___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node249.cluster Date: Mon Jan 10 21:41:00 2022 Arch: x86_64 Pid: 198076 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: -2762192.616910 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: 81.80 MiB Calculator: 227.55 MiB Density: 6.15 MiB Arrays: 1.56 MiB Localized functions: 4.01 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: 220.11 MiB Arrays psit_nG: 144.49 MiB Eigensolver: 74.54 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 411 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 411 bands from LCAO basis set O O Ti O O O O Ti Ru O O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197506 -0.004516 20.151137 ( 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 -0.001638 0.073825 23.422742 ( 0.0000, 0.0000, 0.0000) 9 O 3.197729 -0.026986 22.807312 ( 0.0000, 0.0000, 0.0000) 10 O 1.247466 1.543944 21.432089 ( 0.0000, 0.0000, 0.0000) 11 O 5.148110 1.544006 21.431421 ( 0.0000, 0.0000, 0.0000) 12 O 0.000459 0.020562 26.008756 ( 0.0000, 0.0000, 0.0000) 13 O 4.406052 1.602981 24.772515 ( 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 3.197580 3.077199 20.153561 ( 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 -0.000193 3.113003 23.420679 ( 0.0000, 0.0000, 0.0000) 23 O 3.198661 3.119506 22.656612 ( 0.0000, 0.0000, 0.0000) 24 O 1.255564 4.645417 21.394737 ( 0.0000, 0.0000, 0.0000) 25 O 5.141883 4.645800 21.393398 ( 0.0000, 0.0000, 0.0000) 26 O -0.000112 3.128640 25.759517 ( 0.0000, 0.0000, 0.0000) 27 O 4.384231 4.681022 24.816662 ( 0.0000, 0.0000, 0.0000) 28 O 2.011423 4.681807 24.816672 ( 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 3.197534 6.243226 20.154236 ( 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 0.000255 6.067678 23.391017 ( 0.0000, 0.0000, 0.0000) 38 O 3.203331 6.200689 22.631289 ( 0.0000, 0.0000, 0.0000) 39 O 1.241837 7.766094 21.465605 ( 0.0000, 0.0000, 0.0000) 40 O 5.155074 7.765296 21.463770 ( 0.0000, 0.0000, 0.0000) 41 O -0.001640 6.182364 26.014619 ( 0.0000, 0.0000, 0.0000) 42 O 4.456718 7.680947 24.730722 ( 0.0000, 0.0000, 0.0000) 43 O 1.937796 7.679009 24.731114 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000058 -0.002396 21.488871 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197800 1.498867 21.403371 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196952 0.013703 24.861002 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000631 1.533597 24.731261 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000435 3.097546 21.452786 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198782 4.656023 21.327058 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000016 4.700871 24.759870 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000915 6.197612 21.469340 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198425 7.819244 21.412963 ( 0.0000, 0.0000, 0.0000) 68 O 3.196631 -0.108065 26.553136 ( 0.0000, 0.0000, 0.0000) 69 O 1.988107 1.603638 24.771705 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198263 6.261208 24.452811 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197742 3.160234 24.469289 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000351 7.790235 25.091103 ( 0.0000, 0.0000, 0.0000) 73 O 3.196631 2.891935 26.553136 ( 0.0000, 0.0000, 0.0000) 74 O 3.196631 5.891935 26.553136 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:43:01 +0.47 +inf -741.238513 3 1 iter: 2 21:44:01 +2.34 -0.97 -3073.813019 34 1 iter: 3 21:45:01 +1.09 -0.51 -391.720361 35 1 iter: 4 21:46:01 +1.34 -1.00 -429.084673 36 1 iter: 5 21:47:02 +1.24 -1.12 -483.243224 33 1 iter: 6 21:48:02 +1.11 -1.16 -520.740367 36 1 iter: 7 21:49:02 +1.56 -1.18 -685.421302 37 1 iter: 8 21:50:02 +1.11 -1.00 -547.468810 36 1 iter: 9 21:51:03 +0.68 -1.27 -546.650354 38 1 iter: 10 21:52:03 +0.29 -1.35 -566.171942 35 1 iter: 11 21:53:03 +0.06 -1.26 -550.701263 37 1 iter: 12 21:54:04 -0.31 -1.37 -552.253875 4 1 iter: 13 21:55:04 -0.38 -1.35 -556.378618 4 1 iter: 14 21:56:04 -0.33 -1.34 -554.346363 37 1 iter: 15 21:57:04 -0.48 -1.37 -551.436700 37 1 iter: 16 21:58:05 -0.70 -1.37 -553.017160 4 1 iter: 17 21:59:05 -0.58 -1.36 -564.484794 3 1 iter: 18 22:00:06 -0.75 -1.33 -540.752177 36 1 iter: 19 22:01:06 -1.07 -1.53 -539.964868 4 1 iter: 20 22:02:06 -1.46 -1.57 -544.010790 3 1 iter: 21 22:03:07 -1.26 -1.48 -541.789779 37 1 iter: 22 22:04:07 -1.59 -1.53 -541.762437 3 1 iter: 23 22:05:07 -1.87 -1.53 -538.893353 3 1 iter: 24 22:06:07 -2.03 -1.63 -538.002116 3 1 iter: 25 22:07:07 -2.38 -1.71 -537.923159 3 1 iter: 26 22:08:07 -2.23 -1.72 -541.582107 3 1 iter: 27 22:09:07 -2.14 -1.61 -537.734052 3 1 iter: 28 22:10:07 -2.03 -1.94 -545.095779 37 1 iter: 29 22:11:07 -2.13 -1.62 -539.834110 3 1 iter: 30 22:12:07 -2.14 -1.83 -541.833599 2 1 iter: 31 22:13:07 -2.79 -1.75 -540.027509 3 1 iter: 32 22:14:07 -2.88 -1.84 -543.045732 2 1 iter: 33 22:15:07 -2.47 -1.69 -538.056707 3 1 iter: 34 22:16:07 -2.75 -2.09 -538.502335 3 1 iter: 35 22:17:07 -3.36 -1.98 -537.662421 3 1 iter: 36 22:18:07 -3.43 -2.22 -537.583945 4 1 iter: 37 22:19:07 -3.76 -2.24 -537.511765 3 1 iter: 38 22:20:07 -3.79 -2.31 -537.528069 3 1 iter: 39 22:21:07 -3.65 -2.31 -537.449147 3 1 iter: 40 22:22:06 -3.36 -2.40 -538.286169 3 1 iter: 41 22:23:06 -3.86 -2.02 -537.597343 3 1 iter: 42 22:24:05 -3.92 -2.27 -538.252688 3 1 iter: 43 22:25:06 -3.35 -2.04 -537.577371 3 1 iter: 44 22:26:06 -3.78 -2.30 -537.641994 3 1 iter: 45 22:27:06 -3.46 -2.27 -537.560927 3 1 iter: 46 22:28:07 -3.37 -2.35 -537.786918 2 1 iter: 47 22:29:07 -3.43 -2.24 -537.475604 3 1 iter: 48 22:30:07 -4.16 -2.60 -537.418490 3 1 iter: 49 22:31:07 -4.49 -2.96 -537.413144 3 1 iter: 50 22:32:07 -4.41 -3.07 -537.482972 3 1 iter: 51 22:33:07 -5.18 -2.57 -537.475419 3 1 iter: 52 22:34:07 -4.67 -2.59 -537.415511 3 1 iter: 53 22:35:08 -4.67 -3.07 -537.411404 2 1 iter: 54 22:36:08 -5.01 -3.26 -537.410627 3 1 iter: 55 22:37:08 -5.26 -3.51 -537.411137 3 1 iter: 56 22:38:08 -5.26 -3.55 -537.416441 3 1 iter: 57 22:39:09 -5.21 -3.24 -537.412322 3 1 iter: 58 22:40:09 -5.37 -3.26 -537.411295 3 1 iter: 59 22:41:10 -5.91 -3.83 -537.410857 3 1 iter: 60 22:42:10 -6.39 -3.59 -537.410819 3 1 iter: 61 22:43:10 -6.22 -3.62 -537.411117 2 1 iter: 62 22:44:11 -6.10 -4.06 -537.411530 2 1 iter: 63 22:45:11 -6.96 -3.93 -537.411353 2 1 iter: 64 22:46:11 -7.02 -4.04 -537.411284 2 1 iter: 65 22:47:10 -6.86 -4.09 -537.411217 2 1 iter: 66 22:48:11 -6.74 -4.14 -537.410749 2 1 iter: 67 22:49:11 -7.07 -3.78 -537.410922 2 1 iter: 68 22:50:11 -7.16 -4.19 -537.411150 2 1 iter: 69 22:51:12 -7.24 -4.24 -537.411324 2 1 iter: 70 22:52:12 -7.06 -4.09 -537.411030 2 1 iter: 71 22:53:12 -7.33 -4.53 -537.411071 2 1 iter: 72 22:54:13 -7.54 -4.66 -537.411030 2 1 Converged after 72 iterations. Dipole moment: (-59.802641, -43.785264, -0.749491) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +432.325238 Potential: -597.693890 External: +0.000000 XC: -396.648684 Entropy (-ST): -1.852982 Local: +25.532798 -------------------------- Free energy: -538.337520 Extrapolated: -537.411030 Dipole-layer corrected work functions: 5.681770, 7.955661 eV Fermi level: -6.81872 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.92419 0.49446 0 338 -6.90897 0.47432 0 339 -6.84502 0.37692 0 340 -6.79858 0.29989 1 337 -6.89362 0.45265 1 338 -6.84010 0.36884 1 339 -6.81697 0.33042 1 340 -6.78513 0.27788 No gap Forces in eV/Ang: 0 O 0.00011 0.00735 -0.36939 1 O 0.00012 0.00066 0.49577 2 O -0.44976 -0.00086 -0.66185 3 O 0.44973 -0.00086 -0.66183 4 O 0.00180 -0.03229 -0.20445 5 O 0.00195 -0.03618 0.75205 6 O 0.01592 -0.01243 -0.06492 7 O -0.01635 -0.01245 -0.06514 8 O -0.00401 -0.12286 -0.20162 9 O 0.00164 0.12363 -0.51167 10 O -0.02554 -0.00036 -0.01004 11 O 0.02730 0.00122 -0.01076 12 O -0.00137 0.37750 -0.19407 13 O 0.65486 -0.95613 -0.51244 14 O 0.00000 0.00222 -0.31058 15 O 0.00001 0.01817 0.41615 16 O -0.45046 -0.00068 -0.66203 17 O 0.45046 -0.00068 -0.66197 18 O 0.00163 -0.08076 0.00133 19 O 0.00221 -0.09452 0.45746 20 O -0.03479 -0.00131 0.00532 21 O 0.03479 -0.00131 0.00531 22 O -0.00017 -0.22021 -0.19782 23 O -0.00195 -0.28288 -1.91950 24 O -0.02623 -0.00199 -0.02160 25 O 0.02047 -0.01004 -0.01515 26 O 0.00040 -0.04847 -0.15775 27 O 1.70966 -0.11646 -1.02417 28 O -1.71546 -0.11503 -1.02528 29 O 0.00005 -0.02334 -0.36583 30 O 0.00018 -0.01703 0.41358 31 O -0.44322 0.00111 -0.66446 32 O 0.44323 0.00117 -0.66445 33 O 0.00406 0.01557 0.01861 34 O 0.00425 0.05066 0.66127 35 O 0.02115 0.00707 -0.06581 36 O -0.02130 0.00690 -0.06587 37 O 0.00025 0.18472 -0.19974 38 O 0.00248 -0.34369 -1.72479 39 O -0.05561 0.01073 -0.01486 40 O 0.05770 0.01306 -0.01253 41 O 0.00037 -0.61401 -0.30537 42 O 0.40954 0.68601 -0.38803 43 O -0.41220 0.68787 -0.39111 44 O -0.00006 0.00402 1.43335 45 O -0.00008 -0.00311 1.42245 46 O 0.00013 0.00525 1.41169 47 Ru 0.00005 0.00190 1.64533 48 Ru 0.00009 0.01562 -2.38374 49 Ru -0.00017 -0.01206 -0.10400 50 Ru -0.00008 -0.02913 -0.18882 51 Ru 0.00128 -0.02030 0.05481 52 Ru 0.00038 0.09699 0.25798 53 Ru 0.00090 -0.37606 1.10619 54 Ru 0.00215 0.13020 0.71238 55 Ru 0.00005 0.00224 1.62570 56 Ru -0.00003 0.01293 -2.32715 57 Ru -0.00015 -0.15280 0.01191 58 Ru -0.00062 0.03399 -0.25834 59 Ru 0.00028 -0.00693 -0.00401 60 Ru -0.00156 0.09108 0.23307 61 Ru 0.00038 0.43049 1.04721 62 Ru 0.00005 -0.00386 1.64555 63 Ru -0.00009 -0.02968 -2.37650 64 Ru -0.00122 0.12877 0.01869 65 Ru -0.00059 0.01364 -0.17026 66 Ru -0.00126 -0.01985 0.04477 67 Ru 0.00168 -0.05343 0.24503 68 O 0.00137 0.29790 -0.61062 69 O -0.65216 -0.96054 -0.51468 70 Ti -0.00675 0.43149 4.33476 71 Ti -0.00268 0.25868 4.97719 72 Ti 0.00214 0.00479 -0.03203 73 O 0.00495 0.31952 -1.40416 74 O 0.00146 0.21577 -1.26717 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197520 -0.004775 20.149496 ( 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 -0.001671 0.072839 23.421124 ( 0.0000, 0.0000, 0.0000) 9 O 3.197742 -0.025994 22.803205 ( 0.0000, 0.0000, 0.0000) 10 O 1.247261 1.543941 21.432008 ( 0.0000, 0.0000, 0.0000) 11 O 5.148330 1.544016 21.431335 ( 0.0000, 0.0000, 0.0000) 12 O 0.000448 0.023592 26.007198 ( 0.0000, 0.0000, 0.0000) 13 O 4.411308 1.595307 24.768403 ( 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 3.197594 3.076551 20.153572 ( 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 -0.000194 3.111235 23.419092 ( 0.0000, 0.0000, 0.0000) 23 O 3.198645 3.117235 22.641207 ( 0.0000, 0.0000, 0.0000) 24 O 1.255354 4.645401 21.394563 ( 0.0000, 0.0000, 0.0000) 25 O 5.142048 4.645719 21.393277 ( 0.0000, 0.0000, 0.0000) 26 O -0.000109 3.128251 25.758251 ( 0.0000, 0.0000, 0.0000) 27 O 4.397952 4.680087 24.808442 ( 0.0000, 0.0000, 0.0000) 28 O 1.997655 4.680884 24.808444 ( 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 3.197567 6.243351 20.154385 ( 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 0.000257 6.069160 23.389414 ( 0.0000, 0.0000, 0.0000) 38 O 3.203351 6.197930 22.617446 ( 0.0000, 0.0000, 0.0000) 39 O 1.241391 7.766180 21.465486 ( 0.0000, 0.0000, 0.0000) 40 O 5.155538 7.765401 21.463669 ( 0.0000, 0.0000, 0.0000) 41 O -0.001637 6.177436 26.012168 ( 0.0000, 0.0000, 0.0000) 42 O 4.460005 7.686453 24.727608 ( 0.0000, 0.0000, 0.0000) 43 O 1.934488 7.684530 24.727975 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000068 -0.002558 21.489311 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197803 1.499645 21.405442 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196960 0.010685 24.869880 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000613 1.534642 24.736979 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000437 3.097490 21.452754 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198770 4.656754 21.328929 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000013 4.704326 24.768275 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000904 6.197453 21.469699 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198439 7.818815 21.414929 ( 0.0000, 0.0000, 0.0000) 68 O 3.196642 -0.105674 26.548236 ( 0.0000, 0.0000, 0.0000) 69 O 1.982873 1.595928 24.767574 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198209 6.264671 24.487601 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197721 3.162310 24.509235 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000334 7.790273 25.090846 ( 0.0000, 0.0000, 0.0000) 73 O 3.196670 2.894499 26.541867 ( 0.0000, 0.0000, 0.0000) 74 O 3.196642 5.893667 26.542966 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:56:38 -1.72 +inf -538.475958 4 1 iter: 2 22:57:38 -1.70 -2.25 -585.676932 4 1 iter: 3 22:58:38 -1.78 -1.29 -539.819409 3 1 iter: 4 22:59:38 -2.94 -1.92 -538.126532 4 1 iter: 5 23:00:37 -3.12 -2.48 -538.220801 3 1 iter: 6 23:01:37 -3.30 -2.37 -538.181411 3 1 iter: 7 23:02:37 -3.71 -2.37 -538.371305 3 1 iter: 8 23:03:37 -4.26 -2.23 -538.351881 3 1 iter: 9 23:04:36 -4.56 -2.23 -538.166900 2 1 iter: 10 23:05:36 -4.41 -2.37 -538.031865 3 1 iter: 11 23:06:36 -4.37 -2.59 -538.027619 3 1 iter: 12 23:07:35 -4.02 -2.60 -538.051909 3 1 iter: 13 23:08:35 -4.25 -2.54 -538.025592 3 1 iter: 14 23:09:35 -4.37 -2.60 -537.967954 2 1 iter: 15 23:10:35 -4.68 -3.17 -537.967801 3 1 iter: 16 23:11:35 -4.82 -3.14 -537.967099 3 1 iter: 17 23:12:35 -4.78 -3.17 -537.964271 3 1 iter: 18 23:13:35 -5.00 -3.40 -537.964234 2 1 iter: 19 23:14:35 -5.15 -3.37 -537.963864 2 1 iter: 20 23:15:35 -5.37 -3.59 -537.971120 3 1 iter: 21 23:16:35 -5.39 -3.19 -537.964051 3 1 iter: 22 23:17:35 -6.26 -3.43 -537.963561 2 1 iter: 23 23:18:35 -5.91 -3.64 -537.963459 3 1 iter: 24 23:19:35 -5.90 -3.84 -537.964239 2 1 iter: 25 23:20:34 -6.06 -3.78 -537.963358 2 1 iter: 26 23:21:35 -6.21 -4.18 -537.963855 2 1 iter: 27 23:22:35 -6.14 -3.93 -537.963476 2 1 iter: 28 23:23:35 -6.64 -4.24 -537.963156 2 1 iter: 29 23:24:35 -6.86 -4.20 -537.963059 2 1 iter: 30 23:25:35 -7.28 -4.04 -537.963208 2 1 iter: 31 23:26:35 -7.45 -4.49 -537.963069 2 1 Converged after 31 iterations. Dipole moment: (-59.804208, -44.018198, -0.735809) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.431172 Potential: -596.364894 External: +0.000000 XC: -396.685185 Entropy (-ST): -1.829634 Local: +25.570656 -------------------------- Free energy: -538.877886 Extrapolated: -537.963069 Dipole-layer corrected work functions: 5.681751, 7.914131 eV Fermi level: -6.79794 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.89369 0.48175 0 338 -6.89242 0.48005 0 339 -6.83258 0.39049 0 340 -6.76582 0.28026 1 337 -6.87204 0.45148 1 338 -6.82404 0.37658 1 339 -6.79703 0.33181 1 340 -6.76310 0.27585 No gap Forces in eV/Ang: 0 O 0.00011 0.00713 -0.36873 1 O 0.00012 0.00146 0.48491 2 O -0.45174 -0.00159 -0.66198 3 O 0.45171 -0.00157 -0.66193 4 O 0.00153 -0.03251 -0.23675 5 O 0.00199 -0.04065 0.75775 6 O 0.01595 -0.01184 -0.06737 7 O -0.01636 -0.01186 -0.06754 8 O -0.00438 -0.12455 -0.12828 9 O 0.00167 0.10945 -0.44565 10 O -0.03931 -0.00820 -0.02019 11 O 0.04113 -0.00685 -0.02082 12 O -0.00146 0.28538 -0.14993 13 O 0.52347 -0.93365 -0.50459 14 O -0.00000 0.00269 -0.31043 15 O 0.00000 0.01928 0.41379 16 O -0.45242 -0.00056 -0.66099 17 O 0.45243 -0.00056 -0.66091 18 O 0.00141 -0.06907 -0.00010 19 O 0.00223 -0.09434 0.46243 20 O -0.03838 -0.00179 0.00755 21 O 0.03839 -0.00181 0.00758 22 O 0.00001 -0.19523 -0.15699 23 O 0.00040 -0.23780 -1.28159 24 O -0.05483 -0.00139 -0.03391 25 O 0.05041 -0.00870 -0.02798 26 O 0.00049 -0.04208 -0.03220 27 O 1.54394 -0.09560 -1.00043 28 O -1.54935 -0.09319 -1.00441 29 O 0.00005 -0.02371 -0.36570 30 O 0.00018 -0.01855 0.41098 31 O -0.44548 0.00195 -0.66470 32 O 0.44550 0.00200 -0.66467 33 O 0.00376 0.02636 0.01312 34 O 0.00417 0.05937 0.66946 35 O 0.02023 0.00559 -0.06888 36 O -0.02037 0.00540 -0.06890 37 O 0.00020 0.19179 -0.08703 38 O 0.00481 -0.28499 -1.12528 39 O -0.06070 0.01486 -0.01717 40 O 0.06242 0.01751 -0.01487 41 O 0.00210 -0.47646 -0.19111 42 O 0.36179 0.66324 -0.34637 43 O -0.36465 0.67398 -0.34639 44 O -0.00007 0.00380 1.44179 45 O -0.00011 -0.00340 1.42497 46 O 0.00013 0.00651 1.41488 47 Ru 0.00005 0.00155 1.64240 48 Ru 0.00012 0.02047 -2.37826 49 Ru -0.00012 -0.01634 -0.09364 50 Ru -0.00009 -0.02821 -0.18990 51 Ru 0.00118 -0.00603 0.02502 52 Ru 0.00039 0.11612 0.33536 53 Ru 0.00127 -0.22394 0.47060 54 Ru 0.00184 0.09422 0.46638 55 Ru 0.00005 0.00174 1.62315 56 Ru -0.00003 0.01196 -2.31786 57 Ru -0.00009 -0.16363 0.01606 58 Ru -0.00062 0.03332 -0.25958 59 Ru 0.00008 -0.01913 0.01937 60 Ru -0.00133 0.01854 0.36832 61 Ru 0.00020 0.32273 0.69817 62 Ru 0.00005 -0.00346 1.64315 63 Ru -0.00010 -0.03410 -2.37181 64 Ru -0.00121 0.14007 0.02145 65 Ru -0.00061 0.01321 -0.16789 66 Ru -0.00144 -0.03446 0.01157 67 Ru 0.00181 -0.07956 0.29548 68 O 0.00403 0.24072 -0.04086 69 O -0.52013 -0.94019 -0.50647 70 Ti -0.00483 0.27848 3.87452 71 Ti -0.00228 0.09983 4.46419 72 Ti 0.00143 0.07894 -0.06781 73 O 0.00116 0.33484 -1.62690 74 O 0.00336 0.33561 -1.46212 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197534 -0.005078 20.147210 ( 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 -0.001712 0.071679 23.420137 ( 0.0000, 0.0000, 0.0000) 9 O 3.197758 -0.025018 22.799253 ( 0.0000, 0.0000, 0.0000) 10 O 1.246858 1.543843 21.431793 ( 0.0000, 0.0000, 0.0000) 11 O 5.148749 1.543930 21.431114 ( 0.0000, 0.0000, 0.0000) 12 O 0.000434 0.025985 26.005929 ( 0.0000, 0.0000, 0.0000) 13 O 4.415801 1.586708 24.763743 ( 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 3.197606 3.075943 20.153567 ( 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 -0.000193 3.109493 23.417748 ( 0.0000, 0.0000, 0.0000) 23 O 3.198655 3.115154 22.631082 ( 0.0000, 0.0000, 0.0000) 24 O 1.254766 4.645390 21.394215 ( 0.0000, 0.0000, 0.0000) 25 O 5.142598 4.645642 21.392982 ( 0.0000, 0.0000, 0.0000) 26 O -0.000104 3.127878 25.758300 ( 0.0000, 0.0000, 0.0000) 27 O 4.411818 4.679258 24.799226 ( 0.0000, 0.0000, 0.0000) 28 O 1.983740 4.680080 24.799183 ( 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 3.197601 6.243625 20.154492 ( 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 0.000259 6.070959 23.388918 ( 0.0000, 0.0000, 0.0000) 38 O 3.203402 6.195449 22.608665 ( 0.0000, 0.0000, 0.0000) 39 O 1.240814 7.766329 21.465320 ( 0.0000, 0.0000, 0.0000) 40 O 5.156130 7.765576 21.463525 ( 0.0000, 0.0000, 0.0000) 41 O -0.001612 6.173396 26.010711 ( 0.0000, 0.0000, 0.0000) 42 O 4.463229 7.692543 24.724510 ( 0.0000, 0.0000, 0.0000) 43 O 1.931237 7.690744 24.724885 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000079 -0.002575 21.489461 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197807 1.500776 21.408767 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196972 0.009028 24.872488 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000597 1.535417 24.740625 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000438 3.097279 21.452998 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198758 4.656726 21.332720 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000012 4.707022 24.773786 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000891 6.197093 21.469715 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198456 7.818005 21.417810 ( 0.0000, 0.0000, 0.0000) 68 O 3.196686 -0.103599 26.549433 ( 0.0000, 0.0000, 0.0000) 69 O 1.978413 1.587262 24.762898 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198169 6.266831 24.522273 