -0.000042 -0.014704 21.425550 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197779 1.524073 21.438028 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197391 0.010721 24.877776 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000319 1.573331 24.696522 ( 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 0.000018 3.127552 21.415759 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197699 4.677960 21.444951 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197470 3.105492 24.836005 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000261 4.611883 24.667423 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000022 6.210844 21.421814 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000258 7.798836 24.652634 ( 0.0000, 0.0000, 0.0000) 68 O 3.191997 6.156541 26.636346 ( 0.0000, 0.0000, 0.0000) 69 O 3.200366 3.048959 26.538287 ( 0.0000, 0.0000, 0.0000) 70 O 3.197737 0.092346 26.575178 ( 0.0000, 0.0000, 0.0000) 71 O 1.969011 1.560190 24.606604 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197163 6.207212 24.921459 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197681 7.726805 21.582183 ( 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 02:53:32 -1.70 +inf -532.481863 4 1 iter: 2 02:54:28 -0.75 -1.92 -725.003637 37 1 iter: 3 02:55:23 -1.40 -1.04 -533.447102 38 1 iter: 4 02:56:19 -1.81 -1.77 -529.791425 37 1 iter: 5 02:57:15 -2.38 -2.47 -529.749872 3 1 iter: 6 02:58:10 -2.95 -2.44 -529.635883 3 1 iter: 7 02:59:06 -3.38 -2.60 -529.530812 3 1 iter: 8 03:00:01 -3.74 -2.77 -529.482016 3 1 iter: 9 03:00:57 -4.03 -2.75 -529.461680 3 1 iter: 10 03:01:52 -4.19 -3.00 -529.460964 3 1 iter: 11 03:02:48 -4.21 -3.09 -529.454000 2 1 iter: 12 03:03:43 -4.31 -3.23 -529.456827 2 1 iter: 13 03:04:39 -4.35 -3.16 -529.469753 3 1 iter: 14 03:05:36 -4.66 -3.13 -529.452848 2 1 iter: 15 03:06:31 -4.87 -3.38 -529.453773 2 1 iter: 16 03:07:27 -5.11 -3.56 -529.459721 2 1 iter: 17 03:08:22 -5.37 -3.64 -529.454156 3 1 iter: 18 03:09:18 -5.82 -3.76 -529.456493 2 1 iter: 19 03:10:14 -5.78 -3.91 -529.460318 2 1 iter: 20 03:11:09 -5.95 -3.63 -529.454999 2 1 iter: 21 03:12:05 -6.00 -3.75 -529.458325 2 1 iter: 22 03:13:01 -6.14 -3.88 -529.455892 2 1 iter: 23 03:13:56 -6.44 -4.31 -529.455499 2 1 iter: 24 03:14:52 -7.07 -4.37 -529.455728 2 1 iter: 25 03:15:47 -7.14 -4.48 -529.456040 2 1 iter: 26 03:16:43 -7.55 -4.54 -529.455647 2 1 Converged after 26 iterations. Dipole moment: (-57.048657, -49.111617, -0.279443) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.140014 Potential: -568.648229 External: +0.000000 XC: -386.668627 Entropy (-ST): -1.833016 Local: +23.637703 -------------------------- Free energy: -530.372155 Extrapolated: -529.455647 Dipole-layer corrected work functions: 5.686177, 6.533982 eV Fermi level: -6.11008 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17688 0.44070 0 339 -6.12210 0.35334 0 340 -6.08893 0.29822 0 341 -6.06678 0.26227 1 338 -6.15122 0.40095 1 339 -6.12570 0.35931 1 340 -6.10533 0.32541 1 341 -6.07427 0.27428 Gap: 0.017 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 -0.01855 -0.31565 1 O 0.00007 0.06022 0.52564 2 O -0.45769 -0.00155 -0.66078 3 O 0.45768 -0.00157 -0.66077 4 O -0.00014 -0.01712 0.01278 5 O 0.00008 0.10753 0.40424 6 O -0.06024 0.00281 -0.04319 7 O 0.06025 0.00283 -0.04308 8 O 0.00311 0.11909 -0.21804 9 O -0.00033 -0.07075 0.02764 10 O -0.10183 -0.01425 0.03523 11 O 0.10180 -0.01455 0.03520 12 O 0.00020 0.03086 0.12429 13 O -0.02622 -0.05008 0.00405 14 O 0.00000 0.00476 -0.35775 15 O -0.00013 0.00265 0.48937 16 O -0.46258 -0.00366 -0.66028 17 O 0.46260 -0.00362 -0.66027 18 O -0.00011 -0.00615 -0.01328 19 O 0.00017 -0.09332 0.36754 20 O -0.07979 0.00945 -0.02892 21 O 0.07988 0.00932 -0.02889 22 O -0.00041 -0.01277 -0.05379 23 O 0.00024 0.04245 0.01036 24 O 0.04970 0.03959 0.01671 25 O -0.05006 0.03976 0.01679 26 O -0.00074 -0.18346 -0.37458 27 O 0.02742 0.03036 0.13482 28 O -0.02797 0.02856 0.13178 29 O 0.00001 0.01650 -0.33627 30 O 0.00009 -0.04700 0.51612 31 O -0.45616 0.00372 -0.65569 32 O 0.45616 0.00369 -0.65570 33 O -0.00005 0.02322 -0.00356 34 O 0.00009 0.01907 0.32447 35 O 0.00051 -0.01184 -0.08496 36 O -0.00045 -0.01175 -0.08506 37 O -0.00002 -0.12467 -0.10162 38 O 0.00017 -0.00334 0.03129 39 O 0.01114 -0.09908 0.04444 40 O -0.01097 -0.09888 0.04453 41 O 0.07744 0.04449 0.09464 42 O -0.07346 0.04279 0.09187 43 O -0.00002 0.02629 1.41030 44 O -0.00009 0.00491 1.41885 45 O 0.00003 -0.03360 1.41111 46 Ru 0.00000 -0.00043 1.62249 47 Ru 0.00011 -0.04918 -2.37335 48 Ru -0.00025 0.01160 0.47175 49 Ru -0.00011 -0.00587 -0.33534 50 Ru 0.00007 0.26086 -0.13758 51 Ru -0.00011 0.00771 -0.02284 52 Ru 0.00037 -0.01751 0.07724 53 Ru 0.00031 0.14762 -0.06396 54 Ru 0.00002 0.00446 1.64168 55 Ru 0.00007 0.04885 -2.37121 56 Ru 0.00028 -0.01122 0.40531 57 Ru -0.00009 0.03464 -0.34631 58 Ru -0.00021 -0.11179 0.05945 59 Ru -0.00011 0.02239 -0.02555 60 Ru 0.00003 0.06651 0.00550 61 Ru -0.00036 0.07767 -0.18806 62 Ru 0.00001 -0.00233 1.63721 63 Ru -0.00009 -0.00601 -2.43556 64 Ru -0.00022 0.00085 0.30136 65 Ru -0.00016 -0.03527 -0.30638 66 Ru -0.00005 -0.08422 0.01790 67 Ru -0.00039 -0.08223 -0.11547 68 O 0.00018 -0.01752 -0.22321 69 O 0.00011 0.01770 -0.02301 70 O -0.00033 -0.00707 0.04717 71 O 0.02692 -0.05072 0.00287 72 Ru -0.00117 -0.01440 0.17291 73 Ti 0.00012 -0.00073 -0.04303 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197703 -0.002243 20.156411 ( 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 -0.000501 -0.024251 23.369940 ( 0.0000, 0.0000, 0.0000) 9 O 3.197702 -0.047734 22.754417 ( 0.0000, 0.0000, 0.0000) 10 O 1.248883 1.540770 21.424868 ( 0.0000, 0.0000, 0.0000) 11 O 5.146537 1.540828 21.424720 ( 0.0000, 0.0000, 0.0000) 12 O -0.000166 0.020357 25.755774 ( 0.0000, 0.0000, 0.0000) 13 O 4.425494 1.558733 24.606020 ( 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 3.197726 3.104259 20.193567 ( 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 -0.000230 3.121735 23.362070 ( 0.0000, 0.0000, 0.0000) 23 O 3.197721 3.106877 22.697601 ( 0.0000, 0.0000, 0.0000) 24 O 1.256159 4.682175 21.420009 ( 0.0000, 0.0000, 0.0000) 25 O 5.139279 4.682204 21.419995 ( 0.0000, 0.0000, 0.0000) 26 O -0.000125 3.102443 25.840832 ( 0.0000, 0.0000, 0.0000) 27 O 4.438875 4.666608 24.682285 ( 0.0000, 0.0000, 0.0000) 28 O 1.955895 4.665234 24.681710 ( 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 3.197679 6.224672 20.160382 ( 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 -0.000072 6.232664 23.412072 ( 0.0000, 0.0000, 0.0000) 38 O 3.197548 6.245768 22.782141 ( 0.0000, 0.0000, 0.0000) 39 O 1.234208 7.773178 21.408206 ( 0.0000, 0.0000, 0.0000) 40 O 5.161134 7.773094 21.408186 ( 0.0000, 0.0000, 0.0000) 41 O 4.435178 7.756322 24.742362 ( 0.0000, 0.0000, 0.0000) 42 O 1.959516 7.757260 24.741540 ( 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 -0.000038 -0.013322 21.423377 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197777 1.524224 21.437598 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197413 0.010895 24.879152 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000306 1.572331 24.697347 ( 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 0.000011 3.128009 21.417067 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197694 4.678304 21.444418 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197461 3.106583 24.835637 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000269 4.612681 24.660291 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000021 6.209177 21.421611 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000246 7.801518 24.644034 ( 0.0000, 0.0000, 0.0000) 68 O 3.191942 6.155893 26.634127 ( 0.0000, 0.0000, 0.0000) 69 O 3.200369 3.049365 26.538090 ( 0.0000, 0.0000, 0.0000) 70 O 3.197730 0.092297 26.576476 ( 0.0000, 0.0000, 0.0000) 71 O 1.969539 1.559281 24.606535 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197128 6.206992 24.921757 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197686 7.726958 21.581354 ( 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 03:18:52 -2.78 +inf -530.468818 3 1 iter: 2 03:19:48 -1.55 -2.15 -614.128142 31 1 iter: 3 03:20:43 -1.76 -1.24 -529.612942 36 1 iter: 4 03:21:39 -2.57 -2.56 -529.555051 3 1 iter: 5 03:22:34 -3.19 -2.64 -529.473401 3 1 iter: 6 03:23:29 -3.66 -2.97 -529.470720 3 1 iter: 7 03:24:25 -3.83 -3.18 -529.474393 2 1 iter: 8 03:25:20 -4.55 -3.39 -529.463736 2 1 iter: 9 03:26:16 -4.67 -3.09 -529.466432 2 1 iter: 10 03:27:11 -4.86 -3.66 -529.470740 2 1 iter: 11 03:28:07 -5.17 -3.62 -529.469277 3 1 iter: 12 03:29:04 -5.43 -3.58 -529.467878 2 1 iter: 13 03:29:59 -5.50 -3.94 -529.468486 2 1 iter: 14 03:30:54 -5.61 -3.83 -529.465317 2 1 iter: 15 03:31:50 -5.99 -3.98 -529.467668 2 1 iter: 16 03:32:45 -6.25 -4.12 -529.467103 2 1 iter: 17 03:33:41 -6.63 -4.33 -529.467186 2 1 iter: 18 03:34:37 -6.98 -4.23 -529.467082 2 1 iter: 19 03:35:32 -7.10 -4.41 -529.467523 2 1 iter: 20 03:36:27 -7.28 -4.23 -529.466819 2 1 iter: 21 03:37:22 -7.50 -4.50 -529.467171 2 1 Converged after 21 iterations. Dipole moment: (-57.046528, -49.340742, -0.279385) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +404.399177 Potential: -569.675206 External: +0.000000 XC: -386.901776 Entropy (-ST): -1.832030 Local: +23.626649 -------------------------- Free energy: -530.383186 Extrapolated: -529.467171 Dipole-layer corrected work functions: 5.685041, 6.532670 eV Fermi level: -6.10886 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17652 0.44200 0 339 -6.12008 0.35203 0 340 -6.08783 0.29841 0 341 -6.06476 0.26101 1 338 -6.15018 0.40124 1 339 -6.12475 0.35977 1 340 -6.10481 0.32658 1 341 -6.07453 0.27667 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 -0.01932 -0.31595 1 O 0.00007 0.06024 0.52423 2 O -0.45743 -0.00170 -0.66006 3 O 0.45742 -0.00172 -0.66005 4 O -0.00010 -0.01047 0.01173 5 O 0.00007 0.10872 0.38608 6 O -0.06031 0.00163 -0.04177 7 O 0.06031 0.00165 -0.04168 8 O 0.00264 0.08952 -0.19131 9 O -0.00016 -0.06829 0.03789 10 O -0.05490 0.00128 0.02136 11 O 0.05486 0.00091 0.02149 12 O 0.00022 0.05342 0.10855 13 O -0.02142 -0.04034 -0.00278 