___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node503.cluster Date: Thu Feb 3 01:38:37 2022 Arch: x86_64 Pid: 24662 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization Reference energy: -2860173.913566 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.83 MiB Calculator: 226.92 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 219.50 MiB Arrays psit_nG: 144.14 MiB Eigensolver: 74.30 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 410 Bands to converge: occupied states only Number of valence electrons: 676 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set O Ru O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197564 -0.001487 20.164870 ( 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 -0.001774 -0.033754 23.372204 ( 0.0000, 0.0000, 0.0000) 9 O 3.198031 -0.034748 22.759750 ( 0.0000, 0.0000, 0.0000) 10 O 1.272249 1.554129 21.433399 ( 0.0000, 0.0000, 0.0000) 11 O 5.123169 1.554233 21.432891 ( 0.0000, 0.0000, 0.0000) 12 O -0.001464 0.008536 25.767781 ( 0.0000, 0.0000, 0.0000) 13 O 4.426108 1.558131 24.613723 ( 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 3.197542 3.109688 20.165502 ( 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 -0.000798 3.128371 23.356697 ( 0.0000, 0.0000, 0.0000) 23 O 3.197754 3.144260 22.752666 ( 0.0000, 0.0000, 0.0000) 24 O 1.226530 4.663932 21.407326 ( 0.0000, 0.0000, 0.0000) 25 O 5.168719 4.663858 21.407217 ( 0.0000, 0.0000, 0.0000) 26 O -0.000589 3.097159 25.857426 ( 0.0000, 0.0000, 0.0000) 27 O 4.415253 4.658991 24.706122 ( 0.0000, 0.0000, 0.0000) 28 O 1.976068 4.657406 24.702683 ( 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 3.197686 6.222230 20.192138 ( 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 -0.000748 6.229278 23.358841 ( 0.0000, 0.0000, 0.0000) 38 O 3.197689 6.214886 22.733691 ( 0.0000, 0.0000, 0.0000) 39 O 1.228380 7.780558 21.408190 ( 0.0000, 0.0000, 0.0000) 40 O 5.166846 7.780457 21.407954 ( 0.0000, 0.0000, 0.0000) 41 O 4.412273 7.749961 24.716981 ( 0.0000, 0.0000, 0.0000) 42 O 1.980423 7.751910 24.712807 ( 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 -0.000089 0.018814 21.427476 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197842 1.550880 21.436952 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196303 0.001452 24.854317 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001256 1.574522 24.674755 ( 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 3.094021 21.415886 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195881 3.095223 24.870725 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001667 4.625739 24.709014 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000023 6.221428 21.426549 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001648 7.765003 24.699585 ( 0.0000, 0.0000, 0.0000) 67 O 3.192478 3.026350 26.567874 ( 0.0000, 0.0000, 0.0000) 68 O 3.197683 0.081130 26.554263 ( 0.0000, 0.0000, 0.0000) 69 O 1.966905 1.556547 24.612356 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195441 6.208105 24.979646 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197725 7.735070 21.535312 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197694 4.681513 21.545604 ( 0.0000, 0.0000, 0.0000) 73 O 3.187541 6.186451 26.670407 ( 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 01:40:32 +0.43 +inf -650.017154 2 1 iter: 2 01:41:28 +1.87 -1.03 -2135.967510 37 1 iter: 3 01:42:23 +0.19 -0.58 -609.912851 36 1 iter: 4 01:43:19 +1.13 -1.07 -659.254529 4 1 iter: 5 01:44:15 +1.19 -1.07 -691.162797 33 1 iter: 6 01:45:10 +0.54 -1.11 -568.610279 35 1 iter: 7 01:46:06 -0.19 -1.30 -547.984923 37 1 iter: 8 01:47:01 -0.71 -1.38 -541.377104 3 1 iter: 9 01:47:57 -0.57 -1.42 -544.625714 36 1 iter: 10 01:48:54 -0.88 -1.40 -534.308947 29 1 iter: 11 01:49:50 -1.17 -1.53 -533.399604 3 1 iter: 12 01:50:47 -1.63 -1.56 -536.888193 4 1 iter: 13 01:51:43 -1.70 -1.51 -537.811166 3 1 iter: 14 01:52:41 -1.78 -1.49 -535.994334 4 1 iter: 15 01:53:36 -1.78 -1.57 -534.812201 3 1 iter: 16 01:54:32 -1.65 -1.68 -533.373093 36 1 iter: 17 01:55:28 -1.82 -1.80 -535.258820 3 1 iter: 18 01:56:23 -2.23 -1.72 -533.862091 3 1 iter: 19 01:57:19 -2.03 -1.88 -545.479312 3 1 iter: 20 01:58:15 -1.87 -1.54 -534.954924 3 1 iter: 21 01:59:10 -2.32 -1.78 -532.888554 3 1 iter: 22 02:00:05 -2.57 -2.17 -533.395816 3 1 iter: 23 02:01:01 -3.25 -2.12 -533.273040 3 1 iter: 24 02:01:57 -3.18 -2.15 -532.499975 3 1 iter: 25 02:02:52 -3.19 -2.36 -532.605294 3 1 iter: 26 02:03:48 -3.42 -2.20 -532.424049 2 1 iter: 27 02:04:44 -3.10 -2.45 -533.552099 4 1 iter: 28 02:05:39 -3.11 -2.06 -532.343393 3 1 iter: 29 02:06:35 -3.94 -2.53 -532.364704 2 1 iter: 30 02:07:32 -3.79 -2.62 -532.461312 3 1 iter: 31 02:08:28 -3.79 -2.55 -532.409049 3 1 iter: 32 02:09:23 -4.02 -2.68 -532.370023 2 1 iter: 33 02:10:19 -4.30 -2.88 -532.368795 3 1 iter: 34 02:11:15 -4.31 -2.94 -532.347293 2 1 iter: 35 02:12:10 -4.43 -3.21 -532.338915 2 1 iter: 36 02:13:06 -5.03 -3.14 -532.358395 3 1 iter: 37 02:14:01 -4.95 -3.12 -532.342480 3 1 iter: 38 02:14:57 -4.96 -3.31 -532.341481 2 1 iter: 39 02:15:53 -5.13 -3.31 -532.338953 2 1 iter: 40 02:16:48 -4.97 -3.31 -532.357414 2 1 iter: 41 02:17:44 -5.28 -3.29 -532.346273 2 1 iter: 42 02:18:40 -5.49 -3.80 -532.342314 2 1 iter: 43 02:19:35 -5.97 -3.93 -532.343490 2 1 iter: 44 02:20:34 -6.53 -4.20 -532.343768 2 1 iter: 45 02:21:29 -6.66 -4.24 -532.344581 2 1 iter: 46 02:22:25 -6.87 -4.14 -532.343273 2 1 iter: 47 02:23:21 -6.79 -4.16 -532.344055 2 1 iter: 48 02:24:16 -7.01 -4.51 -532.344614 2 1 iter: 49 02:25:12 -7.39 -4.41 -532.344084 2 1 iter: 50 02:26:08 -7.57 -4.58 -532.343677 2 1 Converged after 50 iterations. Dipole moment: (-56.701131, -49.657756, -0.252795) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +410.052601 Potential: -575.974487 External: +0.000000 XC: -389.682200 Entropy (-ST): -1.800025 Local: +24.160421 -------------------------- Free energy: -533.243690 Extrapolated: -532.343677 Dipole-layer corrected work functions: 5.687235, 6.454192 eV Fermi level: -6.07071 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.14682 0.45439 0 337 -6.08109 0.35061 0 338 -6.05888 0.31363 0 339 -6.00488 0.22741 1 336 -6.11376 0.40399 1 337 -6.07288 0.33694 1 338 -6.03691 0.27752 1 339 -6.03131 0.26850 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00019 -0.34350 1 O 0.00007 0.03855 0.49949 2 O -0.45479 0.00059 -0.66184 3 O 0.45481 0.00060 -0.66181 4 O 0.00056 0.00317 -0.00035 5 O 0.00059 0.29898 0.39854 6 O -0.08491 0.00241 -0.06240 7 O 0.08480 0.00234 -0.06265 8 O -0.00061 0.16148 0.06092 9 O 0.00034 -0.02075 -0.06194 10 O 0.06563 0.00926 0.05294 11 O -0.06604 0.01015 0.05392 12 O -0.00221 -0.11203 -0.19234 13 O -0.01311 0.00974 -0.03305 14 O 0.00002 0.00200 -0.35765 15 O 0.00016 -0.03251 0.49420 16 O -0.45761 -0.00630 -0.65034 17 O 0.45764 -0.00628 -0.65032 18 O 0.00017 -0.00458 0.00025 19 O 0.00060 -0.27659 0.36136 20 O -0.08464 0.04831 -0.03874 21 O 0.08468 0.04836 -0.03879 22 O 0.00037 0.00557 0.24511 23 O -0.00054 0.00903 -0.04256 24 O 0.02274 0.00271 -0.02020 25 O -0.02235 0.00317 -0.02040 26 O -0.00264 0.13188 -0.59224 27 O 0.37589 0.18888 0.29783 28 O -0.37307 0.19575 0.30414 29 O 0.00005 0.00628 -0.30751 30 O -0.00009 0.00033 0.63249 31 O -0.45855 0.00554 -0.64989 32 O 0.45856 0.00554 -0.64987 33 O -0.00041 -0.00304 -0.00826 34 O 0.00017 0.02768 0.43424 35 O -0.08063 -0.04817 -0.04868 36 O 0.08068 -0.04820 -0.04863 37 O -0.00211 -0.10643 0.77264 38 O 0.00002 0.00014 -0.01009 39 O 0.00245 -0.00974 -0.02189 40 O -0.00268 -0.00971 -0.02216 41 O 0.34256 -0.17414 0.25958 42 O -0.33675 -0.16832 0.26448 43 O -0.00000 0.01257 1.44169 44 O 0.00005 -0.01301 1.44062 45 O -0.00004 -0.00026 1.39763 46 Ru 0.00004 0.00563 1.64693 47 Ru -0.00015 0.00100 -2.38574 48 Ru -0.00028 0.05142 0.40763 49 Ru -0.00041 -0.01954 -0.39561 50 Ru -0.00023 -0.55328 0.09740 51 Ru -0.00095 0.00648 0.01969 52 Ru -0.00123 0.02843 -0.05199 53 Ru -0.00077 -0.34176 0.22785 54 Ru 0.00005 -0.00584 1.64940 55 Ru -0.00005 0.06569 -2.41346 56 Ru -0.00049 -0.06123 0.39484 57 Ru -0.00039 0.08730 -0.33170 58 Ru -0.00062 0.50157 0.07978 59 Ru -0.00175 -0.03285 -0.07452 60 Ru 0.00169 -0.08116 -0.63515 61 Ru 0.00001 0.00085 1.62159 62 Ru 0.00008 -0.06916 -2.41396 63 Ru 0.00024 0.00635 0.22473 64 Ru -0.00037 -0.07967 -0.31466 65 Ru 0.00015 -0.01799 -0.11820 66 Ru 0.00445 0.38050 -0.91730 67 O -0.00602 0.00003 0.09469 68 O -0.00206 -0.00180 0.07931 69 O 0.00712 0.00737 -0.03928 70 Ru -0.00020 0.03248 -0.63817 71 Ti -0.00022 -0.02143 -0.00394 72 Ti 0.00019 -0.00744 -0.01363 73 O 0.00401 -0.00675 0.46727 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197572 -0.001442 20.164865 ( 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 -0.001783 -0.031447 23.373074 ( 0.0000, 0.0000, 0.0000) 9 O 3.198036 -0.035044 22.758866 ( 0.0000, 0.0000, 0.0000) 10 O 1.273186 1.554261 21.434155 ( 0.0000, 0.0000, 0.0000) 11 O 5.122225 1.554378 21.433661 ( 0.0000, 0.0000, 0.0000) 12 O -0.001496 0.006936 25.765033 ( 0.0000, 0.0000, 0.0000) 13 O 4.425920 1.558271 24.613251 ( 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 3.197544 3.109622 20.165506 ( 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 -0.000792 3.128450 23.360199 ( 0.0000, 0.0000, 0.0000) 23 O 3.197747 3.144389 22.752058 ( 0.0000, 0.0000, 0.0000) 24 O 1.226855 4.663971 21.407038 ( 0.0000, 0.0000, 0.0000) 25 O 5.168400 4.663904 21.406926 ( 0.0000, 0.0000, 0.0000) 26 O -0.000626 3.099043 25.848965 ( 0.0000, 0.0000, 0.0000) 27 O 4.420622 4.661689 24.710377 ( 0.0000, 0.0000, 0.0000) 28 O 1.970739 4.660202 24.707027 ( 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 3.197680 6.222187 20.192020 ( 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 -0.000778 6.227758 23.369878 ( 0.0000, 0.0000, 0.0000) 38 O 3.197690 6.214888 22.733546 ( 0.0000, 0.0000, 0.0000) 39 O 1.228415 7.780418 21.407877 ( 0.0000, 0.0000, 0.0000) 40 O 5.166808 7.780318 21.407638 ( 0.0000, 0.0000, 0.0000) 41 O 4.417166 7.747473 24.720690 ( 0.0000, 0.0000, 0.0000) 42 O 1.975612 7.749505 24.716585 ( 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 -0.000092 0.010910 21.428867 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197828 1.550973 21.437233 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196285 0.001858 24.853575 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001267 1.569640 24.678010 ( 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 3.101186 21.417026 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195856 3.094753 24.869661 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001643 4.624579 24.699940 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000021 6.221171 21.424861 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001585 7.770439 24.686481 ( 0.0000, 0.0000, 0.0000) 67 O 3.192392 3.026350 26.569226 ( 0.0000, 0.0000, 0.0000) 68 O 3.197653 0.081105 26.555396 ( 0.0000, 0.0000, 0.0000) 69 O 1.967007 1.556653 24.611795 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195438 6.208569 24.970529 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197722 7.734764 21.535256 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197696 4.681406 21.545409 ( 0.0000, 0.0000, 0.0000) 73 O 3.187598 6.186355 26.677082 ( 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 02:28:20 -2.38 +inf -532.691732 3 1 