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197700 3.162797 24.549232 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000323 7.791211 25.090118 ( 0.0000, 0.0000, 0.0000) 73 O 3.196671 2.897648 26.526157 ( 0.0000, 0.0000, 0.0000) 74 O 3.196679 5.897112 26.528862 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:29:01 -1.75 +inf -542.063993 3 1 iter: 2 23:30:01 -0.49 -1.81 -819.540587 37 1 iter: 3 23:31:01 -1.20 -0.95 -548.930409 38 1 iter: 4 23:32:01 -1.70 -1.61 -539.185037 36 1 iter: 5 23:33:01 -1.99 -2.20 -538.577742 3 1 iter: 6 23:34:01 -2.40 -2.59 -538.712057 3 1 iter: 7 23:35:01 -2.71 -2.40 -538.624520 3 1 iter: 8 23:36:01 -3.17 -2.50 -538.575482 4 1 iter: 9 23:37:01 -3.46 -2.52 -538.542119 3 1 iter: 10 23:38:01 -3.56 -2.60 -538.488479 3 1 iter: 11 23:39:01 -3.61 -2.90 -538.575565 3 1 iter: 12 23:40:01 -3.70 -2.57 -538.474597 3 1 iter: 13 23:41:01 -3.96 -3.16 -538.495475 3 1 iter: 14 23:42:00 -4.19 -2.79 -538.505946 3 1 iter: 15 23:43:00 -4.57 -2.72 -538.477552 3 1 iter: 16 23:43:59 -4.43 -3.07 -538.479680 3 1 iter: 17 23:44:59 -4.53 -3.16 -538.478842 3 1 iter: 18 23:45:59 -4.44 -3.17 -538.469919 3 1 iter: 19 23:46:59 -4.92 -3.60 -538.470559 2 1 iter: 20 23:47:59 -5.47 -3.63 -538.469939 2 1 iter: 21 23:48:59 -5.56 -3.80 -538.469730 3 1 iter: 22 23:49:59 -5.88 -3.89 -538.469792 2 1 iter: 23 23:50:59 -6.10 -4.03 -538.470385 2 1 iter: 24 23:51:59 -6.38 -3.91 -538.470209 2 1 iter: 25 23:52:59 -6.21 -4.06 -538.470067 2 1 iter: 26 23:53:59 -6.37 -3.63 -538.470061 2 1 iter: 27 23:54:59 -6.80 -4.18 -538.470058 2 1 iter: 28 23:55:59 -6.96 -4.18 -538.470283 2 1 iter: 29 23:56:59 -7.04 -4.46 -538.470089 2 1 iter: 30 23:57:57 -7.55 -4.17 -538.470116 2 1 Converged after 30 iterations. Dipole moment: (-59.804924, -44.255361, -0.728304) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.071694 Potential: -595.440231 External: +0.000000 XC: -396.782195 Entropy (-ST): -1.803898 Local: +25.582565 -------------------------- Free energy: -539.372065 Extrapolated: -538.470116 Dipole-layer corrected work functions: 5.683537, 7.893149 eV Fermi level: -6.78834 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.88961 0.48903 0 338 -6.87370 0.46754 0 339 -6.82902 0.40021 0 340 -6.74465 0.26165 1 337 -6.86079 0.44907 1 338 -6.82087 0.38706 1 339 -6.78754 0.33200 1 340 -6.75120 0.27213 No gap Forces in eV/Ang: 0 O 0.00011 0.00655 -0.36983 1 O 0.00012 0.00215 0.47821 2 O -0.44976 -0.00227 -0.66573 3 O 0.44973 -0.00227 -0.66567 4 O 0.00118 -0.02946 -0.23826 5 O 0.00205 -0.04343 0.76193 6 O 0.01762 -0.01063 -0.07337 7 O -0.01803 -0.01065 -0.07350 8 O -0.00412 -0.11880 -0.08736 9 O 0.00167 0.09914 -0.39227 10 O -0.04381 -0.01635 -0.02524 11 O 0.04551 -0.01521 -0.02570 12 O -0.00175 0.22912 -0.11299 13 O 0.46576 -0.87431 -0.50132 14 O -0.00000 0.00290 -0.31196 15 O -0.00002 0.02019 0.41597 16 O -0.45031 -0.00043 -0.66347 17 O 0.45031 -0.00042 -0.66340 18 O 0.00115 -0.04975 0.00798 19 O 0.00225 -0.09484 0.46785 20 O -0.04125 -0.00211 0.00683 21 O 0.04127 -0.00211 0.00688 22 O 0.00019 -0.18118 -0.13105 23 O 0.00103 -0.22964 -0.95083 24 O -0.07285 -0.00311 -0.03678 25 O 0.07059 -0.00954 -0.03152 26 O 0.00064 -0.04394 0.04138 27 O 1.36977 -0.07269 -0.93819 28 O -1.37346 -0.07278 -0.94076 29 O 0.00006 -0.02385 -0.36738 30 O 0.00018 -0.01965 0.41261 31 O -0.44374 0.00270 -0.66851 32 O 0.44376 0.00275 -0.66848 33 O 0.00342 0.01820 0.02002 34 O 0.00407 0.06461 0.67476 35 O 0.02126 0.00355 -0.07593 36 O -0.02141 0.00335 -0.07593 37 O 0.00008 0.20045 -0.03024 38 O -0.01435 -0.24236 -0.77821 39 O -0.05925 0.01670 -0.01760 40 O 0.06066 0.01975 -0.01533 41 O 0.00256 -0.39021 -0.11675 42 O 0.34529 0.63436 -0.35363 43 O -0.34642 0.64745 -0.35515 44 O -0.00008 0.00360 1.44251 45 O -0.00013 -0.00376 1.41971 46 O 0.00015 0.00756 1.41053 47 Ru 0.00006 0.00110 1.63902 48 Ru 0.00014 0.02572 -2.38854 49 Ru -0.00006 -0.02000 -0.08809 50 Ru -0.00011 -0.02691 -0.19122 51 Ru 0.00108 -0.00354 -0.00292 52 Ru 0.00044 0.13411 0.36687 53 Ru 0.00127 -0.17795 0.36618 54 Ru 0.00148 0.05897 0.29273 55 Ru 0.00005 0.00138 1.61992 56 Ru -0.00003 0.01109 -2.32571 57 Ru -0.00004 -0.17251 0.01821 58 Ru -0.00062 0.03287 -0.26009 59 Ru 0.00000 -0.02363 0.02063 60 Ru -0.00099 -0.02326 0.47274 61 Ru -0.00001 0.25808 0.46676 62 Ru 0.00005 -0.00299 1.64017 63 Ru -0.00012 -0.03887 -2.38264 64 Ru -0.00120 0.14945 0.02533 65 Ru -0.00063 0.01286 -0.16665 66 Ru -0.00145 -0.03499 -0.00962 67 Ru 0.00186 -0.11875 0.31686 68 O 0.00404 0.22715 0.03095 69 O -0.46484 -0.88123 -0.50078 70 Ti -0.00432 0.10891 3.72593 71 Ti -0.00214 0.03967 4.34257 72 Ti 0.00094 0.11682 -0.08724 73 O -0.00225 0.38041 -1.76485 74 O 0.00197 0.43888 -1.56477 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197544 -0.005349 20.144904 ( 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 -0.001751 0.070566 23.419517 ( 0.0000, 0.0000, 0.0000) 9 O 3.197773 -0.024125 22.795767 ( 0.0000, 0.0000, 0.0000) 10 O 1.246412 1.543658 21.431527 ( 0.0000, 0.0000, 0.0000) 11 O 5.149211 1.543755 21.430844 ( 0.0000, 0.0000, 0.0000) 12 O 0.000417 0.027882 26.005013 ( 0.0000, 0.0000, 0.0000) 13 O 4.419872 1.578610 24.759022 ( 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 3.197616 3.075534 20.153659 ( 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 -0.000191 3.107850 23.416631 ( 0.0000, 0.0000, 0.0000) 23 O 3.198670 3.113070 22.623822 ( 0.0000, 0.0000, 0.0000) 24 O 1.253992 4.645357 21.393841 ( 0.0000, 0.0000, 0.0000) 25 O 5.143358 4.645552 21.392656 ( 0.0000, 0.0000, 0.0000) 26 O -0.000097 3.127468 25.759051 ( 0.0000, 0.0000, 0.0000) 27 O 4.424119 4.678655 24.790533 ( 0.0000, 0.0000, 0.0000) 28 O 1.971409 4.679472 24.790465 ( 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 3.197632 6.243795 20.154689 ( 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 0.000259 6.072885 23.388934 ( 0.0000, 0.0000, 0.0000) 38 O 3.203226 6.193344 22.603016 ( 0.0000, 0.0000, 0.0000) 39 O 1.240249 7.766498 21.465149 ( 0.0000, 0.0000, 0.0000) 40 O 5.156707 7.765774 21.463375 ( 0.0000, 0.0000, 0.0000) 41 O -0.001584 6.170114 26.009952 ( 0.0000, 0.0000, 0.0000) 42 O 4.466383 7.698440 24.721213 ( 0.0000, 0.0000, 0.0000) 43 O 1.928075 7.696784 24.721575 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000088 -0.002581 21.489324 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197811 1.502114 21.412427 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196985 0.007683 24.874740 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000585 1.535839 24.742620 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000437 3.097027 21.453232 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198750 4.656299 21.337636 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000013 4.709150 24.777137 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000877 6.196738 21.469525 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198474 7.816753 21.420933 ( 0.0000, 0.0000, 0.0000) 68 O 3.196729 -0.101570 26.550761 ( 0.0000, 0.0000, 0.0000) 69 O 1.974345 1.579095 24.758188 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198133 6.267240 24.556461 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197681 3.162791 24.589232 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000316 7.792515 25.089194 ( 0.0000, 0.0000, 0.0000) 73 O 3.196636 2.901373 26.508813 ( 0.0000, 0.0000, 0.0000) 74 O 3.196697 5.901681 26.513533 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:00:15 -1.78 +inf -539.523399 3 1 iter: 2 00:01:16 -1.64 -2.21 -594.508996 4 1 iter: 3 00:02:17 -1.92 -1.26 -539.684023 4 1 iter: 4 00:03:18 -2.41 -2.17 -539.249828 4 1 iter: 5 00:04:20 -3.26 -2.34 -539.022737 3 1 iter: 6 00:05:21 -3.65 -2.61 -538.962908 3 1 iter: 7 00:06:22 -3.84 -3.02 -538.954263 3 1 iter: 8 00:07:23 -4.05 -3.29 -538.965502 3 1 iter: 9 00:08:24 -4.19 -2.87 -538.975804 3 1 iter: 10 00:09:26 -4.21 -2.77 -538.952979 3 1 iter: 11 00:10:27 -4.37 -3.30 -538.955455 3 1 iter: 12 00:11:28 -4.63 -3.22 -538.951406 3 1 iter: 13 00:12:30 -4.61 -3.51 -538.950323 2 1 iter: 14 00:13:31 -5.13 -3.62 -538.950985 2 1 iter: 15 00:14:32 -5.52 -3.66 -538.949864 2 1 iter: 16 00:15:34 -5.84 -3.72 -538.949853 2 1 iter: 17 00:16:35 -6.04 -3.95 -538.949980 2 1 iter: 18 00:17:36 -6.12 -3.99 -538.950649 2 1 iter: 19 00:18:37 -6.26 -3.85 -538.950126 2 1 iter: 20 00:19:38 -6.42 -4.17 -538.950083 2 1 iter: 21 00:20:40 -6.61 -3.92 -538.950151 2 1 iter: 22 00:21:41 -6.83 -4.29 -538.950263 2 1 iter: 23 00:22:42 -6.97 -4.60 -538.950129 2 1 iter: 24 00:23:43 -6.87 -4.15 -538.950234 2 1 iter: 25 00:24:45 -7.35 -4.43 -538.950357 2 1 iter: 26 00:25:46 -7.40 -4.60 -538.950287 2 1 Converged after 26 iterations. Dipole moment: (-59.804947, -44.474594, -0.722738) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +428.509568 Potential: -595.134268 External: +0.000000 XC: -397.036845 Entropy (-ST): -1.776191 Local: +25.599353 -------------------------- Free energy: -539.838382 Extrapolated: -538.950287 Dipole-layer corrected work functions: 5.684108, 7.876834 eV Fermi level: -6.78047 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.88753 0.49647 0 338 -6.85594 0.45346 0 339 -6.82298 0.40313 0 340 -6.72656 0.24559 1 337 -6.85198 0.44768 1 338 -6.81964 0.39779 1 339 -6.77937 0.33150 1 340 -6.74083 0.26812 No gap Forces in eV/Ang: 0 O 0.00011 0.00608 -0.37198 1 O 0.00012 0.00279 0.47015 2 O -0.45225 -0.00285 -0.66199 3 O 0.45222 -0.00284 -0.66193 4 O 0.00105 -0.02508 -0.23145 5 O 0.00209 -0.04500 0.76177 6 O 0.01781 -0.00902 -0.07880 7 O -0.01818 -0.00903 -0.07887 8 O -0.00382 -0.11150 -0.06732 9 O 0.00174 0.09190 -0.36462 10 O -0.04737 -0.02188 -0.02655 11 O 0.04892 -0.02088 -0.02683 12 O -0.00209 0.19626 -0.08461 13 O 0.44997 -0.85846 -0.50029 14 O -0.00000 0.00301 -0.31435 15 O -0.00002 0.02119 0.41689 16 O -0.45272 -0.00031 -0.65852 17 O 0.45273 -0.00030 -0.65847 18 O 0.00107 -0.03105 0.02328 19 O 0.00225 -0.09590 0.46941 20 O -0.04549 -0.00222 0.00605 21 O 0.04551 -0.00223 0.00612 22 O 0.00028 -0.17545 -0.11792 23 O -0.00132 -0.21293 -0.80340 24 O -0.08807 -0.00578 -0.03379 25 O 0.08784 -0.01116 -0.02895 26 O 0.00071 -0.04663 0.06840 27 O 1.28391 -0.07481 -0.93648 28 O -1.28928 -0.07670 -0.94026 29 O 0.00006 -0.02415 -0.36981 30 O 0.00018 -0.02081 0.41315 31 O -0.44640 0.00330 -0.66487 32 O 0.44643 0.00335 -0.66485 33 O 0.00316 0.00435 0.03504 34 O 0.00399 0.06765 0.67597 35 O 0.02115 0.00126 -0.08249 36 O -0.02129 0.00103 -0.08248 37 O -0.00002 0.20840 -0.00270 38 O -0.02379 -0.19579 -0.60973 39 O -0.05838 0.01713 -0.01581 40 O 0.05929 0.02024 -0.01336 41 O 0.00237 -0.34077 -0.07834 42 O 0.35168 0.64330 -0.36654 43 O -0.35066 0.65094 -0.37201 44 O -0.00008 0.00342 1.44453 45 O -0.00012 -0.00404 1.41696 46 O 0.00016 0.00836 1.40857 47 Ru 0.00006 0.00063 1.64626 48 Ru 0.00015 0.03103 -2.39239 49 Ru -0.00006 -0.02321 -0.08049 50 Ru -0.00012 -0.02553 -0.19342 51 Ru 0.00106 -0.00682 -0.02344 52 Ru 0.00047 0.14443 0.38954 53 Ru 0.00110 -0.16714 0.29573 54 Ru 0.00109 0.01833 0.16777 55 Ru 0.00004 0.00119 1.62703 56 Ru -0.00005 0.01022 -2.32834 57 Ru -0.00004 -0.18014 0.02139 58 Ru -0.00061 0.03243 -0.26123 59 Ru 0.00011 -0.02707 0.01455 60 Ru -0.00093 -0.04920 0.55433 61 Ru -0.00011 0.22562 0.31738 62 Ru 0.00005 -0.00256 1.64751 63 Ru -0.00014 -0.04361 -2.38711 64 Ru -0.00119 0.15763 0.03234 65 Ru -0.00064 0.01282 -0.16704 66 Ru -0.00108 -0.02884 -0.02056 67 Ru 0.00153 -0.14870 0.33535 68 O 0.00392 0.21293 0.07344 69 O -0.45283 -0.86682 -0.50085 70 Ti -0.00322 0.04435 3.65674 71 Ti -0.00221 -0.04294 4.08689 72 Ti 0.00074 0.13373 -0.10253 73 O -0.00283 0.41800 -1.87788 74 O -0.00276 0.55974 -1.73962 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197553 -0.005588 20.142557 ( 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 -0.001789 0.069465 23.418996 ( 0.0000, 0.0000, 0.0000) 9 O 3.197791 -0.023240 22.792274 ( 0.0000, 0.0000, 0.0000) 10 O 1.245908 1.543408 21.431242 ( 0.0000, 0.0000, 0.0000) 11 O 5.149730 1.543514 21.430557 ( 0.0000, 0.0000, 0.0000) 12 O 0.000394 0.029637 26.004310 ( 0.0000, 0.0000, 0.0000) 13 O 4.424196 1.570073 24.753988 ( 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 3.197626 3.075300 20.153941 ( 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 -0.000188 3.106132 23.415538 ( 0.0000, 0.0000, 0.0000) 23 O 3.198653 3.111013 22.617003 ( 0.0000, 0.0000, 0.0000) 24 O 1.253020 4.645291 21.393495 ( 0.0000, 0.0000, 0.0000) 25 O 5.144336 4.645436 21.392356 ( 0.0000, 0.0000, 0.0000) 26 O -0.000090 3.126995 25.759998 ( 0.0000, 0.0000, 0.0000) 27 O 4.436521 4.677937 24.781176 ( 0.0000, 0.0000, 0.0000) 28 O 1.958950 4.678728 24.781065 ( 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 3.197662 6.243804 20.155084 ( 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 0.000259 6.075024 23.389136 ( 0.0000, 0.0000, 0.0000) 38 O 3.202943 6.191586 22.598189 ( 0.0000, 0.0000, 0.0000) 39 O 1.239659 7.766677 21.464992 ( 0.0000, 0.0000, 0.0000) 40 O 5.157303 7.765986 21.463243 ( 0.0000, 0.0000, 0.0000) 41 O -0.001559 6.167015 26.009439 ( 0.0000, 0.0000, 0.0000) 42 O 4.469889 7.704904 24.717510 ( 0.0000, 0.0000, 0.0000) 43 O 1.924587 7.703320 24.717808 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000099 -0.002643 21.488979 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197816 1.503634 21.416516 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196996 0.006206 24.876877 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000575 1.535850 24.743592 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000438 3.096729 21.453384 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198741 4.655629 21.343667 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000014 4.711181 24.779404 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000866 6.196450 21.469238 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198489 7.815111 21.424430 ( 0.0000, 0.0000, 0.0000) 68 O 3.196770 -0.099523 26.552184 ( 0.0000, 0.0000, 0.0000) 69 O 1.969981 1.570467 24.753148 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198105 6.267208 24.592616 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197659 3.161942 24.629223 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000310 7.794013 25.088068 ( 0.0000, 0.0000, 0.0000) 73 O 3.196599 2.905749 26.489236 ( 0.0000, 0.0000, 0.0000) 74 O 3.196657 5.907855 26.495251 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:28:14 -1.75 +inf -540.026119 3 1 iter: 2 00:29:15 -1.51 -2.15 -599.737321 34 1 iter: 3 00:30:16 -1.66 -1.29 -542.313490 37 1 iter: 4 00:31:17 -2.51 -1.88 -539.790243 4 1 iter: 5 00:32:18 -3.14 -2.36 -539.648289 4 1 iter: 6 00:33:20 -3.22 -2.47 -539.486798 3 1 iter: 7 00:34:21 -3.20 -2.79 -539.449446 3 1 iter: 8 00:35:22 -3.60 -3.06 -539.443076 3 1 iter: 9 00:36:23 -3.88 -3.21 -539.493819 3 1 iter: 10 00:37:24 -4.18 -2.66 -539.449302 2 1 iter: 11 00:38:25 -4.30 -3.14 -539.440756 3 1 iter: 12 00:39:27 -4.21 -3.41 -539.440666 3 1 iter: 13 00:40:27 -4.52 -3.51 -539.440642 2 1 iter: 14 00:41:28 -4.93 -3.56 -539.442065 3 1 iter: 15 00:42:29 -5.16 -3.43 -539.440559 2 1 iter: 16 00:43:30 -5.31 -3.41 -539.440025 2 1 iter: 17 00:44:31 -5.22 -3.60 -539.439890 3 1 iter: 18 00:45:32 -5.63 -3.88 -539.439508 2 1 iter: 19 00:46:33 -5.82 -3.83 -539.439512 2 1 iter: 20 00:47:34 -5.96 -3.91 -539.439720 2 1 iter: 21 00:48:36 -6.09 -4.11 -539.439510 2 1 iter: 22 00:49:37 -6.18 -4.17 -539.439493 2 1 iter: 23 00:50:38 -6.29 -4.01 -539.439741 2 1 iter: 24 00:51:39 -6.61 -4.20 -539.439480 2 1 iter: 25 00:52:40 -6.68 -4.32 -539.439548 2 1 iter: 26 00:53:41 -6.49 -4.59 -539.439588 2 1 iter: 27 00:54:42 -7.03 -4.53 -539.439665 2 1 iter: 28 00:55:43 -7.19 -4.30 -539.439527 2 1 iter: 29 00:56:44 -7.33 -4.76 -539.439565 2 1 iter: 30 00:57:46 -7.38 -4.73 -539.439515 2 1 iter: 31 00:58:47 -7.68 -4.97 -539.439523 2 1 Converged after 31 iterations. Dipole moment: (-59.804336, -44.680495, -0.718721) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +428.686870 Potential: -595.387932 External: +0.000000 XC: -397.482316 Entropy (-ST): -1.745232 Local: +25.616472 -------------------------- Free energy: -540.312139 Extrapolated: -539.439523 Dipole-layer corrected work functions: 5.684231, 7.864768 eV Fermi level: -6.77450 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.88349 0.49891 0 338 -6.84045 0.43944 0 339 -6.81583 0.40126 0 340 -6.71244 0.23310 1 337 -6.84772 0.45019 1 338 -6.81820 0.40502 1 339 -6.77329 0.33132 1 340 -6.73259 0.26449 No gap Forces in eV/Ang: 0 O 0.00011 0.00573 -0.37059 1 O 0.00013 0.00355 0.46323 2 O -0.45287 -0.00352 -0.66146 3 O 0.45283 -0.00351 -0.66140 4 O 0.00099 -0.01751 -0.20833 5 O 0.00212 -0.04599 0.76038 6 O 0.01827 -0.00690 -0.08312 7 O -0.01861 -0.00691 -0.08313 8 O -0.00336 -0.09907 -0.06084 9 O 0.00172 0.08590 -0.33859 10 O -0.04877 -0.02696 -0.02585 11 O 0.05007 -0.02599 -0.02591 12 O -0.00211 0.16983 -0.05781 13 O 0.44289 -0.86215 -0.53017 14 O 0.00000 0.00297 -0.31294 15 O -0.00001 0.02182 0.41949 16 O -0.45324 -0.00032 -0.65668 17 O 0.45326 -0.00031 -0.65663 18 O 0.00105 -0.00982 0.03893 19 O 0.00225 -0.09757 0.46927 20 O -0.04976 -0.00230 0.00649 21 O 0.04979 -0.00231 0.00658 22 O 0.00024 -0.17245 -0.11009 23 O -0.00203 -0.18066 -0.72156 24 O -0.10193 -0.00905 -0.02647 25 O 0.10396 -0.01324 -0.02193 26 O 0.00069 -0.05205 0.07504 27 O 1.14837 -0.05686 -0.91929 28 O -1.15245 -0.05656 -0.91996 29 O 0.00005 -0.02453 -0.36820 30 O 0.00019 -0.02170 0.41594 31 O -0.44719 0.00407 -0.66439 32 O 0.44721 0.00412 -0.66437 33 O 0.00295 -0.01582 0.05078 34 O 0.00391 0.06986 0.67569 35 O 0.02151 -0.00132 -0.08775 36 O -0.02165 -0.00157 -0.08772 37 O -0.00019 0.21636 0.01009 38 O -0.03189 -0.14804 -0.53092 39 O -0.05700 0.01746 -0.01368 40 O 0.05727 0.02038 -0.01095 41 O 0.00246 -0.30016 -0.04797 42 O 0.36623 0.67823 -0.36738 43 O -0.36217 0.68408 -0.37596 44 O -0.00007 0.00348 1.44644 45 O -0.00012 -0.00484 1.41355 46 O 0.00017 0.00936 1.40598 47 Ru 0.00006 0.00033 1.64918 48 Ru 0.00016 0.03604 -2.39507 49 Ru -0.00006 -0.02572 -0.06976 50 Ru -0.00013 -0.02399 -0.19418 51 Ru 0.00104 -0.01016 -0.03978 52 Ru 0.00046 0.13371 0.39496 53 Ru 0.00089 -0.16837 0.25745 54 Ru 0.00051 -0.01717 0.07016 55 Ru 0.00004 0.00059 1.62971 56 Ru -0.00007 0.00940 -2.33053 57 Ru -0.00006 -0.18763 0.02894 58 Ru -0.00061 0.03208 -0.26030 59 Ru 0.00032 -0.02944 0.00585 60 Ru -0.00110 -0.05437 0.60336 61 Ru -0.00032 0.19793 0.20913 62 Ru 0.00005 -0.00179 1.65041 63 Ru -0.00015 -0.04803 -2.39039 64 Ru -0.00118 0.16512 0.04508 65 Ru -0.00066 0.01282 -0.16652 66 Ru -0.00066 -0.02220 -0.02600 67 Ru 0.00111 -0.16702 0.35059 68 O 0.00307 0.19704 0.09777 69 O -0.44453 -0.86735 -0.53536 70 Ti -0.00326 -0.07925 3.46168 71 Ti -0.00235 -0.12902 4.04736 72 Ti 0.00069 0.14458 -0.11213 73 O 0.00481 0.42536 -1.82289 74 O 0.00215 0.65881 -1.73891 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197563 -0.005736 20.140513 ( 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 -0.001821 0.068512 23.418483 ( 0.0000, 0.0000, 0.0000) 9 O 3.197809 -0.022413 22.789025 ( 0.0000, 0.0000, 0.0000) 10 O 1.245398 1.543106 21.430974 ( 0.0000, 0.0000, 0.0000) 11 O 5.150252 1.543222 21.430290 ( 0.0000, 0.0000, 0.0000) 12 O 0.000372 0.031160 26.003880 ( 0.0000, 0.0000, 0.0000) 13 O 4.428531 1.561422 24.748568 ( 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 