14 O 0.00000 0.00631 -0.35675 15 O -0.00013 0.00239 0.48859 16 O -0.46274 -0.00373 -0.65948 17 O 0.46275 -0.00370 -0.65947 18 O -0.00006 -0.00401 -0.00373 19 O 0.00014 -0.09095 0.37423 20 O -0.08098 0.01029 -0.02822 21 O 0.08107 0.01017 -0.02820 22 O -0.00039 -0.01649 -0.10009 23 O 0.00014 0.04463 0.02360 24 O 0.03953 0.01453 0.02128 25 O -0.03982 0.01460 0.02135 26 O -0.00065 -0.16735 -0.27125 27 O -0.03288 0.02101 0.08765 28 O 0.03003 0.01346 0.08047 29 O 0.00001 0.01587 -0.33528 30 O 0.00009 -0.04719 0.51462 31 O -0.45598 0.00396 -0.65497 32 O 0.45599 0.00394 -0.65497 33 O -0.00006 0.01775 -0.01203 34 O 0.00008 0.01402 0.31587 35 O -0.00038 -0.01157 -0.08535 36 O 0.00044 -0.01148 -0.08546 37 O -0.00019 -0.11124 -0.20090 38 O 0.00019 0.00044 0.04401 39 O -0.02061 -0.07946 0.04583 40 O 0.02075 -0.07929 0.04603 41 O 0.00729 0.03964 0.05757 42 O -0.00364 0.03924 0.05247 43 O -0.00002 0.02650 1.41903 44 O -0.00009 0.00484 1.42667 45 O 0.00003 -0.03351 1.42033 46 Ru 0.00001 -0.00021 1.62344 47 Ru 0.00011 -0.04976 -2.36796 48 Ru -0.00026 0.01158 0.47128 49 Ru -0.00010 -0.00290 -0.33651 50 Ru 0.00011 0.17392 -0.12440 51 Ru -0.00009 0.00705 0.00109 52 Ru 0.00036 -0.02194 0.08000 53 Ru 0.00027 0.07154 -0.11221 54 Ru 0.00002 0.00437 1.64250 55 Ru 0.00007 0.04940 -2.36620 56 Ru 0.00028 -0.01195 0.40315 57 Ru -0.00009 0.03301 -0.34494 58 Ru -0.00013 -0.09361 0.03529 59 Ru -0.00005 0.01846 -0.00975 60 Ru 0.00014 0.03636 0.01039 61 Ru -0.00044 0.09544 -0.09948 62 Ru 0.00001 -0.00235 1.63886 63 Ru -0.00009 -0.00549 -2.42959 64 Ru -0.00023 0.00197 0.30136 65 Ru -0.00016 -0.03709 -0.30793 66 Ru -0.00005 -0.04979 0.01313 67 Ru -0.00006 -0.06699 0.01181 68 O -0.00188 -0.01322 -0.11353 69 O 0.00041 0.01643 -0.01830 70 O -0.00039 -0.01043 0.04149 71 O 0.02202 -0.04006 -0.00383 72 Ru 0.00006 0.01618 0.08875 73 Ti 0.00008 -0.00301 -0.01971 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197697 -0.002658 20.156853 ( 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 -0.000375 -0.018581 23.361766 ( 0.0000, 0.0000, 0.0000) 9 O 3.197687 -0.050912 22.755408 ( 0.0000, 0.0000, 0.0000) 10 O 1.246361 1.540696 21.426337 ( 0.0000, 0.0000, 0.0000) 11 O 5.149057 1.540741 21.426191 ( 0.0000, 0.0000, 0.0000) 12 O -0.000155 0.021717 25.759208 ( 0.0000, 0.0000, 0.0000) 13 O 4.424446 1.556916 24.605825 ( 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 3.197720 3.103948 20.193022 ( 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 -0.000245 3.121835 23.360197 ( 0.0000, 0.0000, 0.0000) 23 O 3.197735 3.108796 22.697984 ( 0.0000, 0.0000, 0.0000) 24 O 1.258028 4.683426 21.420764 ( 0.0000, 0.0000, 0.0000) 25 O 5.137394 4.683465 21.420754 ( 0.0000, 0.0000, 0.0000) 26 O -0.000169 3.095834 25.822115 ( 0.0000, 0.0000, 0.0000) 27 O 4.440965 4.669146 24.689290 ( 0.0000, 0.0000, 0.0000) 28 O 1.953711 4.667518 24.688406 ( 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 3.197677 6.225560 20.160101 ( 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 -0.000074 6.225875 23.411005 ( 0.0000, 0.0000, 0.0000) 38 O 3.197558 6.245627 22.783925 ( 0.0000, 0.0000, 0.0000) 39 O 1.233653 7.769459 21.410052 ( 0.0000, 0.0000, 0.0000) 40 O 5.161695 7.769386 21.410039 ( 0.0000, 0.0000, 0.0000) 41 O 4.439101 7.756551 24.747791 ( 0.0000, 0.0000, 0.0000) 42 O 1.955737 7.757468 24.746751 ( 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 -0.000030 -0.009281 21.418244 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197774 1.524548 21.437384 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197450 0.010641 24.882477 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000284 1.571409 24.695566 ( 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 0.000000 3.127024 21.419170 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197688 4.679085 21.443745 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197454 3.108311 24.835333 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000288 4.615869 24.650133 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000019 6.206486 21.421526 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000229 7.803932 24.634654 ( 0.0000, 0.0000, 0.0000) 68 O 3.191800 6.154821 26.630873 ( 0.0000, 0.0000, 0.0000) 69 O 3.200388 3.050209 26.537624 ( 0.0000, 0.0000, 0.0000) 70 O 3.197711 0.091976 26.579032 ( 0.0000, 0.0000, 0.0000) 71 O 1.970614 1.557439 24.606285 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197103 6.207461 24.922313 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197692 7.727052 21.580211 ( 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 03:39:32 -2.49 +inf -529.555833 3 1 iter: 2 03:40:27 -2.65 -2.61 -534.197758 4 1 iter: 3 03:41:23 -2.90 -1.78 -529.521025 3 1 iter: 4 03:42:19 -3.45 -2.67 -529.581863 3 1 iter: 5 03:43:14 -4.24 -2.72 -529.519416 3 1 iter: 6 03:44:09 -4.24 -2.93 -529.476849 3 1 iter: 7 03:45:04 -5.05 -3.19 -529.487051 2 1 iter: 8 03:46:00 -5.03 -3.38 -529.478471 3 1 iter: 9 03:46:55 -5.33 -3.53 -529.481050 3 1 iter: 10 03:47:50 -5.38 -3.56 -529.478562 3 1 iter: 11 03:48:46 -5.19 -3.58 -529.500570 3 1 iter: 12 03:49:41 -5.24 -3.14 -529.481013 3 1 iter: 13 03:50:37 -5.37 -3.97 -529.480403 2 1 iter: 14 03:51:32 -5.81 -4.01 -529.482074 2 1 iter: 15 03:52:29 -6.15 -4.08 -529.483458 2 1 iter: 16 03:53:24 -6.46 -3.80 -529.481143 2 1 iter: 17 03:54:20 -6.63 -4.32 -529.481666 2 1 iter: 18 03:55:15 -6.56 -4.23 -529.481532 2 1 iter: 19 03:56:10 -7.06 -4.31 -529.481091 2 1 iter: 20 03:57:06 -7.13 -4.39 -529.481216 2 1 iter: 21 03:58:01 -7.18 -4.58 -529.481321 2 1 iter: 22 03:58:57 -7.39 -4.48 -529.480620 2 1 iter: 23 03:59:52 -8.33 -4.64 -529.480859 2 1 Converged after 23 iterations. Dipole moment: (-57.047690, -49.830740, -0.277886) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +405.934074 Potential: -570.936664 External: +0.000000 XC: -387.172979 Entropy (-ST): -1.831981 Local: +23.610700 -------------------------- Free energy: -530.396849 Extrapolated: -529.480859 Dipole-layer corrected work functions: 5.685882, 6.528964 eV Fermi level: -6.10742 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17453 0.44116 0 339 -6.11756 0.35022 0 340 -6.08775 0.30066 0 341 -6.06335 0.26105 1 338 -6.14937 0.40223 1 339 -6.12315 0.35948 1 340 -6.10449 0.32845 1 341 -6.07551 0.28059 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 -0.02090 -0.31880 1 O 0.00007 0.05963 0.52600 2 O -0.45724 -0.00188 -0.66068 3 O 0.45723 -0.00191 -0.66066 4 O -0.00006 -0.00504 0.01205 5 O 0.00005 0.11957 0.35500 6 O -0.05946 0.00060 -0.04093 7 O 0.05946 0.00063 -0.04085 8 O 0.00193 0.06040 -0.11609 9 O -0.00000 -0.05105 0.02400 10 O 0.01345 0.01469 -0.01032 11 O -0.01355 0.01425 -0.01014 12 O 0.00031 0.06654 0.03243 13 O -0.01458 -0.02514 0.00964 14 O 0.00000 0.00834 -0.35380 15 O -0.00013 0.00178 0.49032 16 O -0.46274 -0.00387 -0.66014 17 O 0.46276 -0.00384 -0.66013 18 O -0.00000 0.00062 0.00228 19 O 0.00012 -0.09456 0.37783 20 O -0.08006 0.01122 -0.02819 21 O 0.08015 0.01110 -0.02817 22 O -0.00048 -0.00812 -0.08197 23 O 0.00020 0.03442 0.03396 24 O 0.02311 -0.01187 0.01090 25 O -0.02327 -0.01189 0.01091 26 O -0.00155 -0.08884 -0.20065 27 O -0.06649 0.03029 0.06563 28 O 0.06169 0.02107 0.05682 29 O 0.00001 0.01522 -0.33346 30 O 0.00009 -0.04718 0.51497 31 O -0.45573 0.00423 -0.65555 32 O 0.45574 0.00421 -0.65556 33 O -0.00004 0.00930 -0.01805 34 O 0.00007 0.00339 0.30916 35 O -0.00006 -0.01158 -0.08575 36 O 0.00012 -0.01150 -0.08588 37 O -0.00018 -0.06718 -0.19927 38 O 0.00017 0.00297 0.02886 39 O -0.03176 -0.05381 0.01695 40 O 0.03181 -0.05361 0.01722 41 O -0.02347 0.01305 0.03328 42 O 0.02223 0.01452 0.03043 43 O -0.00002 0.02613 1.41118 44 O -0.00010 0.00462 1.42008 45 O 0.00004 -0.03317 1.41350 46 Ru 0.00000 -0.00018 1.62276 47 Ru 0.00011 -0.04953 -2.37075 48 Ru -0.00028 0.01085 0.46707 49 Ru -0.00009 0.00948 -0.34671 50 Ru 0.00039 0.01002 -0.08355 51 Ru -0.00004 -0.00216 0.03408 52 Ru 0.00025 0.00673 0.04685 53 Ru 0.00042 -0.06724 -0.15135 54 Ru 0.00002 0.00423 1.64100 55 Ru 0.00007 0.04912 -2.37020 56 Ru 0.00028 -0.01348 0.39731 57 Ru -0.00009 0.03043 -0.34681 58 Ru 0.00002 -0.02848 -0.01814 59 Ru -0.00002 0.01934 0.00523 60 Ru -0.00040 -0.02359 0.00865 61 Ru -0.00073 0.13157 -0.01235 62 Ru 0.00001 -0.00215 1.63834 63 Ru -0.00010 -0.00501 -2.43302 64 Ru -0.00024 0.00458 0.29652 65 Ru -0.00016 -0.04684 -0.31676 66 Ru -0.00001 -0.00933 -0.02725 67 Ru 0.00074 -0.05096 0.12872 68 O -0.00423 -0.00046 0.02608 69 O 0.00149 0.00847 0.00544 70 O -0.00052 -0.00982 0.05767 71 O 0.01572 -0.02454 0.00869 72 Ru 0.00053 0.02969 0.00093 73 Ti -0.00008 -0.00018 0.00426 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197688 -0.003195 20.157581 ( 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 -0.000204 -0.011317 23.351091 ( 0.0000, 0.0000, 0.0000) 9 O 3.197671 -0.055247 22.756791 ( 0.0000, 0.0000, 0.0000) 10 O 1.244246 1.540947 21.427525 ( 0.0000, 0.0000, 0.0000) 11 O 5.151168 1.540967 21.427384 ( 0.0000, 0.0000, 0.0000) 12 O -0.000137 0.024520 25.763001 ( 0.0000, 0.0000, 0.0000) 13 O 4.423053 1.554523 24.605944 ( 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 3.197714 3.103651 20.192479 ( 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 -0.000271 3.121875 23.356921 ( 0.0000, 0.0000, 0.0000) 23 O 3.197754 3.111468 22.699098 ( 0.0000, 0.0000, 0.0000) 24 O 1.260428 4.684448 21.421688 ( 0.0000, 0.0000, 0.0000) 25 O 5.134973 4.684496 21.421683 ( 0.0000, 0.0000, 0.0000) 26 O -0.000255 3.087481 25.797850 ( 0.0000, 0.0000, 0.0000) 27 O 4.441930 4.672638 24.698262 ( 0.0000, 0.0000, 0.0000) 28 O 1.952542 4.670564 24.696874 ( 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 3.197674 6.226665 20.159428 ( 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 -0.000078 6.217466 23.406402 ( 0.0000, 0.0000, 0.0000) 38 O 3.197571 6.245535 22.786246 ( 0.0000, 0.0000, 0.0000) 39 O 1.232478 7.764468 21.412140 ( 0.0000, 0.0000, 0.0000) 40 O 5.162876 7.764412 21.412140 ( 0.0000, 0.0000, 0.0000) 41 O 4.442991 7.756848 24.754338 ( 0.0000, 0.0000, 0.0000) 42 O 1.951937 7.757781 24.753035 ( 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 -0.000012 -0.005688 21.411290 