iter: 2 02:29:16 -2.07 -2.43 -558.038706 4 1 iter: 3 02:30:12 -2.38 -1.42 -532.437449 4 1 iter: 4 02:31:07 -2.99 -2.67 -532.463901 3 1 iter: 5 02:32:03 -3.61 -2.63 -532.389950 3 1 iter: 6 02:32:59 -3.85 -3.07 -532.410811 3 1 iter: 7 02:33:54 -4.44 -3.14 -532.406558 2 1 iter: 8 02:34:50 -4.87 -3.25 -532.389676 2 1 iter: 9 02:35:45 -5.02 -3.13 -532.390219 2 1 iter: 10 02:36:41 -4.83 -3.11 -532.412493 2 1 iter: 11 02:37:36 -5.02 -3.12 -532.401724 2 1 iter: 12 02:38:32 -5.28 -3.50 -532.393147 2 1 iter: 13 02:39:28 -5.20 -3.63 -532.391938 2 1 iter: 14 02:40:23 -5.23 -3.52 -532.394948 2 1 iter: 15 02:41:19 -5.61 -3.98 -532.394308 2 1 iter: 16 02:42:17 -6.14 -3.96 -532.394326 2 1 iter: 17 02:43:14 -6.15 -3.99 -532.398209 2 1 iter: 18 02:44:10 -6.68 -3.89 -532.395394 2 1 iter: 19 02:45:05 -7.13 -4.18 -532.395074 2 1 iter: 20 02:46:01 -7.22 -4.25 -532.394802 2 1 iter: 21 02:46:57 -6.82 -4.23 -532.396194 2 1 iter: 22 02:47:53 -6.88 -4.33 -532.395450 2 1 iter: 23 02:48:48 -7.41 -4.81 -532.395570 2 1 Converged after 23 iterations. Dipole moment: (-56.687962, -49.276928, -0.265838) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +410.197712 Potential: -576.132861 External: +0.000000 XC: -389.785102 Entropy (-ST): -1.806434 Local: +24.227898 -------------------------- Free energy: -533.298787 Extrapolated: -532.395570 Dipole-layer corrected work functions: 5.686742, 6.493272 eV Fermi level: -6.09001 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.16666 0.45518 0 337 -6.09835 0.34723 0 338 -6.07499 0.30835 0 339 -6.02397 0.22710 1 336 -6.13401 0.40551 1 337 -6.09222 0.33703 1 338 -6.05802 0.28046 1 339 -6.05241 0.27140 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.00066 -0.34206 1 O 0.00007 0.03838 0.50157 2 O -0.45756 0.00051 -0.66413 3 O 0.45757 0.00051 -0.66410 4 O 0.00049 -0.00678 0.00841 5 O 0.00059 0.26480 0.41630 6 O -0.08434 0.00233 -0.06481 7 O 0.08424 0.00226 -0.06506 8 O 0.00194 0.12648 -0.01949 9 O 0.00027 -0.04295 -0.03734 10 O -0.02972 0.00921 0.05341 11 O 0.02873 0.00994 0.05514 12 O -0.00260 -0.06125 -0.14020 13 O -0.02187 -0.00718 -0.02955 14 O 0.00002 0.00112 -0.35410 15 O 0.00016 -0.03247 0.49674 16 O -0.46058 -0.00667 -0.65245 17 O 0.46061 -0.00665 -0.65243 18 O 0.00013 0.00649 0.00777 19 O 0.00057 -0.24679 0.37764 20 O -0.08487 0.04734 -0.03797 21 O 0.08491 0.04739 -0.03803 22 O -0.00022 -0.00543 0.13924 23 O -0.00061 0.03203 -0.02024 24 O 0.03275 0.04039 -0.00396 25 O -0.03245 0.04078 -0.00418 26 O -0.00059 0.03272 -0.50473 27 O 0.25876 0.14846 0.22969 28 O -0.25304 0.15011 0.22802 29 O 0.00005 0.00589 -0.31055 30 O -0.00008 0.00040 0.63562 31 O -0.46135 0.00593 -0.65202 32 O 0.46137 0.00594 -0.65200 33 O -0.00033 -0.00205 0.00911 34 O 0.00018 0.03108 0.42743 35 O -0.08045 -0.04716 -0.04791 36 O 0.08049 -0.04717 -0.04786 37 O -0.00518 -0.09213 0.47969 38 O -0.00008 -0.00079 0.01742 39 O 0.02177 -0.05324 -0.00036 40 O -0.02188 -0.05321 -0.00065 41 O 0.24034 -0.09383 0.20613 42 O -0.23867 -0.09267 0.20901 43 O -0.00000 0.01288 1.43877 44 O 0.00005 -0.01333 1.43783 45 O -0.00004 -0.00030 1.39498 46 Ru 0.00004 0.00635 1.64323 47 Ru -0.00014 0.00101 -2.38680 48 Ru -0.00026 0.05341 0.40575 49 Ru -0.00040 -0.01944 -0.38223 50 Ru -0.00039 -0.24036 0.03546 51 Ru -0.00073 0.00063 -0.00304 52 Ru -0.00047 0.00770 0.05773 53 Ru -0.00135 -0.18468 0.17804 54 Ru 0.00005 -0.00644 1.64540 55 Ru -0.00005 0.06614 -2.41238 56 Ru -0.00048 -0.06251 0.39105 57 Ru -0.00037 0.07597 -0.32891 58 Ru -0.00044 0.22029 0.06837 59 Ru -0.00141 0.01564 0.04315 60 Ru 0.00048 -0.03350 -0.50459 61 Ru 0.00001 0.00074 1.62040 62 Ru 0.00008 -0.06948 -2.41306 63 Ru 0.00022 0.00571 0.21257 64 Ru -0.00036 -0.06818 -0.31087 65 Ru 0.00002 -0.03070 -0.07702 66 Ru 0.00363 0.24544 -0.67116 67 O -0.00506 0.00272 -0.00664 68 O -0.00200 -0.00402 -0.00910 69 O 0.01736 -0.00929 -0.03496 70 Ru -0.00117 0.00055 0.03196 71 Ti -0.00015 0.00602 -0.03394 72 Ti 0.00015 -0.03635 -0.04248 73 O 0.00599 -0.00423 -0.13607 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197592 -0.001641 20.165139 ( 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 -0.001724 -0.026067 23.372892 ( 0.0000, 0.0000, 0.0000) 9 O 3.198048 -0.036615 22.757170 ( 0.0000, 0.0000, 0.0000) 10 O 1.272703 1.554634 21.436312 ( 0.0000, 0.0000, 0.0000) 11 O 5.122674 1.554782 21.435883 ( 0.0000, 0.0000, 0.0000) 12 O -0.001598 0.004076 25.758969 ( 0.0000, 0.0000, 0.0000) 13 O 4.425102 1.558108 24.612030 ( 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 3.197550 3.109802 20.165763 ( 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 -0.000797 3.128313 23.366629 ( 0.0000, 0.0000, 0.0000) 23 O 3.197722 3.145511 22.751071 ( 0.0000, 0.0000, 0.0000) 24 O 1.228105 4.665321 21.406755 ( 0.0000, 0.0000, 0.0000) 25 O 5.167164 4.665270 21.406634 ( 0.0000, 0.0000, 0.0000) 26 O -0.000666 3.101114 25.827888 ( 0.0000, 0.0000, 0.0000) 27 O 4.431973 4.668000 24.720182 ( 0.0000, 0.0000, 0.0000) 28 O 1.959598 4.666618 24.716825 ( 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 3.197666 6.222097 20.192258 ( 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 -0.000964 6.223923 23.391490 ( 0.0000, 0.0000, 0.0000) 38 O 3.197687 6.214863 22.734044 ( 0.0000, 0.0000, 0.0000) 39 O 1.229150 7.778592 21.407701 ( 0.0000, 0.0000, 0.0000) 40 O 5.166067 7.778493 21.407449 ( 0.0000, 0.0000, 0.0000) 41 O 4.427659 7.743073 24.729431 ( 0.0000, 0.0000, 0.0000) 42 O 1.965219 7.745187 24.725458 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000107 -0.001171 21.430768 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197797 1.551042 21.437282 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196260 0.002326 24.855084 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001318 1.560985 24.685588 ( 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 0.000008 3.112216 21.419877 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195796 3.095021 24.870519 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001615 4.622865 24.678544 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000019 6.220025 21.421435 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001432 7.781385 24.657476 ( 0.0000, 0.0000, 0.0000) 67 O 3.192180 3.026440 26.569721 ( 0.0000, 0.0000, 0.0000) 68 O 3.197572 0.080959 26.555694 ( 0.0000, 0.0000, 0.0000) 69 O 1.967632 1.556402 24.610348 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195398 6.208832 24.966774 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197716 7.734800 21.534109 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197703 4.680154 21.543908 ( 0.0000, 0.0000, 0.0000) 73 O 3.187825 6.186165 26.676123 ( 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 02:51:01 -1.85 +inf -534.152591 4 1 iter: 2 02:51:56 -1.21 -2.04 -649.061687 34 1 iter: 3 02:52:52 -1.54 -1.17 -533.046310 37 1 iter: 4 02:53:47 -2.19 -2.21 -532.884174 3 1 iter: 5 02:54:43 -3.01 -2.27 -532.480749 3 1 iter: 6 02:55:39 -3.32 -2.70 -532.461394 3 1 iter: 7 02:56:36 -3.56 -3.08 -532.471849 2 1 iter: 8 02:57:32 -4.08 -2.97 -532.480622 3 1 iter: 9 02:58:28 -4.55 -2.60 -532.455461 2 1 iter: 10 02:59:25 -4.22 -2.74 -532.447292 2 1 iter: 11 03:00:21 -4.33 -3.27 -532.453158 3 1 iter: 12 03:01:17 -4.75 -3.24 -532.446870 3 1 iter: 13 03:02:12 -4.66 -3.36 -532.448035 2 1 iter: 14 03:03:08 -4.71 -3.52 -532.442281 2 1 iter: 15 03:04:03 -5.11 -3.76 -532.447197 2 1 iter: 16 03:04:59 -5.45 -3.59 -532.439926 2 1 iter: 17 03:05:55 -5.87 -3.65 -532.443663 2 1 iter: 18 03:06:52 -6.04 -3.81 -532.444080 2 1 iter: 19 03:07:48 -6.28 -3.86 -532.444318 2 1 iter: 20 03:08:43 -6.45 -3.95 -532.443684 2 1 iter: 21 03:09:39 -6.29 -4.04 -532.445498 2 1 iter: 22 03:10:35 -6.53 -3.85 -532.441929 2 1 iter: 23 03:11:30 -6.58 -4.08 -532.443460 2 1 iter: 24 03:12:28 -6.66 -4.25 -532.443821 2 1 iter: 25 03:13:23 -6.71 -4.13 -532.443356 2 1 iter: 26 03:14:19 -6.65 -4.43 -532.442271 2 1 iter: 27 03:15:15 -7.08 -4.33 -532.443044 2 1 iter: 28 03:16:11 -7.21 -4.58 -532.442667 2 1 iter: 29 03:17:06 -7.53 -4.60 -532.442569 2 1 Converged after 29 iterations. Dipole moment: (-56.655600, -48.667075, -0.268405) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.287324 Potential: -579.494719 External: +0.000000 XC: -390.517907 Entropy (-ST): -1.822315 Local: +24.193892 -------------------------- Free energy: -533.353726 Extrapolated: -532.442569 Dipole-layer corrected work functions: 5.687464, 6.501781 eV Fermi level: -6.09462 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17085 0.45456 0 337 -6.10007 0.34241 0 338 -6.07881 0.30704 0 339 -6.02731 0.22520 1 336 -6.13933 0.40662 1 337 -6.10102 0.34399 1 338 -6.06538 0.28494 1 339 -6.05772 0.27252 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.00039 -0.34316 1 O 0.00006 0.03690 0.49934 2 O -0.45844 0.00037 -0.66512 3 O 0.45844 0.00038 -0.66510 4 O 0.00030 -0.01166 0.01223 5 O 0.00049 0.21134 0.43609 6 O -0.08304 0.00214 -0.06646 7 O 0.08296 0.00206 -0.06668 8 O 0.00471 0.07967 -0.16971 9 O 0.00025 -0.06072 0.01767 10 O -0.13287 0.00973 0.03639 11 O 0.13195 0.01005 0.03903 12 O 0.00180 0.02090 -0.00200 13 O -0.03478 -0.02682 -0.00668 14 O 0.00003 0.00124 -0.35083 15 O 0.00015 -0.03116 0.49513 16 O -0.46196 -0.00658 -0.65297 17 O 0.46199 -0.00656 -0.65295 18 O 0.00005 0.01492 0.01000 19 O 0.00049 -0.20129 0.40458 20 O -0.08613 0.04590 -0.03738 21 O 0.08615 0.04596 -0.03746 22 O -0.00166 -0.03472 -0.08327 23 O -0.00060 0.05234 0.03366 24 O 0.02790 0.08022 0.02134 25 O -0.02784 0.08049 0.02112 26 O -0.00370 -0.13178 -0.34819 27 O 0.04048 0.08607 0.19429 28 O -0.03021 0.08828 0.18575 29 O 0.00004 0.00467 -0.31761 30 O -0.00007 0.00046 0.63485 31 O -0.46228 0.00589 -0.65253 32 O 0.46231 0.00589 -0.65252 33 O -0.00014 -0.00265 0.00538 34 O 0.00029 0.03319 0.40273 35 O -0.08082 -0.04575 -0.04728 36 O 0.08087 -0.04575 -0.04724 37 O 0.00408 -0.09907 -0.11989 38 O -0.00023 -0.00425 0.03551 39 O 0.02771 -0.10131 0.03059 40 O -0.02758 -0.10126 0.03041 41 O 0.04804 0.02671 0.10822 42 O -0.06469 0.03310 0.10957 43 O -0.00001 0.01233 1.43605 44 O 0.00005 -0.01268 1.43532 45 O -0.00004 -0.00053 1.39222 46 Ru 0.00002 0.00628 1.64079 47 Ru -0.00012 0.00110 -2.39274 48 Ru -0.00022 0.05413 0.39840 49 Ru -0.00037 -0.01692 -0.36198 50 Ru -0.00034 0.19383 -0.07750 51 Ru -0.00043 -0.01005 -0.01562 52 Ru -0.00003 -0.00615 0.02336 53 Ru -0.00161 0.06592 0.01584 54 Ru 0.00005 -0.00603 1.64222 55 Ru -0.00006 0.06748 -2.41805 56 Ru -0.00046 -0.06161 0.37875 57 Ru -0.00037 0.05686 -0.32555 58 Ru -0.00014 -0.17099 0.03535 59 Ru 0.00025 0.05214 0.01233 60 Ru -0.00105 0.08979 -0.22180 61 Ru 0.00002 0.00042 1.62246 62 Ru 0.00007 -0.07072 -2.41893 63 Ru 0.00019 0.00485 0.20115 64 Ru -0.00036 -0.04957 -0.30802 65 Ru -0.00048 -0.03097 -0.03913 66 Ru 0.00024 -0.01772 -0.16161 67 O -0.00485 0.01414 0.01950 68 O -0.00183 -0.01406 0.03689 69 O 0.03270 -0.02785 -0.00906 70 Ru 0.00212 -0.00790 0.13164 71 Ti -0.00001 0.00122 -0.04453 72 Ti 0.00002 -0.03327 -0.05523 73 O 0.00600 0.00079 -0.18306 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197603 -0.001878 20.165410 ( 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 -0.001629 -0.023110 23.369983 ( 0.0000, 0.0000, 0.0000) 9 O 3.198056 -0.038070 22.756977 ( 0.0000, 0.0000, 0.0000) 10 O 1.270423 1.554909 21.437539 ( 0.0000, 0.0000, 0.0000) 11 O 5.124929 1.555071 21.437173 ( 0.0000, 0.0000, 