3.197636 3.075301 20.154402 ( 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 -0.000185 3.104428 23.414499 ( 0.0000, 0.0000, 0.0000) 23 O 3.198628 3.109334 22.610620 ( 0.0000, 0.0000, 0.0000) 24 O 1.251910 4.645186 21.393245 ( 0.0000, 0.0000, 0.0000) 25 O 5.145478 4.645294 21.392150 ( 0.0000, 0.0000, 0.0000) 26 O -0.000083 3.126454 25.760903 ( 0.0000, 0.0000, 0.0000) 27 O 4.447460 4.677425 24.771983 ( 0.0000, 0.0000, 0.0000) 28 O 1.947971 4.678222 24.771870 ( 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 3.197691 6.243571 20.155662 ( 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 0.000256 6.077246 23.389393 ( 0.0000, 0.0000, 0.0000) 38 O 3.202581 6.190342 22.593738 ( 0.0000, 0.0000, 0.0000) 39 O 1.239087 7.766858 21.464861 ( 0.0000, 0.0000, 0.0000) 40 O 5.157875 7.766195 21.463141 ( 0.0000, 0.0000, 0.0000) 41 O -0.001533 6.164276 26.009181 ( 0.0000, 0.0000, 0.0000) 42 O 4.473602 7.711833 24.713803 ( 0.0000, 0.0000, 0.0000) 43 O 1.920927 7.710300 24.714001 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000109 -0.002752 21.488476 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197821 1.504985 21.420600 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197004 0.004617 24.878878 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000573 1.535485 24.743651 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000442 3.096412 21.453423 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198730 4.654974 21.350118 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000019 4.712973 24.780726 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000861 6.196247 21.468919 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198498 7.813304 21.428070 ( 0.0000, 0.0000, 0.0000) 68 O 3.196800 -0.097637 26.553636 ( 0.0000, 0.0000, 0.0000) 69 O 1.965626 1.561769 24.747663 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198075 6.265846 24.626590 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197635 3.160168 24.669184 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000305 7.795577 25.086862 ( 0.0000, 0.0000, 0.0000) 73 O 3.196664 2.910139 26.470662 ( 0.0000, 0.0000, 0.0000) 74 O 3.196685 5.915057 26.477295 ( 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 01:01:14 -1.77 +inf -541.013193 3 1 iter: 2 01:02:15 -1.25 -2.02 -641.150529 37 1 iter: 3 01:03:17 -1.44 -1.15 -543.496344 37 1 iter: 4 01:04:18 -2.29 -1.82 -541.138136 3 1 iter: 5 01:05:19 -2.81 -2.05 -540.283542 4 1 iter: 6 01:06:20 -3.06 -2.36 -539.985096 4 1 iter: 7 01:07:21 -2.78 -2.69 -539.906092 3 1 iter: 8 01:08:22 -3.24 -3.04 -539.904112 3 1 iter: 9 01:09:23 -3.52 -3.16 -539.919321 2 1 iter: 10 01:10:24 -3.97 -2.84 -539.905153 3 1 iter: 11 01:11:25 -4.20 -3.25 -539.903066 2 1 iter: 12 01:12:26 -4.30 -3.36 -539.901473 3 1 iter: 13 01:13:27 -4.23 -3.28 -539.901059 3 1 iter: 14 01:14:27 -4.66 -3.45 -539.901568 2 1 iter: 15 01:15:28 -4.99 -3.51 -539.900122 2 1 iter: 16 01:16:30 -5.22 -3.69 -539.899548 3 1 iter: 17 01:17:31 -5.23 -3.62 -539.899715 2 1 iter: 18 01:18:31 -5.44 -3.99 -539.899441 2 1 iter: 19 01:19:32 -5.91 -4.10 -539.899519 3 1 iter: 20 01:20:32 -5.90 -3.80 -539.899475 2 1 iter: 21 01:21:33 -6.29 -4.21 -539.899528 2 1 iter: 22 01:22:34 -6.26 -4.28 -539.899389 2 1 iter: 23 01:23:40 -6.50 -4.08 -539.899552 2 1 iter: 24 01:24:42 -6.90 -4.37 -539.899692 2 1 iter: 25 01:25:43 -7.09 -4.33 -539.899503 2 1 iter: 26 01:26:44 -7.25 -4.47 -539.899463 2 1 iter: 27 01:27:46 -7.66 -4.64 -539.899488 2 1 Converged after 27 iterations. Dipole moment: (-59.803743, -44.861161, -0.715157) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.742218 Potential: -596.305336 External: +0.000000 XC: -398.100362 Entropy (-ST): -1.714504 Local: +25.621244 -------------------------- Free energy: -540.756740 Extrapolated: -539.899488 Dipole-layer corrected work functions: 5.684494, 7.854219 eV Fermi level: -6.76936 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.87741 0.49773 0 338 -6.82754 0.42766 0 339 -6.80768 0.39644 0 340 -6.70275 0.22625 1 337 -6.84853 0.45880 1 338 -6.81347 0.40569 1 339 -6.76797 0.33103 1 340 -6.72562 0.26158 No gap Forces in eV/Ang: 0 O 0.00011 0.00539 -0.37102 1 O 0.00013 0.00433 0.45804 2 O -0.45316 -0.00384 -0.66193 3 O 0.45312 -0.00383 -0.66187 4 O 0.00098 -0.01449 -0.19168 5 O 0.00215 -0.04678 0.75885 6 O 0.01883 -0.00449 -0.08650 7 O -0.01913 -0.00449 -0.08646 8 O -0.00267 -0.08714 -0.06474 9 O 0.00166 0.08672 -0.32239 10 O -0.04903 -0.02988 -0.02411 11 O 0.05013 -0.02888 -0.02400 12 O -0.00194 0.16143 -0.04067 13 O 0.42410 -0.87435 -0.56085 14 O 0.00001 0.00310 -0.31334 15 O -0.00000 0.02264 0.42408 16 O -0.45324 -0.00032 -0.65579 17 O 0.45326 -0.00031 -0.65576 18 O 0.00111 0.00681 0.05312 19 O 0.00225 -0.09926 0.46731 20 O -0.05331 -0.00229 0.00691 21 O 0.05334 -0.00229 0.00701 22 O 0.00008 -0.17491 -0.11214 23 O -0.00100 -0.15882 -0.72314 24 O -0.11453 -0.01173 -0.01732 25 O 0.11860 -0.01483 -0.01310 26 O 0.00061 -0.05939 0.06719 27 O 1.08004 -0.06744 -0.91239 28 O -1.08489 -0.06540 -0.91319 29 O 0.00005 -0.02504 -0.36840 30 O 0.00020 -0.02262 0.42095 31 O -0.44758 0.00441 -0.66491 32 O 0.44760 0.00445 -0.66489 33 O 0.00275 -0.03088 0.06197 34 O 0.00385 0.07104 0.67517 35 O 0.02215 -0.00407 -0.09166 36 O -0.02229 -0.00433 -0.09162 37 O -0.00029 0.22339 0.01457 38 O -0.03430 -0.10889 -0.54581 39 O -0.05492 0.01685 -0.01160 40 O 0.05441 0.01945 -0.00849 41 O 0.00270 -0.28128 -0.03457 42 O 0.35262 0.71384 -0.37239 43 O -0.35121 0.71945 -0.38059 44 O -0.00006 0.00360 1.45012 45 O -0.00011 -0.00530 1.41252 46 O 0.00018 0.00987 1.40570 47 Ru 0.00006 0.00010 1.64769 48 Ru 0.00015 0.04124 -2.39634 49 Ru -0.00008 -0.02785 -0.05545 50 Ru -0.00016 -0.02204 -0.19386 51 Ru 0.00098 -0.01382 -0.05083 52 Ru 0.00043 0.12413 0.39179 53 Ru 0.00093 -0.17716 0.23731 54 Ru 0.00009 -0.05326 -0.01044 55 Ru 0.00004 0.00047 1.62787 56 Ru -0.00009 0.00878 -2.33290 57 Ru -0.00007 -0.19433 0.03996 58 Ru -0.00062 0.03168 -0.25808 59 Ru 0.00056 -0.03080 -0.00185 60 Ru -0.00127 -0.05839 0.61533 61 Ru -0.00056 0.17951 0.12970 62 Ru 0.00005 -0.00146 1.64864 63 Ru -0.00017 -0.05280 -2.39231 64 Ru -0.00115 0.17159 0.06118 65 Ru -0.00067 0.01242 -0.16545 66 Ru -0.00015 -0.01534 -0.02636 67 Ru 0.00052 -0.16955 0.35022 68 O 0.00210 0.18339 0.10419 69 O -0.41736 -0.87786 -0.56254 70 Ti -0.00346 -0.18705 3.45072 71 Ti -0.00256 -0.10391 3.74487 72 Ti 0.00071 0.15127 -0.12401 73 O -0.00244 0.41980 -1.55179 74 O -0.00207 0.74032 -1.65834 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197573 -0.005865 20.138473 ( 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 -0.001848 0.067617 23.417849 ( 0.0000, 0.0000, 0.0000) 9 O 3.197827 -0.021481 22.785639 ( 0.0000, 0.0000, 0.0000) 10 O 1.244835 1.542740 21.430703 ( 0.0000, 0.0000, 0.0000) 11 O 5.150826 1.542866 21.430022 ( 0.0000, 0.0000, 0.0000) 12 O 0.000351 0.032755 26.003613 ( 0.0000, 0.0000, 0.0000) 13 O 4.433057 1.551708 24.742182 ( 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 3.197648 3.075510 20.155091 ( 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 -0.000184 3.102510 23.413313 ( 0.0000, 0.0000, 0.0000) 23 O 3.198617 3.107758 22.603433 ( 0.0000, 0.0000, 0.0000) 24 O 1.250526 4.645037 21.393092 ( 0.0000, 0.0000, 0.0000) 25 O 5.146922 4.645119 21.392041 ( 0.0000, 0.0000, 0.0000) 26 O -0.000076 3.125759 25.761773 ( 0.0000, 0.0000, 0.0000) 27 O 4.458695 4.676702 24.761935 ( 0.0000, 0.0000, 0.0000) 28 O 1.936682 4.677530 24.761817 ( 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 3.197720 6.243124 20.156437 ( 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 0.000252 6.079784 23.389717 ( 0.0000, 0.0000, 0.0000) 38 O 3.202159 6.189463 22.588482 ( 0.0000, 0.0000, 0.0000) 39 O 1.238485 7.767047 21.464744 ( 0.0000, 0.0000, 0.0000) 40 O 5.158468 7.766413 21.463061 ( 0.0000, 0.0000, 0.0000) 41 O -0.001501 6.161469 26.009044 ( 0.0000, 0.0000, 0.0000) 42 O 4.477488 7.719942 24.709655 ( 0.0000, 0.0000, 0.0000) 43 O 1.917059 7.718466 24.709752 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000120 -0.002918 21.487790 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197826 1.506341 21.425043 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197014 0.002739 24.880858 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000575 1.534622 24.742719 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000449 3.096048 21.453367 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198715 4.654213 21.357319 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000026 4.714726 24.781220 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000863 6.196110 21.468573 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198501 7.811306 21.432057 ( 0.0000, 0.0000, 0.0000) 68 O 3.196820 -0.095733 26.555296 ( 0.0000, 0.0000, 0.0000) 69 O 1.961198 1.552025 24.741257 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198039 6.262943 24.664052 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197606 3.158673 24.709156 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000297 7.797381 25.085380 ( 0.0000, 0.0000, 0.0000) 73 O 3.196629 2.914874 26.454026 ( 0.0000, 0.0000, 0.0000) 74 O 3.196656 5.924006 26.458737 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:30:13 -1.71 +inf -541.374172 3 1 iter: 2 01:31:14 -1.32 -2.04 -631.220943 36 1 iter: 3 01:32:15 -1.52 -1.20 -541.985849 35 1 iter: 4 01:33:16 -2.38 -1.98 -541.233917 3 1 iter: 5 01:34:17 -2.97 -2.12 -540.646000 4 1 iter: 6 01:35:18 -3.20 -2.37 -540.418108 3 1 iter: 7 01:36:19 -3.01 -2.68 -540.350713 3 1 iter: 8 01:37:20 -3.59 -3.07 -540.349919 3 1 iter: 9 01:38:21 -3.76 -3.21 -540.365524 3 1 iter: 10 01:39:22 -4.20 -2.86 -540.351581 3 1 iter: 11 01:40:23 -4.16 -3.24 -540.346769 3 1 iter: 12 01:41:24 -4.15 -3.40 -540.346193 3 1 iter: 13 01:42:25 -4.41 -3.52 -540.345482 2 1 iter: 14 01:43:26 -4.83 -3.64 -540.346346 3 1 iter: 15 01:44:27 -5.04 -3.45 -540.346611 3 1 iter: 16 01:45:28 -5.43 -3.32 -540.345395 3 1 iter: 17 01:46:29 -5.46 -3.69 -540.344947 3 1 iter: 18 01:47:30 -5.38 -3.83 -540.344662 2 1 iter: 19 01:48:31 -5.40 -3.90 -540.344699 2 1 iter: 20 01:49:31 -5.67 -4.07 -540.344629 2 1 iter: 21 01:50:31 -5.82 -4.08 -540.344715 2 1 iter: 22 01:51:32 -5.93 -3.98 -540.345197 3 1 iter: 23 01:52:33 -6.07 -3.89 -540.344800 3 1 iter: 24 01:53:34 -6.36 -4.30 -540.344726 2 1 iter: 25 01:54:36 -6.57 -4.24 -540.344792 2 1 iter: 26 01:55:37 -6.76 -4.53 -540.344698 2 1 iter: 27 01:56:37 -7.07 -4.59 -540.344724 2 1 iter: 28 01:57:38 -7.19 -4.68 -540.344716 2 1 iter: 29 01:58:39 -7.59 -4.83 -540.344701 2 1 Converged after 29 iterations. Dipole moment: (-59.803352, -45.045323, -0.712071) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.607127 Potential: -597.821333 External: +0.000000 XC: -398.909048 Entropy (-ST): -1.684183 Local: +25.620644 -------------------------- Free energy: -541.186793 Extrapolated: -540.344701 Dipole-layer corrected work functions: 5.685018, 7.845379 eV Fermi level: -6.76520 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.87092 0.49478 0 338 -6.81761 0.41873 0 339 -6.79864 0.38856 0 340 -6.69667 0.22338 1 337 -6.85293 0.47084 1 338 -6.80590 0.40025 1 339 -6.76298 0.32964 1 340 -6.72003 0.25931 No gap Forces in eV/Ang: 0 O 0.00011 0.00507 -0.37157 1 O 0.00014 0.00515 0.45439 2 O -0.45388 -0.00434 -0.66178 3 O 0.45384 -0.00433 -0.66172 4 O 0.00106 -0.01031 -0.15636 5 O 0.00216 -0.04703 0.75484 6 O 0.01904 -0.00162 -0.09139 7 O -0.01929 -0.00162 -0.09128 8 O -0.00156 -0.07197 -0.07811 9 O 0.00153 0.08580 -0.29324 10 O -0.04771 -0.03308 -0.02286 11 O 0.04866 -0.03212 -0.02259 12 O -0.00166 0.15286 -0.02677 13 O 0.34194 -0.86557 -0.54354 14 O 0.00001 0.00312 -0.31380 15 O 0.00001 0.02287 0.42998 16 O -0.45373 -0.00048 -0.65425 17 O 0.45376 -0.00047 -0.65422 18 O 0.00117 0.02552 0.05641 19 O 0.00226 -0.10161 0.46278 20 O -0.05773 -0.00235 0.00638 21 O 0.05775 -0.00234 0.00649 22 O -0.00013 -0.17539 -0.11065 23 O -0.00167 -0.13879 -0.68944 24 O -0.12682 -0.01433 -0.00691 25 O 0.13117 -0.01565 -0.00366 26 O 0.00063 -0.07208 0.04692 27 O 0.98910 -0.04188 -0.91901 28 O -0.99468 -0.04225 -0.92145 29 O 0.00005 -0.02532 -0.36844 30 O 0.00020 -0.02261 0.42812 31 O -0.44837 0.00504 -0.66472 32 O 0.44838 0.00508 -0.66471 33 O 0.00253 -0.05255 0.06559 34 O 0.00380 0.07180 0.67200 35 O 0.02255 -0.00702 -0.09690 36 O -0.02269 -0.00730 -0.09684 37 O -0.00069 0.23035 0.01242 38 O -0.03368 -0.06549 -0.54006 39 O -0.05243 0.01717 -0.01045 40 O 0.05101 0.01921 -0.00684 41 O 0.00287 -0.25298 -0.02975 42 O 0.31244 0.70635 -0.35498 43 O -0.31111 0.71330 -0.36377 44 O -0.00005 0.00395 1.45473 45 O -0.00009 -0.00646 1.41186 46 O 0.00018 0.01070 1.40562 47 Ru 0.00006 -0.00005 1.64891 48 Ru 0.00015 0.04598 -2.40034 49 Ru -0.00010 -0.02897 -0.04401 50 Ru -0.00018 -0.02028 -0.19517 51 Ru 0.00086 -0.01807 -0.06075 52 Ru 0.00047 0.08918 0.36255 53 Ru 0.00138 -0.19420 0.23959 54 Ru 0.00042 -0.07690 -0.07279 55 Ru 0.00004 -0.00021 1.62863 56 Ru -0.00010 0.00847 -2.33834 57 Ru -0.00010 -0.20062 0.05249 58 Ru -0.00064 0.03138 -0.25686 59 Ru 0.00084 -0.03331 -0.01558 60 Ru -0.00116 -0.04049 0.58975 61 Ru -0.00076 0.15532 0.06860 62 Ru 0.00005 -0.00058 1.64931 63 Ru -0.00018 -0.05746 -2.39694 64 Ru -0.00109 0.17618 0.07838 65 Ru -0.00069 0.01219 -0.16697 66 Ru 0.00018 -0.00688 -0.02225 67 Ru 0.00006 -0.15944 0.34222 68 O 0.00081 0.16886 0.09856 69 O -0.33031 -0.86932 -0.54108 70 Ti -0.00191 -0.16724 3.13179 71 Ti -0.00221 -0.21195 3.17684 72 Ti 0.00063 0.15238 -0.12255 73 O 0.00276 0.36915 -1.00719 74 O -0.00617 0.78012 -1.47465 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197587 -0.005968 20.136522 ( 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 -0.001864 0.066746 23.416902 ( 0.0000, 0.0000, 0.0000) 9 O 3.197847 -0.020382 22.782010 ( 0.0000, 0.0000, 0.0000) 10 O 1.244184 1.542262 21.430393 ( 0.0000, 0.0000, 0.0000) 11 O 5.151488 1.542401 21.429716 ( 0.0000, 0.0000, 0.0000) 12 O 0.000329 0.034551 26.003455 ( 0.0000, 0.0000, 0.0000) 13 O 4.437201 1.540309 24.734926 ( 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 3.197664 3.075996 20.155915 ( 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 -0.000186 3.100222 23.411928 ( 0.0000, 0.0000, 0.0000) 23 O 3.198594 3.106110 22.595445 ( 0.0000, 0.0000, 0.0000) 24 O 1.248721 4.644828 21.393040 ( 0.0000, 0.0000, 0.0000) 25 O 5.148797 4.644902 21.392028 ( 0.0000, 0.0000, 0.0000) 26 O -0.000068 3.124756 25.762541 ( 0.0000, 0.0000, 0.0000) 27 O 4.470906 4.676255 24.749846 ( 0.0000, 0.0000, 0.0000) 28 O 1.924396 4.677075 24.749695 ( 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 3.197751 6.242309 20.157376 ( 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 0.000241 6.082900 23.390072 ( 0.0000, 0.0000, 0.0000) 38 O 3.201672 6.188961 22.582394 ( 0.0000, 0.0000, 0.0000) 39 O 1.237798 7.767281 21.464614 ( 0.0000, 0.0000, 0.0000) 40 O 5.159130 7.766672 21.462981 ( 0.0000, 0.0000, 0.0000) 41 O -0.001461 6.158508 26.008926 ( 0.0000, 0.0000, 0.0000) 42 O 4.481504 7.729371 24.704992 ( 0.0000, 0.0000, 0.0000) 43 O 1.913065 7.727990 24.704963 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000131 -0.003169 21.486849 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197832 1.507454 21.429902 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197033 0.000282 24.883280 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000571 1.533337 24.740859 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000462 3.095577 21.453117 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198700 4.653581 21.365466 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000038 4.716484 24.781066 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000867 6.196053 21.468222 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198499 7.809093 21.436681 ( 0.0000, 0.0000, 0.0000) 68 O 3.196827 -0.093644 26.557199 ( 0.0000, 0.0000, 0.0000) 69 O 1.957228 1.540581 24.734041 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198020 6.260069 24.703949 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197577 3.155240 24.748761 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000290 7.799541 25.083664 ( 0.0000, 0.0000, 0.0000) 73 O 3.196675 2.919751 26.441947 ( 0.0000, 0.0000, 0.0000) 74 O 3.196563 5.935037 26.439283 ( 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 02:01:03 -1.66 +inf -542.708696 3 1 iter: 2 02:02:04 -1.03 -1.91 -696.284435 35 1 iter: 3 02:03:05 -1.36 -1.05 -541.008955 37 1 iter: 4 02:04:06 -2.20 -2.42 -540.834518 3 1 iter: 5 02:05:07 -2.58 -2.62 -540.771570 3 1 iter: 6 02:06:08 -3.00 -2.88 -540.759273 3 1 iter: 7 02:07:09 -3.07 -2.96 -540.744852 3 1 iter: 8 02:08:10 -3.62 -3.15 -540.745943 3 1 iter: 9 02:09:11 -3.56 -3.19 -540.765077 3 1 iter: 10 02:10:12 -3.90 -2.86 -540.747082 2 1 iter: 11 02:11:13 -4.16 -3.12 -540.745107 2 1 iter: 12 02:12:14 -4.22 -3.21 -540.744280 3 1 iter: 13 02:13:15 -4.61 -3.29 -540.741205 3 1 iter: 14 02:14:17 -5.00 -3.70 -540.741263 3 1 iter: 15 02:15:17 -5.22 -3.74 -540.740956 3 1 iter: 16 02:16:18 -5.45 -3.81 -540.740698 2 1 iter: 17 02:17:20 -5.82 -3.85 -540.740639 2 1 iter: 18 02:18:20 -6.10 -3.94 -540.740843 2 1 iter: 19 02:19:22 -6.07 -3.87 -540.740746 2 1 iter: 20 02:20:21 -6.24 -3.80 -540.740619 2 1 iter: 21 02:21:22 -6.58 -4.04 -540.740572 2 1 iter: 22 02:22:23 -6.70 -4.32 -540.740590 2 1 iter: 23 02:23:24 -6.91 -4.48 -540.740621 2 1 iter: 24 02:24:26 -6.63 -4.53 -540.740699 2 1 iter: 25 02:25:27 -6.78 -4.47 -540.740668 2 1 iter: 26 02:26:28 -7.26 -4.51 -540.740691 2 1 iter: 27 02:27:29 -7.38 -4.92 -540.740690 2 1 iter: 28 02:28:30 -7.31 -5.01 -540.740701 2 1 iter: 29 02:29:31 -7.89 -4.90 -540.740697 2 1 Converged after 29 iterations. Dipole moment: (-59.803423, -45.238618, -0.706981) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.526373 Potential: -600.117527 External: +0.000000 XC: -399.936802 Entropy (-ST): -1.658091 Local: +25.616305 -------------------------- Free energy: -541.569742 Extrapolated: -540.740697 Dipole-layer corrected work functions: 5.685278, 7.830197 eV Fermi level: -6.75774 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.86076 0.49131 0 338 -6.80687 0.41360 0 339 -6.78496 0.37842 0 340 -6.68914 0.22329 1 337 -6.85348 0.48173 1 338 -6.79331 0.39201 1 339 -6.75442 0.32780 1 340 -6.71174 0.25800 No gap Forces in eV/Ang: 0 O 0.00011 0.00468 -0.37151 1 O 0.00014 0.00574 0.45291 2 O -0.45466 -0.00456 -0.66145 3 O 0.45461 -0.00455 -0.66139 4 O 0.00112 -0.00890 -0.10903 5 O 0.00215 -0.04684 0.75006 6 O 0.01963 0.00173 -0.09559 7 O -0.01983 0.00174 -0.09542 8 O -0.00003 -0.05432 -0.09857 9 O 0.00152 0.07257 -0.24978 10 O -0.04244 -0.03410 -0.02144 11 O 0.04329 -0.03323 -0.02110 12 O -0.00128 0.14275 -0.01629 13 O 0.27470 -0.80105 -0.49410 14 O 0.00002 0.00338 -0.31397 15 O 0.00002 0.02341 0.43790 16 O -0.45418 -0.00051 -0.65249 17 O 0.45421 -0.00050 -0.65247 18 O 0.00125 0.04380 0.05753 19 O 0.00228 -0.10452 0.45652 20 O -0.06159 -0.00249 0.00577 21 O 0.06162 -0.00246 0.00590 22 O -0.00027 -0.17778 -0.11087 23 O -0.00558 -0.11976 -0.66979 24 O -0.13389 -0.01528 0.00453 25 O 0.13682 -0.01478 0.00631 26 O 0.00063 -0.09297 0.01845 27 O 0.83377 -0.05226 -0.86441 28 O -0.83576 -0.05529 -0.86621 29 O 0.00006 -0.02547 -0.36844 30 O 0.00020 -0.02211 0.43805 31 O -0.44916 0.00520 -0.66429 