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197769 1.524780 21.437995 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197495 0.010770 24.886733 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000250 1.568226 24.690526 ( 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 -0.000010 3.125870 21.420753 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197680 4.680344 21.443168 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197433 3.109352 24.835139 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000326 4.622174 24.639139 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000017 6.203551 21.420565 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000190 7.805626 24.627366 ( 0.0000, 0.0000, 0.0000) 68 O 3.191550 6.153735 26.628496 ( 0.0000, 0.0000, 0.0000) 69 O 3.200445 3.051233 26.537403 ( 0.0000, 0.0000, 0.0000) 70 O 3.197680 0.091455 26.583120 ( 0.0000, 0.0000, 0.0000) 71 O 1.972064 1.555029 24.606325 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197083 6.208527 24.922612 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197696 7.727188 21.579143 ( 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 04:02:00 -2.33 +inf -530.416986 4 1 iter: 2 04:02:56 -1.57 -2.18 -602.914568 35 1 iter: 3 04:03:52 -1.77 -1.27 -529.811628 37 1 iter: 4 04:04:47 -2.52 -2.38 -529.650637 3 1 iter: 5 04:05:44 -3.37 -2.53 -529.500739 3 1 iter: 6 04:06:40 -3.84 -2.93 -529.496829 3 1 iter: 7 04:07:35 -3.89 -3.02 -529.501382 2 1 iter: 8 04:08:31 -4.62 -3.21 -529.487778 2 1 iter: 9 04:09:27 -4.48 -3.17 -529.517066 2 1 iter: 10 04:10:22 -4.91 -3.01 -529.490492 2 1 iter: 11 04:11:17 -5.14 -3.43 -529.494486 3 1 iter: 12 04:12:13 -5.31 -3.39 -529.494182 2 1 iter: 13 04:13:09 -5.23 -3.55 -529.486304 3 1 iter: 14 04:14:04 -5.27 -3.50 -529.490948 2 1 iter: 15 04:14:59 -5.43 -3.92 -529.491896 2 1 iter: 16 04:15:55 -6.01 -3.84 -529.490147 2 1 iter: 17 04:16:51 -6.47 -4.16 -529.491456 2 1 iter: 18 04:17:46 -6.66 -3.87 -529.491719 2 1 iter: 19 04:18:42 -6.93 -3.96 -529.490581 2 1 iter: 20 04:19:39 -7.07 -4.08 -529.491274 2 1 iter: 21 04:20:35 -7.32 -4.01 -529.490968 2 1 iter: 22 04:21:31 -7.13 -4.07 -529.489344 2 1 iter: 23 04:22:26 -7.00 -4.18 -529.491260 2 1 iter: 24 04:23:22 -7.06 -4.00 -529.490886 2 1 iter: 25 04:24:17 -6.68 -4.22 -529.489898 2 1 iter: 26 04:25:13 -6.83 -4.24 -529.490226 2 1 iter: 27 04:26:09 -7.11 -4.47 -529.489893 2 1 iter: 28 04:27:04 -7.21 -4.65 -529.490232 2 1 iter: 29 04:28:00 -7.06 -4.67 -529.489557 2 1 iter: 30 04:28:58 -7.84 -4.60 -529.490000 2 1 Converged after 30 iterations. Dipole moment: (-57.052431, -50.442279, -0.277396) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.246086 Potential: -572.007451 External: +0.000000 XC: -387.409881 Entropy (-ST): -1.828816 Local: +23.595652 -------------------------- Free energy: -530.404408 Extrapolated: -529.490000 Dipole-layer corrected work functions: 5.685652, 6.527247 eV Fermi level: -6.10645 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17397 0.44178 0 339 -6.11607 0.34935 0 340 -6.08567 0.29883 0 341 -6.06210 0.26061 1 338 -6.14799 0.40158 1 339 -6.12214 0.35944 1 340 -6.10309 0.32773 1 341 -6.07630 0.28347 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 -0.02218 -0.31930 1 O 0.00008 0.05861 0.52719 2 O -0.45728 -0.00203 -0.66034 3 O 0.45726 -0.00206 -0.66032 4 O -0.00000 0.00245 0.01266 5 O 0.00002 0.12557 0.30982 6 O -0.05965 -0.00134 -0.03885 7 O 0.05966 -0.00130 -0.03878 8 O 0.00070 -0.00301 0.00254 9 O 0.00033 -0.02813 0.01106 10 O 0.08798 0.02722 -0.04546 11 O -0.08817 0.02671 -0.04535 12 O 0.00030 0.04279 -0.04232 13 O -0.00024 -0.01120 0.00353 14 O 0.00001 0.01010 -0.35055 15 O -0.00013 0.00178 0.49195 16 O -0.46297 -0.00384 -0.65975 17 O 0.46299 -0.00381 -0.65974 18 O 0.00008 0.00686 0.01833 19 O 0.00009 -0.09645 0.38015 20 O -0.07963 0.01229 -0.02748 21 O 0.07972 0.01216 -0.02748 22 O -0.00076 -0.01064 -0.04997 23 O 0.00047 0.01822 0.05194 24 O -0.00201 -0.04428 -0.00995 25 O 0.00195 -0.04437 -0.00994 26 O -0.00077 -0.00137 -0.07870 27 O -0.07523 0.00784 0.02080 28 O 0.07781 0.01154 0.01826 29 O 0.00002 0.01303 -0.33170 30 O 0.00010 -0.04756 0.51397 31 O -0.45546 0.00431 -0.65533 32 O 0.45546 0.00429 -0.65534 33 O -0.00000 -0.00254 -0.01776 34 O 0.00006 -0.01421 0.29636 35 O 0.00081 -0.01067 -0.08578 36 O -0.00074 -0.01059 -0.08593 37 O -0.00018 0.04999 -0.17242 38 O 0.00006 0.01249 0.02089 39 O -0.03329 -0.00390 -0.01150 40 O 0.03336 -0.00334 -0.01113 41 O -0.07058 0.02407 -0.03283 42 O 0.06559 0.02603 -0.02970 43 O -0.00002 0.02586 1.41303 44 O -0.00010 0.00470 1.42225 45 O 0.00004 -0.03308 1.41596 46 Ru 0.00000 -0.00043 1.62265 47 Ru 0.00011 -0.04986 -2.36935 48 Ru -0.00030 0.01196 0.46728 49 Ru -0.00009 0.02136 -0.36160 50 Ru 0.00037 -0.15847 -0.02157 51 Ru 0.00018 -0.00000 0.06063 52 Ru -0.00005 0.00659 0.04025 53 Ru 0.00056 -0.21227 -0.19197 54 Ru 0.00002 0.00468 1.64075 55 Ru 0.00007 0.04989 -2.37034 56 Ru 0.00029 -0.01545 0.39627 57 Ru -0.00010 0.03020 -0.35118 58 Ru 0.00003 0.05086 -0.06859 59 Ru 0.00004 0.00178 0.02739 60 Ru -0.00126 -0.05028 0.01086 61 Ru -0.00122 0.09319 0.07582 62 Ru 0.00001 -0.00223 1.63891 63 Ru -0.00010 -0.00459 -2.43129 64 Ru -0.00026 0.00631 0.29108 65 Ru -0.00017 -0.05521 -0.33210 66 Ru -0.00004 0.03010 -0.05374 67 Ru 0.00098 0.01551 0.16747 68 O -0.00521 0.02794 0.14266 69 O 0.00237 -0.00319 0.02758 70 O -0.00052 -0.01397 0.03063 71 O 0.00188 -0.01032 0.00355 72 Ru -0.00050 0.04093 -0.03948 73 Ti -0.00010 0.00838 0.03696 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197687 -0.003302 20.157928 ( 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 -0.000160 -0.010107 23.348853 ( 0.0000, 0.0000, 0.0000) 9 O 3.197674 -0.056502 22.757306 ( 0.0000, 0.0000, 0.0000) 10 O 1.244922 1.541348 21.427066 ( 0.0000, 0.0000, 0.0000) 11 O 5.150488 1.541357 21.426927 ( 0.0000, 0.0000, 0.0000) 12 O -0.000129 0.025751 25.763460 ( 0.0000, 0.0000, 0.0000) 13 O 4.422771 1.553844 24.606048 ( 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 3.197714 3.103707 20.192669 ( 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 -0.000288 3.121591 23.355297 ( 0.0000, 0.0000, 0.0000) 23 O 3.197764 3.112263 22.700142 ( 0.0000, 0.0000, 0.0000) 24 O 1.260896 4.684004 21.421733 ( 0.0000, 0.0000, 0.0000) 25 O 5.134501 4.684052 21.421729 ( 0.0000, 0.0000, 0.0000) 26 O -0.000280 3.085584 25.792629 ( 0.0000, 0.0000, 0.0000) 27 O 4.440685 4.673183 24.699998 ( 0.0000, 0.0000, 0.0000) 28 O 1.953796 4.671097 24.698495 ( 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 3.197673 6.226851 20.159031 ( 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 -0.000082 6.216838 23.402047 ( 0.0000, 0.0000, 0.0000) 38 O 3.197574 6.245717 22.786992 ( 0.0000, 0.0000, 0.0000) 39 O 1.231841 7.763383 21.412416 ( 0.0000, 0.0000, 0.0000) 40 O 5.163516 7.763338 21.412424 ( 0.0000, 0.0000, 0.0000) 41 O 4.442393 7.757582 24.754788 ( 0.0000, 0.0000, 0.0000) 42 O 1.952487 7.758540 24.753489 ( 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 -0.000004 -0.006254 21.409479 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197771 1.524836 21.438938 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197499 0.010763 24.888197 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000236 1.565559 24.686367 ( 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 -0.000011 3.125752 21.420085 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197680 4.680633 21.443432 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197412 3.108963 24.835359 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000351 4.624841 24.638682 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000016 6.203341 21.419738 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000174 7.805204 24.629488 ( 0.0000, 0.0000, 0.0000) 68 O 3.191445 6.154003 26.629364 ( 0.0000, 0.0000, 0.0000) 69 O 3.200489 3.051374 26.537694 ( 0.0000, 0.0000, 0.0000) 70 O 3.197667 0.091132 26.584266 ( 0.0000, 0.0000, 0.0000) 71 O 1.972381 1.554361 24.606416 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197070 6.209248 24.923020 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197695 7.727309 21.579425 ( 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 04:31:04 -3.35 +inf -529.494936 2 1 iter: 2 04:32:00 -3.85 -3.31 -529.784190 3 1 iter: 3 04:32:57 -4.17 -2.41 -529.494755 3 1 iter: 4 04:33:53 -5.01 -3.69 -529.499378 3 1 iter: 5 04:34:49 -5.41 -3.63 -529.496056 3 1 iter: 6 04:35:44 -5.62 -3.68 -529.493692 2 1 iter: 7 04:36:39 -6.00 -3.91 -529.494750 2 1 iter: 8 04:37:35 -6.38 -4.06 -529.496289 2 1 iter: 9 04:38:30 -6.49 -3.92 -529.493682 2 1 iter: 10 04:39:26 -6.32 -4.00 -529.493806 2 1 iter: 11 04:40:21 -6.43 -4.05 -529.494652 2 1 iter: 12 04:41:19 -6.52 -4.20 -529.494445 2 1 iter: 13 04:42:14 -6.84 -4.29 -529.494525 2 1 iter: 14 04:43:09 -7.34 -4.61 -529.494282 2 1 iter: 15 04:44:05 -7.35 -4.52 -529.495250 2 1 iter: 16 04:45:01 -7.89 -4.41 -529.494891 2 1 Converged after 16 iterations. Dipole moment: (-57.054907, -50.475865, -0.277792) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.014250 Potential: -571.811846 External: +0.000000 XC: -387.375389 Entropy (-ST): -1.826824 Local: +23.591505 -------------------------- Free energy: -530.408303 Extrapolated: -529.494891 Dipole-layer corrected work functions: 5.685381, 6.528178 eV Fermi level: -6.10678 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17466 0.44231 0 339 -6.11663 0.34973 0 340 -6.08452 0.29638 0 341 -6.06235 0.26048 1 338 -6.14781 0.40078 1 339 -6.12269 0.35979 1 340 -6.10272 0.32656 1 341 -6.07600 0.28243 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 -0.02210 -0.31787 1 O 0.00008 0.05833 0.52781 2 O -0.45713 -0.00210 -0.66019 3 O 0.45711 -0.00212 -0.66017 4 O -0.00001 0.00148 0.01364 5 O 0.00003 0.12436 0.29873 6 O -0.06019 -0.00161 -0.03869 7 O 0.06020 -0.00158 -0.03861 8 O 0.00034 -0.05196 0.02976 9 O 0.00035 -0.01604 0.00262 10 O 0.07518 0.01485 -0.04855 11 O -0.07510 0.01441 -0.04842 12 O 0.00021 0.00951 -0.04572 13 O -0.00131 -0.01437 -0.00211 14 O 0.00001 0.00934 -0.34857 15 O -0.00014 0.00175 0.49255 16 O -0.46254 -0.00374 -0.65969 17 O 