0.0000) 12 O -0.001591 0.003564 25.757194 ( 0.0000, 0.0000, 0.0000) 13 O 4.424279 1.557624 24.611577 ( 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 3.197552 3.110090 20.165992 ( 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 -0.000826 3.127677 23.367099 ( 0.0000, 0.0000, 0.0000) 23 O 3.197705 3.146694 22.751362 ( 0.0000, 0.0000, 0.0000) 24 O 1.228913 4.667029 21.407024 ( 0.0000, 0.0000, 0.0000) 25 O 5.166361 4.666988 21.406897 ( 0.0000, 0.0000, 0.0000) 26 O -0.000749 3.099537 25.815784 ( 0.0000, 0.0000, 0.0000) 27 O 4.436013 4.671332 24.726472 ( 0.0000, 0.0000, 0.0000) 28 O 1.955791 4.670033 24.722980 ( 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 3.197659 6.222022 20.192371 ( 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 -0.000931 6.221077 23.395802 ( 0.0000, 0.0000, 0.0000) 38 O 3.197683 6.214782 22.734744 ( 0.0000, 0.0000, 0.0000) 39 O 1.229794 7.776392 21.408151 ( 0.0000, 0.0000, 0.0000) 40 O 5.165424 7.776294 21.407893 ( 0.0000, 0.0000, 0.0000) 41 O 4.431571 7.742181 24.733841 ( 0.0000, 0.0000, 0.0000) 42 O 1.961042 7.744445 24.729932 ( 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 -0.000116 -0.001684 21.430031 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197781 1.550894 21.437073 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196251 0.002394 24.855609 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001359 1.559476 24.688006 ( 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 3.112782 21.421301 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195784 3.095906 24.870652 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001623 4.623913 24.668532 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000027 6.219196 21.419711 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001385 7.784313 24.646239 ( 0.0000, 0.0000, 0.0000) 67 O 3.192033 3.026713 26.570479 ( 0.0000, 0.0000, 0.0000) 68 O 3.197517 0.080671 26.556680 ( 0.0000, 0.0000, 0.0000) 69 O 1.968362 1.555877 24.609790 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195429 6.208844 24.966362 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197713 7.734758 21.533081 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197705 4.679298 21.542589 ( 0.0000, 0.0000, 0.0000) 73 O 3.187989 6.186122 26.674180 ( 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 03:19:19 -2.55 +inf -534.712170 3 1 iter: 2 03:20:15 -1.05 -1.97 -695.589178 36 1 iter: 3 03:21:10 -1.50 -1.07 -534.740412 37 1 iter: 4 03:22:06 -1.97 -1.89 -532.606177 4 1 iter: 5 03:23:02 -2.47 -2.67 -532.583415 3 1 iter: 6 03:23:58 -2.93 -2.70 -532.551391 3 1 iter: 7 03:24:53 -3.33 -2.79 -532.480825 3 1 iter: 8 03:25:49 -3.66 -3.09 -532.459336 2 1 iter: 9 03:26:45 -3.86 -2.84 -532.453296 3 1 iter: 10 03:27:40 -4.00 -3.31 -532.454833 3 1 iter: 11 03:28:36 -4.29 -3.54 -532.452029 2 1 iter: 12 03:29:32 -4.48 -3.50 -532.451958 2 1 iter: 13 03:30:27 -4.72 -3.63 -532.454646 2 1 iter: 14 03:31:23 -4.87 -3.57 -532.449194 3 1 iter: 15 03:32:19 -5.04 -3.62 -532.455531 2 1 iter: 16 03:33:17 -5.42 -3.72 -532.451794 2 1 iter: 17 03:34:16 -5.57 -3.90 -532.452973 2 1 iter: 18 03:35:12 -5.59 -4.17 -532.455157 2 1 iter: 19 03:36:07 -6.04 -3.89 -532.454219 2 1 iter: 20 03:37:03 -6.25 -4.15 -532.453637 2 1 iter: 21 03:38:01 -6.39 -4.01 -532.454918 2 1 iter: 22 03:38:58 -6.46 -4.03 -532.453250 2 1 iter: 23 03:39:54 -6.84 -4.49 -532.453546 2 1 iter: 24 03:40:50 -7.02 -4.49 -532.453316 2 1 iter: 25 03:41:45 -6.99 -4.61 -532.452496 2 1 iter: 26 03:42:41 -7.17 -4.31 -532.452927 2 1 iter: 27 03:43:37 -7.60 -4.70 -532.453257 2 1 Converged after 27 iterations. Dipole moment: (-56.651779, -48.696094, -0.269061) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.029820 Potential: -580.942199 External: +0.000000 XC: -390.806502 Entropy (-ST): -1.824957 Local: +24.178103 -------------------------- Free energy: -533.365736 Extrapolated: -532.453257 Dipole-layer corrected work functions: 5.686948, 6.503257 eV Fermi level: -6.09510 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17180 0.45525 0 337 -6.10156 0.34410 0 338 -6.07727 0.30370 0 339 -6.02775 0.22515 1 336 -6.13972 0.40649 1 337 -6.10334 0.34705 1 338 -6.06640 0.28583 1 339 -6.05831 0.27270 Gap: 0.024 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.00021 -0.34261 1 O 0.00005 0.03726 0.49941 2 O -0.45839 0.00022 -0.66452 3 O 0.45838 0.00023 -0.66449 4 O 0.00025 -0.00343 0.01167 5 O 0.00039 0.20575 0.42919 6 O -0.08249 0.00202 -0.06369 7 O 0.08242 0.00194 -0.06390 8 O 0.00325 0.04642 -0.17008 9 O 0.00041 -0.05939 0.03228 10 O -0.08770 0.01172 0.02393 11 O 0.08744 0.01190 0.02597 12 O 0.00264 0.06602 0.02386 13 O -0.03355 -0.02586 -0.00286 14 O 0.00003 0.00220 -0.34833 15 O 0.00015 -0.03160 0.49504 16 O -0.46217 -0.00684 -0.65242 17 O 0.46220 -0.00684 -0.65242 18 O 0.00002 0.00928 0.01010 19 O 0.00046 -0.19631 0.40659 20 O -0.08681 0.04540 -0.03740 21 O 0.08683 0.04544 -0.03750 22 O -0.00161 -0.00565 -0.13086 23 O -0.00059 0.05647 0.05803 24 O 0.01059 0.06283 0.02981 25 O -0.01059 0.06309 0.02976 26 O -0.00306 -0.13564 -0.25642 27 O -0.03418 0.05610 0.14573 28 O 0.03709 0.06690 0.14244 29 O 0.00004 0.00385 -0.31646 30 O -0.00006 0.00051 0.63502 31 O -0.46222 0.00627 -0.65200 32 O 0.46225 0.00627 -0.65198 33 O -0.00008 -0.00394 -0.00243 34 O 0.00026 0.03050 0.39410 35 O -0.08129 -0.04530 -0.04712 36 O 0.08134 -0.04529 -0.04707 37 O 0.00151 -0.08708 -0.19995 38 O -0.00021 -0.00547 0.05067 39 O 0.00394 -0.08234 0.03613 40 O -0.00370 -0.08229 0.03625 41 O 0.01603 0.03575 0.07383 42 O -0.02319 0.04283 0.07050 43 O -0.00001 0.01292 1.43741 44 O 0.00005 -0.01332 1.43691 45 O -0.00004 -0.00059 1.39465 46 Ru 0.00003 0.00685 1.63958 47 Ru -0.00010 0.00092 -2.39062 48 Ru -0.00019 0.05413 0.39738 49 Ru -0.00035 -0.01417 -0.35570 50 Ru -0.00004 0.18514 -0.09537 51 Ru -0.00023 -0.01058 0.00453 52 Ru -0.00186 0.00008 0.05384 53 Ru -0.00109 0.06182 -0.06840 54 Ru 0.00004 -0.00653 1.64063 55 Ru -0.00006 0.06745 -2.41521 56 Ru -0.00045 -0.06086 0.37516 57 Ru -0.00036 0.05175 -0.32515 58 Ru -0.00005 -0.16978 0.00553 59 Ru 0.00083 0.03182 0.03821 60 Ru 0.00017 0.10226 -0.08885 61 Ru 0.00001 0.00039 1.62211 62 Ru 0.00007 -0.07052 -2.41624 63 Ru 0.00017 0.00488 0.20053 64 Ru -0.00036 -0.04644 -0.31048 65 Ru -0.00012 -0.01303 -0.04709 66 Ru -0.00221 -0.04516 0.02714 67 O -0.00427 0.01973 0.00307 68 O -0.00172 -0.01865 0.01672 69 O 0.03097 -0.02563 -0.00402 70 Ru 0.00122 0.01880 0.10122 71 Ti -0.00010 -0.00739 -0.02987 72 Ti -0.00017 -0.02399 -0.04706 73 O 0.00626 0.00904 -0.11291 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197619 -0.002100 20.165897 ( 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 -0.001487 -0.019415 23.363813 ( 0.0000, 0.0000, 0.0000) 9 O 3.198073 -0.040676 22.757497 ( 0.0000, 0.0000, 0.0000) 10 O 1.266925 1.555437 21.439156 ( 0.0000, 0.0000, 0.0000) 11 O 5.128403 1.555617 21.438886 ( 0.0000, 0.0000, 0.0000) 12 O -0.001525 0.004649 25.755976 ( 0.0000, 0.0000, 0.0000) 13 O 4.422806 1.556658 24.611083 ( 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 3.197555 3.110499 20.166415 ( 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 -0.000887 3.127196 23.364783 ( 0.0000, 0.0000, 0.0000) 23 O 3.197676 3.149012 22.752971 ( 0.0000, 0.0000, 0.0000) 24 O 1.229780 4.669794 21.407931 ( 0.0000, 0.0000, 0.0000) 25 O 5.165498 4.669768 21.407798 ( 0.0000, 0.0000, 0.0000) 26 O -0.000890 3.095401 25.799044 ( 0.0000, 0.0000, 0.0000) 27 O 4.439017 4.675641 24.735430 ( 0.0000, 0.0000, 0.0000) 28 O 1.953013 4.674721 24.731794 ( 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 3.197652 6.221856 20.192347 ( 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 -0.000889 6.216549 23.396104 ( 0.0000, 0.0000, 0.0000) 38 O 3.197674 6.214583 22.736548 ( 0.0000, 0.0000, 0.0000) 39 O 1.230291 7.772765 21.409333 ( 0.0000, 0.0000, 0.0000) 40 O 5.164933 7.772669 21.409074 ( 0.0000, 0.0000, 0.0000) 41 O 4.435780 7.741915 24.739585 ( 0.0000, 0.0000, 0.0000) 42 O 1.956515 7.744483 24.735639 ( 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 -0.000124 0.000827 21.427357 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197760 1.550541 21.437160 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196188 0.002551 24.857329 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001416 1.558843 24.688492 ( 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 -0.000009 3.110506 21.422622 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195792 3.097181 24.871612 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001615 4.627010 24.657496 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000034 6.218269 21.416891 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001400 7.786416 24.636515 ( 0.0000, 0.0000, 0.0000) 67 O 3.191804 3.027422 26.571300 ( 0.0000, 0.0000, 0.0000) 68 O 3.197428 0.079976 26.557948 ( 0.0000, 0.0000, 0.0000) 69 O 1.969683 1.554883 24.609175 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195477 6.209507 24.966722 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197708 7.734457 21.531616 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197702 4.678074 21.540432 ( 0.0000, 0.0000, 0.0000) 73 O 3.188278 6.186324 26.671433 ( 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 03:45:49 -2.50 +inf -533.458713 3 1 iter: 2 03:46:45 -1.51 -2.16 -613.716587 36 1 iter: 3 03:47:41 -1.73 -1.26 -532.643185 36 1 iter: 4 03:48:36 -2.59 -2.53 -532.550736 3 1 iter: 5 03:49:32 -3.20 -2.65 -532.467106 3 1 iter: 6 03:50:28 -3.70 -2.91 -532.468355 3 1 iter: 7 03:51:23 -3.71 -3.00 -532.482742 2 1 iter: 8 03:52:19 -4.39 -3.11 -532.458411 2 1 iter: 9 03:53:17 -4.47 -3.19 -532.475434 2 1 iter: 10 03:54:13 -4.89 -3.23 -532.461874 2 1 iter: 11 03:55:09 -4.95 -3.48 -532.469488 2 1 iter: 12 03:56:04 -5.17 -3.39 -532.464428 2 1 iter: 13 03:57:00 -5.24 -3.79 -532.459960 2 1 iter: 14 03:57:56 -5.51 -3.71 -532.463264 2 1 iter: 15 03:58:51 -5.65 -3.94 -532.462654 2 1 iter: 16 03:59:47 -6.01 -4.10 -532.462898 2 1 iter: 17 04:00:43 -6.31 -4.27 -532.465086 2 1 iter: 18 04:01:38 -6.90 -3.95 -532.463948 2 1 iter: 19 04:02:34 -6.98 -4.20 -532.463619 2 1 iter: 20 04:03:29 -6.76 -4.15 -532.463680 2 1 iter: 21 04:04:25 -6.90 -4.40 -532.463555 2 1 iter: 22 04:05:21 -6.96 -4.31 -532.462732 2 1 iter: 23 04:06:16 -7.65 -4.58 -532.463057 2 1 Converged after 23 iterations. Dipole moment: (-56.649031, -48.987834, -0.268039) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.564500 Potential: -582.186034 External: +0.000000 XC: -391.087848 Entropy (-ST): -1.825658 Local: +24.159155 -------------------------- Free energy: -533.375886 Extrapolated: -532.463057 Dipole-layer corrected work functions: 5.686574, 6.499781 eV Fermi level: -6.09318 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17006 0.45551 0 337 -6.10284 0.34942 0 338 -6.07265 0.29924 0 339 -6.02602 0.22543 1 336 -6.13684 0.40498 1 337 -6.10367 0.35081 1 338 -6.06519 0.28700 1 339 -6.05625 0.27248 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.00121 -0.34377 1 O 0.00004 0.03720 0.50002 2 O -0.45795 0.00008 -0.66413 3 O 0.45795 0.00009 -0.66410 4 O 0.00014 0.00666 0.00539 5 O 0.00026 0.21003 0.40993 6 O -0.08201 0.00206 -0.06111 7 O 0.08194 0.00198 -0.06129 8 O 0.00233 0.05042 -0.12234 9 O 0.00065 -0.02918 0.03775 10 O 0.01796 0.00967 -0.01094 11 O -0.01772 0.00981 -0.01075 12 O 0.00260 0.06291 0.04120 13 O -0.01399 -0.01000 0.00700 14 O 0.00003 0.00421 -0.34667 15 O 0.00015 -0.03134 0.49509 16 O -0.46197 -0.00673 -0.65212 17 O 0.46200 -0.00673 -0.65212 18 O -0.00003 -0.00306 0.00476 19 O 0.00045 -0.19997 0.40957 20 O -0.08781 0.04512 -0.03709 21 O 0.08782 0.04515 -0.03720 22 O -0.00008 -0.02760 -0.13018 23 O -0.00051 0.03428 0.06856 24 O -0.01386 0.01234 0.01858 25 O 0.01363 0.01234 0.01869 26 O -0.00026 -0.11357 -0.10744 27 O -0.10085 -0.00878 0.05199 28 O 0.09270 0.00267 0.04672 29 O 0.00004 0.00237 -0.31481 30 O -0.00005 0.00055 0.63566 31 O -0.46160 0.00629 -0.65172 32 O 0.46163 0.00629 -0.65171 33 O 0.00004 -0.00600 -0.01603 34 O 0.00022 0.02572 0.37017 35 O -0.08193 -0.04530 -0.04602 36 O 0.08198 -0.04528 -0.04597 37 O 0.00048 -0.03036 -0.28731 38 O -0.00004 -0.00713 0.03645 39 O -0.02643 -0.03598 0.01603 40 O 0.02655 -0.03619 0.01652 41 O -0.03683 0.03743 0.04698 42 O 0.04459 0.04167 0.03626 43 O -0.00002 0.01306 1.43761 44 O 0.00004 -0.01328 1.43753 45 O -0.00004 -0.00087 1.39578 46 Ru 0.00003 0.00665 1.64064 47 Ru -0.00009 0.00068 -2.38613 48 Ru -0.00016 0.05287 0.39549 49 Ru -0.00034 -0.00869 -0.36320 50 Ru 0.00036 0.04273 -0.09649 51 Ru 0.00003 -0.00632 0.04242 52 Ru -0.00373 0.00236 0.03552 53 Ru -0.00066 -0.02887 -0.16024 54 Ru 0.00003 -0.00610 1.64126 55 Ru -0.00006 0.06729 -2.41133 56 Ru -0.00045 -0.05860 0.36909 57 Ru -0.00035 0.04667 -0.32889 58 Ru -0.00007 -0.04039 -0.03719 59 Ru 0.00067 0.01190 0.02623 60 Ru 0.00147 0.12268 0.00942 61 Ru 0.00001 0.00030 1.62367 62 Ru 0.00007 -0.07007 -2.41240 63 Ru 0.00013 0.00479 0.19930 64 Ru -0.00036 -0.04492 -0.31982 65 Ru 0.00029 0.00494 -0.05004 66 Ru -0.00368 -0.03889 0.13332 67 O -0.00293 0.01809 0.01930 68 O -0.00137 -0.01789 0.03262 69 O 0.01138 -0.00835 0.00719 70 Ru 0.00021 0.04870 0.00901 71 Ti -0.00016 -0.01895 -0.00403 72 Ti -0.00026 -0.01190 -0.02984 73 O 0.00511 0.02514 0.02621 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197628 -0.002089 20.166199 ( 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 -0.001377 -0.016932 23.358841 ( 0.0000, 0.0000, 0.0000) 9 O 3.198092 -0.042289 22.758453 ( 0.0000, 0.0000, 0.0000) 10 O 1.265644 1.555827 21.439597 ( 0.0000, 0.0000, 0.0000) 11 O 5.129677 1.556016 21.439372 ( 0.0000, 0.0000, 0.0000) 12 O -0.001446 0.006250 25.756378 ( 0.0000, 0.0000, 0.0000) 13 O 4.421937 1.556060 24.611040 ( 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 3.197556 3.110627 20.166675 ( 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 -0.000914 3.126345 23.361236 ( 0.0000, 0.0000, 0.0000) 23 O 3.197655 3.150597 22.754921 ( 0.0000, 0.0000, 0.0000) 24 O 1.229899 4.671218 21.408650 ( 0.0000, 0.0000, 0.0000) 25 O 5.165376 4.671198 21.408517 ( 0.0000, 0.0000, 0.0000) 26 O -0.000956 3.091395 25.790274 ( 0.0000, 0.0000, 0.0000) 27 O 4.438221 4.677186 24.740074 ( 0.0000, 0.0000, 0.0000) 28 O 1.953767 4.676611 24.736256 ( 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 3.197649 6.221677 20.192045 ( 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 -0.000843 6.214134 23.390201 ( 0.0000, 0.0000, 0.0000) 38 O 3.197670 6.214366 22.737936 ( 0.0000, 0.0000, 0.0000) 39 O 1.230053 7.770528 21.410126 ( 0.0000, 0.0000, 0.0000) 40 O 5.165176 7.770429 21.409875 ( 0.0000, 0.0000, 0.0000) 41 O 4.436597 7.742647 24.742749 ( 0.0000, 0.0000, 0.0000) 42 O 1.955673 7.745420 24.738593 ( 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 -0.000121 0.003162 21.424359 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197753 1.550269 21.437942 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196097 0.002625 24.858549 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001454 1.558331 24.685644 ( 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 -0.000013 3.108381 21.422474 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195809 3.098015 24.872371 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001589 4.630713 24.653255 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000033 6.217945 21.414878 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001474 7.786270 24.635282 ( 0.0000, 0.0000, 0.0000) 67 O 3.191655 3.028048 26.572089 ( 0.0000, 0.0000, 0.0000) 68 O 3.197367 0.079358 26.559205 ( 0.0000, 0.0000, 0.0000) 69 O 1.970446 1.554302 24.609088 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195506 6.210623 24.967194 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197704 7.733990 21.530907 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197697 4.677340 21.538967 ( 0.0000, 0.0000, 0.0000) 73 O 3.188490 6.186872 26.670641 ( 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 04:08:29 -3.01 +inf -532.596701 3 1 iter: 2 04:09:25 -2.48 -2.64 -543.904579 3 1 iter: 3 04:10:21 -2.66 -1.54 -532.528137 3 1 iter: 4 04:11:17 -3.53 -2.89 -532.502263 3 1 iter: 5 04:12:13 -4.15 -3.11 -532.485247 3 1 iter: 6 04:13:09 -4.77 -3.20 -532.469749 3 1 iter: 7 04:14:05 -5.26 -3.32 -532.468544 2 1 iter: 8 04:15:01 -5.33 -3.32 -532.468041 2 1 iter: 9 04:15:57 -5.18 -3.49 -532.477702 2 1 iter: 10 04:16:53 -5.84 -3.48 -532.472698 2 1 iter: 11 04:17:49 -5.75 -3.72 -532.467652 2 1 iter: 12 04:18:45 -5.58 -3.34 -532.470214 2 1 iter: 13 04:19:41 -5.65 -4.01 -532.472355 2 1 iter: 14 04:20:37 -6.00 -3.89 -532.469511 2 1 iter: 15 04:21:33 -6.22 -4.13 -532.471566 2 1 iter: 16 04:22:31 -6.57 -4.21 -532.471738 2 1 iter: 17 04:23:28 -6.94 -4.15 -532.471140 2 1 iter: 18 04:24:23 -7.39 -4.43 -532.471128 2 1 iter: 19 04:25:20 -7.56 -4.37 -532.470942 2 1 Converged after 19 iterations. Dipole moment: (-56.656062, -49.310035, -0.267856) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.707876 Potential: -582.295573 External: +0.000000 XC: -391.121758 Entropy (-ST): -1.822060 Local: +24.149543 -------------------------- Free energy: -533.381971 Extrapolated: -532.470942 Dipole-layer corrected work functions: 5.686270, 6.498921 eV Fermi level: -6.09260 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.16968 0.45581 0 337 -6.10471 0.35350 0 338 -6.06963 0.29523 0 339 -6.02573 0.22586 1 336 -6.13560 0.40392 1 337 -6.10357 0.35160 1 338 -6.06494 0.28753 1 339 -6.05571 0.27254 Gap: 0.034 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00195 -0.34238 1 O 0.00003 0.03743 0.50050 2 O -0.45845 -0.00003 -0.66388 3 O 0.45845 -0.00004 -0.66385 4 O 0.00012 0.00872 0.00999 5 O 0.00018 0.21537 0.39253 6 O -0.08235 0.00210 -0.05914 7 O 0.08230 0.00201 -0.05932 8 O 0.00129 0.02225 -0.05302 9 O 0.00113 -0.01967 0.02678 10 O 0.07382 0.00790 -0.03025 11 O -0.07339 0.00789 -0.03057 12 O 0.00132 0.04502 0.00638 13 O -0.00387 -0.00578 0.00659 14 O 0.00003 0.00520 -0.34462 15 O 0.00015 -0.03145 0.49511 16 O -0.46239 -0.00679 -0.65202 17 O 0.46242 -0.00680 -0.65202 18 O -0.00008 -0.00575 0.01018 19 O 0.00043 -0.20370 0.40337 20 O -0.08744 0.04480 -0.03731 21 O 0.08745 0.04482 -0.03742 22 O 0.00083 -0.01058 -0.08004 23 O -0.00066 0.02607 0.06066 24 O -0.01616 -0.01801 0.00299 25 O 0.01579 -0.01803 0.00318 26 O 0.00145 -0.03907 -0.10002 27 O -0.05674 -0.01601 0.02098 28 O 0.05363 -0.01184 0.01621 29 O 0.00005 0.00193 -0.31206 30 O -0.00005 0.00060 0.63546 31 O -0.46177 0.00644 -0.65173 32 O 0.46180 0.00644 -0.65172 33 O 0.00005 -0.00587 -0.01221 34 O 0.00020 0.02120 0.35808 35 O -0.08156 -0.04505 -0.04545 36 O 0.08161 -0.04503 -0.04538 37 O 0.00135 0.00176 -0.20651 38 O 0.00033 -0.00484 0.03245 39 O -0.02644 -0.00753 -0.00195 40 O 0.02654 -0.00778 -0.00120 41 O -0.03205 0.03343 0.03139 42 O 0.04213 0.03290 0.02351 43 O -0.00002 0.01354 1.43998 44 O 0.00004 -0.01373 1.44023 45 O -0.00003 -0.00102 1.39893 46 Ru 0.00004 0.00690 1.64142 47 Ru -0.00009 0.00035 -2.38470 48 Ru -0.00013 0.05416 0.39692 49 Ru -0.00033 -0.00530 -0.37499 50 Ru 0.00039 -0.07416 -0.06914 51 Ru 0.00024 0.00052 0.06165 52 Ru -0.00287 0.01646 0.03824 53 Ru -0.00036 -0.08163 -0.16653 54 Ru 0.00003 -0.00628 1.64186 55 Ru -0.00006 0.06692 -2.40918 56 Ru -0.00045 -0.05947 0.36709 57 Ru -0.00036 0.04479 -0.33474 58 Ru -0.00001 0.06330 -0.05762 59 Ru -0.00067 -0.00912 0.02912 60 Ru 0.00058 0.06921 0.01974 61 Ru 0.00002 0.00031 1.62443 62 Ru 0.00007 -0.06940 -2.41039 63 Ru 0.00012 0.00469 0.19439 64 Ru -0.00036 -0.04547 -0.33032 65 Ru 0.00034 0.01092 -0.06119 66 Ru -0.00213 -0.00239 0.09831 67 O -0.00180 0.01176 0.02301 68 O -0.00126 -0.01517 0.03041 69 O 0.00137 -0.00426 0.00615 70 Ru -0.00069 0.04464 -0.01235 71 Ti -0.00002 -0.01486 0.01760 72 Ti -0.00015 -0.01735 -0.01353 73 O 0.00432 0.03638 0.07910 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197643 -0.001921 20.166906 ( 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 -0.001203 -0.013266 23.351413 ( 0.0000, 0.0000, 0.0000) 9 O 3.198147 -0.044956 22.760172 ( 0.0000, 0.0000, 0.0000) 10 O 1.265561 1.556519 21.439510 ( 0.0000, 0.0000, 0.0000) 11 O 5.129759 1.556720 21.439344 ( 0.0000, 0.0000, 0.0000) 12 O -0.001326 0.009144 25.756560 ( 0.0000, 0.0000, 0.0000) 13 O 4.420687 1.555093 24.611068 ( 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 3.197554 3.110711 20.167332 ( 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 -0.000929 3.125144 23.355280 ( 0.0000, 0.0000, 0.0000) 23 O 3.197610 3.153334 22.758733 ( 0.0000, 0.0000, 0.0000) 24 O 1.229825 4.672702 21.409563 ( 0.0000, 0.0000, 0.0000) 25 O 5.165438 4.672689 21.409433 ( 0.0000, 0.0000, 0.0000) 26 O -0.001009 3.085752 25.775335 ( 0.0000, 0.0000, 0.0000) 27 O 4.436799 4.679204 24.747042 ( 0.0000, 0.0000, 0.0000) 28 O 1.955175 4.679096 24.742869 ( 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 3.197647 6.221317 20.191480 ( 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 -0.000737 6.210951 23.379031 ( 0.0000, 0.0000, 0.0000) 38 O 3.197675 6.213996 22.740530 ( 0.0000, 0.0000, 0.0000) 39 O 1.229325 7.767366 21.411049 ( 0.0000, 0.0000, 0.0000) 40 O 5.165913 7.767258 21.410827 ( 0.0000, 0.0000, 0.0000) 41 O 4.437369 7.744302 24.747809 ( 0.0000, 0.0000, 0.0000) 42 O 1.955037 7.747303 24.743262 ( 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 -0.000110 0.004084 21.419077 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197748 1.549963 21.440363 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195930 0.003203 24.861135 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001513 1.555639 24.678618 ( 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 -0.000020 3.107440 21.421041 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195802 3.098875 24.874115 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001557 4.636626 24.647246 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000025 6.217687 21.410699 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001594 7.786467 24.634459 ( 0.0000, 0.0000, 0.0000) 67 O 3.191417 3.029090 26.573643 ( 0.0000, 0.0000, 0.0000) 68 O 3.197254 0.078217 26.561511 ( 0.0000, 0.0000, 0.0000) 69 O 1.971497 1.553384 24.609031 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195527 6.212901 24.967985 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197699 7.733141 21.530400 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197688 4.675818 21.536738 ( 0.0000, 0.0000, 0.0000) 73 O 3.188871 6.188452 26.670928 ( 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 04:27:26 -2.59 +inf -532.524607 3 1 iter: 2 04:28:21 -3.02 -2.91 -533.768646 3 1 iter: 3 04:29:17 -3.31 -1.97 -532.590928 3 1 iter: 4 04:30:13 -4.15 -2.67 -532.506022 3 1 iter: 5 04:31:09 -4.57 -3.14 -532.511797 3 1 iter: 6 04:32:04 -4.92 -2.99 -532.486361 2 1 iter: 7 04:33:00 -5.06 -3.49 -532.473045 3 1 iter: 8 04:33:55 -5.80 -3.27 -532.478028 2 1 iter: 9 04:34:51 -5.53 -3.58 -532.483969 2 1 iter: 10 04:35:47 -5.38 -3.53 -532.483202 2 1 iter: 11 04:36:42 -5.53 -3.61 -532.478915 2 1 iter: 12 04:37:38 -5.70 -3.86 -532.483854 2 1 iter: 13 04:38:33 -5.87 -3.57 -532.479105 2 1 iter: 14 04:39:29 -6.33 -4.24 -532.479463 2 1 iter: 15 04:40:24 -6.48 -4.30 -532.478435 2 1 iter: 16 04:41:20 -7.05 -4.32 -532.479678 2 1 iter: 17 04:42:15 -7.31 -4.35 -532.479443 2 1 iter: 18 04:43:11 -7.12 -4.40 -532.477977 2 1 iter: 19 04:44:06 -7.05 -4.00 -532.479633 2 1 iter: 20 04:45:02 -7.34 -4.36 -532.479906 2 1 iter: 21 04:45:57 -7.49 -4.28 -532.479231 2 1 Converged after 21 iterations. Dipole moment: (-56.673412, -49.680274, -0.268419) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.931339 Potential: -582.486626 External: +0.000000 XC: -391.158193 Entropy (-ST): -1.816617 Local: +24.142558 -------------------------- Free energy: -533.387540 Extrapolated: -532.479231 Dipole-layer corrected work functions: 5.685777, 6.500136 eV Fermi level: -6.09296 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17060 0.45660 0 337 -6.10787 0.35815 0 338 -6.06686 0.29008 0 339 -6.02617 0.22599 1 336 -6.13509 0.40254 1 337 -6.10482 0.35308 1 338 -6.06582 0.28838 1 339 -6.05640 0.27308 Gap: 0.038 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00188 -0.34071 1 O 0.00002 0.03717 0.50391 2 O -0.45789 -0.00014 -0.66300 3 O 0.45789 -0.00013 -0.66297 4 O 0.00003 0.00510 0.01428 5 O 0.00007 0.21799 0.35460 6 O -0.08285 0.00248 -0.05725 7 O 0.08280 0.00239 -0.05740 8 O 0.00028 -0.04447 0.03334 9 O 0.00087 -0.00087 0.00258 10 O 0.09453 0.00038 -0.04435 11 O -0.09404 0.00010 -0.04533 12 O 0.00083 -0.00708 -0.01210 13 O 0.01103 0.00619 0.00974 14 O 0.00003 0.00545 -0.34047 15 O 0.00016 -0.03087 0.49778 16 O -0.46159 -0.00643 -0.65125 17 O 0.46161 -0.00643 -0.65125 18 O -0.00017 -0.00660 0.01329 19 O 0.00041 -0.20658 0.38610 20 O -0.08780 0.04423 -0.03539 21 O 0.08781 0.04424 -0.03551 22 O 0.00164 0.02127 0.02447 23 O -0.00049 -0.00188 0.01578 24 O -0.00865 -0.05048 -0.02272 25 O 0.00826 -0.05066 -0.02251 26 O 0.00420 0.08057 -0.05114 27 O 0.01816 -0.02287 -0.03467 28 O -0.00911 -0.03334 -0.02692 29 O 0.00006 0.00088 -0.31031 30 O -0.00004 0.00066 0.63639 31 O -0.46058 0.00613 -0.65102 32 O 0.46059 0.00613 -0.65101 33 O 0.00006 -0.00558 0.00365 34 O 0.00015 0.01512 0.32336 35 O -0.08143 -0.04506 -0.04256 36 O 0.08149 -0.04503 -0.04249 37 O -0.00505 0.06771 0.03430 38 O 0.00066 -0.00566 0.00324 39 O -0.00426 0.03607 -0.03159 40 O 0.00439 0.03606 -0.03128 41 O -0.02608 0.01753 -0.01531 42 O 0.02981 0.00721 -0.00649 43 O -0.00002 0.01359 1.44022 44 O 0.00005 -0.01352 1.44101 45 O -0.00003 -0.00148 1.39894 46 Ru 0.00004 0.00652 1.64152 47 Ru -0.00009 -0.00008 -2.38041 48 Ru -0.00009 0.05675 0.40407 49 Ru -0.00032 0.00092 -0.38944 50 Ru 0.00055 -0.10946 -0.03362 51 Ru 0.00041 0.00524 0.06894 52 Ru -0.00098 0.02836 0.03657 53 Ru -0.00038 -0.09111 -0.17148 54 Ru 0.00003 -0.00584 1.64155 55 Ru -0.00006 0.06761 -2.40440 56 Ru -0.00046 -0.06090 0.36567 57 Ru -0.00038 0.04126 -0.35109 58 Ru 0.00009 0.09638 -0.07044 59 Ru -0.00117 -0.01353 0.02773 60 Ru -0.00013 0.00152 0.01016 61 Ru 0.00002 0.00034 1.62419 62 Ru 0.00009 -0.06970 -2.40568 63 Ru 0.00010 0.00396 0.18846 64 Ru -0.00038 -0.04599 -0.35295 65 Ru 0.00049 0.00310 -0.06046 66 Ru 0.00128 0.01695 0.04496 67 O 0.00174 0.00170 0.03620 68 O -0.00152 -0.00964 0.04175 69 O -0.01287 0.00740 0.00825 70 Ru -0.00004 0.01772 0.00590 71 Ti 0.00009 -0.01626 0.04547 72 Ti 0.00001 -0.01812 0.00931 73 O 0.00244 0.04424 0.10272 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197644 -0.001819 20.167163 ( 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 -0.001184 -0.013769 23.351188 ( 0.0000, 0.0000, 0.0000) 9 O 3.198164 -0.045138 22.760456 ( 0.0000, 0.0000, 0.0000) 10 O 1.266986 1.556573 21.438751 ( 0.0000, 0.0000, 0.0000) 11 O 5.128343 1.556770 21.438571 ( 0.0000, 0.0000, 0.0000) 12 O -0.001298 0.009445 25.756697 ( 0.0000, 0.0000, 0.0000) 13 O 4.420776 1.555110 24.611271 ( 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 3.197551 3.110609 20.167570 ( 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 -0.000906 3.125306 23.354771 ( 0.0000, 0.0000, 0.0000) 23 O 3.197600 3.153507 22.759376 ( 0.0000, 0.0000, 0.0000) 24 O 1.229624 4.672033 21.409332 ( 0.0000, 0.0000, 0.0000) 25 O 5.165631 4.672018 21.409206 ( 0.0000, 0.0000, 0.0000) 26 O -0.000947 3.086256 25.774214 ( 0.0000, 0.0000, 0.0000) 27 O 4.436342 4.678728 24.746679 ( 0.0000, 0.0000, 0.0000) 28 O 1.955739 4.678509 24.742582 ( 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 3.197648 6.221203 20.191465 ( 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 -0.000801 6.211848 23.377427 ( 0.0000, 0.0000, 0.0000) 38 O 3.197685 6.213875 22.740798 ( 0.0000, 0.0000, 0.0000) 39 O 1.229143 7.767683 21.410678 ( 0.0000, 0.0000, 0.0000) 40 O 5.166097 7.767574 21.410464 ( 0.0000, 0.0000, 0.0000) 41 O 4.436557 7.744914 24.747683 ( 0.0000, 0.0000, 0.0000) 42 O 1.955927 7.747779 24.743212 ( 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 -0.000100 0.003099 21.417975 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197755 1.550005 21.441610 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195898 0.003632 24.861907 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001522 1.554384 24.675055 ( 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 3.108282 21.419734 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195787 3.098769 24.874716 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001555 4.637346 24.647794 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000017 6.217758 21.409584 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001595 7.786248 24.636376 ( 0.0000, 0.0000, 0.0000) 67 O 3.191430 3.029211 26.574244 ( 0.0000, 0.0000, 0.0000) 68 O 3.197225 0.077975 26.562281 ( 0.0000, 0.0000, 0.0000) 69 O 1.971371 1.553428 24.609215 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195529 6.213381 24.968626 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197699 7.732823 21.531056 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197687 4.675461 21.536714 ( 0.0000, 0.0000, 0.0000) 73 O 3.188934 6.189263 26.672220 ( 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 04:48:06 -3.42 +inf -532.961443 3 1 iter: 2 04:49:02 -1.59 -2.18 -599.815527 34 1 iter: 3 04:49:58 -1.91 -1.28 -533.706312 4 1 iter: 4 04:50:53 -2.55 -2.14 -532.757936 3 1 iter: 5 04:51:49 -3.02 -2.50 -532.669970 3 1 iter: 6 04:52:45 -3.31 -2.55 -532.531005 3 1 iter: 7 04:53:41 -3.42 -2.98 -532.472351 3 1 iter: 8 04:54:36 -4.15 -3.02 -532.485428 3 1 iter: 9 04:55:32 -4.45 -3.74 -532.483640 2 1 iter: 10 04:56:27 -4.71 -3.87 -532.486876 2 1 iter: 11 04:57:23 -4.94 -3.59 -532.482812 2 1 iter: 12 04:58:18 -5.23 -4.00 -532.484675 2 1 iter: 13 04:59:14 -5.48 -3.72 -532.485038 2 1 iter: 14 05:00:10 -5.70 -3.75 -532.483652 2 1 iter: 15 05:01:05 -5.84 -3.86 -532.481425 2 1 iter: 16 05:02:01 -6.19 -4.50 -532.481818 2 1 iter: 17 05:02:57 -6.38 -4.37 -532.481219 2 1 iter: 18 05:03:54 -6.59 -4.71 -532.481065 2 1 iter: 19 05:04:50 -6.90 -4.78 -532.481373 2 1 iter: 20 05:05:45 -7.13 -4.69 -532.481428 2 1 iter: 21 05:06:41 -7.24 -4.70 -532.481064 2 1 iter: 22 05:07:36 -7.46 -4.84 -532.481163 2 1 Converged after 22 iterations. Dipole moment: (-56.677543, -49.610596, -0.268634) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.569695 Potential: -582.182551 External: +0.000000 XC: -391.104072 Entropy (-ST): -1.816447 Local: +24.143987 -------------------------- Free energy: -533.389386 Extrapolated: -532.481163 Dipole-layer corrected work functions: 5.686655, 6.501667 eV Fermi level: -6.09416 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17128 0.45585 0 337 -6.10895 0.35793 0 338 -6.06933 0.29217 0 339 -6.02711 0.22559 1 336 -6.13613 0.40228 1 337 -6.10606 0.35313 1 338 -6.06701 0.28836 1 339 -6.05748 0.27287 Gap: 0.037 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00194 -0.34057 1 O 0.00002 0.03709 0.50477 2 O -0.45824 -0.00016 -0.66403 3 O 0.45823 -0.00014 -0.66400 4 O 0.00007 0.00079 0.01697 5 O 0.00008 0.21658 0.35685 6 O -0.08334 0.00262 -0.05793 7 O 0.08329 0.00253 -0.05808 8 O 0.00027 -0.03417 0.01692 9 O 0.00081 -0.00539 0.00260 10 O 0.05009 0.00105 -0.03289 11 O -0.04959 0.00079 -0.03348 12 O 0.00096 -0.00774 -0.02516 13 O 0.00392 -0.00206 0.00859 14 O 0.00003 0.00447 -0.33977 15 O 0.00016 -0.03079 0.49870 16 O -0.46186 -0.00643 -0.65231 17 O 0.46188 -0.00644 -0.65230 18 O -0.00019 0.00526 0.01693 19 O 0.00038 -0.20560 0.37722 20 O -0.08777 0.04379 -0.03513 21 O 0.08777 0.04382 -0.03526 22 O 0.00141 0.01702 0.00127 23 O -0.00050 0.00359 0.01887 24 O -0.00092 -0.03008 -0.02230 25 O 0.00068 -0.03020 -0.02221 26 O 0.00297 0.04230 -0.09088 27 O 0.01615 -0.00681 -0.01842 28 O -0.00754 -0.01296 -0.01260 29 O 0.00006 0.00146 -0.31079 30 O -0.00004 0.00074 0.63609 31 O -0.46084 0.00615 -0.65207 32 O 0.46086 0.00615 -0.65206 33 O 0.00004 -0.00580 0.00692 34 O 0.00021 0.01398 0.32352 35 O -0.08154 -0.04488 -0.04245 36 O 0.08160 -0.04485 -0.04237 37 O -0.00480 0.03084 0.04282 38 O 0.00052 -0.00246 0.01042 39 O 0.00298 0.01742 -0.03036 40 O -0.00277 0.01739 -0.03011 41 O -0.01124 0.01528 -0.00189 42 O 0.01566 0.00794 0.00508 43 O -0.00002 0.01374 1.43605 44 O 0.00004 -0.01359 1.43684 45 O -0.00003 -0.00153 1.39419 46 Ru 0.00004 0.00661 1.64082 47 Ru -0.00009 -0.00016 -2.38655 48 Ru -0.00009 0.05819 0.40764 49 Ru -0.00032 0.00183 -0.39305 50 Ru 0.00050 -0.05370 -0.01860 51 Ru 0.00030 0.00027 0.04352 52 Ru -0.00023 0.02757 0.03448 53 Ru -0.00030 -0.02983 -0.10619 54 Ru 0.00004 -0.00604 1.64074 55 Ru -0.00006 0.06755 -2.40991 56 Ru -0.00047 -0.06178 0.36514 57 Ru -0.00039 0.04005 -0.35700 58 Ru 0.00014 0.04266 -0.04425 59 Ru 0.00014 -0.00502 0.02712 60 Ru 0.00070 -0.01201 -0.00751 61 Ru 0.00002 0.00042 1.62337 62 Ru 0.00009 -0.06959 -2.41139 63 Ru 0.00011 0.00366 0.18824 64 Ru -0.00040 -0.04543 -0.35886 65 Ru 0.00006 0.00177 -0.03179 66 Ru 0.00130 0.01776 0.03346 67 O 0.00295 0.00340 0.03565 68 O -0.00192 -0.01148 0.04333 69 O -0.00623 -0.00138 0.00675 70 Ru 0.00125 -0.00407 0.02804 71 Ti 0.00026 -0.01404 0.04718 72 Ti 0.00010 -0.02021 0.00582 73 O 0.00345 0.04122 0.06981 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197657 -0.001584 20.168586 ( 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 -0.001041 -0.013666 23.347085 ( 0.0000, 0.0000, 0.0000) 9 O 3.198247 -0.047178 22.761905 ( 0.0000, 0.0000, 0.0000) 10 O 1.270554 1.557080 21.436469 ( 0.0000, 0.0000, 0.0000) 11 O 5.124803 1.557269 21.436284 ( 0.0000, 0.0000, 0.0000) 12 O -0.001149 0.011128 25.756070 ( 0.0000, 0.0000, 0.0000) 13 O 4.420302 1.554500 24.611896 ( 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 3.197539 3.110738 20.168927 ( 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 -0.000830 3.125504 23.350819 ( 0.0000, 0.0000, 0.0000) 23 O 3.197541 3.155453 22.763087 ( 0.0000, 0.0000, 0.0000) 24 O 1.229336 4.670898 21.408676 ( 0.0000, 0.0000, 0.0000) 25 O 5.165893 4.670879 21.408559 ( 0.0000, 0.0000, 0.0000) 26 O -0.000776 3.085323 25.760237 ( 0.0000, 0.0000, 