32 O 0.44917 0.00524 -0.66429 33 O 0.00225 -0.07463 0.06743 34 O 0.00376 0.07207 0.66855 35 O 0.02324 -0.01041 -0.10113 36 O -0.02338 -0.01071 -0.10104 37 O -0.00123 0.23886 0.00433 38 O -0.03053 -0.02339 -0.53011 39 O -0.04712 0.01564 -0.01031 40 O 0.04483 0.01710 -0.00626 41 O 0.00219 -0.21721 -0.03188 42 O 0.28943 0.70322 -0.32584 43 O -0.28507 0.71070 -0.33204 44 O -0.00004 0.00394 1.45903 45 O -0.00007 -0.00696 1.41092 46 O 0.00018 0.01115 1.40505 47 Ru 0.00006 -0.00053 1.65002 48 Ru 0.00014 0.05078 -2.40276 49 Ru -0.00012 -0.02988 -0.02954 50 Ru -0.00021 -0.01815 -0.19560 51 Ru 0.00070 -0.02292 -0.07012 52 Ru 0.00050 0.04018 0.30417 53 Ru 0.00185 -0.20934 0.23516 54 Ru 0.00112 -0.09248 -0.12399 55 Ru 0.00004 -0.00024 1.62935 56 Ru -0.00011 0.00883 -2.34403 57 Ru -0.00012 -0.20565 0.07012 58 Ru -0.00068 0.03158 -0.25440 59 Ru 0.00106 -0.03689 -0.03208 60 Ru -0.00096 -0.01908 0.51450 61 Ru -0.00092 0.12763 0.00687 62 Ru 0.00005 0.00005 1.65005 63 Ru -0.00018 -0.06290 -2.40055 64 Ru -0.00101 0.17893 0.09917 65 Ru -0.00070 0.01096 -0.16856 66 Ru 0.00044 0.00331 -0.01562 67 Ru -0.00033 -0.13239 0.31152 68 O -0.00028 0.15233 0.10536 69 O -0.27667 -0.80782 -0.49619 70 Ti -0.00275 -0.19344 2.49782 71 Ti -0.00191 -0.14449 2.42365 72 Ti 0.00073 0.15137 -0.12026 73 O 0.00379 0.29927 -0.19868 74 O 0.00261 0.73494 -0.80781 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197604 -0.006091 20.134711 ( 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 -0.001864 0.065884 23.415520 ( 0.0000, 0.0000, 0.0000) 9 O 3.197872 -0.019248 22.778180 ( 0.0000, 0.0000, 0.0000) 10 O 1.243448 1.541658 21.430013 ( 0.0000, 0.0000, 0.0000) 11 O 5.152238 1.541809 21.429342 ( 0.0000, 0.0000, 0.0000) 12 O 0.000306 0.036561 26.003404 ( 0.0000, 0.0000, 0.0000) 13 O 4.441359 1.527321 24.726823 ( 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 3.197683 3.076825 20.156913 ( 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 -0.000190 3.097381 23.410256 ( 0.0000, 0.0000, 0.0000) 23 O 3.198500 3.104271 22.586421 ( 0.0000, 0.0000, 0.0000) 24 O 1.246402 4.644565 21.393100 ( 0.0000, 0.0000, 0.0000) 25 O 5.151176 4.644654 21.392113 ( 0.0000, 0.0000, 0.0000) 26 O -0.000057 3.123227 25.763239 ( 0.0000, 0.0000, 0.0000) 27 O 4.483768 4.675518 24.735779 ( 0.0000, 0.0000, 0.0000) 28 O 1.911502 4.676280 24.735597 ( 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 3.197786 6.241036 20.158531 ( 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 0.000220 6.086875 23.390486 ( 0.0000, 0.0000, 0.0000) 38 O 3.201105 6.188873 22.575693 ( 0.0000, 0.0000, 0.0000) 39 O 1.237021 7.767550 21.464445 ( 0.0000, 0.0000, 0.0000) 40 O 5.159868 7.766967 21.462879 ( 0.0000, 0.0000, 0.0000) 41 O -0.001422 6.155442 26.008819 ( 0.0000, 0.0000, 0.0000) 42 O 4.486185 7.740852 24.699651 ( 0.0000, 0.0000, 0.0000) 43 O 1.908469 7.739598 24.699507 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000142 -0.003529 21.485542 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197840 1.508195 21.435135 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197064 -0.002834 24.885901 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000555 1.531592 24.737801 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000479 3.094935 21.452605 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198686 4.653027 21.374559 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000054 4.718213 24.779837 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000875 6.196103 21.467846 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198493 7.806712 21.441979 ( 0.0000, 0.0000, 0.0000) 68 O 3.196826 -0.091283 26.559952 ( 0.0000, 0.0000, 0.0000) 69 O 1.953026 1.527476 24.725903 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197983 6.256209 24.743762 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197547 3.152113 24.787196 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000281 7.802252 25.081566 ( 0.0000, 0.0000, 0.0000) 73 O 3.196742 2.924877 26.437696 ( 0.0000, 0.0000, 0.0000) 74 O 3.196597 5.947835 26.424906 ( 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 02:31:46 -1.64 +inf -542.815997 3 1 iter: 2 02:32:47 -1.18 -1.95 -668.577676 35 1 iter: 3 02:33:48 -1.48 -1.12 -542.022569 35 1 iter: 4 02:34:50 -2.13 -2.08 -541.158632 3 1 iter: 5 02:35:51 -2.56 -2.51 -541.064193 4 1 iter: 6 02:36:52 -3.22 -2.97 -541.051863 3 1 iter: 7 02:37:53 -3.36 -3.08 -541.047358 3 1 iter: 8 02:38:54 -3.71 -3.16 -541.046085 2 1 iter: 9 02:39:55 -4.00 -3.19 -541.072114 3 1 iter: 10 02:40:56 -4.12 -2.78 -541.041642 3 1 iter: 11 02:41:56 -4.15 -3.36 -541.042207 3 1 iter: 12 02:42:57 -4.35 -3.33 -541.040635 3 1 iter: 13 02:43:58 -4.62 -3.37 -541.040326 3 1 iter: 14 02:44:59 -4.83 -3.44 -541.039796 2 1 iter: 15 02:46:00 -5.21 -3.74 -541.039668 2 1 iter: 16 02:47:01 -5.36 -3.54 -541.039653 2 1 iter: 17 02:48:02 -5.64 -3.77 -541.040033 3 1 iter: 18 02:49:03 -5.77 -3.78 -541.039277 3 1 iter: 19 02:50:04 -5.75 -3.96 -541.039297 2 1 iter: 20 02:51:05 -5.75 -3.97 -541.039558 2 1 iter: 21 02:52:06 -5.88 -4.00 -541.039317 2 1 iter: 22 02:53:07 -6.18 -4.16 -541.039352 2 1 iter: 23 02:54:08 -6.18 -4.22 -541.039962 3 1 iter: 24 02:55:09 -6.37 -3.91 -541.039432 3 1 iter: 25 02:56:10 -6.46 -4.33 -541.039418 2 1 iter: 26 02:57:11 -6.68 -4.45 -541.039533 2 1 iter: 27 02:58:12 -7.02 -4.37 -541.039482 2 1 iter: 28 02:59:13 -7.14 -4.55 -541.039433 2 1 iter: 29 03:00:14 -7.30 -4.71 -541.039526 2 1 iter: 30 03:01:15 -7.29 -4.54 -541.039433 2 1 iter: 31 03:02:16 -7.54 -4.78 -541.039413 2 1 Converged after 31 iterations. Dipole moment: (-59.803739, -45.423456, -0.699180) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +437.762976 Potential: -602.582273 External: +0.000000 XC: -401.005818 Entropy (-ST): -1.642992 Local: +25.607198 -------------------------- Free energy: -541.860909 Extrapolated: -541.039413 Dipole-layer corrected work functions: 5.685858, 7.807110 eV Fermi level: -6.74648 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.84694 0.48797 0 338 -6.79527 0.41307 0 339 -6.76647 0.36653 0 340 -6.67902 0.22498 1 337 -6.84687 0.48788 1 338 -6.77663 0.38320 1 339 -6.74151 0.32505 1 340 -6.70045 0.25794 No gap Forces in eV/Ang: 0 O 0.00011 0.00455 -0.37224 1 O 0.00014 0.00675 0.45205 2 O -0.45552 -0.00473 -0.66221 3 O 0.45546 -0.00472 -0.66216 4 O 0.00115 -0.01074 -0.05292 5 O 0.00213 -0.04619 0.74285 6 O 0.02009 0.00519 -0.09980 7 O -0.02023 0.00522 -0.09956 8 O 0.00161 -0.03597 -0.12283 9 O 0.00154 0.05233 -0.18521 10 O -0.03234 -0.03140 -0.01756 11 O 0.03294 -0.03057 -0.01717 12 O -0.00102 0.13006 -0.01619 13 O 0.21697 -0.67297 -0.45073 14 O 0.00003 0.00347 -0.31527 15 O 0.00002 0.02295 0.44621 16 O -0.45455 -0.00074 -0.65197 17 O 0.45458 -0.00074 -0.65196 18 O 0.00131 0.05837 0.06188 19 O 0.00230 -0.10760 0.44684 20 O -0.06468 -0.00288 0.00359 21 O 0.06471 -0.00282 0.00376 22 O -0.00023 -0.17686 -0.11050 23 O -0.00375 -0.09091 -0.52827 24 O -0.13102 -0.01336 0.01890 25 O 0.12651 -0.01289 0.02064 26 O 0.00048 -0.11670 -0.01935 27 O 0.64144 -0.07921 -0.76733 28 O -0.64252 -0.08071 -0.76772 29 O 0.00006 -0.02531 -0.36919 30 O 0.00018 -0.02064 0.44863 31 O -0.44997 0.00546 -0.66505 32 O 0.44997 0.00550 -0.66505 33 O 0.00190 -0.09600 0.07281 34 O 0.00376 0.07156 0.66380 35 O 0.02376 -0.01390 -0.10507 36 O -0.02389 -0.01421 -0.10494 37 O -0.00140 0.24479 -0.01033 38 O -0.02118 0.01556 -0.47901 39 O -0.03646 0.01031 -0.00965 40 O 0.03366 0.01128 -0.00537 41 O 0.00180 -0.17343 -0.04785 42 O 0.25575 0.64910 -0.29997 43 O -0.25598 0.65883 -0.30597 44 O -0.00002 0.00413 1.46303 45 O -0.00006 -0.00808 1.41042 46 O 0.00016 0.01180 1.40494 47 Ru 0.00006 -0.00063 1.64995 48 Ru 0.00013 0.05501 -2.40875 49 Ru -0.00016 -0.03076 -0.01372 50 Ru -0.00027 -0.01617 -0.19808 51 Ru 0.00052 -0.02856 -0.07622 52 Ru 0.00054 -0.01222 0.20987 53 Ru 0.00141 -0.20703 0.24930 54 Ru 0.00037 -0.10436 -0.15302 55 Ru 0.00005 -0.00084 1.62891 56 Ru -0.00010 0.00882 -2.35316 57 Ru -0.00014 -0.20898 0.09131 58 Ru -0.00072 0.03198 -0.25230 59 Ru 0.00120 -0.04140 -0.04996 60 Ru -0.00115 -0.00140 0.37591 61 Ru -0.00089 0.09144 -0.05332 62 Ru 0.00005 0.00090 1.64946 63 Ru -0.00016 -0.06755 -2.40727 64 Ru -0.00090 0.18017 0.12227 65 Ru -0.00072 0.00943 -0.17258 66 Ru 0.00073 0.01665 -0.00942 67 Ru -0.00084 -0.09181 0.24235 68 O -0.00147 0.13821 0.09516 69 O -0.21524 -0.67735 -0.45115 70 Ti -0.00172 -0.04132 1.66162 71 Ti -0.00155 -0.09193 1.31408 72 Ti 0.00079 0.15404 -0.11218 73 O 0.00006 0.22060 0.66224 74 O -0.00154 0.62667 0.11483 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197626 -0.006309 20.133047 ( 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 -0.001842 0.064958 23.413420 ( 0.0000, 0.0000, 0.0000) 9 O 3.197907 -0.018092 22.774121 ( 0.0000, 0.0000, 0.0000) 10 O 1.242622 1.540904 21.429552 ( 0.0000, 0.0000, 0.0000) 11 O 5.153079 1.541072 21.428890 ( 0.0000, 0.0000, 0.0000) 12 O 0.000278 0.038968 26.003299 ( 0.0000, 0.0000, 0.0000) 13 O 4.446121 1.512290 24.716790 ( 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 3.197709 3.078089 20.158280 ( 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 -0.000192 3.093654 23.408090 ( 0.0000, 0.0000, 0.0000) 23 O 3.198414 3.102198 22.577511 ( 0.0000, 0.0000, 0.0000) 24 O 1.243407 4.644264 21.393350 ( 0.0000, 0.0000, 0.0000) 25 O 5.154118 4.644362 21.392402 ( 0.0000, 0.0000, 0.0000) 26 O -0.000044 3.120860 25.763780 ( 0.0000, 0.0000, 0.0000) 27 O 4.497960 4.674064 24.718725 ( 0.0000, 0.0000, 0.0000) 28 O 1.897279 4.674773 24.718525 ( 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 3.197828 6.239095 20.160129 ( 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 0.000192 6.092240 23.390910 ( 0.0000, 0.0000, 0.0000) 38 O 3.200490 6.189228 22.568426 ( 0.0000, 0.0000, 0.0000) 39 O 1.236152 7.767822 21.464222 ( 0.0000, 0.0000, 0.0000) 40 O 5.160679 7.767268 21.462746 ( 0.0000, 0.0000, 0.0000) 41 O -0.001376 6.152114 26.008488 ( 0.0000, 0.0000, 0.0000) 42 O 4.491957 7.755037 24.692904 ( 0.0000, 0.0000, 0.0000) 43 O 1.902732 7.753989 24.692604 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000154 -0.004073 21.483715 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197852 1.508503 21.440702 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197095 -0.006730 24.889333 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000548 1.529183 24.733353 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000503 3.094006 21.451702 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198663 4.652433 21.384594 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000074 4.719911 24.777163 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000888 6.196342 21.467391 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198480 7.804121 21.447935 ( 0.0000, 0.0000, 0.0000) 68 O 3.196812 -0.088317 26.563718 ( 0.0000, 0.0000, 0.0000) 69 O 1.948251 1.512328 24.715850 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197952 6.253884 24.783694 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197512 3.148796 24.821771 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000269 7.805972 25.078899 ( 0.0000, 0.0000, 0.0000) 73 O 3.196759 2.930671 26.443314 ( 0.0000, 0.0000, 0.0000) 74 O 3.196562 5.962916 26.419848 ( 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 03:04:32 -1.64 +inf -542.961262 3 1 iter: 2 03:05:33 -1.26 -1.98 -653.584148 36 1 iter: 3 03:06:34 -1.54 -1.16 -542.667767 36 1 iter: 4 03:07:36 -2.19 -2.01 -541.385442 4 1 iter: 5 03:08:36 -2.57 -2.55 -541.263691 4 1 iter: 6 03:09:37 -3.15 -2.99 -541.254918 3 1 iter: 7 03:10:37 -3.58 -3.00 -541.250406 3 1 iter: 8 03:11:38 -3.77 -3.13 -541.243294 3 1 iter: 9 03:12:39 -3.99 -3.18 -541.246147 2 1 iter: 10 03:13:40 -4.15 -3.18 -541.241171 3 1 iter: 11 03:14:41 -4.19 -3.26 -541.239999 2 1 iter: 12 03:15:42 -4.34 -3.42 -541.240214 3 1 iter: 13 03:16:43 -4.91 -3.60 -541.238760 3 1 iter: 14 03:17:43 -5.30 -3.59 -541.239393 3 1 iter: 15 03:18:44 -5.41 -3.78 -541.238961 3 1 iter: 16 03:19:45 -5.53 -3.82 -541.238421 2 1 iter: 17 03:20:46 -5.72 -3.75 -541.238643 2 1 iter: 18 03:21:47 -5.92 -3.92 -541.238976 2 1 iter: 19 03:22:47 -6.20 -4.07 -541.238652 2 1 iter: 20 03:23:48 -6.14 -4.06 -541.239436 3 1 iter: 21 03:24:48 -6.40 -4.09 -541.239126 2 1 iter: 22 03:25:49 -6.56 -4.18 -541.239111 2 1 iter: 23 03:26:50 -6.56 -4.29 -541.239158 2 1 iter: 24 03:27:51 -6.59 -4.45 -541.239257 2 1 iter: 25 03:28:52 -6.86 -4.27 -541.238946 2 1 iter: 26 03:29:52 -7.42 -4.57 -541.239025 2 1 Converged after 26 iterations. Dipole moment: (-59.804273, -45.612746, -0.690052) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +440.805116 Potential: -604.877980 External: +0.000000 XC: -401.944876 Entropy (-ST): -1.638443 Local: +25.597936 -------------------------- Free energy: -542.058247 Extrapolated: -541.239025 Dipole-layer corrected work functions: 5.685506, 7.779063 eV Fermi level: -6.73228 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.83115 0.48588 0 338 -6.78218 0.41481 0 339 -6.74483 0.35422 0 340 -6.66719 0.22851 1 337 -6.83400 0.48961 1 338 -6.75810 0.37612 1 339 -6.72580 0.32253 1 340 -6.68671 0.25866 No gap Forces in eV/Ang: 0 O 0.00012 0.00437 -0.37104 1 O 0.00013 0.00745 0.45390 2 O -0.45556 -0.00476 -0.66228 3 O 0.45549 -0.00475 -0.66224 4 O 0.00114 -0.01383 0.01175 5 O 0.00207 -0.04508 0.73527 6 O 0.02019 0.00899 -0.10235 7 O -0.02026 0.00904 -0.10203 8 O 0.00386 -0.01876 -0.15059 9 O 0.00170 0.02740 -0.11700 10 O -0.01570 -0.02773 -0.01449 11 O 0.01619 -0.02713 -0.01408 12 O -0.00099 0.11516 -0.01533 13 O 0.05447 -0.53901 -0.33659 14 O 0.00003 0.00355 -0.31502 15 O 0.00003 0.02239 0.45666 16 O -0.45416 -0.00073 -0.65084 17 O 0.45418 -0.00074 -0.65083 18 O 0.00121 0.06837 0.06120 19 O 0.00231 -0.11095 0.43424 20 O -0.06742 -0.00333 0.00187 21 O 0.06746 -0.00323 0.00210 22 O -0.00018 -0.18213 -0.11350 23 O 0.00056 -0.08644 -0.33056 24 O -0.10862 -0.00902 0.03488 25 O 0.09680 -0.00982 0.03824 26 O 0.00030 -0.13359 -0.07354 27 O 0.31063 -0.17256 -0.65772 28 O -0.31476 -0.17286 -0.65774 29 O 0.00005 -0.02502 -0.36849 30 O 0.00015 -0.01867 0.46135 31 O -0.44996 0.00532 -0.66506 32 O 0.44995 0.00536 -0.66506 33 O 0.00133 -0.12060 0.07381 34 O 0.00374 0.06997 0.65855 35 O 0.02377 -0.01805 -0.10728 36 O -0.02386 -0.01839 -0.10707 37 O -0.00136 0.24957 -0.03835 38 O -0.01599 0.04076 -0.36627 39 O -0.01937 0.00263 -0.00973 40 O 0.01646 0.00318 -0.00546 41 O 0.00133 -0.11291 -0.07582 42 O 0.14075 0.52362 -0.25197 43 O -0.14035 0.52728 -0.25574 44 O -0.00000 0.00374 1.46921 45 O -0.00004 -0.00834 1.41250 46 O 0.00014 0.01226 1.40718 47 Ru 0.00007 -0.00121 1.65017 48 Ru 0.00011 0.05823 -2.40807 49 Ru -0.00020 -0.03213 0.00440 50 Ru -0.00035 -0.01424 -0.20058 51 Ru 0.00024 -0.03239 -0.08115 52 Ru 0.00074 -0.08231 0.08213 53 Ru 0.00074 -0.17333 0.24773 54 Ru 0.00005 -0.09593 -0.15715 55 Ru 0.00006 -0.00090 1.62867 56 Ru -0.00007 0.00930 -2.35657 57 Ru -0.00016 -0.20870 0.12149 58 Ru -0.00078 0.03359 -0.24846 59 Ru 0.00062 -0.04587 -0.06745 60 Ru -0.00116 0.01422 0.17916 61 Ru -0.00053 0.03975 -0.10279 62 Ru 0.00006 0.00172 1.64918 63 Ru -0.00013 -0.07170 -2.40800 64 Ru -0.00075 0.17856 0.15312 65 Ru -0.00075 0.00654 -0.17716 66 Ru 0.00017 0.03190 -0.00515 67 Ru -0.00123 -0.02140 0.13719 68 O -0.00227 0.12381 0.09250 69 O -0.04876 -0.54040 -0.33300 70 Ti -0.00125 0.12692 0.42920 71 Ti -0.00075 -0.10490 0.44932 72 Ti 0.00069 0.14428 -0.08097 73 O -0.00083 0.13774 1.38390 74 O -0.00141 0.42829 1.07924 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197661 -0.006754 20.131553 ( 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 -0.001763 0.063745 23.409555 ( 0.0000, 0.0000, 0.0000) 9 O 3.197967 -0.016767 22.768948 ( 0.0000, 0.0000, 0.0000) 10 O 1.241640 1.539775 21.428856 ( 0.0000, 0.0000, 0.0000) 11 O 5.154083 1.539964 21.428209 ( 0.0000, 0.0000, 0.0000) 12 O 0.000230 0.042513 26.003100 ( 0.0000, 0.0000, 0.0000) 13 O 4.450387 1.490952 24.703175 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197748 3.080249 20.160437 ( 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 -0.000194 3.087539 23.404556 ( 0.0000, 0.0000, 0.0000) 23 O 3.198377 3.098774 22.567911 ( 0.0000, 0.0000, 0.0000) 24 O 1.239130 4.643890 21.394033 ( 0.0000, 0.0000, 0.0000) 25 O 5.158146 4.643963 21.393191 ( 0.0000, 0.0000, 0.0000) 26 O -0.000028 3.116758 25.763669 ( 0.0000, 0.0000, 0.0000) 27 O 4.514025 4.669531 24.693528 ( 0.0000, 0.0000, 0.0000) 28 O 1.881083 4.670178 24.693299 ( 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 3.197884 6.235541 20.162700 ( 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 0.000149 6.100972 23.391063 ( 0.0000, 0.0000, 0.0000) 38 O 3.199587 6.190127 22.559772 ( 0.0000, 0.0000, 0.0000) 39 O 1.235113 7.768094 21.463850 ( 0.0000, 0.0000, 0.0000) 40 O 5.161630 7.767582 21.462516 ( 0.0000, 0.0000, 0.0000) 41 O -0.001311 6.148025 26.007376 ( 0.0000, 0.0000, 0.0000) 42 O 4.498775 7.774973 24.682972 ( 0.0000, 0.0000, 0.0000) 43 O 1.895986 7.774107 24.682463 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000168 -0.005005 21.480682 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197876 1.507690 21.447091 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197128 -0.012081 24.894649 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000544 1.525606 24.726272 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000525 3.092412 21.449944 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198628 4.651653 21.396736 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000096 4.721567 24.771857 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000893 6.197012 21.466694 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198453 7.801395 21.455296 ( 0.0000, 0.0000, 0.0000) 68 O 3.196781 -0.083765 26.569893 ( 0.0000, 0.0000, 0.0000) 69 O 1.944043 1.490860 24.702296 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197915 6.254069 24.822645 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197474 3.143117 24.861365 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000251 7.811791 25.075286 ( 0.0000, 0.0000, 0.0000) 73 O 3.196744 2.938562 26.464407 ( 0.0000, 0.0000, 0.0000) 74 O 3.196488 5.982779 26.430726 ( 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 03:32:09 -1.52 +inf -541.546565 4 1 iter: 2 03:33:10 -2.21 -2.48 -543.762226 3 1 iter: 3 03:34:10 -2.52 -1.89 -542.308881 3 1 iter: 4 03:35:11 -3.00 -2.16 -541.478690 4 1 iter: 5 03:36:12 -3.58 -2.63 -541.417132 3 1 iter: 6 03:37:13 -3.73 -3.01 -541.419144 3 1 iter: 7 03:38:14 -3.71 -2.93 -541.434500 3 1 iter: 8 03:39:15 -3.69 -2.82 -541.406262 3 1 iter: 9 03:40:14 -4.02 -2.98 -541.400828 3 1 iter: 10 03:41:08 -3.99 -3.16 -541.400689 3 1 iter: 11 03:42:05 -4.14 -3.40 -541.398179 2 1 iter: 12 03:43:05 -4.28 -3.38 -541.401526 3 1 iter: 13 03:44:06 -4.70 -3.08 -541.398532 3 1 iter: 14 03:45:07 -5.05 -3.59 -541.398169 2 1 iter: 15 03:46:07 -5.25 -3.31 -541.397620 3 1 iter: 16 03:47:08 -5.32 -3.25 -541.397521 3 1 iter: 17 03:48:09 -4.86 -3.37 -541.396481 3 1 iter: 18 03:49:10 -5.03 -3.76 -541.396778 3 1 iter: 19 03:50:10 -5.30 -3.86 -541.396867 2 1 iter: 20 03:51:11 -5.41 -3.98 -541.398168 2 1 iter: 21 03:52:12 -5.97 -3.87 -541.396954 2 1 iter: 22 03:53:13 -6.02 -4.08 -541.397987 2 1 iter: 23 03:54:14 -6.30 -4.00 -541.397504 2 1 iter: 24 03:55:14 -6.44 -4.30 -541.397247 2 1 iter: 25 03:56:15 -6.80 -4.29 -541.396974 2 1 iter: 26 03:57:16 -6.82 -4.19 -541.397628 2 1 iter: 27 03:58:17 -6.94 -4.32 -541.397326 2 1 iter: 28 03:59:18 -7.22 -4.71 -541.397442 2 1 iter: 29 04:00:19 -7.51 -4.59 -541.397408 2 1 Converged after 29 iterations. Dipole moment: (-59.805720, -45.869408, -0.680445) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +442.610404 Potential: -606.223925 External: +0.000000 XC: -402.568169 Entropy (-ST): -1.638652 Local: +25.603608 -------------------------- Free energy: -542.216733 Extrapolated: -541.397408 Dipole-layer corrected work functions: 5.685255, 7.749666 eV Fermi level: -6.71746 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.81493 0.48404 0 338 -6.76771 0.41537 0 339 -6.72088 0.33904 0 340 -6.65612 0.23419 1 337 -6.81936 0.48985 1 338 -6.73945 0.36983 1 339 -6.70856 0.31851 1 340 -6.67202 0.25888 No gap Forces in eV/Ang: 0 O 0.00013 0.00451 -0.36973 1 O 0.00013 0.00896 0.45843 2 O -0.45598 -0.00473 -0.66108 3 O 0.45591 -0.00472 -0.66106 4 O 0.00107 -0.01729 0.07945 5 O 0.00197 -0.04362 0.72563 6 O 0.01917 0.01344 -0.10359 7 O -0.01912 0.01351 -0.10318 8 O 0.00532 -0.00080 -0.17009 9 O 0.00134 -0.00203 -0.05704 10 O 0.00835 -0.02488 -0.02139 11 O -0.00762 -0.02492 -0.02085 12 O -0.00096 0.08409 -0.01117 13 O -0.12952 -0.26464 -0.18833 14 O 0.00004 0.00306 -0.31477 15 O 0.00006 0.02023 0.46972 16 O -0.45430 -0.00108 -0.64872 17 O 0.45430 -0.00110 -0.64870 18 O 0.00092 0.07000 0.04948 19 O 0.00225 -0.11560 0.41677 20 O -0.06990 -0.00426 -0.00099 21 O 0.06996 -0.00409 -0.00066 22 O 0.00003 -0.19175 -0.11399 23 O 0.00018 -0.07098 -0.15377 24 O -0.05566 -0.00302 0.05218 25 O 0.04209 -0.00469 0.05674 26 O -0.00004 -0.13840 -0.16045 27 O -0.17685 -0.11249 -0.44860 28 O 0.17361 -0.11497 -0.44830 29 O 0.00005 -0.02469 -0.36709 30 O 0.00010 -0.01576 0.47665 31 O -0.45042 0.00549 -0.66396 32 O 0.45039 0.00554 -0.66398 33 O 0.00074 -0.13808 0.04864 34 O 0.00358 0.06717 0.65093 35 O 0.02270 -0.02332 -0.10804 36 O -0.02273 -0.02371 -0.10772 37 O -0.00154 0.27387 -0.07872 38 O -0.01287 0.05687 -0.16842 39 O 0.00861 -0.00697 -0.01572 40 O -0.01191 -0.00706 -0.01156 41 O 0.00090 -0.03527 -0.12546 42 O -0.02548 0.30759 -0.15347 43 O 0.02193 0.31432 -0.15361 44 O 0.00001 0.00397 1.47276 45 O -0.00002 -0.00927 1.41238 46 O 0.00007 0.01295 1.40784 47 Ru 0.00007 -0.00112 1.65212 48 Ru 0.00008 0.06100 -2.40914 49 Ru -0.00026 -0.03432 0.02389 50 Ru -0.00046 -0.01276 -0.20721 51 Ru -0.00004 -0.03331 -0.08934 52 Ru 0.00114 -0.14707 -0.07736 53 Ru 0.00050 -0.08835 0.23811 54 Ru 0.00054 -0.06099 -0.14261 55 Ru 0.00006 -0.00196 1.62953 56 Ru -0.00002 0.00848 -2.36013 57 Ru -0.00022 -0.20345 0.16307 58 Ru -0.00084 0.03720 -0.24570 59 Ru -0.00079 -0.04783 -0.08296 60 Ru -0.00191 -0.00648 -0.07756 61 Ru -0.00102 -0.02743 -0.14192 62 Ru 0.00006 0.00279 1.64998 63 Ru -0.00006 -0.07423 -2.40947 64 Ru -0.00047 0.17184 0.19652 65 Ru -0.00080 0.00232 -0.18556 66 Ru -0.00146 0.04808 -0.00991 67 Ru -0.00163 0.08163 -0.03214 68 O -0.00156 0.09920 0.08810 69 O 0.12677 -0.26443 -0.19646 70 Ti -0.00138 0.14027 -0.47658 71 Ti -0.00089 -0.10414 -0.33761 72 Ti 0.00061 0.10981 -0.02601 73 O -0.00158 0.08525 1.82145 74 O -0.00345 0.33440 1.74582 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197709 -0.007493 20.130992 ( 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 -0.001620 0.062414 23.403667 ( 0.0000, 0.0000, 0.0000) 9 O 3.198043 -0.015622 22.763051 ( 0.0000, 0.0000, 0.0000) 10 O 1.240862 1.538297 21.427721 ( 0.0000, 0.0000, 0.0000) 11 O 5.154898 1.538500 21.427096 ( 0.0000, 0.0000, 0.0000) 12 O 0.000163 0.046825 26.002793 ( 0.0000, 0.0000, 0.0000) 13 O 4.452014 1.467779 24.687882 ( 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 3.197796 3.083195 20.163113 ( 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 -0.000190 3.078754 23.399576 ( 0.0000, 0.0000, 0.0000) 23 O 3.198326 3.094209 22.558578 ( 0.0000, 0.0000, 0.0000) 24 O 1.234528 4.643532 21.395369 ( 0.0000, 0.0000, 0.0000) 25 O 5.162340 4.643539 21.394709 ( 0.0000, 0.0000, 0.0000) 26 O -0.000013 3.110952 25.761387 ( 0.0000, 0.0000, 0.0000) 27 O 4.525195 4.664403 24.663321 ( 0.0000, 0.0000, 0.0000) 28 O 1.869739 4.664913 24.663053 ( 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 3.197948 6.230248 20.165639 ( 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 0.000086 6.113705 23.390224 ( 0.0000, 0.0000, 0.0000) 38 O 3.198433 6.191520 22.552212 ( 0.0000, 0.0000, 0.0000) 39 O 1.234336 7.768234 21.463179 ( 0.0000, 0.0000, 0.0000) 40 O 5.162278 7.767767 21.462039 ( 0.0000, 0.0000, 0.0000) 41 O -0.001232 6.144010 26.004474 ( 0.0000, 0.0000, 0.0000) 42 O 4.504268 7.797408 24.671452 ( 0.0000, 0.0000, 0.0000) 43 O 1.890494 7.796856 24.670745 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000181 -0.006315 21.476330 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197920 1.505052 21.452124 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197166 -0.017458 24.902015 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000528 1.521638 24.717262 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000521 3.090150 21.447158 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198560 4.650075 21.407265 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000136 4.722393 24.764044 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000858 6.198312 21.465623 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198409 7.800151 21.461401 ( 0.0000, 0.0000, 0.0000) 68 O 3.196760 -0.077914 26.578298 ( 0.0000, 0.0000, 0.0000) 69 O 1.942294 1.467541 24.686820 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197860 6.255436 24.855428 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197418 3.135452 24.898774 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000229 7.819033 25.071631 ( 0.0000, 0.0000, 0.0000) 73 O 3.196688 2.948352 26.503154 ( 0.0000, 0.0000, 0.0000) 74 O 3.196324 6.007636 26.462065 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:02:35 -1.43 +inf -543.548137 4 1 iter: 2 04:03:35 -1.11 -1.97 -679.943143 34 1 iter: 3 04:04:36 -1.55 -1.06 -551.383744 36 1 iter: 4 04:05:37 -1.57 -1.66 -542.926403 3 1 iter: 5 04:06:38 -2.24 -2.03 -541.883218 4 1 iter: 6 04:07:38 -2.88 -2.36 -541.678838 4 1 iter: 7 04:08:39 -3.01 -2.67 -541.639730 3 1 iter: 8 04:09:40 -3.40 -2.72 -541.645565 4 1 iter: 9 04:10:41 -3.01 -2.68 -541.619176 4 1 iter: 10 04:11:41 -3.38 -2.69 -541.560237 3 1 iter: 11 04:12:42 -3.67 -3.02 -541.597255 3 1 iter: 12 04:13:43 -3.75 -2.74 -541.560312 3 1 iter: 13 04:14:44 -3.66 -2.97 -541.537631 3 1 iter: 14 04:15:44 -4.09 -3.32 -541.544503 3 1 iter: 15 04:16:44 -4.04 -3.23 -541.536416 3 1 iter: 16 04:17:45 -4.35 -3.41 -541.536980 3 1 iter: 17 04:18:46 -4.76 -3.54 -541.540070 3 1 iter: 18 04:19:47 -4.87 -3.37 -541.536407 3 1 iter: 19 04:20:48 -5.12 -3.50 -541.536041 3 1 iter: 20 04:21:48 -5.18 -3.67 -541.537858 3 1 iter: 21 04:22:49 -5.53 -3.87 -541.536175 3 1 iter: 22 04:23:50 -5.67 -3.82 -541.537186 2 1 iter: 23 04:24:51 -5.86 -4.08 -541.537251 3 1 iter: 24 04:25:52 -6.17 -3.99 -541.536844 2 1 iter: 25 04:26:52 -6.33 -4.10 -541.537135 2 1 iter: 26 04:27:53 -6.30 -4.28 -541.537669 2 1 iter: 27 04:28:54 -6.53 -4.13 -541.536700 2 1 iter: 28 04:29:54 -6.62 -4.29 -541.537360 2 1 iter: 29 04:30:55 -6.83 -4.41 -541.537264 2 1 iter: 30 04:31:55 -7.08 -4.57 -541.537292 2 1 iter: 31 04:32:56 -7.36 -4.56 -541.537316 2 1 iter: 32 04:33:56 -7.66 -4.65 -541.537276 2 1 Converged after 32 iterations. Dipole moment: (-59.806102, -46.202014, -0.678430) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +441.030634 Potential: -604.906944 External: +0.000000 XC: -402.435671 Entropy (-ST): -1.639640 Local: +25.594527 -------------------------- Free energy: -542.357096 Extrapolated: -541.537276 Dipole-layer corrected work functions: 5.685300, 7.743599 eV Fermi level: -6.71445 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.81114 0.48300 0 338 -6.76372 0.41382 0 339 -6.70893 0.32413 0 340 -6.65729 0.24058 1 337 -6.81586 0.48921 1 338 -6.73394 0.36571 1 339 -6.70286 0.31404 1 340 -6.66837 0.25786 Gap: 0.025 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00013 0.00524 -0.36792 1 O 0.00011 0.01002 0.46487 2 O -0.45665 -0.00441 -0.66243 3 O 0.45657 -0.00440 -0.66244 4 O 0.00101 -0.02218 0.11003 5 O 0.00179 -0.04237 0.71104 6 O 0.01783 0.01735 -0.10065 7 O -0.01763 0.01743 -0.10015 8 O 0.00428 0.01094 -0.16219 9 O 0.00023 -0.02338 0.01451 10 O 0.03728 -0.02064 -0.03570 11 O -0.03620 -0.02128 -0.03455 12 O -0.00088 0.04469 -0.01885 13 O -0.20474 0.04928 -0.03842 14 O 0.00005 0.00189 -0.31388 15 O 0.00010 0.01791 0.48218 16 O -0.45462 -0.00127 -0.64949 17 O 0.45461 -0.00129 -0.64947 18 O 0.00051 0.05496 0.02384 19 O 0.00208 -0.11885 0.39391 20 O -0.06988 -0.00566 -0.00485 21 O 0.06998 -0.00541 -0.00440 22 O 0.00025 -0.13986 -0.10674 23 O -0.00272 -0.04446 0.08349 24 O 0.00765 0.00429 0.07199 25 O -0.01442 0.00394 0.07633 26 O -0.00056 -0.11980 -0.26555 27 O -0.65201 -0.07884 -0.22941 28 O 0.65070 -0.08052 -0.22931 29 O 0.00005 -0.02444 -0.36546 30 O 0.00001 -0.01260 0.49032 31 O -0.45107 0.00522 -0.66550 32 O 0.45102 0.00527 -0.66553 33 O 0.00020 -0.13172 0.00242 34 O 0.00326 0.06211 0.64122 35 O 0.02144 -0.02866 -0.10518 36 O -0.02138 -0.02908 -0.10471 37 O -0.00196 0.26509 -0.11969 38 O -0.00166 0.06944 0.03909 39 O 0.04207 -0.01686 -0.02998 40 O -0.04557 -0.01747 -0.02666 41 O 0.00070 0.02474 -0.17816 42 O -0.21249 0.06164 -0.14821 43 O 0.21112 0.06510 -0.14757 44 O 0.00004 0.00402 1.47407 45 O 0.00002 -0.00933 1.41091 46 O -0.00002 0.01325 1.40731 47 Ru 0.00007 -0.00114 1.65225 48 Ru 0.00003 0.06267 -2.41096 49 Ru -0.00034 -0.03700 0.03425 50 Ru -0.00059 -0.01091 -0.22060 51 Ru -0.00004 -0.02898 -0.08673 52 Ru 0.00134 -0.17140 -0.20412 53 Ru -0.00083 -0.00211 0.24862 54 Ru 0.00007 -0.04322 -0.11842 55 Ru 0.00006 -0.00244 1.62797 56 Ru 0.00005 0.00729 -2.36433 57 Ru -0.00029 -0.19244 0.20075 58 Ru -0.00085 0.04366 -0.24687 59 Ru -0.00207 -0.04159 -0.07950 60 Ru -0.00346 -0.01753 -0.28195 61 Ru -0.00140 -0.06886 -0.17007 62 Ru 0.00006 0.00336 1.64874 63 Ru 0.00006 -0.07526 -2.41194 64 Ru -0.00010 0.15898 0.23855 65 Ru -0.00084 -0.00480 -0.20053 66 Ru -0.00305 0.05182 -0.00677 67 Ru -0.00252 0.13531 -0.18430 68 O 0.00078 0.08733 0.04524 69 O 0.20543 0.04759 -0.03635 70 Ti -0.00140 0.10251 -0.64074 71 Ti -0.00010 -0.14576 -0.45349 72 Ti 0.00048 0.07917 0.01781 73 O -0.00363 0.05010 1.50855 74 O -0.00049 0.28423 1.52027 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197754 -0.008345 20.131603 ( 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 0.061488 23.397757 ( 0.0000, 0.0000, 0.0000) 9 O 3.198093 -0.015102 22.759070 ( 0.0000, 0.0000, 0.0000) 10 O 1.240851 1.537011 21.426358 ( 0.0000, 0.0000, 0.0000) 11 O 5.154954 1.537214 21.425764 ( 0.0000, 0.0000, 0.0000) 12 O 0.000102 0.050287 26.002210 ( 0.0000, 0.0000, 0.0000) 13 O 4.450996 1.452978 24.677019 ( 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 3.197833 3.085728 20.165109 ( 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 -0.000182 3.071153 23.394787 ( 0.0000, 0.0000, 0.0000) 23 O 3.198234 3.090362 22.554185 ( 0.0000, 0.0000, 0.0000) 24 O 1.231661 4.643374 21.397187 ( 0.0000, 0.0000, 0.0000) 25 O 5.164895 4.643333 21.396709 ( 0.0000, 0.0000, 0.0000) 26 O -0.000011 3.105596 25.756304 ( 0.0000, 0.0000, 0.0000) 27 O 4.524316 4.659988 24.639531 ( 0.0000, 0.0000, 0.0000) 28 O 1.870482 4.660381 24.639220 ( 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 3.197997 6.225124 20.167448 ( 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 0.000017 6.125915 23.388125 ( 0.0000, 0.0000, 0.0000) 38 O 3.197647 6.193108 22.548631 ( 0.0000, 0.0000, 0.0000) 39 O 1.234405 7.768103 21.462234 ( 0.0000, 0.0000, 0.0000) 40 O 5.162079 7.767664 21.461265 ( 0.0000, 0.0000, 0.0000) 41 O -0.001166 6.141485 26.000047 ( 0.0000, 0.0000, 0.0000) 42 O 4.504935 7.813084 24.661069 ( 0.0000, 0.0000, 0.0000) 43 O 1.889835 7.812777 24.660222 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000192 -0.007527 21.472239 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197967 1.501405 21.453214 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197175 -0.020758 24.909929 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000518 1.518463 24.709759 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000485 3.088080 21.444385 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198462 4.648511 21.411170 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000183 4.722171 24.756534 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000785 6.199769 21.464743 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198345 7.800854 21.463149 ( 0.0000, 0.0000, 0.0000) 68 O 3.196782 -0.072588 26.585073 ( 0.0000, 0.0000, 0.0000) 69 O 1.943246 1.452579 24.675940 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197805 6.257369 24.876059 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197380 3.127817 24.925371 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000209 7.825109 25.069355 ( 0.0000, 0.0000, 0.0000) 73 O 3.196578 2.956320 26.541073 ( 0.0000, 0.0000, 0.0000) 74 O 3.196211 6.029030 26.495862 ( 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 04:36:12 -1.59 +inf -545.498270 31 1 iter: 2 04:37:13 -0.37 -1.82 -816.404115 38 1 iter: 3 04:38:14 -1.26 -0.92 -564.001856 38 1 iter: 4 04:39:15 -1.38 -1.49 -542.296124 37 1 iter: 5 04:40:16 -1.90 -2.26 -541.936481 4 1 iter: 6 04:41:16 -2.46 -2.40 -541.774830 3 1 iter: 7 04:42:17 -2.51 -2.72 -541.920238 3 1 iter: 8 04:43:18 -3.08 -2.38 -541.732514 4 1 iter: 9 04:44:19 -2.75 -2.75 -541.837645 4 1 iter: 10 04:45:19 -3.09 -2.46 -541.675021 3 1 iter: 11 04:46:20 -3.46 -2.89 -541.690263 3 1 iter: 12 04:47:21 -3.72 -2.77 -541.670114 3 1 iter: 13 04:48:22 -3.67 -2.86 -541.634884 3 1 iter: 14 04:49:23 -3.94 -3.31 -541.633744 3 1 iter: 15 04:50:23 -4.12 -3.35 -541.653551 3 1 iter: 16 04:51:24 -4.07 -2.98 -541.633549 3 1 iter: 17 04:52:25 -4.29 -3.50 -541.631772 3 1 iter: 18 04:53:26 -4.55 -3.58 -541.631287 2 1 iter: 19 04:54:27 -4.96 -3.66 -541.629702 3 1 iter: 20 04:55:27 -4.89 -3.38 -541.630568 2 1 iter: 21 04:56:28 -4.98 -3.74 -541.631936 2 1 iter: 22 04:57:30 -5.30 -3.82 -541.631212 2 1 iter: 23 04:58:30 -5.75 -4.09 -541.631665 2 1 iter: 24 04:59:31 -6.04 -4.14 -541.631286 2 1 iter: 25 05:00:32 -6.19 -4.22 -541.630781 2 1 iter: 26 05:01:32 -6.66 -4.26 -541.631266 2 1 iter: 27 05:02:33 -6.38 -4.27 -541.630722 2 1 iter: 28 05:03:34 -6.50 -4.26 -541.631229 2 1 iter: 29 05:04:35 -6.64 -4.59 -541.631314 2 1 iter: 30 05:05:35 -7.09 -4.63 -541.631317 2 1 iter: 31 05:06:36 -7.38 -4.64 -541.631376 2 1 iter: 32 05:07:37 -7.25 -4.74 -541.631436 2 1 iter: 33 05:08:37 -7.21 -4.64 -541.630697 2 1 iter: 34 05:09:37 -7.15 -4.13 -541.631372 2 1 iter: 35 05:10:38 -7.70 -4.77 -541.631307 2 1 Converged after 35 iterations. Dipole moment: (-59.802574, -46.520521, -0.683073) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +437.833289 Potential: -602.356033 External: +0.000000 XC: -401.865435 Entropy (-ST): -1.639939 Local: +25.576841 -------------------------- Free energy: -542.451276 Extrapolated: -541.631307 Dipole-layer corrected work functions: 5.686240, 7.758626 eV Fermi level: -6.72243 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.81869 0.48242 0 338 -6.77041 0.41180 0 339 -6.71118 0.31459 0 340 -6.66759 0.24416 1 337 -6.82313 0.48829 1 338 -6.74050 0.36336 1 339 -6.70891 0.31083 1 340 -6.67541 0.25637 Gap: 0.029 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00013 0.00617 -0.36842 1 O 0.00009 0.01023 0.46655 2 O -0.45761 -0.00419 -0.66117 3 O 0.45753 -0.00418 -0.66120 4 O 0.00094 -0.02656 0.07364 5 O 0.00164 -0.04261 0.69561 6 O 0.01483 0.01940 -0.09601 7 O -0.01456 0.01947 -0.09545 8 O 0.00555 0.00082 -0.13722 9 O -0.00040 -0.03197 0.02635 10 O 0.04942 -0.01918 -0.05710 11 O -0.04839 -0.01990 -0.05513 12 O -0.00098 0.00616 -0.01763 13 O -0.28107 0.25521 0.07147 14 O 0.00005 0.00050 -0.31480 15 O 0.00010 0.01652 0.48563 16 O -0.45546 -0.00133 -0.64798 17 O 0.45543 -0.00136 -0.64796 18 O 0.00014 0.03175 -0.01716 19 O 0.00185 -0.11961 0.37325 20 O -0.06916 -0.00712 -0.00927 21 O 0.06928 -0.00683 -0.00872 22 O 0.00003 -0.06949 -0.11793 23 O -0.00315 -0.05089 0.14865 24 O 0.03281 0.01070 0.07904 25 O -0.03532 0.01178 0.08285 26 O -0.00091 -0.06193 -0.30090 27 O -0.79165 -0.03674 -0.05191 28 O 0.79487 -0.03738 -0.04764 29 O 0.00005 -0.02436 -0.36634 30 O -0.00007 -0.01048 0.49407 31 O -0.45197 0.00501 -0.66436 32 O 0.45191 0.00506 -0.66439 33 O 0.00020 -0.10022 -0.04736 34 O 0.00286 0.05696 0.63061 35 O 0.01854 -0.03204 -0.10069 36 O -0.01841 -0.03246 -0.10010 37 O -0.00138 0.15406 -0.07316 38 O 0.00386 0.07704 0.10973 39 O 0.05684 -0.01954 -0.05276 40 O -0.06066 -0.02050 -0.05062 41 O 0.00151 0.05186 -0.20682 42 O -0.25477 -0.18294 -0.06606 43 O 0.25627 -0.17871 -0.06452 44 O 0.00006 0.00414 1.47544 45 O 0.00003 -0.00929 1.41093 46 O -0.00008 0.01359 1.40803 47 Ru 0.00007 -0.00122 1.65442 48 Ru 0.00000 0.06307 -2.41201 49 Ru -0.00036 -0.03937 0.02848 50 Ru -0.00065 -0.00942 -0.23592 51 Ru -0.00008 -0.02229 -0.07966 52 Ru 0.00100 -0.12788 -0.20771 53 Ru -0.00077 0.05949 0.20054 54 Ru -0.00009 -0.02354 -0.10927 55 Ru 0.00006 -0.00267 1.62878 56 Ru 0.00010 0.00650 -2.36561 57 Ru -0.00030 -0.18227 0.21659 58 Ru -0.00082 0.05031 -0.25213 59 Ru -0.00235 -0.02660 -0.06246 60 Ru -0.00415 -0.01338 -0.29284 61 Ru -0.00110 -0.09274 -0.20720 62 Ru 0.00005 0.00364 1.65009 63 Ru 0.00014 -0.07513 -2.41365 64 Ru 0.00022 0.14647 0.25765 65 Ru -0.00085 -0.01211 -0.21611 66 Ru -0.00380 0.04089 -0.00090 67 Ru -0.00280 0.10928 -0.21400 68 O -0.00058 0.09965 0.07680 69 O 0.28039 0.26005 0.07448 70 Ti -0.00179 -0.03607 -0.28815 71 Ti -0.00016 -0.15120 -0.16965 72 Ti -0.00006 0.02727 0.02121 73 O -0.00133 0.07556 0.94399 74 O 0.00081 0.31224 0.87429 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ti ORu O Ti O O O Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197805 -0.009452 20.132535 ( 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 -0.001295 0.060541 23.391245 ( 0.0000, 0.0000, 0.0000) 9 O 3.198128 -0.015074 22.755870 ( 0.0000, 0.0000, 0.0000) 10 O 1.241517 1.535713 21.424321 ( 0.0000, 0.0000, 0.0000) 11 O 5.154337 1.535908 21.423785 ( 0.0000, 0.0000, 0.0000) 12 O 0.000037 0.053121 26.001404 ( 0.0000, 0.0000, 0.0000) 13 O 4.446241 1.444871 24.669516 ( 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 3.197864 3.087983 20.166198 ( 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 -0.000177 3.064408 23.389122 ( 0.0000, 0.0000, 0.0000) 23 O 3.198118 3.086274 22.552115 ( 0.0000, 0.0000, 0.0000) 24 O 1.229822 4.643433 21.399706 ( 0.0000, 0.0000, 0.0000) 25 O 5.166459 4.643370 21.399427 ( 0.0000, 0.0000, 0.0000) 26 O -0.000023 3.100826 25.748080 ( 0.0000, 0.0000, 0.0000) 27 O 4.513934 4.656036 24.619832 ( 0.0000, 0.0000, 0.0000) 28 O 1.880821 4.656330 24.619566 ( 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 3.198042 6.219910 20.167960 ( 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 -0.000052 6.137123 23.385873 ( 0.0000, 0.0000, 0.0000) 38 O 3.197108 6.195256 22.546848 ( 0.0000, 0.0000, 0.0000) 39 O 1.235235 7.767742 21.460587 ( 0.0000, 0.0000, 0.0000) 40 O 5.161093 7.767312 21.459779 ( 0.0000, 0.0000, 0.0000) 41 O -0.001083 6.139937 25.993425 ( 0.0000, 0.0000, 0.0000) 42 O 4.502297 7.822217 24.652177 ( 0.0000, 0.0000, 0.0000) 43 O 1.892517 7.822181 24.651245 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000200 -0.008761 21.467926 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198017 1.497226 21.451770 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197176 -0.022390 24.918667 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000510 1.515779 24.702552 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000425 3.086134 21.441459 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198323 4.647110 21.410956 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000232 4.720839 24.747839 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000671 6.201371 21.464061 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198257 7.802526 21.461949 ( 0.0000, 0.0000, 0.0000) 68 O 3.196782 -0.066650 26.592179 ( 0.0000, 0.0000, 0.0000) 69 O 1.947915 1.444449 24.668459 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197732 6.257918 24.894422 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197345 3.119680 24.949517 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000197 7.830124 25.067682 ( 0.0000, 0.0000, 0.0000) 73 O 3.196485 2.964287 26.579311 ( 0.0000, 0.0000, 0.0000) 74 O 3.196128 6.051001 26.529288 ( 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 05:12:54 -1.63 +inf -545.013338 36 1 iter: 2 05:13:55 -0.70 -1.86 -775.006298 36 1 iter: 3 05:14:57 -1.34 -0.95 -558.976981 37 1 iter: 4 05:15:58 -1.43 -1.54 -542.555737 4 1 iter: 5 05:16:59 -1.99 -2.15 -542.087674 4 1 iter: 6 05:18:00 -2.61 -2.34 -541.852586 4 1 iter: 7 05:19:01 -2.60 -2.69 -542.047627 3 1 iter: 8 05:20:01 -3.13 -2.34 -541.794601 4 1 iter: 9 05:21:02 -2.68 -2.78 -541.834723 4 1 iter: 10 05:22:03 -3.15 -2.57 -541.744460 3 1 iter: 11 05:23:04 -3.50 -2.89 -541.750922 3 1 iter: 12 05:24:05 -3.81 -2.82 -541.743148 2 1 iter: 13 05:25:06 -3.59 -2.86 -541.703237 3 1 iter: 14 05:26:07 -4.06 -3.25 -541.708034 3 1 iter: 15 05:27:07 -4.01 -3.28 -541.707401 2 1 iter: 16 05:28:08 -3.98 -3.25 -541.700354 2 1 iter: 17 05:29:09 -4.50 -3.36 -541.702026 2 1 iter: 18 05:30:10 -4.72 -3.63 -541.701267 2 1 iter: 19 05:31:11 -5.00 -3.72 -541.699315 3 1 iter: 20 05:32:12 -5.11 -3.47 -541.700205 3 1 iter: 21 05:33:13 -5.12 -3.59 -541.699834 3 1 iter: 22 05:34:14 -5.28 -3.83 -541.700412 2 1 iter: 23 05:35:14 -5.52 -4.05 -541.700953 2 1 iter: 24 05:36:15 -5.90 -4.29 -541.701430 2 1 iter: 25 05:37:15 -6.43 -4.17 -541.700752 2 1 iter: 26 05:38:17 -6.56 -4.30 -541.701680 2 1 iter: 27 05:39:17 -6.33 -4.08 -541.701412 2 1 iter: 28 05:40:18 -6.50 -4.22 -541.701019 2 1 iter: 29 05:41:20 -7.19 -4.42 -541.700965 2 1 iter: 30 05:42:20 -7.18 -4.39 -541.701064 2 1 iter: 31 05:43:21 -7.05 -4.43 -541.701167 2 1 iter: 32 05:44:22 -6.90 -4.57 -541.701159 2 1 iter: 33 05:45:23 -7.43 -4.77 -541.700754 2 1 Converged after 33 iterations. Dipole moment: (-59.799778, -46.892303, -0.691999) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.095997 Potential: -599.386057 External: +0.000000 XC: -401.158176 Entropy (-ST): -1.640281 Local: +25.567622 -------------------------- Free energy: -542.520894 Extrapolated: -541.700754 Dipole-layer corrected work functions: 5.687292, 7.786759 eV Fermi level: -6.73703 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.83250 0.48138 0 338 -6.78447 0.41096 0 339 -6.72127 0.30713 0 340 -6.68311 0.24559 1 337 -6.83655 0.48674 1 338 -6.75354 0.36080 1 339 -6.72163 0.30773 1 340 -6.68932 0.25530 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.00675 -0.36778 1 O 0.00006 0.01010 0.46661 2 O -0.45807 -0.00396 -0.66240 3 O 0.45800 -0.00395 -0.66245 4 O 0.00086 -0.03071 -0.00321 5 O 0.00146 -0.04393 0.67500 6 O 0.01251 0.02013 -0.09032 7 O -0.01220 0.02018 -0.08972 8 O 0.00380 -0.00646 -0.08507 9 O -0.00137 -0.03450 0.01478 10 O 0.04653 -0.01605 -0.07363 11 O -0.04617 -0.01652 -0.07090 12 O -0.00105 -0.01645 -0.03306 13 O -0.24726 0.40442 0.15860 14 O 0.00005 -0.00058 -0.31452 15 O 0.00009 0.01544 0.48587 16 O -0.45588 -0.00142 -0.64913 17 O 0.45584 -0.00147 -0.64911 18 O -0.00004 0.00041 -0.05950 19 O 0.00156 -0.11717 0.35146 20 O -0.06685 -0.00885 -0.01355 21 O 0.06700 -0.00854 -0.01291 22 O -0.00084 -0.01234 -0.09651 23 O -0.00199 -0.05435 0.10739 24 O 0.03444 0.01702 0.07303 25 O -0.03456 0.01894 0.07554 26 O -0.00119 -0.00107 -0.29358 27 O -0.68691 -0.00877 0.15435 28 O 0.68628 -0.01105 0.15364 29 O 0.00005 -0.02432 -0.36637 30 O -0.00014 -0.00875 0.49428 31 O -0.45236 0.00484 -0.66569 32 O 0.45230 0.00488 -0.66574 33 O 0.00012 -0.05259 -0.08709 34 O 0.00243 0.05038 0.61986 35 O 0.01655 -0.03414 -0.09550 36 O -0.01636 -0.03451 -0.09478 37 O -0.00072 0.07350 -0.00772 38 O 0.00664 0.07297 0.08690 39 O 0.05417 -0.02059 -0.07840 40 O -0.05813 -0.02128 -0.07820 41 O 0.00199 0.05374 -0.22113 42 O -0.21348 -0.24798 0.02237 43 O 0.21072 -0.24783 0.02495 44 O 0.00006 0.00446 1.47283 45 O 0.00003 -0.00926 1.40723 46 O -0.00011 0.01393 1.40504 47 Ru 0.00006 -0.00114 1.65530 48 Ru -0.00001 0.06347 -2.41571 49 Ru -0.00033 -0.04163 0.01152 50 Ru -0.00066 -0.00771 -0.25304 51 Ru -0.00009 -0.01463 -0.07210 52 Ru 0.00034 -0.04584 -0.12948 53 Ru -0.00055 0.06379 0.15145 54 Ru -0.00041 -0.03332 -0.11127 55 Ru 0.00006 -0.00268 1.62851 56 Ru 0.00014 0.00585 -2.36930 57 Ru -0.00025 -0.17294 0.21688 58 Ru -0.00074 0.05706 -0.25914 59 Ru -0.00200 -0.00830 -0.04282 60 Ru -0.00405 -0.00494 -0.17613 61 Ru 0.00018 -0.10406 -0.26754 62 Ru 0.00005 0.00352 1.65050 63 Ru 0.00018 -0.07496 -2.41796 64 Ru 0.00051 0.13350 0.25894 65 Ru -0.00082 -0.01975 -0.23210 66 Ru -0.00372 0.02007 0.01001 67 Ru -0.00269 0.03309 -0.15514 68 O 0.00003 0.07273 0.09770 69 O 0.24258 0.40431 0.15568 70 Ti -0.00226 -0.20049 0.06953 71 Ti -0.00134 -0.06073 0.16837 72 Ti -0.00041 -0.03138 -0.00927 73 O -0.00237 0.09466 0.30519 74 O -0.00024 0.39209 0.28742 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197861 -0.010923 20.132792 ( 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 -0.001089 0.059591 23.384622 ( 0.0000, 0.0000, 0.0000) 9 O 3.198129 -0.015600 22.753211 ( 0.0000, 0.0000, 0.0000) 10 O 1.242793 1.534422 21.421373 ( 0.0000, 0.0000, 0.0000) 11 O 5.153104 1.534605 21.420932 ( 0.0000, 0.0000, 0.0000) 12 O -0.000034 0.055315 25.999938 ( 0.0000, 0.0000, 0.0000) 13 O 4.438652 1.445219 24.666352 ( 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 3.197890 3.089623 20.165873 ( 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 -0.000192 3.058764 23.382943 ( 0.0000, 0.0000, 0.0000) 23 O 3.198005 3.081892 22.550991 ( 0.0000, 0.0000, 0.0000) 24 O 1.228857 4.643804 21.402926 ( 0.0000, 0.0000, 0.0000) 25 O 5.167174 4.643750 21.402849 ( 0.0000, 0.0000, 0.0000) 26 O -0.000054 3.097122 25.736421 ( 0.0000, 0.0000, 0.0000) 27 O 4.495764 4.652547 24.606889 ( 0.0000, 0.0000, 0.0000) 28 O 1.898898 4.652706 24.606592 ( 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 3.198083 6.215019 20.166762 ( 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 -0.000117 6.147319 23.384099 ( 0.0000, 0.0000, 0.0000) 38 O 3.196843 6.198014 22.545628 ( 0.0000, 0.0000, 0.0000) 39 O 1.236746 7.767097 21.457805 ( 0.0000, 0.0000, 0.0000) 40 O 5.159389 7.766665 21.457123 ( 0.0000, 0.0000, 0.0000) 41 O -0.000982 6.139255 25.984043 ( 0.0000, 0.0000, 0.0000) 42 O 4.497009 7.825870 24.645702 ( 0.0000, 0.0000, 0.0000) 43 O 1.897743 7.826034 24.644761 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000205 -0.009989 21.463284 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198059 1.493401 21.448878 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197171 -0.022904 24.928317 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000510 1.513045 24.695260 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000345 3.084479 21.438423 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198144 4.646036 21.408318 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000259 4.718150 24.736541 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000517 6.202903 21.463781 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198143 7.804153 21.458808 ( 0.0000, 0.0000, 0.0000) 68 O 3.196791 -0.060711 26.599742 ( 0.0000, 0.0000, 0.0000) 69 O 1.955327 1.444720 24.665215 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197633 6.255151 24.911730 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197286 3.112927 24.973046 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000193 7.833395 25.065977 ( 0.0000, 0.0000, 0.0000) 73 O 3.196348 2.972314 26.614335 ( 0.0000, 0.0000, 0.0000) 74 O 3.196036 6.075550 26.560868 ( 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 05:47:39 -1.72 +inf -542.400282 4 1 iter: 2 05:48:40 -1.87 -2.25 -563.251220 33 1 iter: 3 05:49:41 -2.01 -1.42 -542.327837 3 1 iter: 4 05:50:42 -2.45 -2.24 -542.165416 4 1 iter: 5 05:51:43 -2.83 -2.32 -541.969746 3 1 iter: 6 05:52:44 -3.58 -2.43 -541.826060 3 1 iter: 7 05:53:45 -3.80 -2.85 -541.830955 2 1 iter: 8 05:54:46 -3.09 -2.74 -541.970677 4 1 iter: 9 05:55:47 -3.37 -2.46 -541.797879 3 1 iter: 10 05:56:46 -3.62 -2.91 -541.801701 3 1 iter: 11 05:57:47 -3.83 -2.84 -541.788205 3 1 iter: 12 05:58:48 -4.09 -2.94 -541.775623 3 1 iter: 13 05:59:48 -3.99 -3.01 -541.757720 2 1 iter: 14 06:00:50 -4.50 -3.24 -541.772507 3 1 iter: 15 06:01:50 -4.34 -3.08 -541.756992 2 1 iter: 16 06:02:51 -4.51 -3.59 -541.755870 2 1 iter: 17 06:03:52 -4.94 -3.47 -541.758090 3 1 iter: 18 06:04:53 -5.05 -3.64 -541.754805 3 1 iter: 19 06:05:54 -5.18 -3.47 -541.755311 3 1 iter: 20 06:06:55 -5.26 -3.61 -541.756877 2 1 iter: 21 06:07:56 -5.53 -3.93 -541.756918 2 1 iter: 22 06:08:57 -5.95 -3.97 -541.756525 2 1 iter: 23 06:09:58 -5.98 -4.15 -541.757561 2 1 iter: 24 06:10:59 -5.64 -3.90 -541.755394 3 1 iter: 25 06:12:00 -6.16 -3.97 -541.756544 2 1 iter: 26 06:13:01 -6.70 -4.34 -541.756052 2 1 iter: 27 06:14:02 -6.95 -4.39 -541.756468 2 1 iter: 28 06:15:03 -6.94 -4.50 -541.756229 2 1 iter: 29 06:16:04 -7.33 -4.59 -541.756400 2 1 iter: 30 06:17:04 -7.54 -4.68 -541.756368 2 1 Converged after 30 iterations. Dipole moment: (-59.794995, -47.225791, -0.706327) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.919275 Potential: -596.910312 External: +0.000000 XC: -400.522344 Entropy (-ST): -1.638901 Local: +25.576463 -------------------------- Free energy: -542.575818 Extrapolated: -541.756368 Dipole-layer corrected work functions: 5.685560, 7.828494 eV Fermi level: -6.75703 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.85269 0.48163 0 338 -6.80474 0.41138 0 339 -6.73815 0.30196 0 340 -6.70354 0.24625 1 337 -6.85544 0.48528 1 338 -6.77297 0.35985 1 339 -6.74071 0.30620 1 340 -6.70954 0.25565 Gap: 0.032 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 0.00708 -0.36528 1 O 0.00001 0.00954 0.46286 2 O -0.45719 -0.00382 -0.66179 3 O 0.45713 -0.00381 -0.66184 4 O 0.00065 -0.02799 -0.08314 5 O 0.00128 -0.04581 0.64839 6 O 0.01146 0.01981 -0.08419 7 O -0.01115 0.01982 -0.08359 8 O 0.00034 -0.00063 -0.02875 9 O -0.00164 -0.02548 -0.01143 10 O 0.02428 -0.00899 -0.07255 11 O -0.02520 -0.00925 -0.07064 12 O -0.00119 -0.01209 -0.05011 13 O -0.14347 0.39982 0.19373 14 O 0.00005 -0.00148 -0.31243 15 O 0.00006 0.01465 0.48283 16 O -0.45496 -0.00143 -0.64837 17 O 0.45491 -0.00146 -0.64837 18 O -0.00032 -0.02442 -0.08268 19 O 0.00123 -0.11138 0.32672 20 O -0.06329 -0.01071 -0.01668 21 O 0.06347 -0.01043 -0.01596 22 O -0.00111 0.04433 -0.04248 23 O -0.00152 -0.02355 0.01964 24 O 0.01878 0.01859 0.05471 25 O -0.01790 0.02039 0.05582 26 O -0.00145 0.02862 -0.32010 27 O -0.28426 0.07284 0.25627 28 O 0.28250 0.07342 0.25665 29 O 0.00006 -0.02459 -0.36459 30 O -0.00020 -0.00713 0.49089 31 O -0.45143 0.00467 -0.66507 32 O 0.45137 0.00470 -0.66511 33 O -0.00099 0.00649 -0.09567 34 O 0.00194 0.04088 0.60805 35 O 0.01621 -0.03540 -0.09002 36 O -0.01600 -0.03569 -0.08920 37 O -0.00048 0.00956 0.03392 38 O 0.00681 0.05899 0.01320 39 O 0.02988 -0.02339 -0.09967 40 O -0.03294 -0.02322 -0.10102 41 O 0.00492 0.01442 -0.23998 42 O -0.14920 -0.23582 0.09390 43 O 0.14662 -0.23630 0.09454 44 O 0.00006 0.00472 1.47609 45 O 0.00002 -0.00897 1.40959 46 O -0.00012 0.01430 1.40812 47 Ru 0.00005 -0.00115 1.65468 48 Ru 0.00000 0.06376 -2.40996 49 Ru -0.00021 -0.04419 -0.00995 50 Ru -0.00065 -0.00517 -0.26664 51 Ru -0.00033 -0.00672 -0.06298 52 Ru -0.00053 0.02746 -0.00389 53 Ru -0.00104 0.06401 0.11609 54 Ru -0.00142 -0.04701 -0.09464 55 Ru 0.00005 -0.00243 1.62686 56 Ru 0.00017 0.00546 -2.36427 57 Ru -0.00014 -0.16593 0.20841 58 Ru -0.00063 0.06423 -0.26255 59 Ru -0.00136 0.00464 -0.02619 60 Ru -0.00294 -0.00297 0.01700 61 Ru -0.00010 -0.09954 -0.28707 62 Ru 0.00004 0.00320 1.64985 63 Ru 0.00020 -0.07476 -2.41309 64 Ru 0.00079 0.12174 0.24802 65 Ru -0.00077 -0.02834 -0.24348 66 Ru -0.00306 0.00465 0.01762 67 Ru -0.00215 -0.04351 -0.04179 68 O -0.00229 0.00626 0.08188 69 O 0.14951 0.40248 0.19154 70 Ti -0.00198 -0.32354 0.40758 71 Ti -0.00194 0.00567 0.41508 72 Ti -0.00102 -0.09936 -0.05127 73 O -0.00253 0.11025 -0.15788 74 O -0.00401 0.34622 -0.25195 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197911 -0.012407 20.131527 ( 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 -0.000954 0.059072 23.379629 ( 0.0000, 0.0000, 0.0000) 9 O 3.198101 -0.016428 22.751279 ( 0.0000, 0.0000, 0.0000) 10 O 1.244054 1.533463 21.418164 ( 0.0000, 0.0000, 0.0000) 11 O 5.151850 1.533633 21.417814 ( 0.0000, 0.0000, 0.0000) 12 O -0.000101 0.056730 25.997895 ( 0.0000, 0.0000, 0.0000) 13 O 4.431038 1.452837 24.668139 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197900 3.090214 20.164111 ( 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 -0.000223 3.055878 23.378234 ( 0.0000, 0.0000, 0.0000) 23 O 3.197905 3.078773 22.550101 ( 0.0000, 0.0000, 0.0000) 24 O 1.228617 4.644400 21.406055 ( 0.0000, 0.0000, 0.0000) 25 O 5.167236 4.644377 21.406132 ( 0.0000, 0.0000, 0.0000) 26 O -0.000103 3.095072 25.722245 ( 0.0000, 0.0000, 0.0000) 27 O 4.479422 4.651749 24.603283 ( 0.0000, 0.0000, 0.0000) 28 O 1.915141 4.651849 24.602981 ( 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 3.198084 6.211990 20.164242 ( 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 -0.000171 6.154268 23.383275 ( 0.0000, 0.0000, 0.0000) 38 O 3.196868 6.200853 22.544291 ( 0.0000, 0.0000, 0.0000) 39 O 1.238243 7.766196 21.454100 ( 0.0000, 0.0000, 0.0000) 40 O 5.157712 7.765767 21.453474 ( 0.0000, 0.0000, 0.0000) 41 O -0.000815 6.138870 25.973059 ( 0.0000, 0.0000, 0.0000) 42 O 4.490544 7.823914 24.643445 ( 0.0000, 0.0000, 0.0000) 43 O 1.904114 7.824208 24.642515 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000201 -0.010926 21.459127 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198076 1.491164 21.446692 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197143 -0.022083 24.937064 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000538 1.510452 24.689209 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000267 3.083469 21.435882 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197975 4.645403 21.406408 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000284 4.714563 24.724282 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000360 6.204044 21.463997 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198028 7.804686 21.455857 ( 0.0000, 0.0000, 0.0000) 68 O 3.196743 -0.056988 26.605924 ( 0.0000, 0.0000, 0.0000) 69 O 1.963004 1.452357 24.666927 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197534 6.248189 24.927425 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197213 3.108931 24.992586 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000210 7.833441 25.063954 ( 0.0000, 0.0000, 0.0000) 73 O 3.196206 2.979166 26.638003 ( 0.0000, 0.0000, 0.0000) 74 O 3.195884 6.096829 26.580382 ( 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 06:19:20 -1.92 +inf -542.370751 3 1 iter: 2 06:20:21 -1.70 -2.23 -588.150860 3 1 iter: 3 06:21:22 -2.18 -1.26 -548.374183 4 1 iter: 4 06:22:23 -2.08 -1.73 -541.974523 3 1 iter: 5 06:23:24 -2.88 -2.49 -541.884546 4 1 iter: 6 06:24:26 -3.48 -2.66 -541.828974 3 1 iter: 7 06:25:27 -3.63 -3.05 -541.826857 3 1 iter: 8 06:26:28 -4.00 -2.91 -541.828472 3 1 iter: 9 06:27:28 -3.60 -2.98 -541.803907 3 1 iter: 10 06:28:30 -3.89 -3.35 -541.829027 3 1 iter: 11 06:29:31 -4.23 -2.90 -541.807142 3 1 iter: 12 06:30:32 -4.62 -3.29 -541.808473 2 1 iter: 13 06:31:33 -4.33 -3.22 -541.798810 3 1 iter: 14 06:32:33 -4.77 -3.59 -541.800856 3 1 iter: 15 06:33:34 -4.75 -3.64 -541.798280 3 1 iter: 16 06:34:35 -5.19 -3.63 -541.801892 3 1 iter: 17 06:35:35 -5.14 -3.50 -541.798452 2 1 iter: 18 06:36:37 -5.56 -3.75 -541.798658 2 1 iter: 19 06:37:38 -5.83 -3.83 -541.798836 2 1 iter: 20 06:38:39 -5.58 -4.03 -541.799692 2 1 iter: 21 06:39:40 -6.05 -4.11 -541.798729 3 1 iter: 22 06:40:41 -5.85 -4.04 -541.800468 2 1 iter: 23 06:41:42 -6.45 -3.89 -541.799666 2 1 iter: 24 06:42:43 -6.72 -4.28 -541.799685 2 1 iter: 25 06:43:44 -6.78 -4.36 -541.799887 2 1 iter: 26 06:44:45 -6.80 -4.19 -541.799532 2 1 iter: 27 06:45:46 -6.59 -4.53 -541.799291 2 1 iter: 28 06:46:47 -7.19 -4.70 -541.799426 2 1 iter: 29 06:47:47 -7.12 -4.72 -541.799115 2 1 iter: 30 06:48:48 -7.45 -4.48 -541.799330 2 1 Converged after 30 iterations. Dipole moment: (-59.787058, -47.427287, -0.715099) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.089977 Potential: -596.336006 External: +0.000000 XC: -400.323294 Entropy (-ST): -1.637166 Local: +25.588576 -------------------------- Free energy: -542.617913 Extrapolated: -541.799330 Dipole-layer corrected work functions: 5.685962, 7.855512 eV Fermi level: -6.77074 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.86547 0.48039 0 338 -6.82199 0.41693 0 339 -6.74922 0.29760 0 340 -6.71709 0.24601 1 337 -6.86746 0.48304 1 338 -6.78558 0.35803 1 339 -6.75322 0.30422 1 340 -6.72506 0.25851 Gap: 0.032 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 0.00698 -0.36379 1 O -0.00004 0.00893 0.45846 2 O -0.45793 -0.00375 -0.66223 3 O 0.45789 -0.00373 -0.66228 4 O 0.00048 -0.01917 -0.10579 5 O 0.00116 -0.04829 0.62442 6 O 0.01120 0.01943 -0.08318 7 O -0.01093 0.01940 -0.08259 8 O -0.00151 0.01793 0.02305 9 O -0.00141 -0.00994 -0.03832 10 O -0.00090 -0.00069 -0.06661 11 O -0.00027 -0.00092 -0.06603 12 O -0.00122 -0.00545 -0.07366 13 O 0.03069 0.27892 0.19791 14 O 0.00004 -0.00223 -0.31123 15 O 0.00002 0.01385 0.48041 16 O -0.45562 -0.00148 -0.64848 17 O 0.45557 -0.00151 -0.64849 18 O -0.00062 -0.02229 -0.06983 19 O 0.00093 -0.10391 0.30668 20 O -0.06058 -0.01214 -0.02147 21 O 0.06077 -0.01191 -0.02074 22 O -0.00140 0.08240 -0.03097 23 O -0.00109 0.00780 -0.06384 24 O -0.00330 0.01346 0.03143 25 O 0.00368 0.01454 0.03140 26 O -0.00179 0.08880 -0.25283 27 O 0.02462 0.04231 0.31583 28 O -0.02676 0.04438 0.31608 29 O 0.00007 -0.02473 -0.36367 30 O -0.00023 -0.00564 0.48768 31 O -0.45218 0.00464 -0.66543 32 O 0.45212 0.00465 -0.66548 33 O -0.00215 0.02921 -0.06738 34 O 0.00150 0.03054 0.59539 35 O 0.01684 -0.03642 -0.09000 36 O -0.01663 -0.03659 -0.08913 37 O -0.00058 -0.03864 0.01982 38 O 0.00632 0.04032 -0.06785 39 O -0.00598 -0.02612 -0.11139 40 O 0.00417 -0.02438 -0.11171 41 O 0.00185 0.00883 -0.20873 42 O -0.08317 -0.17385 0.13175 43 O 0.08156 -0.17495 0.13151 44 O 0.00004 