0.46255 -0.00370 -0.65968 18 O 0.00008 0.00696 0.01995 19 O 0.00009 -0.09822 0.37188 20 O -0.07927 0.01211 -0.02785 21 O 0.07936 0.01198 -0.02784 22 O -0.00043 0.00283 -0.01491 23 O 0.00047 0.00978 0.05595 24 O -0.01100 -0.04034 -0.01977 25 O 0.01099 -0.04038 -0.01980 26 O -0.00027 0.02513 -0.10167 27 O -0.04576 0.00490 0.01562 28 O 0.05001 0.01002 0.01337 29 O 0.00002 0.01218 -0.33092 30 O 0.00010 -0.04766 0.51351 31 O -0.45494 0.00427 -0.65531 32 O 0.45494 0.00425 -0.65532 33 O 0.00002 -0.00513 -0.00647 34 O 0.00004 -0.02003 0.29180 35 O 0.00134 -0.01009 -0.08566 36 O -0.00128 -0.01002 -0.08582 37 O -0.00013 0.05898 -0.09463 38 O 0.00003 0.01256 0.01364 39 O -0.01595 0.00653 -0.02003 40 O 0.01604 0.00703 -0.01971 41 O -0.05057 0.01891 -0.03084 42 O 0.04700 0.02054 -0.02733 43 O -0.00002 0.02608 1.41366 44 O -0.00011 0.00443 1.42319 45 O 0.00004 -0.03312 1.41666 46 Ru 0.00000 -0.00053 1.62159 47 Ru 0.00012 -0.05025 -2.36864 48 Ru -0.00032 0.01339 0.47196 49 Ru -0.00009 0.02315 -0.36620 50 Ru 0.00025 -0.13408 -0.00100 51 Ru 0.00016 0.00136 0.05430 52 Ru 0.00004 0.01279 0.03082 53 Ru 0.00057 -0.16023 -0.15634 54 Ru 0.00002 0.00466 1.63982 55 Ru 0.00008 0.05032 -2.36937 56 Ru 0.00030 -0.01613 0.40050 57 Ru -0.00011 0.03160 -0.35573 58 Ru -0.00003 0.05521 -0.06936 59 Ru 0.00001 -0.00082 0.02813 60 Ru -0.00069 -0.04256 0.01848 61 Ru -0.00055 0.06088 0.06220 62 Ru 0.00001 -0.00216 1.63789 63 Ru -0.00011 -0.00445 -2.42984 64 Ru -0.00027 0.00633 0.28962 65 Ru -0.00017 -0.05597 -0.34024 66 Ru -0.00010 0.01572 -0.06645 67 Ru 0.00015 0.01484 0.11198 68 O -0.00503 0.03356 0.12041 69 O 0.00206 -0.00823 0.02699 70 O -0.00043 -0.01321 0.03249 71 O 0.00224 -0.01338 -0.00185 72 Ru -0.00059 0.03240 -0.00157 73 Ti -0.00003 0.00999 0.03487 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru OTi 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 3.197682 -0.003585 20.159146 ( 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 -0.000048 -0.009528 23.344463 ( 0.0000, 0.0000, 0.0000) 9 O 3.197688 -0.059726 22.758459 ( 0.0000, 0.0000, 0.0000) 10 O 1.247828 1.542326 21.424768 ( 0.0000, 0.0000, 0.0000) 11 O 5.147582 1.542295 21.424639 ( 0.0000, 0.0000, 0.0000) 12 O -0.000107 0.028176 25.763644 ( 0.0000, 0.0000, 0.0000) 13 O 4.421988 1.551686 24.606114 ( 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 3.197716 3.104003 20.193634 ( 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 -0.000332 3.121280 23.351770 ( 0.0000, 0.0000, 0.0000) 23 O 3.197800 3.114278 22.704141 ( 0.0000, 0.0000, 0.0000) 24 O 1.261616 4.682130 21.421150 ( 0.0000, 0.0000, 0.0000) 25 O 5.133770 4.682178 21.421146 ( 0.0000, 0.0000, 0.0000) 26 O -0.000335 3.081941 25.776468 ( 0.0000, 0.0000, 0.0000) 27 O 4.437304 4.674559 24.704591 ( 0.0000, 0.0000, 0.0000) 28 O 1.957338 4.672592 24.702756 ( 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 3.197672 6.227152 20.158201 ( 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 -0.000093 6.216774 23.390894 ( 0.0000, 0.0000, 0.0000) 38 O 3.197583 6.246453 22.788992 ( 0.0000, 0.0000, 0.0000) 39 O 1.230384 7.761009 21.412468 ( 0.0000, 0.0000, 0.0000) 40 O 5.164982 7.761001 21.412502 ( 0.0000, 0.0000, 0.0000) 41 O 4.440323 7.759778 24.755297 ( 0.0000, 0.0000, 0.0000) 42 O 1.954399 7.760826 24.754097 ( 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 -0.009610 21.405352 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197778 1.525050 21.442312 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197513 0.011167 24.892395 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000190 1.557019 24.673322 ( 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 -0.000016 3.126608 21.416885 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197678 4.681287 21.444717 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197361 3.107322 24.836586 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000408 4.632074 24.638508 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000009 6.202687 21.415871 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000153 7.804230 24.635896 ( 0.0000, 0.0000, 0.0000) 68 O 3.191076 6.155577 26.633184 ( 0.0000, 0.0000, 0.0000) 69 O 3.200638 3.051414 26.538950 ( 0.0000, 0.0000, 0.0000) 70 O 3.197627 0.090043 26.587906 ( 0.0000, 0.0000, 0.0000) 71 O 1.973255 1.552259 24.606459 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197023 6.211515 24.925479 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197694 7.727877 21.580803 ( 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 04:47:07 -2.39 +inf -529.631286 3 1 iter: 2 04:48:03 -2.11 -2.45 -550.116599 3 1 iter: 3 04:48:58 -2.27 -1.48 -529.587993 4 1 iter: 4 04:49:53 -3.17 -2.73 -529.580213 2 1 iter: 5 04:50:49 -3.59 -2.77 -529.530518 3 1 iter: 6 04:51:45 -3.85 -3.06 -529.505212 2 1 iter: 7 04:52:40 -4.46 -3.38 -529.504541 3 1 iter: 8 04:53:36 -5.00 -3.47 -529.513053 3 1 iter: 9 04:54:31 -4.85 -3.36 -529.500115 3 1 iter: 10 04:55:27 -5.38 -3.18 -529.503464 2 1 iter: 11 04:56:22 -5.41 -3.67 -529.504936 2 1 iter: 12 04:57:18 -5.55 -3.78 -529.501705 2 1 iter: 13 04:58:13 -5.47 -3.54 -529.502813 2 1 iter: 14 04:59:09 -5.69 -3.83 -529.504059 2 1 iter: 15 05:00:04 -6.10 -4.16 -529.504645 2 1 iter: 16 05:00:59 -6.64 -4.08 -529.503459 2 1 iter: 17 05:01:55 -6.84 -4.25 -529.504575 2 1 iter: 18 05:02:50 -7.02 -4.22 -529.504768 2 1 iter: 19 05:03:46 -6.83 -4.16 -529.503716 2 1 iter: 20 05:04:42 -7.00 -4.56 -529.503900 2 1 iter: 21 05:05:38 -7.40 -4.51 -529.503944 2 1 Converged after 21 iterations. Dipole moment: (-57.061663, -50.193126, -0.277245) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.489928 Potential: -571.373847 External: +0.000000 XC: -387.294401 Entropy (-ST): -1.823579 Local: +23.586166 -------------------------- Free energy: -530.415733 Extrapolated: -529.503944 Dipole-layer corrected work functions: 5.685758, 6.526894 eV Fermi level: -6.10633 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17444 0.44265 0 339 -6.11615 0.34969 0 340 -6.08214 0.29322 0 341 -6.06201 0.26066 1 338 -6.14587 0.39840 1 339 -6.12298 0.36102 1 340 -6.10110 0.32463 1 341 -6.07337 0.27890 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 -0.02119 -0.31562 1 O 0.00009 0.05714 0.53188 2 O -0.45770 -0.00211 -0.66039 3 O 0.45769 -0.00212 -0.66036 4 O -0.00001 0.00222 0.01003 5 O 0.00004 0.11534 0.27942 6 O -0.06252 -0.00155 -0.03760 7 O 0.06253 -0.00150 -0.03753 8 O -0.00066 -0.12858 0.03872 9 O 0.00024 0.00807 -0.00917 10 O 0.01119 -0.01542 -0.03519 11 O -0.01062 -0.01553 -0.03510 12 O 0.00005 -0.07564 -0.03016 13 O 0.00408 -0.02498 -0.00658 14 O 0.00001 0.00642 -0.34453 15 O -0.00015 0.00201 0.49644 16 O -0.46239 -0.00353 -0.66014 17 O 0.46240 -0.00348 -0.66014 18 O 0.00011 0.00456 0.01950 19 O 0.00009 -0.10184 0.34339 20 O -0.07884 0.01135 -0.02734 21 O 0.07894 0.01121 -0.02733 22 O 0.00017 0.02810 0.02364 23 O 0.00056 -0.00612 0.05840 24 O -0.01732 -0.02093 -0.03347 25 O 0.01732 -0.02095 -0.03356 26 O 0.00128 0.08875 -0.14867 27 O 0.02135 -0.00670 -0.00037 28 O -0.01213 -0.00245 0.00354 29 O 0.00002 0.00961 -0.33051 30 O 0.00010 -0.04783 0.51389 31 O -0.45458 0.00407 -0.65571 32 O 0.45459 0.00404 -0.65572 33 O 0.00005 -0.01594 0.01389 34 O 0.00001 -0.03086 0.26936 35 O 0.00191 -0.00897 -0.08434 36 O -0.00185 -0.00890 -0.08452 37 O 0.00027 0.05012 0.02289 38 O 0.00010 0.01166 0.00376 39 O 0.01695 0.01789 -0.03465 40 O -0.01681 0.01807 -0.03460 41 O -0.00994 0.01267 -0.01274 42 O 0.00982 0.01322 -0.01042 43 O -0.00002 0.02664 1.41239 44 O -0.00012 0.00390 1.42261 45 O 0.00004 -0.03342 1.41505 46 Ru 0.00001 -0.00065 1.62104 47 Ru 0.00013 -0.05080 -2.37176 48 Ru -0.00034 0.01881 0.48610 49 Ru -0.00009 0.02686 -0.37605 50 Ru 0.00004 -0.01275 0.03028 51 Ru 0.00021 0.01141 0.00646 52 Ru -0.00017 0.00434 0.00690 53 Ru 0.00009 0.02174 -0.07097 54 Ru 0.00002 0.00454 1.63971 55 Ru 0.00010 0.05132 -2.37171 56 Ru 0.00032 -0.01804 0.41499 57 Ru -0.00011 0.03329 -0.37377 58 Ru -0.00015 0.00850 -0.03335 59 Ru -0.00003 -0.01092 0.03017 60 Ru 0.00166 0.01439 0.01771 61 Ru 0.00111 -0.04099 -0.01314 62 Ru 0.00001 -0.00213 1.63709 63 Ru -0.00012 -0.00439 -2.43109 64 Ru -0.00029 0.00484 0.29255 65 Ru -0.00017 -0.05399 -0.36093 66 Ru -0.00007 0.00729 -0.04410 67 Ru -0.00097 0.01464 -0.02059 68 O -0.00378 0.03921 0.06699 69 O 0.00072 -0.01535 0.03444 70 O -0.00013 -0.01603 0.03651 71 O -0.00486 -0.02415 -0.00619 72 Ru 0.00026 -0.00991 0.06435 73 Ti 0.00007 0.01416 0.03113 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru OTi 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 3.197680 -0.003699 20.159908 ( 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 0.000003 -0.010820 23.342309 ( 0.0000, 0.0000, 0.0000) 9 O 3.197697 -0.061379 22.758925 ( 0.0000, 0.0000, 0.0000) 10 O 1.249164 1.542534 21.423253 ( 0.0000, 0.0000, 0.0000) 11 O 5.146255 1.542483 21.423130 ( 0.0000, 0.0000, 0.0000) 12 O -0.000095 0.028141 25.763448 ( 0.0000, 0.0000, 0.0000) 13 O 4.421629 1.550106 24.606046 ( 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 3.197719 3.104187 20.194358 ( 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 -0.000351 3.121623 23.350307 ( 0.0000, 0.0000, 0.0000) 23 O 3.197828 3.115287 22.707016 ( 0.0000, 0.0000, 0.0000) 24 O 1.261845 4.681010 21.420389 ( 0.0000, 0.0000, 0.0000) 25 O 5.133534 4.681059 21.420384 ( 0.0000, 0.0000, 0.0000) 26 O -0.000343 3.081270 25.764705 ( 0.0000, 0.0000, 0.0000) 27 O 4.436288 4.675348 24.707380 ( 0.0000, 0.0000, 0.0000) 28 O 1.958580 4.673475 24.705440 ( 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 3.197672 6.227083 20.158001 ( 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 -0.000093 6.216932 23.385944 ( 0.0000, 0.0000, 0.0000) 38 O 3.197589 6.246979 22.790157 ( 0.0000, 0.0000, 0.0000) 39 O 1.229900 7.759869 21.412050 ( 0.0000, 0.0000, 0.0000) 40 O 5.165473 7.759883 21.412096 ( 0.0000, 0.0000, 0.0000) 41 O 4.439548 7.760985 24.755865 ( 0.0000, 0.0000, 0.0000) 42 O 1.955103 7.762084 24.754728 ( 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 0.000031 -0.011208 21.403492 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197785 1.525381 21.443938 