0.0000) 27 O 4.435688 4.679090 24.749643 ( 0.0000, 0.0000, 0.0000) 28 O 1.956889 4.678735 24.745710 ( 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 3.197650 6.220610 20.191434 ( 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 -0.001046 6.212439 23.371033 ( 0.0000, 0.0000, 0.0000) 38 O 3.197720 6.213378 22.743016 ( 0.0000, 0.0000, 0.0000) 39 O 1.228691 7.766901 21.409527 ( 0.0000, 0.0000, 0.0000) 40 O 5.166566 7.766784 21.409345 ( 0.0000, 0.0000, 0.0000) 41 O 4.435577 7.747246 24.750425 ( 0.0000, 0.0000, 0.0000) 42 O 1.957227 7.749759 24.746151 ( 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 0.000670 21.412623 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197773 1.549874 21.446345 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195750 0.005594 24.865870 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001584 1.550106 24.662026 ( 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 3.110141 21.415485 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195773 3.099062 24.877658 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001505 4.641375 24.644343 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000001 6.217682 21.404390 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001610 7.786733 24.639445 ( 0.0000, 0.0000, 0.0000) 67 O 3.191426 3.030118 26.577358 ( 0.0000, 0.0000, 0.0000) 68 O 3.197041 0.076531 26.566395 ( 0.0000, 0.0000, 0.0000) 69 O 1.971588 1.552909 24.609689 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195598 6.215130 24.971487 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197707 7.731329 21.533441 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197684 4.673288 21.535559 ( 0.0000, 0.0000, 0.0000) 73 O 3.189380 6.192867 26.676378 ( 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 05:09:45 -2.48 +inf -532.544202 2 1 iter: 2 05:10:43 -2.69 -2.82 -536.869241 3 1 iter: 3 05:11:38 -3.07 -1.73 -532.501676 3 1 iter: 4 05:12:34 -3.54 -2.86 -532.493398 3 1 iter: 5 05:13:29 -4.26 -3.23 -532.488059 3 1 iter: 6 05:14:25 -4.76 -3.37 -532.482595 3 1 iter: 7 05:15:21 -5.11 -3.54 -532.482445 2 1 iter: 8 05:16:18 -5.01 -3.46 -532.501619 2 1 iter: 9 05:17:14 -5.49 -3.21 -532.486737 2 1 iter: 10 05:18:09 -5.70 -3.74 -532.484979 2 1 iter: 11 05:19:05 -5.70 -3.85 -532.486311 2 1 iter: 12 05:20:03 -5.59 -3.86 -532.485340 2 1 iter: 13 05:20:58 -5.84 -3.92 -532.484330 2 1 iter: 14 05:21:54 -6.13 -3.98 -532.487007 2 1 iter: 15 05:22:50 -6.83 -4.02 -532.485331 2 1 iter: 16 05:23:45 -7.03 -4.39 -532.485816 2 1 iter: 17 05:24:41 -7.18 -4.31 -532.486128 2 1 iter: 18 05:25:37 -7.37 -4.29 -532.485932 2 1 iter: 19 05:26:32 -7.49 -4.29 -532.485393 2 1 Converged after 19 iterations. Dipole moment: (-56.695821, -49.506109, -0.269891) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.322110 Potential: -581.984478 External: +0.000000 XC: -391.056081 Entropy (-ST): -1.813168 Local: +24.139640 -------------------------- Free energy: -533.391977 Extrapolated: -532.485393 Dipole-layer corrected work functions: 5.686635, 6.505462 eV Fermi level: -6.09605 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17336 0.45613 0 337 -6.11137 0.35882 0 338 -6.07213 0.29366 0 339 -6.02837 0.22465 1 336 -6.13735 0.40120 1 337 -6.10813 0.35345 1 338 -6.06883 0.28825 1 339 -6.05944 0.27300 Gap: 0.036 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00159 -0.33868 1 O 0.00002 0.03705 0.50821 2 O -0.45862 -0.00023 -0.66351 3 O 0.45860 -0.00023 -0.66348 4 O -0.00001 -0.00777 0.01416 5 O 0.00006 0.21298 0.31029 6 O -0.08419 0.00359 -0.05912 7 O 0.08415 0.00347 -0.05927 8 O -0.00191 -0.11425 0.00377 9 O -0.00013 0.00455 -0.00135 10 O -0.05865 -0.00921 0.00261 11 O 0.05925 -0.00956 0.00252 12 O 0.00094 -0.01619 -0.02882 13 O -0.00597 0.00424 0.00161 14 O 0.00003 0.00330 -0.33741 15 O 0.00016 -0.03021 0.50088 16 O -0.46188 -0.00621 -0.65197 17 O 0.46190 -0.00621 -0.65197 18 O -0.00027 0.00750 0.01243 19 O 0.00028 -0.20329 0.33387 20 O -0.08791 0.04238 -0.03471 21 O 0.08788 0.04245 -0.03482 22 O -0.00041 0.04260 -0.00311 23 O 0.00004 -0.01494 -0.00980 24 O 0.01390 0.00211 -0.02671 25 O -0.01365 0.00179 -0.02704 26 O 0.00191 0.04029 -0.03805 27 O 0.03409 0.01486 -0.03629 28 O -0.03443 0.01343 -0.02910 29 O 0.00006 0.00087 -0.31099 30 O -0.00003 0.00089 0.63538 31 O -0.46056 0.00596 -0.65176 32 O 0.46058 0.00597 -0.65174 33 O -0.00002 -0.00409 0.01906 34 O 0.00043 0.00656 0.27851 35 O -0.08114 -0.04413 -0.04152 36 O 0.08120 -0.04410 -0.04141 37 O -0.00555 0.03378 0.12340 38 O -0.00005 -0.01053 -0.00099 39 O 0.02738 0.01533 -0.02816 40 O -0.02671 0.01593 -0.02864 41 O 0.01763 -0.01025 -0.02840 42 O -0.02066 -0.01418 -0.01477 43 O -0.00002 0.01431 1.43753 44 O 0.00005 -0.01375 1.43873 45 O -0.00004 -0.00206 1.39537 46 Ru 0.00004 0.00640 1.63896 47 Ru -0.00008 -0.00063 -2.38901 48 Ru -0.00008 0.06299 0.43370 49 Ru -0.00031 0.00341 -0.40838 50 Ru 0.00013 0.05766 0.02698 51 Ru 0.00003 -0.00456 -0.00613 52 Ru 0.00319 0.01874 0.04247 53 Ru -0.00142 0.04937 0.00805 54 Ru 0.00004 -0.00606 1.63895 55 Ru -0.00007 0.06804 -2.41002 56 Ru -0.00049 -0.06688 0.37254 57 Ru -0.00044 0.03748 -0.37749 58 Ru 0.00029 -0.07208 -0.01137 59 Ru 0.00264 -0.00338 0.03207 60 Ru 0.00398 -0.03174 -0.04069 61 Ru 0.00003 0.00065 1.62143 62 Ru 0.00008 -0.06987 -2.41225 63 Ru 0.00011 0.00296 0.19175 64 Ru -0.00047 -0.04170 -0.38310 65 Ru -0.00095 -0.00380 0.02989 66 Ru 0.00417 -0.00167 -0.03712 67 O 0.00919 -0.00087 0.02195 68 O -0.00239 -0.00509 0.03552 69 O 0.00600 0.00497 -0.00135 70 Ru 0.00531 -0.02887 0.07372 71 Ti 0.00052 -0.01609 0.05631 72 Ti 0.00033 -0.01323 0.01029 73 O 0.00653 0.03900 0.00292 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197656 -0.001686 20.168694 ( 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 -0.001085 -0.015403 23.348028 ( 0.0000, 0.0000, 0.0000) 9 O 3.198241 -0.046825 22.761686 ( 0.0000, 0.0000, 0.0000) 10 O 1.270003 1.556899 21.436472 ( 0.0000, 0.0000, 0.0000) 11 O 5.125362 1.557083 21.436278 ( 0.0000, 0.0000, 0.0000) 12 O -0.001152 0.010583 25.755605 ( 0.0000, 0.0000, 0.0000) 13 O 4.420378 1.554659 24.611914 ( 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 3.197536 3.110824 20.169022 ( 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 -0.000830 3.126156 23.351495 ( 0.0000, 0.0000, 0.0000) 23 O 3.197545 3.154976 22.762576 ( 0.0000, 0.0000, 0.0000) 24 O 1.229501 4.670703 21.408222 ( 0.0000, 0.0000, 0.0000) 25 O 5.165732 4.670679 21.408101 ( 0.0000, 0.0000, 0.0000) 26 O -0.000744 3.086502 25.761228 ( 0.0000, 0.0000, 0.0000) 27 O 4.436332 4.679062 24.748453 ( 0.0000, 0.0000, 0.0000) 28 O 1.956244 4.678640 24.744649 ( 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 3.197650 6.220593 20.191719 ( 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 -0.001129 6.213191 23.373967 ( 0.0000, 0.0000, 0.0000) 38 O 3.197720 6.213297 22.742733 ( 0.0000, 0.0000, 0.0000) 39 O 1.229077 7.767469 21.409039 ( 0.0000, 0.0000, 0.0000) 40 O 5.166188 7.767361 21.408850 ( 0.0000, 0.0000, 0.0000) 41 O 4.435777 7.746902 24.749600 ( 0.0000, 0.0000, 0.0000) 42 O 1.956999 7.749338 24.745529 ( 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 -0.000059 0.000921 21.413561 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197774 1.549857 21.446066 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195805 0.005797 24.866111 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001594 1.550827 24.662855 ( 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 3.109677 21.415475 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195805 3.098891 24.877860 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001459 4.640285 24.644405 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000011 6.217683 21.405157 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001546 7.786852 24.638935 ( 0.0000, 0.0000, 0.0000) 67 O 3.191565 3.029997 26.577508 ( 0.0000, 0.0000, 0.0000) 68 O 3.197023 0.076583 26.566622 ( 0.0000, 0.0000, 0.0000) 69 O 1.971529 1.553072 24.609678 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195659 6.214546 24.972071 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197714 7.731208 21.534239 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197689 4.673280 21.535943 ( 0.0000, 0.0000, 0.0000) 73 O 3.189420 6.193206 26.676668 ( 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 05:28:39 -4.04 +inf -532.494881 3 1 iter: 2 05:29:35 -3.69 -3.15 -533.099765 3 1 iter: 3 05:30:31 -3.90 -2.13 -532.506905 2 1 iter: 4 05:31:27 -4.21 -3.02 -532.482312 3 1 iter: 5 05:32:22 -4.96 -3.69 -532.486350 2 1 iter: 6 05:33:18 -5.54 -4.12 -532.485872 2 1 iter: 7 05:34:14 -5.94 -4.24 -532.486345 2 1 iter: 8 05:35:10 -6.27 -4.21 -532.484271 2 1 iter: 9 05:36:05 -6.33 -4.01 -532.485578 2 1 iter: 10 05:37:01 -6.80 -4.41 -532.485501 2 1 iter: 11 05:37:57 -6.99 -4.40 -532.485291 2 1 iter: 12 05:38:53 -7.07 -4.62 -532.485094 2 1 iter: 13 05:39:48 -7.18 -4.48 -532.485905 2 1 iter: 14 05:40:44 -7.60 -4.68 -532.485524 2 1 Converged after 14 iterations. Dipole moment: (-56.692912, -49.365977, -0.269469) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.477292 Potential: -582.124497 External: +0.000000 XC: -391.074076 Entropy (-ST): -1.814756 Local: +24.143136 -------------------------- Free energy: -533.392902 Extrapolated: -532.485524 Dipole-layer corrected work functions: 5.686489, 6.504034 eV Fermi level: -6.09526 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17256 0.45612 0 337 -6.11007 0.35797 0 338 -6.07205 0.29483 0 339 -6.02761 0.22469 1 336 -6.13671 0.40144 1 337 -6.10750 0.35371 1 338 -6.06789 0.28800 1 339 -6.05855 0.27282 Gap: 0.035 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.00219 -0.33894 1 O 0.00002 0.03709 0.50892 2 O -0.45832 -0.00018 -0.66274 3 O 0.45831 -0.00018 -0.66271 4 O 0.00003 -0.00029 0.00969 5 O 0.00009 0.21480 0.33008 6 O -0.08473 0.00357 -0.05750 7 O 0.08468 0.00345 -0.05766 8 O -0.00160 -0.05661 0.00117 9 O -0.00006 0.00379 -0.00184 10 O -0.02346 -0.00555 0.00183 11 O 0.02393 -0.00570 0.00176 12 O 0.00111 -0.01263 -0.02639 13 O -0.00231 -0.00254 0.00290 14 O 0.00004 0.00355 -0.33752 15 O 0.00016 -0.03020 0.50204 16 O -0.46177 -0.00633 -0.65117 17 O 0.46180 -0.00633 -0.65117 18 O -0.00025 0.01153 0.01322 19 O 0.00029 -0.20605 0.34437 20 O -0.08871 0.04237 -0.03484 21 O 0.08869 0.04243 -0.03495 22 O -0.00017 0.01890 -0.02289 23 O -0.00002 -0.00981 0.00083 24 O -0.00004 -0.00610 -0.01675 25 O 0.00014 -0.00655 -0.01716 26 O 0.00117 0.02791 -0.04324 27 O 0.00515 0.00540 -0.01762 28 O -0.00281 0.00457 -0.01248 29 O 0.00005 0.00106 -0.31035 30 O -0.00003 0.00093 0.63664 31 O -0.46050 0.00605 -0.65091 32 O 0.46053 0.00605 -0.65089 33 O 0.00001 -0.00452 0.00783 34 O 0.00044 0.00845 0.29659 35 O -0.08224 -0.04436 -0.04134 36 O 0.08230 -0.04433 -0.04123 37 O -0.00505 0.01389 0.06444 38 O -0.00010 -0.00340 0.00890 39 O 0.00970 0.00988 -0.02290 40 O -0.00924 0.01037 -0.02343 41 O 0.00009 -0.00023 -0.00928 42 O 0.00098 -0.00532 0.00206 43 O -0.00002 0.01440 1.43777 44 O 0.00005 -0.01376 1.43876 45 O -0.00004 -0.00212 1.39579 46 Ru 0.00004 0.00636 1.63967 47 Ru -0.00008 -0.00051 -2.38728 48 Ru -0.00008 0.06184 0.43670 49 Ru -0.00032 0.00254 -0.40357 50 Ru 0.00031 0.02216 -0.00067 51 Ru 0.00001 -0.00901 -0.01366 52 Ru 0.00193 -0.00152 0.03148 53 Ru -0.00016 0.03612 -0.00106 54 Ru 0.00003 -0.00602 1.63974 55 Ru -0.00007 0.06787 -2.40842 56 Ru -0.00050 -0.06501 0.37258 57 Ru -0.00044 0.03861 -0.37192 58 Ru 0.00033 -0.02934 -0.01189 59 Ru 0.00107 0.01029 0.01777 60 Ru 0.00178 -0.02353 -0.01735 61 Ru 0.00003 0.00063 1.62218 62 Ru 0.00008 -0.06987 -2.41069 63 Ru 0.00011 0.00308 0.19957 64 Ru -0.00046 -0.04239 -0.37472 65 Ru -0.00084 0.00353 0.03120 66 Ru 0.00157 0.00619 0.00613 67 O 0.00942 0.00536 0.02850 68 O -0.00260 -0.01112 0.04179 69 O 0.00195 -0.00156 0.00022 70 Ru 0.00350 -0.01094 0.03875 71 Ti 0.00038 -0.01532 0.05740 72 Ti 0.00021 -0.01756 0.00310 73 O 0.00809 0.04108 0.02512 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197658 -0.001724 20.169522 ( 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 -0.001145 -0.019275 23.348335 ( 0.0000, 0.0000, 0.0000) 9 O 3.198257 -0.046790 22.761772 ( 0.0000, 0.0000, 0.0000) 10 O 1.270128 1.556657 21.435692 ( 0.0000, 0.0000, 0.0000) 11 O 5.125270 1.556825 21.435477 ( 0.0000, 0.0000, 0.0000) 12 O -0.001081 0.009992 25.754137 ( 0.0000, 0.0000, 0.0000) 13 O 4.420353 1.554659 24.612241 ( 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 3.197521 3.111250 20.169915 ( 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 -0.000806 3.127599 23.350711 ( 0.0000, 0.0000, 0.0000) 23 O 3.197533 3.154596 22.763032 ( 0.0000, 0.0000, 0.0000) 24 O 1.229555 4.669723 21.406925 ( 0.0000, 0.0000, 0.0000) 25 O 5.165677 4.669679 21.406792 ( 0.0000, 0.0000, 0.0000) 26 O -0.000607 3.088821 25.757629 ( 0.0000, 0.0000, 0.0000) 27 O 4.437022 4.679070 24.746982 ( 0.0000, 0.0000, 0.0000) 28 O 1.955776 4.678465 24.743554 ( 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 3.197651 6.220265 20.192278 ( 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 -0.001460 6.215005 23.377618 ( 0.0000, 0.0000, 0.0000) 38 O 3.197729 6.212952 22.743220 ( 0.0000, 0.0000, 0.0000) 39 O 1.229643 7.768441 21.407351 ( 0.0000, 0.0000, 0.0000) 40 O 5.165647 7.768353 21.407148 ( 0.0000, 0.0000, 0.0000) 41 O 4.435538 7.747193 24.748909 ( 0.0000, 0.0000, 0.0000) 42 O 1.957351 7.749253 24.745483 ( 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 -0.000036 0.000687 21.413128 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197782 1.549573 21.446908 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195881 0.006633 24.868460 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001627 1.551190 24.659566 ( 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 0.000005 3.109245 21.413665 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195866 3.098975 24.879483 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001339 4.639377 24.643385 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000042 6.217801 21.405371 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001426 7.787312 24.639797 ( 0.0000, 0.0000, 0.0000) 67 O 3.192005 3.030243 26.579457 ( 0.0000, 0.0000, 0.0000) 68 O 3.196874 0.075916 26.569320 ( 0.0000, 0.0000, 0.0000) 69 O 1.971489 1.553135 24.609852 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195848 6.214084 24.974620 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197736 7.730166 21.537663 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197700 4.672152 21.536259 ( 0.0000, 0.0000, 0.0000) 73 O 3.189819 6.195913 26.679346 ( 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 05:42:51 -3.31 +inf -532.477385 3 1 iter: 2 05:43:50 -3.61 -3.17 -532.946093 3 1 iter: 3 05:44:45 -3.78 -2.32 -532.508351 3 1 iter: 4 05:45:41 -4.53 -2.73 -532.492228 3 1 iter: 5 05:46:37 -5.29 -3.30 -532.494227 3 1 iter: 6 05:47:32 -5.67 -3.52 -532.488848 2 1 iter: 7 05:48:28 -5.85 -3.67 -532.484739 2 1 iter: 8 05:49:24 -6.10 -3.90 -532.487143 2 1 iter: 9 05:50:21 -6.04 -3.94 -532.485918 2 1 iter: 10 05:51:17 -6.12 -4.13 -532.486134 2 1 iter: 11 05:52:13 -6.16 -4.15 -532.485419 2 1 iter: 12 05:53:09 -6.39 -3.99 -532.486530 2 1 iter: 13 05:54:05 -6.52 -4.37 -532.484648 2 1 iter: 14 05:55:00 -6.99 -4.09 -532.485973 2 1 iter: 15 05:55:56 -7.23 -4.62 -532.485679 2 1 iter: 16 05:56:54 -7.55 -4.54 -532.485902 2 1 Converged after 16 iterations. Dipole moment: (-56.690913, -48.992061, -0.268708) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.501123 Potential: -582.148078 External: +0.000000 XC: -391.072595 Entropy (-ST): -1.816629 Local: +24.141962 -------------------------- Free energy: -533.394217 Extrapolated: -532.485902 Dipole-layer corrected work functions: 5.686520, 6.501756 eV Fermi level: -6.09414 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17123 0.45581 0 337 -6.10843 0.35712 0 338 -6.07245 0.29732 0 339 -6.02639 0.22455 1 336 -6.13564 0.40153 1 337 -6.10674 0.35432 1 338 -6.06637 0.28734 1 339 -6.05713 0.27234 Gap: 0.034 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00007 -0.00316 -0.33967 1 O 0.00002 0.03748 0.50922 2 O -0.45825 -0.00018 -0.66294 3 O 0.45822 -0.00016 -0.66291 4 O 0.00002 0.00436 -0.00604 5 O 0.00020 0.21875 0.32206 6 O -0.08508 0.00464 -0.05661 7 O 0.08504 0.00450 -0.05679 8 O -0.00171 -0.03123 -0.02583 9 O -0.00054 0.00595 0.00634 10 O -0.02770 -0.00540 0.01898 11 O 0.02803 -0.00519 0.01911 12 O 0.00144 0.01850 -0.00968 13 O -0.00862 -0.00136 0.00619 14 O 0.00005 0.00398 -0.33877 15 O 0.00016 -0.02977 0.50172 16 O -0.46191 -0.00639 -0.65133 17 O 0.46195 -0.00640 -0.65132 18 O -0.00025 0.00642 0.00149 19 O 0.00029 -0.21092 0.32689 20 O -0.08922 0.04162 -0.03597 21 O 0.08919 0.04171 -0.03608 22 O -0.00099 0.00318 -0.05445 23 O 0.00027 -0.01146 0.00910 24 O -0.00881 0.01104 0.00280 25 O 0.00876 0.01021 0.00190 26 O 0.00044 -0.01437 -0.00363 27 O -0.02928 0.00659 0.00713 28 O 0.03031 0.01071 0.00854 29 O 0.00004 0.00113 -0.31068 30 O -0.00003 0.00108 0.63624 31 O -0.46056 0.00607 -0.65101 32 O 0.46061 0.00608 -0.65099 33 O 0.00005 -0.00387 -0.00447 34 O 0.00058 0.00782 0.29702 35 O -0.08258 -0.04428 -0.04210 36 O 0.08265 -0.04426 -0.04198 37 O 0.00047 -0.00027 -0.01442 38 O -0.00055 -0.00808 0.01880 39 O -0.00207 -0.00520 -0.00178 40 O 0.00218 -0.00436 -0.00293 41 O -0.00485 0.00153 0.01146 42 O 0.00648 -0.00235 0.01781 43 O -0.00001 0.01466 1.43680 44 O 0.00004 -0.01368 1.43768 45 O -0.00004 -0.00248 1.39482 46 Ru 0.00003 0.00588 1.63921 47 Ru -0.00007 -0.00062 -2.38842 48 Ru -0.00011 0.06018 0.45659 49 Ru -0.00034 0.00041 -0.40770 50 Ru 0.00017 0.01824 -0.00052 51 Ru -0.00008 -0.01138 -0.02877 52 Ru 0.00053 -0.01640 0.02396 53 Ru 0.00008 0.01353 0.03131 54 Ru 0.00003 -0.00565 1.63945 55 Ru -0.00007 0.06784 -2.40964 56 Ru -0.00050 -0.06471 0.37878 57 Ru -0.00045 0.04304 -0.37347 58 Ru 0.00021 -0.02347 0.00607 59 Ru 0.00046 0.00426 0.00895 60 Ru 0.00146 0.03489 -0.01724 61 Ru 0.00003 0.00077 1.62186 62 Ru 0.00006 -0.07016 -2.41258 63 Ru 0.00011 0.00358 0.21573 64 Ru -0.00049 -0.04404 -0.37484 65 Ru -0.00056 0.00513 0.04377 66 Ru 0.00074 -0.01827 0.01358 67 O 0.01138 0.01406 0.01196 68 O -0.00280 -0.01425 0.02981 69 O 0.01025 0.00021 0.00419 70 Ru 0.00197 0.00423 0.01083 71 Ti -0.00003 -0.02251 0.05204 72 Ti -0.00005 -0.00855 -0.00578 73 O 0.01312 0.04066 0.01259 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197661 -0.001662 20.169905 ( 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 -0.001187 -0.021662 23.347397 ( 0.0000, 0.0000, 0.0000) 9 O 3.198261 -0.046914 22.762098 ( 0.0000, 0.0000, 0.0000) 10 O 1.269790 1.556494 21.435557 ( 0.0000, 0.0000, 0.0000) 11 O 5.125632 1.556660 21.435338 ( 0.0000, 0.0000, 0.0000) 12 O -0.001009 0.010299 25.753312 ( 0.0000, 0.0000, 0.0000) 13 O 4.420088 1.554603 24.612526 ( 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 3.197509 3.111513 20.170433 ( 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 -0.000813 3.128368 23.348986 ( 0.0000, 0.0000, 0.0000) 23 O 3.197528 3.154434 22.763742 ( 0.0000, 0.0000, 0.0000) 24 O 1.229444 4.669506 21.406375 ( 0.0000, 0.0000, 0.0000) 25 O 5.165785 4.669439 21.406220 ( 0.0000, 0.0000, 0.0000) 26 O -0.000526 3.089408 25.754470 ( 0.0000, 0.0000, 0.0000) 27 O 4.436854 4.679350 24.746925 ( 0.0000, 0.0000, 0.0000) 28 O 1.956080 4.678740 24.743695 ( 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 3.197652 6.220000 20.192455 ( 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 -0.001607 6.215857 23.378282 ( 0.0000, 0.0000, 0.0000) 38 O 3.197725 6.212557 22.743976 ( 0.0000, 0.0000, 0.0000) 39 O 1.229863 7.768627 21.406540 ( 0.0000, 0.0000, 0.0000) 40 O 5.165444 7.768564 21.406312 ( 0.0000, 0.0000, 0.0000) 41 O 4.435389 7.747523 24.749125 ( 0.0000, 0.0000, 0.0000) 42 O 1.957573 7.749334 24.746115 ( 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 -0.000021 0.000873 21.412412 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197785 1.549247 21.447236 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195911 0.006921 24.870349 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001653 1.551103 24.657462 ( 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 3.108603 21.412598 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195903 3.099078 24.880675 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001248 4.640170 24.641971 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000064 6.217891 21.405662 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001354 7.787177 24.640295 ( 0.0000, 0.0000, 0.0000) 67 O 3.192393 3.030685 26.580780 ( 0.0000, 0.0000, 0.0000) 68 O 3.196742 0.075250 26.571397 ( 0.0000, 0.0000, 0.0000) 69 O 1.971736 1.553144 24.610018 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.195978 6.214167 24.976209 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197745 7.729151 21.540223 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197704 4.671314 21.536142 ( 0.0000, 0.0000, 0.0000) 73 O 3.190274 6.198142 26.681003 ( 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 05:59:01 -3.63 +inf -532.514606 2 1 iter: 2 05:59:57 -3.21 -3.01 -534.666803 3 1 iter: 3 06:00:53 -3.47 -1.87 -532.498914 3 1 iter: 4 06:01:49 -3.96 -2.89 -532.483264 3 1 iter: 5 06:02:44 -4.57 -3.61 -532.485936 3 1 iter: 6 06:03:40 -5.04 -3.86 -532.486374 2 1 iter: 7 06:04:35 -5.46 -4.13 -532.487141 2 1 iter: 8 06:05:31 -5.91 -4.22 -532.486664 2 1 iter: 9 06:06:27 -6.14 -4.32 -532.487033 2 1 iter: 10 06:07:23 -6.35 -4.30 -532.486064 2 1 iter: 11 06:08:18 -6.49 -4.39 -532.486943 2 1 iter: 12 06:09:14 -6.79 -4.58 -532.486089 2 1 iter: 13 06:10:10 -7.18 -4.58 -532.486316 2 1 iter: 14 06:11:05 -7.42 -4.56 -532.486591 2 1 Converged after 14 iterations. Dipole moment: (-56.694466, -48.805778, -0.268565) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.387300 Potential: -582.048052 External: +0.000000 XC: -391.057249 Entropy (-ST): -1.816548 Local: +24.139685 -------------------------- Free energy: -533.394865 Extrapolated: -532.486591 Dipole-layer corrected work functions: 5.686145, 6.500947 eV Fermi level: -6.09355 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17085 0.45612 0 337 -6.10798 0.35735 0 338 -6.07170 0.29706 0 339 -6.02588 0.22467 1 336 -6.13519 0.40176 1 337 -6.10641 0.35474 1 338 -6.06560 0.28705 1 339 -6.05648 0.27225 Gap: 0.035 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00007 -0.00397 -0.33846 1 O 0.00002 0.03822 0.51094 2 O -0.45799 -0.00023 -0.66237 3 O 0.45796 -0.00023 -0.66233 4 O -0.00001 0.00864 -0.01151 5 O 0.00027 0.22201 0.31660 6 O -0.08513 0.00532 -0.05522 7 O 0.08509 0.00516 -0.05541 8 O -0.00128 -0.01800 -0.01984 9 O -0.00066 