0.00492 1.47683 45 O 0.00001 -0.00889 1.40937 46 O -0.00010 0.01471 1.40834 47 Ru 0.00004 -0.00105 1.65384 48 Ru 0.00002 0.06466 -2.41163 49 Ru -0.00003 -0.04584 -0.03475 50 Ru -0.00060 -0.00228 -0.27976 51 Ru -0.00074 -0.00046 -0.06187 52 Ru -0.00133 0.06157 0.07559 53 Ru -0.00002 0.03973 0.03820 54 Ru -0.00066 -0.06498 -0.06100 55 Ru 0.00004 -0.00228 1.62564 56 Ru 0.00018 0.00523 -2.36715 57 Ru -0.00001 -0.16243 0.19259 58 Ru -0.00051 0.07056 -0.26701 59 Ru -0.00067 0.01426 -0.02738 60 Ru -0.00120 -0.00032 0.14530 61 Ru -0.00043 -0.08964 -0.26080 62 Ru 0.00003 0.00283 1.64925 63 Ru 0.00019 -0.07524 -2.41514 64 Ru 0.00092 0.11426 0.22796 65 Ru -0.00070 -0.03667 -0.25315 66 Ru -0.00195 -0.00409 -0.00094 67 Ru -0.00117 -0.07905 0.03857 68 O -0.00131 -0.00387 0.11450 69 O -0.01872 0.28494 0.20146 70 Ti -0.00146 -0.29879 0.42024 71 Ti -0.00112 0.08184 0.45437 72 Ti -0.00135 -0.15417 -0.08699 73 O 0.00103 0.09316 -0.20941 74 O 0.00168 0.34509 -0.25062 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197979 -0.014441 20.128539 ( 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 -0.000816 0.058932 23.374033 ( 0.0000, 0.0000, 0.0000) 9 O 3.198050 -0.017458 22.748115 ( 0.0000, 0.0000, 0.0000) 10 O 1.245385 1.532321 21.413275 ( 0.0000, 0.0000, 0.0000) 11 O 5.150512 1.532470 21.413032 ( 0.0000, 0.0000, 0.0000) 12 O -0.000203 0.058544 25.994060 ( 0.0000, 0.0000, 0.0000) 13 O 4.423588 1.464738 24.673063 ( 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 3.197903 3.090813 20.161196 ( 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 -0.000282 3.053609 23.371852 ( 0.0000, 0.0000, 0.0000) 23 O 3.197766 3.075318 22.547432 ( 0.0000, 0.0000, 0.0000) 24 O 1.228011 4.645265 21.410241 ( 0.0000, 0.0000, 0.0000) 25 O 5.167602 4.645289 21.410503 ( 0.0000, 0.0000, 0.0000) 26 O -0.000193 3.094249 25.701551 ( 0.0000, 0.0000, 0.0000) 27 O 4.461627 4.650717 24.603383 ( 0.0000, 0.0000, 0.0000) 28 O 1.932780 4.650786 24.603076 ( 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 3.198044 6.208597 20.160559 ( 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 -0.000251 6.162263 23.382113 ( 0.0000, 0.0000, 0.0000) 38 O 3.196984 6.204899 22.540890 ( 0.0000, 0.0000, 0.0000) 39 O 1.239675 7.764656 21.447792 ( 0.0000, 0.0000, 0.0000) 40 O 5.156039 7.764272 21.447253 ( 0.0000, 0.0000, 0.0000) 41 O -0.000621 6.138580 25.956659 ( 0.0000, 0.0000, 0.0000) 42 O 4.481729 7.819902 24.642639 ( 0.0000, 0.0000, 0.0000) 43 O 1.912801 7.820340 24.641712 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000180 -0.012083 21.452956 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198072 1.489240 21.445478 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197122 -0.020812 24.947830 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000572 1.506029 24.680966 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000167 3.082442 21.432166 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197764 4.644632 21.406895 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000327 4.708836 24.705425 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000146 6.205414 21.464005 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197876 7.804149 21.453268 ( 0.0000, 0.0000, 0.0000) 68 O 3.196678 -0.052335 26.615788 ( 0.0000, 0.0000, 0.0000) 69 O 1.970763 1.464405 24.671882 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197397 6.236118 24.950755 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197119 3.105618 25.021627 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000253 7.830908 25.059874 ( 0.0000, 0.0000, 0.0000) 73 O 3.196089 2.988755 26.667684 ( 0.0000, 0.0000, 0.0000) 74 O 3.195791 6.128516 26.604793 ( 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 06:51:04 -1.66 +inf -541.950852 4 1 iter: 2 06:52:05 -2.26 -2.61 -545.177356 3 1 iter: 3 06:53:07 -2.58 -1.87 -542.312223 3 1 iter: 4 06:54:07 -3.04 -2.24 -541.884912 3 1 iter: 5 06:55:08 -3.61 -2.77 -541.858043 3 1 iter: 6 06:56:09 -3.90 -2.97 -541.843922 2 1 iter: 7 06:57:10 -3.96 -3.21 -541.843235 3 1 iter: 8 06:58:11 -4.18 -3.27 -541.838791 3 1 iter: 9 06:59:11 -4.56 -3.28 -541.841167 3 1 iter: 10 07:00:12 -4.63 -3.40 -541.841244 3 1 iter: 11 07:01:13 -4.59 -3.31 -541.839949 3 1 iter: 12 07:02:14 -4.74 -3.23 -541.838600 3 1 iter: 13 07:03:15 -5.18 -3.83 -541.838245 2 1 iter: 14 07:04:16 -5.58 -3.69 -541.838771 2 1 iter: 15 07:05:17 -5.77 -4.03 -541.838582 2 1 iter: 16 07:06:18 -5.95 -3.81 -541.839145 2 1 iter: 17 07:07:19 -6.25 -4.18 -541.838983 2 1 iter: 18 07:08:20 -6.08 -4.18 -541.839579 2 1 iter: 19 07:09:21 -6.20 -4.04 -541.839349 2 1 iter: 20 07:10:21 -6.32 -4.36 -541.839492 2 1 iter: 21 07:11:18 -6.47 -4.24 -541.838423 2 1 iter: 22 07:12:12 -6.33 -3.84 -541.839588 2 1 iter: 23 07:13:11 -6.91 -4.25 -541.839335 2 1 iter: 24 07:14:12 -7.15 -4.43 -541.839213 2 1 iter: 25 07:15:13 -7.37 -4.68 -541.839125 2 1 iter: 26 07:16:14 -7.79 -4.97 -541.839107 2 1 Converged after 26 iterations. Dipole moment: (-59.767367, -47.727432, -0.726079) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.921009 Potential: -596.269018 External: +0.000000 XC: -400.272280 Entropy (-ST): -1.634463 Local: +25.598413 -------------------------- Free energy: -542.656338 Extrapolated: -541.839107 Dipole-layer corrected work functions: 5.685702, 7.888564 eV Fermi level: -6.78713 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.88095 0.47915 0 338 -6.84506 0.42727 0 339 -6.76160 0.29101 0 340 -6.73410 0.24696 1 337 -6.88134 0.47967 1 338 -6.80098 0.35638 1 339 -6.76907 0.30332 1 340 -6.74548 0.26490 Gap: 0.032 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.00679 -0.36119 1 O -0.00011 0.00837 0.45164 2 O -0.45788 -0.00378 -0.66187 3 O 0.45785 -0.00376 -0.66191 4 O 0.00026 -0.00521 -0.08878 5 O 0.00099 -0.05161 0.58650 6 O 0.01186 0.01930 -0.08358 7 O -0.01164 0.01920 -0.08300 8 O -0.00276 0.02745 0.03913 9 O -0.00071 0.00790 -0.03200 10 O -0.02921 0.01116 -0.05559 11 O 0.02757 0.01105 -0.05620 12 O -0.00059 -0.01182 -0.09831 13 O 0.20181 0.08254 0.16619 14 O 0.00003 -0.00355 -0.30916 15 O -0.00004 0.01168 0.47921 16 O -0.45542 -0.00169 -0.64767 17 O 0.45538 -0.00171 -0.64769 18 O -0.00110 -0.00959 -0.02723 19 O 0.00059 -0.09397 0.27331 20 O -0.05715 -0.01368 -0.02756 21 O 0.05732 -0.01354 -0.02687 22 O -0.00202 0.11186 -0.05315 23 O -0.00024 0.05151 -0.11231 24 O -0.02662 -0.00221 0.00004 25 O 0.02669 -0.00282 -0.00199 26 O -0.00136 0.06783 -0.16302 27 O 0.35455 0.04848 0.32701 28 O -0.35095 0.04902 0.32691 29 O 0.00007 -0.02480 -0.36098 30 O -0.00023 -0.00266 0.48532 31 O -0.45218 0.00483 -0.66499 32 O 0.45213 0.00483 -0.66504 33 O -0.00350 0.03941 -0.00606 34 O 0.00092 0.01523 0.57302 35 O 0.01888 -0.03833 -0.09148 36 O -0.01868 -0.03833 -0.09059 37 O -0.00087 -0.09224 -0.00904 38 O 0.00478 0.00442 -0.10947 39 O -0.04678 -0.01702 -0.10837 40 O 0.04556 -0.01378 -0.10697 41 O 0.00194 0.02936 -0.19753 42 O 0.00853 -0.09545 0.15475 43 O -0.00597 -0.09963 0.15484 44 O 0.00002 0.00539 1.48028 45 O -0.00001 -0.00932 1.41176 46 O -0.00008 0.01540 1.41132 47 Ru 0.00003 -0.00053 1.65487 48 Ru 0.00006 0.06584 -2.41186 49 Ru 0.00026 -0.04723 -0.06229 50 Ru -0.00052 0.00301 -0.29414 51 Ru -0.00116 0.01006 -0.05746 52 Ru -0.00206 0.06455 0.11030 53 Ru 0.00193 0.00819 0.02695 54 Ru 0.00115 -0.05814 0.01170 55 Ru 0.00003 -0.00284 1.62625 56 Ru 0.00017 0.00457 -2.36939 57 Ru 0.00014 -0.15809 0.17901 58 Ru -0.00031 0.07872 -0.26973 59 Ru 0.00009 0.02085 -0.04530 60 Ru 0.00092 -0.00211 0.21704 61 Ru -0.00105 -0.08141 -0.17737 62 Ru 0.00002 0.00269 1.65021 63 Ru 0.00017 -0.07558 -2.41501 64 Ru 0.00095 0.10534 0.20806 65 Ru -0.00057 -0.04847 -0.26212 66 Ru -0.00047 -0.00879 -0.04569 67 Ru 0.00014 -0.07437 0.07868 68 O -0.00206 -0.00755 0.05771 69 O -0.19469 0.08447 0.17269 70 Ti -0.00119 -0.15368 0.29658 71 Ti 0.00155 0.18001 0.35670 72 Ti -0.00139 -0.21867 -0.11416 73 O -0.00616 -0.00124 -0.16005 74 O -0.00076 0.26921 -0.20850 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.198023 -0.015727 20.125408 ( 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 -0.000784 0.059473 23.371499 ( 0.0000, 0.0000, 0.0000) 9 O 3.198002 -0.018087 22.746293 ( 0.0000, 0.0000, 0.0000) 10 O 1.245748 1.531919 21.409298 ( 0.0000, 0.0000, 0.0000) 11 O 5.150111 1.532052 21.409111 ( 0.0000, 0.0000, 0.0000) 12 O -0.000270 0.059001 25.989954 ( 0.0000, 0.0000, 0.0000) 13 O 4.422137 1.475326 24.680267 ( 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 3.197880 3.090923 20.158832 ( 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 -0.000358 3.054816 23.367128 ( 0.0000, 0.0000, 0.0000) 23 O 3.197680 3.074578 22.545121 ( 0.0000, 0.0000, 0.0000) 24 O 1.227459 4.645748 21.412782 ( 0.0000, 0.0000, 0.0000) 25 O 5.168032 4.645794 21.413105 ( 0.0000, 0.0000, 0.0000) 26 O -0.000273 3.095011 25.685789 ( 0.0000, 0.0000, 0.0000) 27 O 4.455374 4.651466 24.611612 ( 0.0000, 0.0000, 0.0000) 28 O 1.939038 4.651524 24.611305 ( 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 3.197947 6.207428 20.158089 ( 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 -0.000314 6.164720 23.381224 ( 0.0000, 0.0000, 0.0000) 38 O 3.197217 6.207537 22.537960 ( 0.0000, 0.0000, 0.0000) 39 O 1.239783 7.763407 21.441967 ( 0.0000, 0.0000, 0.0000) 40 O 5.155761 7.763105 21.441499 ( 0.0000, 0.0000, 0.0000) 41 O -0.000458 6.139558 25.942940 ( 0.0000, 0.0000, 0.0000) 42 O 4.475868 7.813981 24.645831 ( 0.0000, 0.0000, 0.0000) 43 O 1.918641 7.814400 24.644925 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000144 -0.012526 21.448298 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198029 1.489128 21.446001 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197144 -0.019428 24.954555 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000570 1.502486 24.676473 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000105 3.082309 21.429088 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197655 4.644187 21.409985 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000373 4.703505 24.690695 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000008 6.206078 21.463132 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197786 7.802793 21.452341 ( 0.0000, 0.0000, 0.0000) 68 O 3.196592 -0.050040 26.622267 ( 0.0000, 0.0000, 0.0000) 69 O 1.972507 1.475107 24.679221 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197295 6.226049 24.965539 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197100 3.107270 25.040631 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000306 7.824793 25.055542 ( 0.0000, 0.0000, 0.0000) 73 O 3.195868 2.993597 26.682832 ( 0.0000, 0.0000, 0.0000) 74 O 3.195697 6.151264 26.615858 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:18:30 -1.99 +inf -541.926022 3 1 iter: 2 07:19:31 -2.55 -2.77 -544.721288 3 1 iter: 3 07:20:32 -2.90 -1.84 -541.908663 4 1 iter: 4 07:21:33 -3.46 -2.80 -541.888239 3 1 iter: 5 07:22:34 -4.01 -3.05 -541.875665 3 1 iter: 6 07:23:36 -4.21 -3.21 -541.877580 3 1 iter: 7 07:24:37 -4.41 -3.14 -541.869793 3 1 iter: 8 07:25:37 -4.77 -3.36 -541.869642 3 1 iter: 9 07:26:38 -4.93 -3.49 -541.869388 2 1 iter: 10 07:27:39 -4.95 -3.51 -541.869501 3 1 iter: 11 07:28:40 -5.20 -3.41 -541.868772 3 1 iter: 12 07:29:40 -5.19 -3.70 -541.872408 3 1 iter: 13 07:30:42 -5.55 -3.44 -541.868258 3 1 iter: 14 07:31:43 -5.64 -3.88 -541.869253 2 1 iter: 15 07:32:44 -5.84 -3.99 -541.869304 2 1 iter: 16 07:33:45 -6.11 -3.92 -541.869159 2 1 iter: 17 07:34:46 -6.37 -4.10 -541.868928 2 1 iter: 18 07:35:47 -6.68 -4.15 -541.869384 2 1 iter: 19 07:36:48 -6.65 -4.05 -541.868599 2 1 iter: 20 07:37:49 -6.77 -4.13 -541.868927 2 1 iter: 21 07:38:50 -6.66 -4.40 -541.868979 2 1 iter: 22 07:39:50 -6.72 -4.42 -541.868947 2 1 iter: 23 07:40:51 -6.98 -4.57 -541.868698 2 1 iter: 24 07:41:52 -7.06 -4.52 -541.869009 2 1 iter: 25 07:42:53 -7.42 -4.45 -541.868778 2 1 Converged after 25 iterations. Dipole moment: (-59.748180, -47.930113, -0.730742) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.249353 Potential: -597.371373 External: +0.000000 XC: -400.527293 Entropy (-ST): -1.632087 Local: +25.596579 -------------------------- Free energy: -542.684821 Extrapolated: -541.868778 Dipole-layer corrected work functions: 5.686061, 7.903069 eV Fermi level: -6.79456 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.88739 0.47782 0 338 -6.85958 0.43804 0 339 -6.76614 0.28628 0 340 -6.74228 0.24812 1 337 -6.88692 0.47718 1 338 -6.80774 0.35525 1 339 -6.77784 0.30553 1 340 -6.75565 0.26928 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.00610 -0.35976 1 O -0.00016 0.00791 0.44696 2 O -0.45805 -0.00399 -0.66260 3 O 0.45803 -0.00397 -0.66264 4 O 0.00006 0.00753 -0.02813 5 O 0.00089 -0.05436 0.54955 6 O 0.01296 0.01950 -0.08625 7 O -0.01277 0.01934 -0.08567 8 O -0.00207 0.01813 0.00481 9 O -0.00024 0.02451 0.00675 10 O -0.03699 0.02035 -0.04228 11 O 0.03470 0.02037 -0.04283 12 O -0.00014 -0.02398 -0.10835 13 O 0.23121 -0.04769 0.13967 14 O 0.00003 -0.00411 -0.30835 15 O -0.00006 0.00964 0.48074 16 O -0.45551 -0.00184 -0.64790 17 O 0.45548 -0.00184 -0.64792 18 O -0.00119 0.01049 0.02845 19 O 0.00043 -0.08657 0.24169 20 O -0.05478 -0.01419 -0.03246 21 O 0.05491 -0.01415 -0.03189 22 O -0.00171 0.09662 -0.07736 23 O 0.00043 0.06500 -0.08603 24 O -0.03195 -0.01166 -0.01959 25 O 0.03115 -0.01357 -0.02247 26 O 0.00004 0.06849 -0.05919 27 O 0.46147 0.01511 0.28741 28 O -0.46211 0.01462 0.28218 29 O 0.00007 -0.02474 -0.35991 30 O -0.00017 -0.00022 0.48563 31 O -0.45245 0.00517 -0.66563 32 O 0.45241 0.00515 -0.66567 33 O -0.00303 0.02335 0.05052 34 O 0.00052 0.00374 0.54987 35 O 0.02079 -0.04003 -0.09486 36 O -0.02062 -0.03988 -0.09402 37 O -0.00078 -0.09237 -0.05184 38 O 0.00186 -0.02337 -0.09402 39 O -0.05437 -0.00264 -0.08646 40 O 0.05337 0.00067 -0.08379 41 O -0.00019 0.07144 -0.12421 42 O 0.08003 0.01712 0.14224 43 O -0.07748 0.01357 0.14337 44 O 0.00001 0.00551 1.48083 45 O -0.00002 -0.00984 1.41164 46 O -0.00005 0.01595 1.41131 47 Ru 0.00002 -0.00011 1.65397 48 Ru 0.00008 0.06654 -2.41751 49 Ru 0.00048 -0.04656 -0.08130 50 Ru -0.00046 0.00703 -0.30542 51 Ru -0.00143 0.01873 -0.04561 52 Ru -0.00199 0.02818 0.06855 53 Ru 0.00271 -0.01809 0.02418 54 Ru 0.00259 -0.07355 0.06777 55 Ru 0.00002 -0.00359 1.62572 56 Ru 0.00013 0.00429 -2.37655 57 Ru 0.00022 -0.15634 0.17081 58 Ru -0.00017 0.08203 -0.27363 59 Ru 0.00031 0.01981 -0.07347 60 Ru 0.00197 -0.00132 0.16366 61 Ru -0.00064 -0.06425 -0.08857 62 Ru 0.00002 0.00286 1.64947 63 Ru 0.00013 -0.07585 -2.41993 64 Ru 0.00073 0.10224 0.19604 65 Ru -0.00045 -0.05452 -0.26860 66 Ru 0.00058 -0.01042 -0.08655 67 Ru 0.00063 -0.02543 0.04754 68 O -0.00200 -0.00178 0.01984 69 O -0.23216 -0.04833 0.13987 70 Ti -0.00143 -0.02052 0.12174 71 Ti 0.00221 0.18951 0.22054 72 Ti -0.00045 -0.22698 -0.12404 73 O -0.00061 0.02597 0.00568 74 O -0.00901 0.20053 -0.00996 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.198079 -0.017162 20.121327 ( 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 -0.000769 0.060408 23.367858 ( 0.0000, 0.0000, 0.0000) 9 O 3.197935 -0.018331 22.744644 ( 0.0000, 0.0000, 0.0000) 10 O 1.245479 1.531833 21.403259 ( 0.0000, 0.0000, 0.0000) 11 O 5.150275 1.531945 21.403142 ( 0.0000, 0.0000, 0.0000) 12 O -0.000358 0.058774 25.982444 ( 0.0000, 0.0000, 0.0000) 13 O 4.424379 1.487744 24.692382 ( 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 3.197825 3.091530 20.156808 ( 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 -0.000488 3.058168 23.359139 ( 0.0000, 0.0000, 0.0000) 23 O 3.197577 3.075013 22.541806 ( 0.0000, 0.0000, 0.0000) 24 O 1.226042 4.646078 21.415646 ( 0.0000, 0.0000, 0.0000) 25 O 5.169280 4.646112 21.415987 ( 0.0000, 0.0000, 0.0000) 26 O -0.000362 3.097332 25.664690 ( 0.0000, 0.0000, 0.0000) 27 O 4.455907 4.652622 24.627920 ( 0.0000, 0.0000, 0.0000) 28 O 1.938443 4.652641 24.627452 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197768 6.206101 20.156304 ( 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 -0.000411 6.166265 23.378839 ( 0.0000, 0.0000, 0.0000) 38 O 3.197489 6.210560 22.533587 ( 0.0000, 0.0000, 0.0000) 39 O 1.238903 7.761857 21.432747 ( 0.0000, 0.0000, 0.0000) 40 O 5.156393 7.761725 21.432433 ( 0.0000, 0.0000, 0.0000) 41 O -0.000257 6.143004 25.923177 ( 0.0000, 0.0000, 0.0000) 42 O 4.470215 7.807393 24.652688 ( 0.0000, 0.0000, 0.0000) 43 O 1.924320 7.807724 24.651834 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000066 -0.012663 21.441238 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197936 1.489178 21.447581 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197230 -0.017990 24.963589 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000507 1.495985 24.671681 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000030 3.082486 21.423257 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197553 4.643452 21.416894 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000440 4.695098 24.669353 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000157 6.206748 21.459837 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197679 7.800891 21.451629 ( 0.0000, 0.0000, 0.0000) 68 O 3.196435 -0.047046 26.631241 ( 0.0000, 0.0000, 0.0000) 69 O 1.970540 1.487634 24.691429 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197128 6.212676 24.986214 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197120 3.112638 25.068947 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000375 7.812313 25.047211 ( 0.0000, 0.0000, 0.0000) 73 O 3.195633 3.001244 26.703486 ( 0.0000, 0.0000, 0.0000) 74 O 3.195281 6.185445 26.630591 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:45:09 -1.65 +inf -542.594998 4 1 iter: 2 07:46:10 -1.61 -2.21 -589.885091 36 1 iter: 3 07:47:10 -1.94 -1.37 -542.335440 35 1 iter: 4 07:48:11 -2.41 -2.32 -541.929922 4 1 iter: 5 07:49:12 -3.12 -2.84 -541.915201 3 1 iter: 6 07:50:12 -3.43 -3.05 -541.924822 3 1 iter: 7 07:51:14 -4.05 -2.94 -541.910787 3 1 iter: 8 07:52:15 -4.13 -3.10 -541.908996 3 1 iter: 9 07:53:16 -4.47 -3.07 -541.907325 3 1 iter: 10 07:54:17 -4.65 -3.32 -541.905675 2 1 iter: 11 07:55:18 -4.62 -3.25 -541.907042 3 1 iter: 12 07:56:19 -4.80 -3.29 -541.907042 3 1 iter: 13 07:57:20 -4.72 -3.21 -541.911399 3 1 iter: 14 07:58:21 -5.26 -3.26 -541.906579 3 1 iter: 15 07:59:22 -5.40 -3.56 -541.904798 2 1 iter: 16 08:00:22 -5.73 -3.98 -541.904787 2 1 iter: 17 08:01:23 -6.10 -4.04 -541.904592 2 1 iter: 18 08:02:24 -6.03 -3.95 -541.904864 3 1 iter: 19 08:03:28 -5.95 -4.11 -541.905231 2 1 iter: 20 08:04:32 -6.55 -4.21 -541.904903 2 1 iter: 21 08:05:33 -6.82 -4.47 -541.905038 2 1 iter: 22 08:06:34 -6.96 -4.55 -541.904947 2 1 iter: 23 08:07:35 -7.22 -4.61 -541.904776 2 1 iter: 24 08:08:37 -7.49 -4.57 -541.904894 2 1 Converged after 24 iterations. Dipole moment: (-59.720063, -48.258493, -0.733771) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +433.742398 Potential: -599.396242 External: +0.000000 XC: -401.018264 Entropy (-ST): -1.628002 Local: +25.581214 -------------------------- Free energy: -542.718895 Extrapolated: -541.904894 Dipole-layer corrected work functions: 5.686134, 7.912333 eV Fermi level: -6.79923 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.89139 0.47691 0 338 -6.87448 0.45314 0 339 -6.76653 0.27931 0 340 -6.74850 0.25055 1 337 -6.88927 0.47401 1 338 -6.81212 0.35479 1 339 -6.78787 