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197519 0.011392 24.894757 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000166 1.553125 24.665876 ( 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 -0.000022 3.127092 21.415048 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197676 4.681461 21.445786 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197365 3.106977 24.837385 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000418 4.635001 24.637170 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000005 6.202377 21.413383 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000154 7.804429 24.637626 ( 0.0000, 0.0000, 0.0000) 68 O 3.190825 6.156869 26.635969 ( 0.0000, 0.0000, 0.0000) 69 O 3.200721 3.051255 26.540117 ( 0.0000, 0.0000, 0.0000) 70 O 3.197604 0.089226 26.590457 ( 0.0000, 0.0000, 0.0000) 71 O 1.973647 1.550715 24.606380 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197005 6.212412 24.927579 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197695 7.728404 21.581903 ( 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 05:07:45 -2.93 +inf -529.522726 3 1 iter: 2 05:08:40 -3.53 -3.19 -529.607886 3 1 iter: 3 05:09:36 -3.78 -2.47 -529.679980 3 1 iter: 4 05:10:31 -4.12 -2.53 -529.523030 3 1 iter: 5 05:11:27 -4.79 -3.05 -529.519226 3 1 iter: 6 05:12:22 -5.32 -3.31 -529.509870 2 1 iter: 7 05:13:17 -5.51 -3.65 -529.503925 2 1 iter: 8 05:14:13 -6.20 -3.59 -529.507713 2 1 iter: 9 05:15:08 -6.04 -3.93 -529.506539 2 1 iter: 10 05:16:04 -6.09 -4.06 -529.506000 2 1 iter: 11 05:16:59 -6.00 -3.97 -529.506642 2 1 iter: 12 05:17:55 -6.00 -3.90 -529.506699 2 1 iter: 13 05:18:50 -6.35 -4.40 -529.506546 2 1 iter: 14 05:19:45 -6.95 -4.52 -529.506624 2 1 iter: 15 05:20:41 -7.51 -4.60 -529.507025 2 1 Converged after 15 iterations. Dipole moment: (-57.066066, -49.815657, -0.277662) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.457366 Potential: -571.343533 External: +0.000000 XC: -387.294050 Entropy (-ST): -1.821240 Local: +23.583812 -------------------------- Free energy: -530.417644 Extrapolated: -529.507025 Dipole-layer corrected work functions: 5.685049, 6.527452 eV Fermi level: -6.10625 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17511 0.44376 0 339 -6.11611 0.34975 0 340 -6.08079 0.29112 0 341 -6.06160 0.26012 1 338 -6.14493 0.39700 1 339 -6.12334 0.36175 1 340 -6.10009 0.32306 1 341 -6.07226 0.27722 Gap: 0.016 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 -0.02083 -0.31378 1 O 0.00009 0.05659 0.53212 2 O -0.45776 -0.00215 -0.65944 3 O 0.45774 -0.00218 -0.65941 4 O -0.00000 0.00277 0.00264 5 O 0.00006 0.11252 0.26515 6 O -0.06325 -0.00170 -0.03767 7 O 0.06326 -0.00165 -0.03760 8 O -0.00117 -0.14263 0.02389 9 O 0.00019 0.02702 -0.01159 10 O -0.02916 -0.02695 -0.01403 11 O 0.02979 -0.02688 -0.01407 12 O -0.00017 -0.07762 -0.01656 13 O 0.00162 -0.02044 -0.00992 14 O 0.00000 0.00486 -0.34159 15 O -0.00015 0.00192 0.49736 16 O -0.46208 -0.00337 -0.65931 17 O 0.46208 -0.00333 -0.65930 18 O 0.00011 0.00248 0.01700 19 O 0.00007 -0.10416 0.32227 20 O -0.07832 0.01078 -0.02806 21 O 0.07843 0.01064 -0.02805 22 O 0.00071 0.02997 0.00489 23 O 0.00046 -0.01740 0.05178 24 O -0.01961 -0.00117 -0.03446 25 O 0.01963 -0.00109 -0.03463 26 O 0.00146 0.09465 -0.07344 27 O 0.05799 -0.00207 -0.01987 28 O -0.05129 0.00024 -0.01476 29 O 0.00002 0.00892 -0.32890 30 O 0.00011 -0.04800 0.51340 31 O -0.45422 0.00400 -0.65488 32 O 0.45423 0.00398 -0.65489 33 O 0.00007 -0.02132 0.02739 34 O -0.00002 -0.03766 0.25143 35 O 0.00203 -0.00815 -0.08377 36 O -0.00196 -0.00807 -0.08397 37 O 0.00021 0.04450 0.12889 38 O 0.00011 0.00534 -0.00274 39 O 0.03392 0.02526 -0.03659 40 O -0.03375 0.02514 -0.03669 41 O 0.01556 -0.00408 -0.00562 42 O -0.01400 -0.00395 -0.00426 43 O -0.00002 0.02719 1.41477 44 O -0.00012 0.00344 1.42539 45 O 0.00004 -0.03354 1.41748 46 Ru 0.00001 -0.00072 1.62012 47 Ru 0.00013 -0.05158 -2.36947 48 Ru -0.00036 0.02088 0.49729 49 Ru -0.00008 0.02732 -0.38032 50 Ru 0.00001 0.04521 0.03883 51 Ru 0.00017 0.01150 -0.00556 52 Ru -0.00025 0.00840 0.02438 53 Ru -0.00011 0.06147 -0.01882 54 Ru 0.00002 0.00442 1.63884 55 Ru 0.00011 0.05235 -2.36880 56 Ru 0.00034 -0.01814 0.42424 57 Ru -0.00011 0.03407 -0.38205 58 Ru -0.00004 -0.02354 -0.01151 59 Ru -0.00010 -0.00604 0.02929 60 Ru 0.00258 0.01115 0.03199 61 Ru 0.00330 -0.02205 -0.04235 62 Ru 0.00001 -0.00205 1.63587 63 Ru -0.00013 -0.00427 -2.42749 64 Ru -0.00029 0.00401 0.29896 65 Ru -0.00017 -0.05195 -0.37173 66 Ru -0.00005 -0.00519 -0.02975 67 Ru -0.00141 -0.03088 -0.04496 68 O -0.00118 0.04591 0.03094 69 O -0.00072 -0.01984 0.02013 70 O 0.00003 -0.01973 0.01789 71 O -0.00305 -0.01925 -0.00927 72 Ru 0.00155 -0.01571 0.10151 73 Ti 0.00011 0.00719 0.02027 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru OTi 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 3.197680 -0.003616 20.160163 ( 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 -0.000015 -0.014398 23.342980 ( 0.0000, 0.0000, 0.0000) 9 O 3.197706 -0.061128 22.758774 ( 0.0000, 0.0000, 0.0000) 10 O 1.249514 1.542181 21.422298 ( 0.0000, 0.0000, 0.0000) 11 O 5.145919 1.542125 21.422177 ( 0.0000, 0.0000, 0.0000) 12 O -0.000095 0.026565 25.762599 ( 0.0000, 0.0000, 0.0000) 13 O 4.421687 1.549416 24.605857 ( 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 3.197723 3.104331 20.194988 ( 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 -0.000345 3.122263 23.350067 ( 0.0000, 0.0000, 0.0000) 23 O 3.197845 3.115121 22.708898 ( 0.0000, 0.0000, 0.0000) 24 O 1.261360 4.680408 21.419431 ( 0.0000, 0.0000, 0.0000) 25 O 5.134019 4.680457 21.419423 ( 0.0000, 0.0000, 0.0000) 26 O -0.000314 3.083574 25.761420 ( 0.0000, 0.0000, 0.0000) 27 O 4.436709 4.675297 24.707205 ( 0.0000, 0.0000, 0.0000) 28 O 1.958377 4.673529 24.705362 ( 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 3.197674 6.226562 20.158419 ( 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 -0.000089 6.218561 23.386531 ( 0.0000, 0.0000, 0.0000) 38 O 3.197593 6.247288 22.790351 ( 0.0000, 0.0000, 0.0000) 39 O 1.230319 7.760383 21.411040 ( 0.0000, 0.0000, 0.0000) 40 O 5.165060 7.760401 21.411089 ( 0.0000, 0.0000, 0.0000) 41 O 4.439036 7.761293 24.755341 ( 0.0000, 0.0000, 0.0000) 42 O 1.955597 7.762416 24.754274 ( 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 0.000035 -0.011781 21.404161 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197791 1.525683 21.444431 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197512 0.011603 24.895630 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000162 1.552624 24.663108 ( 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 -0.000024 3.127097 21.413960 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197675 4.681283 21.446792 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197413 3.106880 24.838204 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000364 4.635134 24.637060 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000003 6.202613 21.412039 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000178 7.804036 24.638361 ( 0.0000, 0.0000, 0.0000) 68 O 3.190726 6.158248 26.638209 ( 0.0000, 0.0000, 0.0000) 69 O 3.200736 3.050759 26.540992 ( 0.0000, 0.0000, 0.0000) 70 O 3.197598 0.088617 26.591359 ( 0.0000, 0.0000, 0.0000) 71 O 1.973572 1.550061 24.606206 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197029 6.212414 24.929690 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197697 7.728726 21.582845 ( 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 05:22:52 -3.32 +inf -530.293542 3 1 iter: 2 05:23:49 -1.40 -2.08 -628.843774 35 1 iter: 3 05:24:45 -1.69 -1.20 -530.769415 36 1 iter: 4 05:25:40 -2.35 -2.14 -529.906785 3 1 iter: 5 05:26:36 -2.74 -2.40 -529.694419 3 1 iter: 6 05:27:31 -3.10 -2.56 -529.566849 3 1 iter: 7 05:28:27 -3.24 -2.94 -529.499017 3 1 iter: 8 05:29:22 -3.88 -3.01 -529.507664 3 1 iter: 9 05:30:17 -4.23 -3.66 -529.515263 2 1 iter: 10 05:31:13 -4.46 -3.61 -529.509010 2 1 iter: 11 05:32:09 -4.78 -3.93 -529.509700 2 1 iter: 12 05:33:05 -5.04 -3.98 -529.512347 2 1 iter: 13 05:34:00 -5.25 -3.64 -529.509724 2 1 iter: 14 05:34:56 -5.51 -4.09 -529.507659 2 1 iter: 15 05:35:51 -5.79 -4.17 -529.509154 2 1 iter: 16 05:36:46 -5.99 -4.22 -529.508473 2 1 iter: 17 05:37:42 -6.22 -4.51 -529.508107 2 1 iter: 18 05:38:37 -6.60 -4.53 -529.508694 2 1 iter: 19 05:39:33 -6.73 -4.45 -529.508242 2 1 iter: 20 05:40:28 -6.92 -4.67 -529.507959 2 1 iter: 21 05:41:24 -7.26 -4.65 -529.508262 2 1 iter: 22 05:42:19 -7.39 -4.73 -529.508183 2 1 iter: 23 05:43:15 -7.52 -4.86 -529.508191 2 1 Converged after 23 iterations. Dipole moment: (-57.068280, -49.380995, -0.276468) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.327698 Potential: -571.228816 External: +0.000000 XC: -387.281425 Entropy (-ST): -1.822855 Local: +23.585779 -------------------------- Free energy: -530.419619 Extrapolated: -529.508191 Dipole-layer corrected work functions: 5.686142, 6.524923 eV Fermi level: -6.10553 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17372 0.44278 0 339 -6.11516 0.34937 0 340 -6.08177 0.29392 0 341 -6.06102 0.26035 1 338 -6.14398 0.39664 1 339 -6.12246 0.36147 1 340 -6.09995 0.32404 1 341 -6.07136 0.27692 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 -0.02097 -0.31420 1 O 0.00009 0.05626 0.53305 2 O -0.45806 -0.00201 -0.66085 3 O 0.45804 -0.00203 -0.66082 4 O 0.00001 0.00739 -0.00358 5 O 0.00007 0.11281 0.27082 6 O -0.06337 -0.00113 -0.03696 7 O 0.06338 -0.00108 -0.03689 8 O -0.00101 -0.10914 0.00866 9 O 0.00014 0.02223 -0.00887 10 O -0.03332 -0.02244 -0.00256 11 O 0.03375 -0.02223 -0.00258 12 O -0.00017 -0.04816 -0.01685 13 O 0.00230 -0.01367 -0.00066 14 O 0.00001 0.00467 -0.34285 15 O -0.00016 0.00189 0.49836 16 O -0.46240 -0.00351 -0.66072 17 O 0.46240 -0.00347 -0.66072 18 O 0.00010 -0.00021 0.00838 19 O 0.00007 -0.10609 0.31603 20 O -0.07853 0.01027 -0.02752 21 O 0.07864 0.01013 -0.02749 22 O 0.00065 0.02308 -0.00107 23 O 0.00040 -0.01548 0.04070 24 O -0.01260 0.00704 -0.02836 25 O 0.01259 0.00707 -0.02848 26 O 0.00160 0.05375 -0.05482 27 O 0.02954 0.00035 -0.00359 28 O -0.02627 0.00096 -0.00081 29 O 