0.00415 0.00442 10 O -0.01434 -0.00534 0.01841 11 O 0.01458 -0.00507 0.01849 12 O 0.00163 0.02240 -0.00608 13 O -0.00710 -0.00256 0.00784 14 O 0.00005 0.00443 -0.33820 15 O 0.00016 -0.02987 0.50295 16 O -0.46179 -0.00657 -0.65082 17 O 0.46183 -0.00657 -0.65081 18 O -0.00027 0.00118 -0.00208 19 O 0.00031 -0.21464 0.31862 20 O -0.08955 0.04095 -0.03563 21 O 0.08951 0.04108 -0.03572 22 O -0.00153 0.00082 -0.04468 23 O 0.00030 -0.01051 0.00457 24 O -0.00818 0.01240 0.00835 25 O 0.00801 0.01171 0.00752 26 O 0.00041 -0.01838 0.01011 27 O -0.02433 0.00638 0.01279 28 O 0.02579 0.01088 0.01394 29 O 0.00004 0.00122 -0.30877 30 O -0.00003 0.00126 0.63778 31 O -0.46032 0.00628 -0.65051 32 O 0.46037 0.00629 -0.65049 33 O 0.00006 -0.00299 -0.00525 34 O 0.00063 0.00696 0.29981 35 O -0.08254 -0.04419 -0.04141 36 O 0.08260 -0.04418 -0.04127 37 O 0.00215 -0.00677 -0.03408 38 O -0.00042 -0.00700 0.02320 39 O -0.00300 -0.00614 0.00635 40 O 0.00272 -0.00533 0.00525 41 O -0.00152 -0.00043 0.01329 42 O 0.00317 -0.00341 0.01795 43 O -0.00001 0.01521 1.43861 44 O 0.00004 -0.01406 1.43946 45 O -0.00004 -0.00272 1.39718 46 Ru 0.00003 0.00592 1.63976 47 Ru -0.00006 -0.00078 -2.38499 48 Ru -0.00011 0.05941 0.46945 49 Ru -0.00036 -0.00059 -0.40963 50 Ru 0.00000 -0.01235 -0.00460 51 Ru -0.00008 -0.01254 -0.02676 52 Ru 0.00061 -0.01471 0.02136 53 Ru 0.00066 0.01019 0.03193 54 Ru 0.00003 -0.00581 1.64012 55 Ru -0.00007 0.06755 -2.40569 56 Ru -0.00052 -0.06425 0.38058 57 Ru -0.00043 0.04602 -0.37116 58 Ru 0.00018 0.00671 0.00033 59 Ru 0.00008 -0.00079 0.00320 60 Ru 0.00046 0.02543 -0.00346 61 Ru 0.00003 0.00093 1.62234 62 Ru 0.00005 -0.07006 -2.40935 63 Ru 0.00009 0.00384 0.22540 64 Ru -0.00048 -0.04536 -0.37261 65 Ru -0.00071 0.00822 0.02397 66 Ru 0.00005 -0.01299 0.01548 67 O 0.01060 0.01706 0.00537 68 O -0.00248 -0.01435 0.02181 69 O 0.00878 -0.00038 0.00603 70 Ru 0.00148 0.00990 0.00475 71 Ti -0.00006 -0.01924 0.04735 72 Ti -0.00006 -0.01325 -0.01274 73 O 0.01483 0.04059 0.00466 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 O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197666 -0.001310 20.170420 ( 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 -0.001268 -0.026323 23.344793 ( 0.0000, 0.0000, 0.0000) 9 O 3.198260 -0.047331 22.762904 ( 0.0000, 0.0000, 0.0000) 10 O 1.269093 1.556125 21.435566 ( 0.0000, 0.0000, 0.0000) 11 O 5.126375 1.556290 21.435343 ( 0.0000, 0.0000, 0.0000) 12 O -0.000827 0.011559 25.751700 ( 0.0000, 0.0000, 0.0000) 13 O 4.419379 1.554384 24.613258 ( 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 3.197481 3.111914 20.171387 ( 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 -0.000864 3.129842 23.344703 ( 0.0000, 0.0000, 0.0000) 23 O 3.197519 3.154144 22.765364 ( 0.0000, 0.0000, 0.0000) 24 O 1.229136 4.669427 21.405583 ( 0.0000, 0.0000, 0.0000) 25 O 5.166081 4.669305 21.405375 ( 0.0000, 0.0000, 0.0000) 26 O -0.000360 3.089858 25.747598 ( 0.0000, 0.0000, 0.0000) 27 O 4.436233 4.680173 24.747615 ( 0.0000, 0.0000, 0.0000) 28 O 1.957004 4.679655 24.744777 ( 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 3.197656 6.219420 20.192695 ( 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 -0.001821 6.217176 23.377954 ( 0.0000, 0.0000, 0.0000) 38 O 3.197715 6.211627 22.746100 ( 0.0000, 0.0000, 0.0000) 39 O 1.230234 7.768670 21.405269 ( 0.0000, 0.0000, 0.0000) 40 O 5.165093 7.768668 21.404979 ( 0.0000, 0.0000, 0.0000) 41 O 4.435225 7.748233 24.750111 ( 0.0000, 0.0000, 0.0000) 42 O 1.957895 7.749538 24.747954 ( 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 0.000006 0.000550 21.410471 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197790 1.548366 21.447729 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195975 0.007390 24.874619 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001691 1.550798 24.653211 ( 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 0.000038 3.107906 21.410220 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195971 3.099188 24.883136 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001075 4.642413 24.638884 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000121 6.218220 21.405830 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001225 7.786773 24.641386 ( 0.0000, 0.0000, 0.0000) 67 O 3.193298 3.031964 26.583451 ( 0.0000, 0.0000, 0.0000) 68 O 3.196440 0.073626 26.575863 ( 0.0000, 0.0000, 0.0000) 69 O 1.972423 1.553105 24.610482 ( 0.0000, 0.0000, 0.0000) 70 Ru 3.196255 6.214762 24.979487 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197762 7.726825 21.545917 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197710 4.669229 21.535399 ( 0.0000, 0.0000, 0.0000) 73 O 3.191481 6.203341 26.684138 ( 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 06:13:12 -2.97 +inf -532.519132 2 1 iter: 2 06:14:08 -2.43 -2.63 -542.002145 3 1 iter: 3 06:15:03 -2.62 -1.64 -532.530592 3 1 iter: 4 06:16:01 -3.48 -2.94 -532.524727 3 1 iter: 5 06:16:57 -3.91 -3.00 -532.501624 2 1 iter: 6 06:17:53 -4.29 -3.34 -532.491516 3 1 iter: 7 06:18:48 -4.67 -3.47 -532.488361 2 1 iter: 8 06:19:44 -5.19 -3.86 -532.494172 2 1 iter: 9 06:20:40 -5.22 -3.52 -532.486682 2 1 iter: 10 06:21:35 -5.73 -3.91 -532.488230 2 1 iter: 11 06:22:34 -5.80 -4.00 -532.486033 2 1 iter: 12 06:23:30 -5.87 -3.87 -532.486796 2 1 iter: 13 06:24:26 -6.16 -4.08 -532.486700 2 1 iter: 14 06:25:21 -6.51 -4.22 -532.487420 2 1 iter: 15 06:26:17 -6.81 -4.52 -532.487347 2 1 iter: 16 06:27:13 -7.08 -4.59 -532.486972 2 1 iter: 17 06:28:09 -7.22 -4.46 -532.488056 2 1 iter: 18 06:29:04 -7.56 -4.50 -532.487683 2 1 Converged after 18 iterations. Dipole moment: (-56.706185, -48.433683, -0.267806) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.214376 Potential: -581.902200 External: +0.000000 XC: -391.029246 Entropy (-ST): -1.816034 Local: +24.137404 -------------------------- Free energy: -533.395700 Extrapolated: -532.487683 Dipole-layer corrected work functions: 5.686149, 6.498650 eV Fermi level: -6.09240 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.16949 0.45581 0 337 -6.10752 0.35848 0 338 -6.06986 0.29592 0 339 -6.02492 0.22495 1 336 -6.13431 0.40218 1 337 -6.10605 0.35604 1 338 -6.06451 0.28715 1 339 -6.05523 0.27209 Gap: 0.036 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.00554 -0.33917 1 O 0.00002 0.03924 0.51084 2 O -0.45815 -0.00028 -0.66242 3 O 0.45811 -0.00027 -0.66238 4 O -0.00002 0.00956 -0.01989 5 O 0.00040 0.22718 0.29945 6 O -0.08497 0.00702 -0.05433 7 O 0.08492 0.00685 -0.05457 8 O 0.00000 0.02856 0.00149 9 O -0.00080 0.00044 -0.00019 10 O 0.00343 -0.00526 0.01216 11 O -0.00351 -0.00509 0.01218 12 O 0.00091 0.02212 0.00326 13 O -0.00237 -0.00567 0.01477 14 O 0.00005 0.00532 -0.33947 15 O 0.00016 -0.02904 0.50155 16 O -0.46225 -0.00661 -0.65089 17 O 0.46230 -0.00661 -0.65088 18 O -0.00030 -0.00426 -0.00886 19 O 0.00041 -0.22081 0.29594 20 O -0.09031 0.03981 -0.03594 21 O 0.09025 0.03997 -0.03604 22 O -0.00224 -0.00667 -0.01486 23 O 0.00038 -0.00957 -0.00482 24 O -0.00107 0.01678 0.01438 25 O 0.00062 0.01629 0.01368 26 O -0.00122 -0.02157 0.02821 27 O -0.00815 0.00624 0.01671 28 O 0.01014 0.01009 0.01907 29 O 0.00004 0.00129 -0.30869 30 O -0.00002 0.00155 0.63753 31 O -0.46046 0.00629 -0.65060 32 O 0.46051 0.00629 -0.65059 33 O 0.00010 -0.00261 -0.00338 34 O 0.00064 0.00526 0.29765 35 O -0.08162 -0.04452 -0.04195 36 O 0.08168 -0.04452 -0.04183 37 O 0.00343 -0.01514 -0.04262 38 O -0.00032 -0.00368 0.02534 39 O 0.00358 -0.00836 0.01501 40 O -0.00466 -0.00756 0.01410 41 O 0.00174 -0.00475 0.01102 42 O -0.00013 -0.00663 0.01156 43 O 0.00000 0.01553 1.43720 44 O 0.00003 -0.01388 1.43798 45 O -0.00004 -0.00345 1.39577 46 Ru 0.00003 0.00544 1.63976 47 Ru -0.00005 -0.00095 -2.38594 48 Ru -0.00012 0.05778 0.49207 49 Ru -0.00039 -0.00133 -0.41921 50 Ru -0.00034 -0.04078 0.00541 51 Ru 0.00004 -0.01234 -0.02009 52 Ru 0.00040 -0.01170 0.00841 53 Ru 0.00104 0.00118 0.03005 54 Ru 0.00003 -0.00542 1.64028 55 Ru -0.00007 0.06722 -2.40691 56 Ru -0.00053 -0.06338 0.37900 57 Ru -0.00038 0.05222 -0.37517 58 Ru -0.00013 0.03912 0.01077 59 Ru 0.00038 -0.00033 -0.00908 60 Ru -0.00087 0.01175 0.00767 61 Ru 0.00004 0.00116 1.62246 62 Ru 0.00003 -0.07047 -2.41202 63 Ru 0.00006 0.00399 0.24117 64 Ru -0.00047 -0.04938 -0.37741 65 Ru -0.00018 0.00727 0.00418 66 Ru -0.00078 -0.00428 0.01171 67 O 0.00558 0.02624 -0.00136 68 O -0.00060 -0.01655 0.00682 69 O 0.00379 -0.00250 0.01294 70 Ru 0.00046 0.00307 -0.00947 71 Ti -0.00024 -0.01857 0.03800 72 Ti -0.00019 -0.01736 -0.01555 73 O 0.01570 0.03853 -0.00271 Writing to Ti-1_HJ-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 1.531 1.531 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 198.660 198.660 1.1% | Hamiltonian: 7.552 0.002 0.0% | Atomic: 1.001 0.012 0.0% | XC Correction: 0.989 0.989 0.0% | Calculate atomic Hamiltonians: 0.125 0.125 0.0% | Communicate: 3.159 3.159 0.0% | Hartree integrate/restrict: 0.058 0.058 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.023 0.753 0.0% | Communicate bwd 0: 0.234 0.234 0.0% | Communicate bwd 1: 0.259 0.259 0.0% | Communicate fwd 0: 0.229 0.229 0.0% | Communicate fwd 1: 0.272 0.272 0.0% | fft: 0.124 0.124 0.0% | fft2: 0.152 0.152 0.0% | XC 3D grid: 1.176 1.176 0.0% | vbar: 0.007 0.007 0.0% | LCAO initialization: 48.894 4.429 0.0% | LCAO eigensolver: 22.879 0.023 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.814 6.814 0.0% | Orbital Layouts: 15.973 15.973 0.1% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.067 0.067 0.0% | LCAO to grid: 18.023 18.023 0.1% | Set positions (LCAO WFS): 3.563 2.842 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.373 0.373 0.0% | mktci: 0.341 0.341 0.0% | Redistribute: 0.019 0.019 0.0% | SCF-cycle: 16558.579 59.443 0.3% | Davidson: 16219.779 2772.761 15.9% |-----| Apply hamiltonian: 393.066 393.066 2.3% || Subspace diag: 2354.270 0.174 0.0% | calc_h_matrix: 957.194 626.142 3.6% || Apply hamiltonian: 331.052 331.052 1.9% || diagonalize: 132.141 132.141 0.8% | rotate_psi: 1264.761 1264.761 7.2% |--| calc. matrices: 6646.968 4542.045 26.0% |---------| Apply hamiltonian: 2104.924 2104.924 12.1% |----| diagonalize: 1541.509 1541.509 8.8% |---| rotate_psi: 2511.205 2511.205 14.4% |-----| Density: 36.331 0.010 0.0% | Atomic density matrices: 3.899 3.899 0.0% | Mix: 1.469 1.469 0.0% | Multipole moments: 0.330 0.330 0.0% | Pseudo density: 30.623 30.616 0.2% | Symmetrize density: 0.007 0.007 0.0% | Hamiltonian: 164.883 0.044 0.0% | Atomic: 21.807 0.276 0.0% | XC Correction: 21.531 21.531 0.1% | Calculate atomic Hamiltonians: 2.695 2.695 0.0% | Communicate: 68.465 68.465 0.4% | Hartree integrate/restrict: 1.314 1.314 0.0% | Poisson: 44.544 16.673 0.1% | Communicate bwd 0: 5.165 5.165 0.0% | Communicate bwd 1: 5.667 5.667 0.0% | Communicate fwd 0: 5.035 5.035 0.0% | Communicate fwd 1: 5.963 5.963 0.0% | fft: 2.761 2.761 0.0% | fft2: 3.279 3.279 0.0% | XC 3D grid: 25.860 25.860 0.1% | vbar: 0.155 0.155 0.0% | Orthonormalize: 78.143 0.016 0.0% | calc_s_matrix: 13.486 13.486 0.1% | inverse-cholesky: 36.015 36.015 0.2% | projections: 0.002 0.002 0.0% | rotate_psi_s: 28.624 28.624 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 637.490 637.490 3.7% || ------------------------------------------------------------------- Total: 17452.727 100.0% Memory usage: 500.79 MiB Date: Thu Feb 3 06:29:30 2022