0.00002 0.00903 -0.32969 30 O 0.00011 -0.04790 0.51470 31 O -0.45454 0.00404 -0.65617 32 O 0.45456 0.00401 -0.65619 33 O 0.00004 -0.02301 0.01886 34 O -0.00002 -0.03603 0.24589 35 O 0.00122 -0.00822 -0.08285 36 O -0.00116 -0.00814 -0.08305 37 O 0.00031 0.01934 0.08733 38 O 0.00016 0.00192 0.00397 39 O 0.02660 0.01764 -0.03114 40 O -0.02646 0.01749 -0.03131 41 O 0.01343 -0.00810 0.00713 42 O -0.01128 -0.00824 0.00777 43 O -0.00002 0.02752 1.40864 44 O -0.00012 0.00341 1.41959 45 O 0.00004 -0.03376 1.41137 46 Ru 0.00001 -0.00065 1.62076 47 Ru 0.00013 -0.05139 -2.37594 48 Ru -0.00036 0.02206 0.49972 49 Ru -0.00008 0.02457 -0.37960 50 Ru -0.00001 0.03808 0.00490 51 Ru 0.00018 0.00501 -0.02430 52 Ru -0.00064 -0.00136 0.01389 53 Ru -0.00029 0.06093 -0.00614 54 Ru 0.00002 0.00437 1.63955 55 Ru 0.00011 0.05211 -2.37499 56 Ru 0.00034 -0.01728 0.42715 57 Ru -0.00010 0.03316 -0.38379 58 Ru -0.00001 -0.02653 -0.01339 59 Ru -0.00006 -0.00584 0.01430 60 Ru 0.00291 0.01489 0.01826 61 Ru 0.00324 -0.01404 -0.05197 62 Ru 0.00001 -0.00211 1.63635 63 Ru -0.00013 -0.00421 -2.43391 64 Ru -0.00028 0.00156 0.30786 65 Ru -0.00017 -0.04783 -0.37113 66 Ru 0.00000 0.00699 -0.01056 67 Ru -0.00062 -0.03118 -0.03379 68 O -0.00073 0.03895 0.03127 69 O -0.00164 -0.01350 0.01834 70 O 0.00006 -0.02173 0.02326 71 O -0.00296 -0.01284 -0.00026 72 Ru 0.00160 -0.01639 0.07890 73 Ti 0.00010 0.00951 0.01787 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru OTi 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 3.197678 -0.003233 20.160743 ( 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 -0.000045 -0.023319 23.342712 ( 0.0000, 0.0000, 0.0000) 9 O 3.197726 -0.061047 22.758545 ( 0.0000, 0.0000, 0.0000) 10 O 1.249612 1.541117 21.420205 ( 0.0000, 0.0000, 0.0000) 11 O 5.145859 1.541051 21.420087 ( 0.0000, 0.0000, 0.0000) 12 O -0.000092 0.022999 25.760593 ( 0.0000, 0.0000, 0.0000) 13 O 4.421659 1.547152 24.605616 ( 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 3.197733 3.104589 20.196466 ( 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 -0.000325 3.124119 23.348722 ( 0.0000, 0.0000, 0.0000) 23 O 3.197899 3.114975 22.714446 ( 0.0000, 0.0000, 0.0000) 24 O 1.260482 4.679277 21.416757 ( 0.0000, 0.0000, 0.0000) 25 O 5.134892 4.679327 21.416740 ( 0.0000, 0.0000, 0.0000) 26 O -0.000222 3.087911 25.747966 ( 0.0000, 0.0000, 0.0000) 27 O 4.437643 4.675881 24.708825 ( 0.0000, 0.0000, 0.0000) 28 O 1.957949 4.674299 24.707131 ( 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 3.197677 6.224966 20.159443 ( 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 -0.000070 6.221102 23.387497 ( 0.0000, 0.0000, 0.0000) 38 O 3.197608 6.248039 22.791555 ( 0.0000, 0.0000, 0.0000) 39 O 1.231390 7.760960 21.408376 ( 0.0000, 0.0000, 0.0000) 40 O 5.164004 7.760991 21.408429 ( 0.0000, 0.0000, 0.0000) 41 O 4.438494 7.761931 24.755558 ( 0.0000, 0.0000, 0.0000) 42 O 1.956151 7.763113 24.754630 ( 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 0.000048 -0.012763 21.403831 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197811 1.526418 21.445018 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197482 0.011894 24.898676 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000154 1.551104 24.654995 ( 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 -0.000029 3.126670 21.410976 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197669 4.680925 21.449183 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197588 3.107075 24.840227 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000180 4.636638 24.633732 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000001 6.203220 21.408597 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000219 7.803088 24.638689 ( 0.0000, 0.0000, 0.0000) 68 O 3.190413 6.162158 26.644488 ( 0.0000, 0.0000, 0.0000) 69 O 3.200738 3.049593 26.543543 ( 0.0000, 0.0000, 0.0000) 70 O 3.197580 0.086503 26.594981 ( 0.0000, 0.0000, 0.0000) 71 O 1.973582 1.547892 24.605989 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197112 6.212401 24.935768 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197703 7.729843 21.585423 ( 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 05:45:22 -2.70 +inf -529.695266 2 1 iter: 2 05:46:18 -2.25 -2.54 -549.290456 4 1 iter: 3 05:47:14 -2.46 -1.45 -529.531512 3 1 iter: 4 05:48:09 -3.26 -2.95 -529.508119 3 1 iter: 5 05:49:04 -3.79 -3.30 -529.509285 3 1 iter: 6 05:50:00 -4.21 -3.28 -529.505596 3 1 iter: 7 05:50:56 -4.58 -3.44 -529.510168 3 1 iter: 8 05:51:51 -4.68 -3.62 -529.523332 2 1 iter: 9 05:52:46 -5.47 -3.25 -529.515641 2 1 iter: 10 05:53:42 -5.77 -3.49 -529.514329 2 1 iter: 11 05:54:37 -5.56 -3.58 -529.506378 2 1 iter: 12 05:55:34 -5.46 -3.50 -529.512196 2 1 iter: 13 05:56:30 -5.81 -3.90 -529.509368 2 1 iter: 14 05:57:26 -6.11 -4.09 -529.509314 2 1 iter: 15 05:58:21 -6.21 -3.95 -529.511233 2 1 iter: 16 05:59:16 -6.54 -4.06 -529.511022 2 1 iter: 17 06:00:12 -7.23 -4.23 -529.510526 2 1 iter: 18 06:01:07 -7.32 -4.33 -529.510652 2 1 iter: 19 06:02:03 -7.12 -4.44 -529.510023 1 1 iter: 20 06:02:58 -7.35 -4.67 -529.510100 2 1 iter: 21 06:03:55 -7.62 -4.85 -529.510375 2 1 Converged after 21 iterations. Dipole moment: (-57.079373, -48.261686, -0.276155) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.478843 Potential: -571.357939 External: +0.000000 XC: -387.302500 Entropy (-ST): -1.823246 Local: +23.582844 -------------------------- Free energy: -530.421998 Extrapolated: -529.510375 Dipole-layer corrected work functions: 5.685599, 6.523429 eV Fermi level: -6.10451 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17335 0.44374 0 339 -6.11424 0.34952 0 340 -6.08202 0.29600 0 341 -6.05935 0.25932 1 338 -6.14219 0.39539 1 339 -6.12145 0.36149 1 340 -6.09881 0.32383 1 341 -6.06993 0.27626 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 -0.02181 -0.31485 1 O 0.00009 0.05544 0.53298 2 O -0.45761 -0.00197 -0.65981 3 O 0.45759 -0.00200 -0.65979 4 O 0.00007 0.01466 -0.01966 5 O 0.00013 0.11579 0.26087 6 O -0.06319 -0.00011 -0.03655 7 O 0.06319 -0.00006 -0.03648 8 O -0.00079 -0.04041 -0.02917 9 O 0.00005 0.02020 -0.00304 10 O -0.03586 -0.00941 0.02670 11 O 0.03585 -0.00901 0.02681 12 O -0.00031 0.02728 -0.00941 13 O -0.00306 0.00752 0.00949 14 O 0.00001 0.00514 -0.34414 15 O -0.00016 0.00175 0.49890 16 O -0.46193 -0.00334 -0.65974 17 O 0.46193 -0.00330 -0.65973 18 O 0.00004 -0.00419 -0.00541 19 O 0.00005 -0.11281 0.28781 20 O -0.07826 0.00887 -0.02844 21 O 0.07838 0.00873 -0.02839 22 O 0.00061 0.00485 -0.05370 23 O 0.00034 -0.02118 -0.00872 24 O 0.00211 0.02340 -0.01420 25 O -0.00210 0.02341 -0.01433 26 O 0.00121 -0.02898 0.04127 27 O -0.00692 0.00914 0.00876 28 O 0.00454 0.00721 0.00835 29 O 0.00002 0.00899 -0.33027 30 O 0.00010 -0.04805 0.51640 31 O -0.45406 0.00395 -0.65503 32 O 0.45408 0.00393 -0.65504 33 O -0.00001 -0.02312 0.00382 34 O -0.00002 -0.03544 0.22191 35 O -0.00000 -0.00825 -0.08126 36 O 0.00006 -0.00816 -0.08145 37 O 0.00060 -0.01401 -0.00012 38 O 0.00021 -0.00636 0.00732 39 O 0.01087 0.00557 -0.01257 40 O -0.01075 0.00534 -0.01279 41 O 0.01312 -0.02378 0.02170 42 O -0.01123 -0.02480 0.02104 43 O -0.00002 0.02798 1.41091 44 O -0.00011 0.00365 1.42250 45 O 0.00004 -0.03417 1.41358 46 Ru 0.00001 -0.00137 1.61920 47 Ru 0.00013 -0.05285 -2.37231 48 Ru -0.00035 0.02435 0.51224 49 Ru -0.00007 0.01918 -0.38160 50 Ru -0.00004 0.02500 -0.02628 51 Ru 0.00002 -0.00884 -0.02654 52 Ru -0.00105 -0.00659 0.02727 53 Ru -0.00011 0.01169 0.05164 54 Ru 0.00001 0.00470 1.63816 55 Ru 0.00010 0.05382 -2.37182 56 Ru 0.00035 -0.01477 0.43944 57 Ru -0.00008 0.03383 -0.38884 58 Ru 0.00023 -0.03013 -0.00066 59 Ru -0.00009 0.00330 -0.00600 60 Ru 0.00200 -0.01355 0.01474 61 Ru 0.00390 0.05075 -0.05403 62 Ru 0.00001 -0.00182 1.63465 63 Ru -0.00013 -0.00417 -2.43069 64 Ru -0.00026 -0.00353 0.33268 65 Ru -0.00016 -0.04234 -0.37518 66 Ru 0.00005 0.00684 0.02217 67 Ru 0.00068 -0.06701 0.00642 68 O -0.00490 0.04095 0.02540 69 O -0.00235 -0.00322 -0.00823 70 O 0.00012 -0.03095 0.00641 71 O 0.00424 0.00708 0.00946 72 Ru 0.00227 -0.00122 0.05075 73 Ti 0.00003 -0.00189 0.00660 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru OTi 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 3.197679 -0.002969 20.160501 ( 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 -0.000062 -0.025028 23.342258 ( 0.0000, 0.0000, 0.0000) 9 O 3.197729 -0.060687 22.758451 ( 0.0000, 0.0000, 0.0000) 10 O 1.248974 1.540808 21.420411 ( 0.0000, 0.0000, 0.0000) 11 O 5.146501 1.540747 21.420296 ( 0.0000, 0.0000, 0.0000) 12 O -0.000097 0.022864 25.760260 ( 0.0000, 0.0000, 0.0000) 13 O 4.421615 1.547004 24.605714 ( 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 3.197735 3.104549 20.196545 ( 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 -0.000313 3.124450 23.347830 ( 0.0000, 0.0000, 0.0000) 23 O 3.197910 3.114611 22.714917 ( 0.0000, 0.0000, 0.0000) 24 O 1.260404 4.679543 21.416232 ( 0.0000, 0.0000, 0.0000) 25 O 5.134970 4.679594 21.416212 ( 0.0000, 0.0000, 0.0000) 26 O -0.000192 3.088073 25.747031 ( 0.0000, 0.0000, 0.0000) 27 O 4.437801 4.676081 24.709110 ( 0.0000, 0.0000, 0.0000) 28 O 1.957817 4.674485 24.707435 ( 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 3.197677 6.224426 20.159654 ( 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 -0.000059 6.221124 23.387917 ( 0.0000, 0.0000, 0.0000) 38 O 3.197613 6.248022 22.791777 ( 0.0000, 0.0000, 0.0000) 39 O 1.231722 7.761134 21.407875 ( 0.0000, 0.0000, 0.0000) 40 O 5.163675 7.761163 21.407924 ( 0.0000, 0.0000, 0.0000) 41 O 4.438724 7.761608 24.755960 ( 0.0000, 0.0000, 0.0000) 42 O 1.955958 7.762779 24.755032 ( 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 0.000049 -0.012323 21.403478 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197813 1.526384 21.444613 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197463 0.011825 24.899372 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000156 1.551382 24.655076 ( 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 -0.000027 3.126117 21.410720 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197667 4.680923 21.449365 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197641 3.106974 24.840658 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000098 4.637396 24.632392 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000000 6.203370 21.408584 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000216 7.802020 24.638516 ( 0.0000, 0.0000, 0.0000) 68 O 3.190307 6.163202 26.645569 ( 0.0000, 0.0000, 0.0000) 69 O 3.200701 3.049404 26.543719 ( 0.0000, 0.0000, 0.0000) 70 O 3.197580 0.085804 26.595488 ( 0.0000, 0.0000, 0.0000) 71 O 1.973638 1.547747 24.606089 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197158 6.212324 24.937178 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197704 7.729935 21.585798 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:06:04 -4.05 +inf -529.537998 2 1 iter: 2 06:06:59 -2.64 -2.68 -537.088486 3 1 iter: 3 06:07:55 -2.82 -1.68 -529.540575 3 1 iter: 4 06:08:50 -3.69 -3.08 -529.534182 3 1 iter: 5 06:09:46 -4.10 -3.13 -529.519273 2 1 iter: 6 06:10:42 -4.59 -3.56 -529.514993 3 1 iter: 7 06:11:37 -4.89 -3.76 -529.510867 2 1 iter: 8 06:12:33 -5.49 -4.26 -529.513224 2 1 iter: 9 06:13:30 -5.62 -3.87 -529.510198 2 1 iter: 10 06:14:25 -6.08 -4.19 -529.510958 2 1 iter: 11 06:15:21 -6.32 -4.41 -529.510858 2 1 iter: 12 06:16:18 -6.65 -4.42 -529.510655 2 1 iter: 13 06:17:14 -6.85 -4.49 -529.510522 2 1 iter: 14 06:18:09 -7.02 -4.59 -529.511056 2 1 iter: 15 06:19:05 -7.20 -4.64 -529.510535 2 1 iter: 16 06:20:01 -7.43 -4.77 -529.510906 2 1 Converged after 16 iterations. Dipole moment: (-57.085121, -48.153473, -0.275840) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.491038 Potential: -571.372116 External: +0.000000 XC: -387.300103 Entropy (-ST): -1.823371 Local: +23.581960 -------------------------- Free energy: -530.422592 Extrapolated: -529.510906 Dipole-layer corrected work functions: 5.685277, 6.522152 eV Fermi level: -6.10371 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17255 0.44373 0 339 -6.11366 0.34990 0 340 -6.08093 0.29552 0 341 -6.05854 0.25930 1 338 -6.14151 0.39559 1 339 -6.12051 0.36127 1 340 -6.09786 0.32357 1 341 -6.06914 0.27628 Gap: 0.016 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 -0.02239 -0.31435 1 O 0.00009 0.05620 0.53205 2 O -0.45853 -0.00180 -0.65866 3 O 0.45851 -0.00181 -0.65863 4 O 0.00009 0.01517 -0.01949 5 O 0.00014 0.11870 0.25588 6 O -0.06315 0.00047 -0.03676 7 O 0.06314 0.00051 -0.03669 8 O -0.00061 -0.02525 -0.02003 9 O 0.00004 0.01508 -0.00437 10 O -0.01978 -0.00326 0.02597 11 O 0.01974 -0.00288 0.02605 12 O -0.00029 0.02395 -0.01457 13 O -0.00243 0.00389 0.01154 14 O 0.00001 0.00590 -0.34381 15 O -0.00016 0.00144 0.49769 16 O -0.46297 -0.00368 -0.65860 17 O 0.46297 -0.00365 -0.65858 18 O 0.00002 -0.00637 -0.00281 19 O 0.00007 -0.11618 0.28527 20 O -0.07829 0.00834 -0.02951 21 O 0.07841 0.00820 -0.02947 22 O 0.00045 0.00289 -0.05427 23 O 0.00028 -0.01647 -0.01294 24 O 0.00307 0.01580 -0.00759 25 O -0.00300 0.01579 -0.00768 26 O 0.00088 -0.02394 0.04045 27 O -0.01002 0.00977 0.01145 28 O 0.00940 0.00841 0.01057 29 O 0.00001 0.00909 -0.32894 30 O 0.00010 -0.04854 0.51619 31 O -0.45509 0.00414 -0.65396 32 O 0.45511 0.00411 -0.65397 33 O -0.00004 -0.01915 -0.00155 34 O -0.00000 -0.03341 0.22205 35 O -0.00090 -0.00869 -0.08030 36 O 0.00096 -0.00860 -0.08048 37 O 0.00061 -0.01455 -0.01631 38 O 0.00018 -0.00482 0.00387 39 O 0.00627 0.00547 -0.01015 40 O -0.00614 0.00526 -0.01037 41 O 0.00647 -0.02215 0.02228 42 O -0.00527 -0.02265 0.02147 43 O -0.00002 0.02868 1.41085 44 O -0.00010 0.00356 1.42247 45 O 0.00004 -0.03465 1.41377 46 Ru 0.00001 -0.00085 1.62108 47 Ru 0.00013 -0.05270 -2.37154 48 Ru -0.00034 0.02401 0.51037 49 Ru -0.00007 0.01975 -0.38469 50 Ru -0.00005 -0.00990 -0.01741 51 Ru -0.00002 -0.00764 -0.01425 52 Ru -0.00070 -0.00816 0.01031 53 Ru 0.00018 -0.00756 0.03706 54 Ru 0.00002 0.00450 1.63998 55 Ru 0.00010 0.05319 -2.37101 56 Ru 0.00035 -0.01499 0.43791 57 Ru -0.00008 0.03367 -0.38957 58 Ru 0.00019 -0.00475 -0.00303 59 Ru -0.00009 -0.00226 -0.00397 60 Ru 0.00113 -0.00992 -0.00144 61 Ru 0.00228 0.02530 -0.02944 62 Ru 0.00001 -0.00212 1.63649 63 Ru -0.00013 -0.00373 -2.42948 64 Ru -0.00026 -0.00361 0.33609 65 Ru -0.00015 -0.04311 -0.37525 66 Ru 0.00003 0.01131 0.01207 67 Ru 0.00096 -0.03404 0.01717 68 O -0.00678 0.04082 0.03938 69 O -0.00230 -0.00360 0.00122 70 O 0.00015 -0.03202 0.01593 71 O 0.00368 0.00298 0.01137 72 Ru 0.00155 -0.00178 0.02791 73 Ti -0.00002 -0.00383 0.01205 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru OTi 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 3.197684 -0.002013 20.159612 ( 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 -0.000116 -0.030188 23.341269 ( 0.0000, 0.0000, 0.0000) 9 O 3.197739 -0.059560 22.758083 ( 0.0000, 0.0000, 0.0000) 10 O 1.247576 1.540074 21.421115 ( 0.0000, 0.0000, 0.0000) 11 O 5.147913 1.540033 21.421006 ( 0.0000, 0.0000, 0.0000) 12 O -0.000114 0.022626 25.758845 ( 0.0000, 0.0000, 0.0000) 13 O 4.421500 1.546510 24.606189 ( 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 3.197740 3.104324 20.196896 ( 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 -0.000277 3.125358 23.344572 ( 0.0000, 0.0000, 0.0000) 23 O 3.197944 3.113469 22.716145 ( 0.0000, 0.0000, 0.0000) 24 O 1.260159 4.680135 21.414744 ( 0.0000, 0.0000, 0.0000) 25 O 5.135216 4.680186 21.414715 ( 0.0000, 0.0000, 0.0000) 26 O -0.000101 3.088640 25.745220 ( 0.0000, 0.0000, 0.0000) 27 O 4.437835 4.676664 24.709889 ( 0.0000, 0.0000, 0.0000) 28 O 1.957923 4.675059 24.708256 ( 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 3.197677 6.222728 20.160091 ( 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 -0.000018 6.221451 23.388089 ( 0.0000, 0.0000, 0.0000) 38 O 3.197628 6.248000 22.792331 ( 0.0000, 0.0000, 0.0000) 39 O 1.232638 7.761816 21.406282 ( 0.0000, 0.0000, 0.0000) 40 O 5.162771 7.761835 21.406320 ( 0.0000, 0.0000, 0.0000) 41 O 4.438975 7.760581 24.757070 ( 0.0000, 0.0000, 0.0000) 42 O 1.955794 7.761735 24.756149 ( 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 0.000049 -0.012361 21.402667 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197820 1.526234 21.443784 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197409 0.011502 24.901034 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000148 1.551425 24.654904 ( 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 -0.000018 3.125229 21.409650 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197660 4.680703 21.449997 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197780 3.106552 24.841527 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000118 4.639194 24.629490 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000000 6.204127 21.408242 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000189 7.799228 24.639314 ( 0.0000, 0.0000, 0.0000) 68 O 3.189860 6.166841 26.649626 ( 0.0000, 0.0000, 0.0000) 69 O 3.200572 3.048749 26.544555 ( 0.0000, 0.0000, 0.0000) 70 O 3.197583 0.083350 26.597369 ( 0.0000, 0.0000, 0.0000) 71 O 1.973805 1.547244 24.606568 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197285 6.212103 24.941286 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197707 7.730113 21.587280 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:22:09 -3.24 +inf -529.650088 3 1 iter: 2 06:23:04 -2.08 -2.41 -554.636930 3 1 iter: 3 06:24:00 -2.25 -1.43 -529.609161 4 1 iter: 4 06:24:56 -3.10 -2.70 -529.612302 3 1 iter: 5 06:25:51 -3.53 -2.70 -529.546851 3 1 iter: 6 06:26:47 -3.99 -3.06 -529.530452 3 1 iter: 7 06:27:42 -4.12 -3.22 -529.506871 3 1 iter: 8 06:28:37 -4.92 -3.44 -529.515075 2 1 iter: 9 06:29:33 -5.09 -3.67 -529.509858 2 1 iter: 10 06:30:28 -5.47 -3.79 -529.511347 2 1 iter: 11 06:31:23 -5.67 -4.06 -529.511650 2 1 iter: 12 06:32:19 -5.89 -4.15 -529.510712 2 1 iter: 13 06:33:15 -6.25 -3.98 -529.511736 2 1 iter: 14 06:34:10 -6.35 -4.11 -529.512196 2 1 iter: 15 06:35:05 -6.54 -4.33 -529.510814 2 1 iter: 16 06:36:01 -6.73 -4.40 -529.511268 2 1 iter: 17 06:36:57 -7.18 -4.56 -529.511347 2 1 iter: 18 06:37:52 -7.25 -4.65 -529.511117 2 1 iter: 19 06:38:49 -7.57 -4.50 -529.511455 2 1 Converged after 19 iterations. Dipole moment: (-57.102612, -47.745981, -0.275415) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.227881 Potential: -571.155701 External: +0.000000 XC: -387.253574 Entropy (-ST): -1.824162 Local: +23.582020 -------------------------- Free energy: -530.423535 Extrapolated: -529.511455 Dipole-layer corrected work functions: 5.685216, 6.520802 eV Fermi level: -6.10301 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17152 0.44325 0 339 -6.11334 0.35053 0 340 -6.07954 0.29440 0 341 -6.05791 0.25941 1 338 -6.14105 0.39599 1 339 -6.11955 0.36083 1 340 -6.09690 0.32315 1 341 -6.06830 0.27606 Gap: 0.016 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 -0.02363 -0.31298 1 O 0.00007 0.05662 0.53156 2 O -0.45831 -0.00189 -0.65838 3 O 0.45830 -0.00191 -0.65835 4 O 0.00010 0.00933 -0.00756 5 O 0.00017 0.12525 0.24645 6 O -0.06183 0.00199 -0.03732 7 O 0.06181 0.00202 -0.03724 8 O -0.00013 0.04824 0.00307 9 O 0.00003 -0.00195 0.00299 10 O 0.01556 0.00719 0.01541 11 O -0.01575 0.00735 0.01543 12 O -0.00012 0.01734 -0.00962 13 O -0.00230 0.00124 0.01530 14 O 0.00001 0.00674 -0.34242 15 O -0.00016 0.00139 0.49651 16 O -0.46293 -0.00355 -0.65831 17 O 0.46294 -0.00351 -0.65830 18 O -0.00006 -0.00431 -0.00596 19 O 0.00009 -0.12253 0.27373 20 O -0.07773 0.00703 -0.03090 21 O 0.07785 0.00688 -0.03085 22 O -0.00019 -0.00382 -0.01986 23 O 0.00001 -0.00208 -0.02669 24 O 0.00651 0.00162 0.00570 25 O -0.00635 0.00155 0.00576 26 O 0.00023 -0.02002 0.02516 27 O -0.00988 0.00621 0.01719 28 O 0.01268 0.00492 0.01467 29 O 0.00001 0.00997 -0.32641 30 O 0.00010 -0.04893 0.51743 31 O -0.45495 0.00417 -0.65371 32 O 0.45497 0.00412 -0.65372 33 O -0.00007 -0.00187 -0.01256 34 O 0.00002 -0.03032 0.21642 35 O -0.00146 -0.00990 -0.07887 36 O 0.00151 -0.00979 -0.07905 37 O 0.00039 -0.01599 -0.04995 38 O 0.00022 0.00149 0.00305 39 O -0.00222 -0.00394 0.00119 40 O 0.00222 -0.00405 0.00111 41 O -0.00510 -0.01458 0.02000 42 O 0.00447 -0.01444 0.01836 43 O -0.00003 0.02870 1.40914 44 O -0.00009 0.00403 1.42112 45 O 0.00004 -0.03484 1.41222 46 Ru 0.00001 -0.00144 1.62367 47 Ru 0.00013 -0.05351 -2.37094 48 Ru -0.00032 0.02363 0.50709 49 Ru -0.00007 0.02002 -0.38946 50 Ru -0.00012 -0.03924 0.00135 51 Ru -0.00001 -0.00812 0.00583 52 Ru 0.00029 -0.01073 0.00218 53 Ru 0.00073 -0.01933 0.00288 54 Ru 0.00002 0.00472 1.64243 55 Ru 0.00008 0.05368 -2.37113 56 Ru 0.00038 -0.01400 0.43987 57 Ru -0.00007 0.03557 -0.39186 58 Ru 0.00008 0.02831 -0.00560 59 Ru -0.00006 -0.00604 -0.00686 60 Ru -0.00060 -0.00387 -0.00983 61 Ru -0.00010 -0.00767 -0.00224 62 Ru 0.00001 -0.00174 1.63894 63 Ru -0.00012 -0.00350 -2.43067 64 Ru -0.00025 -0.00548 0.34735 65 Ru -0.00014 -0.04585 -0.37914 66 Ru 0.00000 0.00764 -0.00220 67 Ru 0.00133 0.00029 0.02355 68 O -0.00650 0.03321 0.03074 69 O -0.00197 0.00098 0.00071 70 O 0.00009 -0.03682 0.01183 71 O 0.00343 0.00025 0.01511 72 Ru 0.00010 -0.00449 0.00767 73 Ti -0.00006 -0.01222 0.01476 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ru ORu O O O O RuO Ru O Ru OTi 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 3.197686 -0.001669 20.159263 ( 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 -0.000123 -0.030009 23.340636 ( 0.0000, 0.0000, 0.0000) 9 O 3.197740 -0.059464 22.758119 ( 0.0000, 0.0000, 0.0000) 10 O 1.247375 1.540068 21.421687 ( 0.0000, 0.0000, 0.0000) 11 O 5.148111 1.540033 21.421580 ( 0.0000, 0.0000, 0.0000) 12 O -0.000120 0.023234 25.758617 ( 0.0000, 0.0000, 0.0000) 13 O 4.421364 1.546452 24.606562 ( 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 3.197739 3.104185 20.196792 ( 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 -0.000272 3.125402 23.343296 ( 0.0000, 0.0000, 0.0000) 23 O 3.197951 3.113238 22.715775 ( 0.0000, 0.0000, 0.0000) 24 O 1.260338 4.680420 21.414614 ( 0.0000, 0.0000, 0.0000) 25 O 5.135040 4.680471 21.414585 ( 0.0000, 0.0000, 0.0000) 26 O -0.000083 3.087818 25.745100 ( 0.0000, 0.0000, 0.0000) 27 O 4.437631 4.677001 24.710581 ( 0.0000, 0.0000, 0.0000) 28 O 1.958168 4.675353 24.708889 ( 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 3.197676 6.222391 20.159930 ( 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 -0.000003 6.220904 23.387014 ( 0.0000, 0.0000, 0.0000) 38 O 3.197635 6.247973 22.792550 ( 0.0000, 0.0000, 0.0000) 39 O 1.232747 7.761701 21.406124 ( 0.0000, 0.0000, 0.0000) 40 O 5.162665 7.761717 21.406159 ( 0.0000, 0.0000, 0.0000) 41 O 4.439107 7.760090 24.757846 ( 0.0000, 0.0000, 0.0000) 42 O 1.955676 7.761237 24.756887 ( 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 0.000048 -0.012698 21.402211 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197820 1.526021 21.443699 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197403 0.011257 24.901621 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000134 1.551051 24.655114 ( 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 -0.000014 3.125353 21.409483 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197658 4.680653 21.449897 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197795 3.106322 24.841578 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000166 4.639916 24.628532 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000000 6.204238 21.408259 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000158 7.798377 24.639784 ( 0.0000, 0.0000, 0.0000) 68 O 3.189649 6.168095 26.650620 ( 0.0000, 0.0000, 0.0000) 69 O 3.200511 3.048696 26.544564 ( 0.0000, 0.0000, 0.0000) 70 O 3.197585 0.082214 26.597931 ( 0.0000, 0.0000, 0.0000) 71 O 1.973978 1.547162 24.606935 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197315 6.212062 24.942350 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197706 7.729891 21.587693 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:40:57 -4.22 +inf -529.510454 2 1 iter: 2 06:41:53 -3.28 -3.02 -531.337824 3 1 iter: 3 06:42:49 -3.43 -2.00 -529.515782 3 1 iter: 4 06:43:44 -4.33 -3.53 -529.516559 2 1 iter: 5 06:44:39 -4.81 -3.68 -529.514900 2 1 iter: 6 06:45:35 -5.22 -3.96 -529.512411 2 1 iter: 7 06:46:31 -5.70 -4.24 -529.512638 2 1 iter: 8 06:47:28 -6.07 -4.30 -529.512333 2 1 iter: 9 06:48:23 -6.21 -4.40 -529.511427 2 1 iter: 10 06:49:19 -6.77 -4.28 -529.512751 2 1 iter: 11 06:50:14 -6.92 -4.25 -529.512309 2 1 iter: 12 06:51:10 -7.13 -4.57 -529.511944 2 1 iter: 13 06:52:05 -7.18 -4.59 -529.511896 2 1 iter: 14 06:53:01 -7.17 -4.80 -529.511994 2 1 iter: 15 06:53:56 -7.52 -5.01 -529.511873 2 1 Converged after 15 iterations. Dipole moment: (-57.108710, -47.765344, -0.275164) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.177465 Potential: -571.121172 External: +0.000000 XC: -387.239314 Entropy (-ST): -1.824032 Local: +23.583164 -------------------------- Free energy: -530.423889 Extrapolated: -529.511873 Dipole-layer corrected work functions: 5.685736, 6.520558 eV Fermi level: -6.10315 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17139 0.44285 0 339 -6.11345 0.35050 0 340 -6.07922 0.29364 0 341 -6.05808 0.25947 1 338 -6.14131 0.39618 1 339 -6.11970 0.36087 1 340 -6.09689 0.32292 1 341 -6.06836 0.27593 Gap: 0.017 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 -0.02388 -0.31490 1 O 0.00008 0.05693 0.53129 2 O -0.45820 -0.00189 -0.65894 3 O 0.45818 -0.00191 -0.65891 4 O 0.00008 0.00785 -0.00167 5 O 0.00017 0.12568 0.24529 6 O -0.06134 0.00225 -0.03914 7 O 0.06132 0.00228 -0.03905 8 O -0.00011 0.02820 0.01392 9 O 0.00011 -0.00790 0.00151 10 O 0.01499 0.00524 0.00491 11 O -0.01512 0.00531 0.00491 12 O -0.00002 0.00157 -0.00673 13 O -0.00198 -0.00204 0.01314 14 O 0.00001 0.00682 -0.34439 15 O -0.00017 0.00154 0.49639 16 O -0.46282 -0.00346 -0.65885 17 O 0.46283 -0.00343 -0.65884 18 O -0.00006 -0.00379 -0.00500 19 O 0.00011 -0.12230 0.27372 20 O -0.07739 0.00686 -0.03207 21 O 0.07752 0.00671 -0.03202 22 O -0.00012 0.00059 -0.00363 23 O 0.00003 0.00107 -0.02006 24 O 0.00458 -0.00210 0.00031 25 O -0.00440 -0.00214 0.00042 26 O 0.00034 -0.00865 0.00854 27 O 0.00270 0.00156 0.01308 28 O 0.00025 0.00061 0.01003 29 O 0.00001 0.01010 -0.32865 30 O 0.00010 -0.04913 0.51748 31 O -0.45470 0.00408 -0.65432 32 O 0.45472 0.00404 -0.65433 33 O -0.00005 -0.00123 -0.00899 34 O 0.00002 -0.03107 0.21817 35 O -0.00104 -0.01001 -0.07973 36 O 0.00109 -0.00989 -0.07991 37 O 0.00027 -0.00822 -0.02265 38 O 0.00023 0.00533 -0.00271 39 O 0.00014 -0.00183 -0.00052 40 O -0.00018 -0.00192 -0.00052 41 O -0.00361 -0.00974 0.01356 42 O 0.00296 -0.00867 0.01136 43 O -0.00003 0.02865 1.40972 44 O -0.00009 0.00422 1.42169 45 O 0.00005 -0.03495 1.41277 46 Ru 0.00000 -0.00154 1.62137 47 Ru 0.00012 -0.05346 -2.37262 48 Ru -0.00031 0.02435 0.50660 49 Ru -0.00006 0.02052 -0.39101 50 Ru -0.00016 -0.02589 0.01170 51 Ru 0.00002 -0.00919 0.00670 52 Ru 0.00048 -0.00972 -0.00567 53 Ru 0.00067 -0.00053 -0.00641 54 Ru 0.00001 0.00489 1.64019 55 Ru 0.00008 0.05364 -2.37306 56 Ru 0.00039 -0.01412 0.43787 57 Ru -0.00007 0.03616 -0.39258 58 Ru -0.00005 0.02347 -0.00798 59 Ru -0.00002 -0.00043 -0.01177 60 Ru -0.00044 0.00134 -0.01382 61 Ru -0.00008 -0.02739 0.00669 62 Ru 0.00001 -0.00181 1.63670 63 Ru -0.00013 -0.00361 -2.43280 64 Ru -0.00025 -0.00680 0.34562 65 Ru -0.00013 -0.04679 -0.38155 66 Ru -0.00002 0.00201 -0.02081 67 Ru 0.00073 0.01591 0.00162 68 O -0.00662 0.03415 0.03233 69 O -0.00207 0.00134 0.00476 70 O 0.00004 -0.04056 0.01753 71 O 0.00270 -0.00316 0.01310 72 Ru -0.00059 -0.00409 0.00455 73 Ti -0.00004 -0.01296 0.01523 Writing to Ti-1_H-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 1.652 1.651 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 211.176 211.176 1.1% | Hamiltonian: 8.098 0.002 0.0% | Atomic: 1.073 0.013 0.0% | XC Correction: 1.060 1.060 0.0% | Calculate atomic Hamiltonians: 0.129 0.129 0.0% | Communicate: 3.376 3.376 0.0% | Hartree integrate/restrict: 0.066 0.066 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.180 0.806 0.0% | Communicate bwd 0: 0.254 0.254 0.0% | Communicate bwd 1: 0.278 0.278 0.0% | Communicate fwd 0: 0.245 0.245 0.0% | Communicate fwd 1: 0.295 0.295 0.0% | fft: 0.139 0.139 0.0% | fft2: 0.163 0.163 0.0% | XC 3D grid: 1.264 1.264 0.0% | vbar: 0.008 0.008 0.0% | LCAO initialization: 48.271 4.414 0.0% | LCAO eigensolver: 23.231 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.581 6.581 0.0% | Orbital Layouts: 16.562 16.562 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.068 0.068 0.0% | LCAO to grid: 17.430 17.430 0.1% | Set positions (LCAO WFS): 3.195 2.461 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.382 0.382 0.0% | mktci: 0.346 0.346 0.0% | Redistribute: 0.020 0.020 0.0% | SCF-cycle: 18091.740 39.304 0.2% | Davidson: 17748.733 3029.236 15.9% |-----| Apply hamiltonian: 433.562 433.562 2.3% || Subspace diag: 2568.824 0.222 0.0% | calc_h_matrix: 1043.638 678.965 3.6% || Apply hamiltonian: 364.672 364.672 1.9% || diagonalize: 153.453 153.453 0.8% | rotate_psi: 1371.511 1371.511 7.2% |--| calc. matrices: 7268.875 4960.947 26.1% |---------| Apply hamiltonian: 2307.927 2307.927 12.1% |----| diagonalize: 1714.132 1714.132 9.0% |---| rotate_psi: 2734.103 2734.103 14.4% |-----| Density: 39.422 0.010 0.0% | Atomic density matrices: 4.458 4.458 0.0% | Mix: 1.497 1.497 0.0% | Multipole moments: 0.306 0.306 0.0% | Pseudo density: 33.152 33.145 0.2% | Symmetrize density: 0.007 0.007 0.0% | Hamiltonian: 180.485 0.044 0.0% | Atomic: 23.760 0.299 0.0% | XC Correction: 23.461 23.461 0.1% | Calculate atomic Hamiltonians: 2.840 2.840 0.0% | Communicate: 75.311 75.311 0.4% | Hartree integrate/restrict: 1.481 1.481 0.0% | Poisson: 48.777 18.032 0.1% | Communicate bwd 0: 5.709 5.709 0.0% | Communicate bwd 1: 6.214 6.214 0.0% | Communicate fwd 0: 5.493 5.493 0.0% | Communicate fwd 1: 6.545 6.545 0.0% | fft: 3.121 3.121 0.0% | fft2: 3.664 3.664 0.0% | XC 3D grid: 28.101 28.101 0.1% | vbar: 0.171 0.171 0.0% | Orthonormalize: 83.796 0.016 0.0% | calc_s_matrix: 14.524 14.524 0.1% | inverse-cholesky: 38.845 38.845 0.2% | projections: 0.002 0.002 0.0% | rotate_psi_s: 30.410 30.410 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 680.203 680.203 3.6% || ------------------------------------------------------------------- Total: 19041.161 100.0% Memory usage: 501.50 MiB Date: Thu Feb 3 06:54:16 2022