0.31441 1 340 -6.76136 0.27096 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.00458 -0.35575 1 O -0.00024 0.00704 0.44333 2 O -0.45752 -0.00417 -0.66262 3 O 0.45751 -0.00415 -0.66265 4 O -0.00017 0.01002 0.04867 5 O 0.00069 -0.05771 0.50316 6 O 0.01389 0.02068 -0.08961 7 O -0.01374 0.02044 -0.08904 8 O -0.00159 0.01292 -0.06101 9 O -0.00024 0.04544 0.05657 10 O -0.02107 0.02387 -0.03687 11 O 0.01850 0.02387 -0.03743 12 O -0.00004 -0.02510 -0.13174 13 O 0.12929 -0.16671 0.10068 14 O 0.00001 -0.00564 -0.30592 15 O -0.00008 0.00685 0.48627 16 O -0.45507 -0.00187 -0.64736 17 O 0.45506 -0.00186 -0.64738 18 O -0.00099 0.03849 0.07341 19 O 0.00028 -0.07579 0.19154 20 O -0.05322 -0.01415 -0.03712 21 O 0.05327 -0.01424 -0.03683 22 O -0.00012 0.06646 -0.06368 23 O 0.00086 0.05429 -0.02836 24 O -0.01866 -0.01917 -0.03604 25 O 0.01701 -0.02151 -0.03920 26 O -0.00022 -0.02085 0.09865 27 O 0.40767 -0.01158 0.24362 28 O -0.40508 -0.01191 0.24802 29 O 0.00006 -0.02373 -0.35664 30 O -0.00005 0.00318 0.48942 31 O -0.45222 0.00535 -0.66540 32 O 0.45220 0.00532 -0.66544 33 O -0.00128 -0.00869 0.08540 34 O -0.00004 -0.01446 0.50906 35 O 0.02276 -0.04314 -0.09941 36 O -0.02264 -0.04276 -0.09872 37 O -0.00084 -0.04819 -0.11009 38 O 0.00001 -0.04356 -0.03848 39 O -0.00394 0.00958 -0.03818 40 O 0.00338 0.01145 -0.03712 41 O -0.00209 0.08647 0.00507 42 O 0.06737 0.10087 0.11807 43 O -0.07116 0.10251 0.11633 44 O 0.00000 0.00522 1.48182 45 O -0.00003 -0.00994 1.41207 46 O -0.00002 0.01617 1.41164 47 Ru 0.00001 0.00009 1.65161 48 Ru 0.00010 0.06755 -2.42133 49 Ru 0.00081 -0.04455 -0.10348 50 Ru -0.00039 0.01239 -0.32463 51 Ru -0.00141 0.03256 -0.02161 52 Ru -0.00153 -0.01977 -0.00070 53 Ru 0.00175 -0.04586 0.00674 54 Ru 0.00283 -0.06452 0.14365 55 Ru 0.00000 -0.00420 1.62418 56 Ru 0.00007 0.00420 -2.38275 57 Ru 0.00026 -0.15038 0.17432 58 Ru 0.00000 0.08607 -0.28317 59 Ru 0.00030 0.02070 -0.09727 60 Ru 0.00230 0.00500 0.03389 61 Ru -0.00015 -0.01329 0.08127 62 Ru 0.00001 0.00300 1.64751 63 Ru 0.00008 -0.07663 -2.42264 64 Ru 0.00028 0.09626 0.19622 65 Ru -0.00027 -0.06195 -0.28099 66 Ru 0.00173 -0.00789 -0.13045 67 Ru 0.00065 0.05530 -0.00577 68 O -0.00346 0.00396 -0.02048 69 O -0.13784 -0.16555 0.09972 70 Ti -0.00061 0.15454 -0.08476 71 Ti 0.00254 0.09654 -0.11413 72 Ti 0.00202 -0.22419 -0.12334 73 O -0.00499 0.05109 0.27154 74 O -0.00345 0.10877 0.27326 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.198106 -0.017795 20.119544 ( 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 -0.000810 0.061338 23.365101 ( 0.0000, 0.0000, 0.0000) 9 O 3.197883 -0.017642 22.745156 ( 0.0000, 0.0000, 0.0000) 10 O 1.244917 1.532304 21.398875 ( 0.0000, 0.0000, 0.0000) 11 O 5.150719 1.532403 21.398787 ( 0.0000, 0.0000, 0.0000) 12 O -0.000411 0.057685 25.975384 ( 0.0000, 0.0000, 0.0000) 13 O 4.428107 1.493479 24.702611 ( 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 3.197768 3.092486 20.156783 ( 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 -0.000568 3.062271 23.353649 ( 0.0000, 0.0000, 0.0000) 23 O 3.197532 3.076694 22.540618 ( 0.0000, 0.0000, 0.0000) 24 O 1.225004 4.645918 21.416535 ( 0.0000, 0.0000, 0.0000) 25 O 5.170233 4.645910 21.416807 ( 0.0000, 0.0000, 0.0000) 26 O -0.000427 3.098553 25.654380 ( 0.0000, 0.0000, 0.0000) 27 O 4.463834 4.653765 24.644876 ( 0.0000, 0.0000, 0.0000) 28 O 1.930570 4.653766 24.644449 ( 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 3.197629 6.205564 20.156655 ( 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 -0.000483 6.165335 23.375660 ( 0.0000, 0.0000, 0.0000) 38 O 3.197661 6.211620 22.531677 ( 0.0000, 0.0000, 0.0000) 39 O 1.238411 7.761096 21.426436 ( 0.0000, 0.0000, 0.0000) 40 O 5.156732 7.761102 21.426212 ( 0.0000, 0.0000, 0.0000) 41 O -0.000169 6.147144 25.911818 ( 0.0000, 0.0000, 0.0000) 42 O 4.467836 7.803906 24.660038 ( 0.0000, 0.0000, 0.0000) 43 O 1.926638 7.804197 24.659165 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000009 -0.011978 21.436742 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197844 1.489353 21.448823 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197310 -0.017543 24.967972 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000421 1.490899 24.671549 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000007 3.083181 21.418072 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197542 4.643052 21.422179 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000482 4.689584 24.657752 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000217 6.206868 21.455266 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197630 7.800481 21.451220 ( 0.0000, 0.0000, 0.0000) 68 O 3.196263 -0.045709 26.636220 ( 0.0000, 0.0000, 0.0000) 69 O 1.966828 1.493482 24.701717 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197024 6.206428 24.996777 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197183 3.117779 25.082774 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000379 7.799826 25.039745 ( 0.0000, 0.0000, 0.0000) 73 O 3.195361 3.006525 26.715722 ( 0.0000, 0.0000, 0.0000) 74 O 3.195005 6.207489 26.639402 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:10:52 -2.03 +inf -542.237524 4 1 iter: 2 08:11:53 -1.98 -2.41 -564.556122 36 1 iter: 3 08:12:54 -2.33 -1.47 -542.146808 4 1 iter: 4 08:13:55 -2.76 -2.46 -541.943779 4 1 iter: 5 08:14:56 -3.48 -2.91 -541.931960 3 1 iter: 6 08:15:57 -3.81 -3.26 -541.934477 3 1 iter: 7 08:16:58 -4.40 -3.18 -541.929925 3 1 iter: 8 08:17:59 -4.41 -3.31 -541.927601 3 1 iter: 9 08:19:00 -4.73 -3.34 -541.929303 2 1 iter: 10 08:20:01 -4.83 -3.46 -541.927451 2 1 iter: 11 08:21:01 -4.84 -3.41 -541.927145 3 1 iter: 12 08:22:02 -4.92 -3.56 -541.928833 3 1 iter: 13 08:23:02 -5.27 -3.58 -541.926915 3 1 iter: 14 08:24:03 -5.56 -3.57 -541.927132 3 1 iter: 15 08:25:04 -5.83 -3.99 -541.926863 2 1 iter: 16 08:26:05 -5.95 -3.96 -541.927131 2 1 iter: 17 08:27:06 -6.15 -4.22 -541.927003 2 1 iter: 18 08:28:07 -6.13 -4.23 -541.927364 2 1 iter: 19 08:29:08 -6.51 -4.31 -541.927163 2 1 iter: 20 08:30:09 -6.56 -4.44 -541.927327 2 1 iter: 21 08:31:09 -7.10 -4.31 -541.927069 2 1 iter: 22 08:32:10 -7.07 -4.28 -541.927349 2 1 iter: 23 08:33:11 -6.95 -4.28 -541.927077 2 1 iter: 24 08:34:11 -7.28 -4.67 -541.927158 2 1 iter: 25 08:35:12 -6.96 -4.66 -541.926949 2 1 iter: 26 08:36:13 -7.47 -4.48 -541.927093 2 1 Converged after 26 iterations. Dipole moment: (-59.701151, -48.509137, -0.734520) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.183227 Potential: -600.553328 External: +0.000000 XC: -401.316395 Entropy (-ST): -1.625404 Local: +25.572105 -------------------------- Free energy: -542.739795 Extrapolated: -541.927093 Dipole-layer corrected work functions: 5.686180, 7.914650 eV Fermi level: -6.80041 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.89260 0.47694 0 338 -6.88140 0.46138 0 339 -6.76563 0.27594 0 340 -6.75062 0.25202 1 337 -6.88923 0.47234 1 338 -6.81355 0.35519 1 339 -6.79307 0.32110 1 340 -6.76207 0.27019 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.00336 -0.35218 1 O -0.00029 0.00640 0.44330 2 O -0.45769 -0.00394 -0.66231 3 O 0.45767 -0.00393 -0.66234 4 O -0.00049 0.01411 0.09123 5 O 0.00056 -0.05952 0.47304 6 O 0.01370 0.02201 -0.09078 7 O -0.01357 0.02169 -0.09024 8 O -0.00077 0.02143 -0.09625 9 O -0.00041 0.05775 0.08610 10 O -0.00424 0.01905 -0.02410 11 O 0.00175 0.01927 -0.02476 12 O -0.00036 -0.01328 -0.12507 13 O 0.01936 -0.19493 0.08132 14 O -0.00001 -0.00634 -0.30475 15 O -0.00007 0.00586 0.49094 16 O -0.45549 -0.00180 -0.64675 17 O 0.45550 -0.00178 -0.64676 18 O -0.00074 0.05032 0.08509 19 O 0.00024 -0.06845 0.15256 20 O -0.05358 -0.01348 -0.03858 21 O 0.05357 -0.01365 -0.03855 22 O 0.00009 0.03584 -0.01439 23 O 0.00091 0.02053 0.03345 24 O 0.00199 -0.01455 -0.04860 25 O -0.00340 -0.01616 -0.05159 26 O 0.00146 -0.09414 0.19762 27 O 0.20739 0.01362 0.18267 28 O -0.20323 0.01270 0.17784 29 O 0.00005 -0.02309 -0.35505 30 O 0.00004 0.00427 0.49298 31 O -0.45266 0.00508 -0.66491 32 O 0.45264 0.00505 -0.66494 33 O 0.00019 -0.02339 0.08686 34 O -0.00033 -0.02597 0.47679 35 O 0.02310 -0.04529 -0.10185 36 O -0.02300 -0.04476 -0.10131 37 O -0.00155 0.00297 -0.11787 38 O -0.00077 -0.04816 0.02621 39 O 0.03157 0.02169 -0.00883 40 O -0.03014 0.02197 -0.00897 41 O -0.00204 0.06622 0.01259 42 O 0.03079 0.12462 0.08071 43 O -0.03015 0.12541 0.08177 44 O 0.00001 0.00478 1.48369 45 O -0.00003 -0.00888 1.41329 46 O -0.00001 0.01525 1.41267 47 Ru 0.00001 0.00000 1.65044 48 Ru 0.00011 0.06884 -2.42233 49 Ru 0.00099 -0.04275 -0.11372 50 Ru -0.00033 0.01343 -0.34130 51 Ru -0.00115 0.03011 -0.00079 52 Ru -0.00090 -0.04111 -0.03738 53 Ru -0.00055 -0.04936 0.02856 54 Ru 0.00131 -0.05328 0.15356 55 Ru -0.00000 -0.00366 1.62430 56 Ru 0.00002 0.00440 -2.38593 57 Ru 0.00021 -0.14478 0.18462 58 Ru 0.00008 0.08648 -0.29642 59 Ru -0.00005 0.01564 -0.08052 60 Ru 0.00167 0.01969 -0.07049 61 Ru 0.00076 -0.00579 0.15837 62 Ru 0.00000 0.00236 1.64712 63 Ru 0.00004 -0.07800 -2.42306 64 Ru -0.00008 0.09242 0.20590 65 Ru -0.00017 -0.06233 -0.29413 66 Ru 0.00174 0.00153 -0.12939 67 Ru 0.00019 0.09004 -0.02768 68 O -0.00531 0.01121 -0.03873 69 O -0.02671 -0.19326 0.07764 70 Ti 0.00090 0.28987 -0.08817 71 Ti 0.00154 -0.01638 -0.17520 72 Ti 0.00211 -0.14321 -0.10874 73 O 0.00505 0.07739 0.30016 74 O 0.00460 0.08661 0.35048 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.198132 -0.018410 20.119045 ( 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 -0.000850 0.062784 23.359297 ( 0.0000, 0.0000, 0.0000) 9 O 3.197816 -0.015675 22.746913 ( 0.0000, 0.0000, 0.0000) 10 O 1.244322 1.532937 21.393027 ( 0.0000, 0.0000, 0.0000) 11 O 5.151134 1.533026 21.392969 ( 0.0000, 0.0000, 0.0000) 12 O -0.000495 0.056579 25.964822 ( 0.0000, 0.0000, 0.0000) 13 O 4.431661 1.495458 24.714891 ( 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 3.197694 3.094858 20.158363 ( 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 -0.000663 3.066767 23.346762 ( 0.0000, 0.0000, 0.0000) 23 O 3.197480 3.078179 22.540188 ( 0.0000, 0.0000, 0.0000) 24 O 1.223581 4.645540 21.416914 ( 0.0000, 0.0000, 0.0000) 25 O 5.171512 4.645463 21.417076 ( 0.0000, 0.0000, 0.0000) 26 O -0.000464 3.097144 25.645504 ( 0.0000, 0.0000, 0.0000) 27 O 4.474585 4.655360 24.665147 ( 0.0000, 0.0000, 0.0000) 28 O 1.919966 4.655303 24.664581 ( 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 3.197484 6.203854 20.158588 ( 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 -0.000611 6.166122 23.369913 ( 0.0000, 0.0000, 0.0000) 38 O 3.197719 6.212393 22.530558 ( 0.0000, 0.0000, 0.0000) 39 O 1.238708 7.760634 21.418692 ( 0.0000, 0.0000, 0.0000) 40 O 5.156276 7.760801 21.418580 ( 0.0000, 0.0000, 0.0000) 41 O -0.000076 6.152744 25.897599 ( 0.0000, 0.0000, 0.0000) 42 O 4.465200 7.803561 24.668711 ( 0.0000, 0.0000, 0.0000) 43 O 1.929280 7.803827 24.667840 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000115 -0.010831 21.430897 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197730 1.488566 21.449959 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197373 -0.018092 24.974615 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000316 1.483483 24.672572 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000062 3.083997 21.410403 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197535 4.642768 21.427663 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000515 4.682669 24.645373 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000273 6.207279 21.447524 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197560 7.801486 21.450633 ( 0.0000, 0.0000, 0.0000) 68 O 3.195946 -0.043157 26.642747 ( 0.0000, 0.0000, 0.0000) 69 O 1.963186 1.495617 24.713977 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196923 6.204250 25.013492 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197266 3.121379 25.102023 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000350 7.783946 25.028607 ( 0.0000, 0.0000, 0.0000) 73 O 3.195214 3.015777 26.737182 ( 0.0000, 0.0000, 0.0000) 74 O 3.194834 6.239085 26.657239 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:38:29 -1.81 +inf -542.141119 3 1 iter: 2 08:39:30 -2.07 -2.49 -557.044237 4 1 iter: 3 08:40:31 -2.48 -1.53 -542.111835 3 1 iter: 4 08:41:31 -2.90 -2.49 -541.958893 3 1 iter: 5 08:42:32 -3.43 -2.97 -541.956873 3 1 iter: 6 08:43:33 -3.79 -3.02 -541.958859 3 1 iter: 7 08:44:34 -4.27 -3.05 -541.950186 3 1 iter: 8 08:45:35 -4.27 -3.24 -541.947243 3 1 iter: 9 08:46:36 -4.37 -3.34 -541.950786 2 1 iter: 10 08:47:37 -4.59 -3.27 -541.946705 2 1 iter: 11 08:48:38 -4.62 -3.38 -541.945613 3 1 iter: 12 08:49:38 -4.79 -3.51 -541.948129 3 1 iter: 13 08:50:39 -4.88 -3.56 -541.946048 3 1 iter: 14 08:51:40 -5.37 -3.54 -541.945636 2 1 iter: 15 08:52:41 -5.56 -3.63 -541.946458 2 1 iter: 16 08:53:40 -5.91 -3.69 -541.945755 2 1 iter: 17 08:54:41 -5.77 -3.64 -541.945670 2 1 iter: 18 08:55:42 -5.27 -3.88 -541.946881 3 1 iter: 19 08:56:43 -5.91 -3.91 -541.945913 3 1 iter: 20 08:57:44 -6.05 -4.14 -541.946297 2 1 iter: 21 08:58:45 -6.24 -4.15 -541.946304 2 1 iter: 22 08:59:46 -6.67 -4.19 -541.945878 2 1 iter: 23 09:00:47 -6.56 -4.11 -541.945985 2 1 iter: 24 09:01:48 -6.97 -4.62 -541.946069 2 1 iter: 25 09:02:49 -7.11 -4.75 -541.946065 2 1 iter: 26 09:03:50 -7.47 -4.68 -541.946008 2 1 Converged after 26 iterations. Dipole moment: (-59.678173, -48.989291, -0.735266) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +436.139708 Potential: -601.312381 External: +0.000000 XC: -401.522131 Entropy (-ST): -1.621613 Local: +25.559602 -------------------------- Free energy: -542.756815 Extrapolated: -541.946008 Dipole-layer corrected work functions: 5.686177, 7.916909 eV Fermi level: -6.80154 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.89431 0.47774 0 338 -6.88751 0.46839 0 339 -6.76429 0.27195 0 340 -6.75291 0.25384 1 337 -6.88893 0.47037 1 338 -6.81564 0.35678 1 339 -6.79838 0.32806 1 340 -6.76246 0.26902 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.00256 -0.34818 1 O -0.00033 0.00580 0.44556 2 O -0.45745 -0.00406 -0.66207 3 O 0.45744 -0.00405 -0.66210 4 O -0.00094 0.02227 0.10034 5 O 0.00034 -0.06264 0.42596 6 O 0.01222 0.02390 -0.08705 7 O -0.01210 0.02352 -0.08654 8 O 0.00123 0.02351 -0.09505 9 O -0.00048 0.05948 0.10343 10 O 0.01096 0.01323 0.00831 11 O -0.01311 0.01349 0.00759 12 O -0.00041 -0.02954 -0.10700 13 O -0.07217 -0.20508 0.04986 14 O -0.00002 -0.00743 -0.30352 15 O -0.00004 0.00402 0.49706 16 O -0.45559 -0.00174 -0.64646 17 O 0.45561 -0.00172 -0.64646 18 O -0.00030 0.04617 0.06965 19 O 0.00023 -0.06134 0.08821 20 O -0.05377 -0.01277 -0.03913 21 O 0.05367 -0.01299 -0.03935 22 O 0.00138 -0.02951 0.05242 23 O 0.00112 -0.02273 0.09560 24 O 0.03150 -0.00112 -0.07142 25 O -0.03142 -0.00103 -0.07370 26 O 0.00223 -0.18371 0.28334 27 O -0.12832 0.01561 0.14840 28 O 0.12687 0.01333 0.14551 29 O 0.00004 -0.02255 -0.35314 30 O 0.00014 0.00594 0.49843 31 O -0.45272 0.00517 -0.66461 32 O 0.45271 0.00513 -0.66464 33 O 0.00182 -0.02582 0.06129 34 O -0.00054 -0.03598 0.42420 35 O 0.02180 -0.04763 -0.09900 36 O -0.02172 -0.04699 -0.09859 37 O -0.00240 0.04491 -0.10739 38 O -0.00120 -0.03773 0.09658 39 O 0.03552 0.04468 0.02016 40 O -0.03269 0.04243 0.02006 41 O -0.00146 -0.00624 0.14776 42 O 0.00290 0.11415 0.02810 43 O -0.00209 0.11220 0.02516 44 O 0.00001 0.00452 1.48425 45 O -0.00003 -0.00892 1.41366 46 O 0.00000 0.01523 1.41321 47 Ru 0.00001 0.00011 1.64832 48 Ru 0.00010 0.06935 -2.42330 49 Ru 0.00118 -0.04205 -0.12225 50 Ru -0.00024 0.01188 -0.36507 51 Ru -0.00056 0.01761 0.00988 52 Ru -0.00035 -0.02561 -0.04928 53 Ru -0.00256 -0.01329 0.04354 54 Ru -0.00144 -0.02229 0.12606 55 Ru -0.00001 -0.00411 1.62413 56 Ru -0.00003 0.00418 -2.38632 57 Ru 0.00010 -0.13531 0.20278 58 Ru 0.00017 0.08603 -0.31762 59 Ru -0.00052 0.01572 -0.02843 60 Ru 0.00036 0.03670 -0.14296 61 Ru 0.00229 -0.02284 0.18152 62 Ru -0.00000 0.00246 1.64623 63 Ru 0.00002 -0.07818 -2.42326 64 Ru -0.00045 0.08619 0.22470 65 Ru -0.00006 -0.05963 -0.31400 66 Ru 0.00119 0.01259 -0.09545 67 Ru -0.00016 0.08269 -0.02140 68 O -0.00496 0.00158 -0.02816 69 O 0.06900 -0.20350 0.04977 70 Ti 0.00314 0.42047 0.02818 71 Ti -0.00012 -0.08562 -0.07230 72 Ti 0.00174 -0.03945 -0.11330 73 O 0.00679 0.05536 0.19620 74 O 0.00534 0.00689 0.23472 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.198124 -0.018139 20.120802 ( 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 -0.000855 0.063847 23.354951 ( 0.0000, 0.0000, 0.0000) 9 O 3.197783 -0.013392 22.749648 ( 0.0000, 0.0000, 0.0000) 10 O 1.244011 1.533520 21.390655 ( 0.0000, 0.0000, 0.0000) 11 O 5.151318 1.533610 21.390589 ( 0.0000, 0.0000, 0.0000) 12 O -0.000539 0.055446 25.957910 ( 0.0000, 0.0000, 0.0000) 13 O 4.433163 1.489799 24.720404 ( 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 3.197653 3.097038 20.160925 ( 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 -0.000676 3.068207 23.344633 ( 0.0000, 0.0000, 0.0000) 23 O 3.197482 3.078612 22.541693 ( 0.0000, 0.0000, 0.0000) 24 O 1.223174 4.645206 21.415401 ( 0.0000, 0.0000, 0.0000) 25 O 5.171862 4.645090 21.415457 ( 0.0000, 0.0000, 0.0000) 26 O -0.000436 3.092771 25.648476 ( 0.0000, 0.0000, 0.0000) 27 O 4.480374 4.656190 24.676235 ( 0.0000, 0.0000, 0.0000) 28 O 1.914229 4.656058 24.675587 ( 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 3.197454 6.202558 20.161266 ( 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 -0.000715 6.167266 23.365178 ( 0.0000, 0.0000, 0.0000) 38 O 3.197617 6.211798 22.532013 ( 0.0000, 0.0000, 0.0000) 39 O 1.239295 7.761408 21.415782 ( 0.0000, 0.0000, 0.0000) 40 O 5.155676 7.761612 21.415727 ( 0.0000, 0.0000, 0.0000) 41 O -0.000073 6.155254 25.895107 ( 0.0000, 0.0000, 0.0000) 42 O 4.465295 7.807405 24.672900 ( 0.0000, 0.0000, 0.0000) 43 O 1.929203 7.807630 24.671937 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000176 -0.009869 21.428458 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197668 1.487888 21.450304 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197364 -0.019018 24.977743 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000285 1.479487 24.675501 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000088 3.084683 21.406245 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197556 4.643195 21.428865 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000488 4.679415 24.643716 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000258 6.207628 21.441736 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197535 7.803330 21.450782 ( 0.0000, 0.0000, 0.0000) 68 O 3.195705 -0.041981 26.645275 ( 0.0000, 0.0000, 0.0000) 69 O 1.961538 1.490046 24.719484 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196941 6.211857 25.023341 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197313 3.121357 25.110800 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000296 7.775884 25.020972 ( 0.0000, 0.0000, 0.0000) 73 O 3.195243 3.021225 26.749422 ( 0.0000, 0.0000, 0.0000) 74 O 3.194844 6.253711 26.668227 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:06:05 -2.35 +inf -541.969401 3 1 iter: 2 09:07:07 -3.23 -3.13 -541.970111 2 1 iter: 3 09:08:07 -3.84 -3.26 -541.964902 3 1 iter: 4 09:09:08 -4.06 -3.30 -541.987017 3 1 iter: 5 09:10:09 -4.33 -2.91 -541.967028 3 1 iter: 6 09:11:10 -4.55 -3.13 -541.968750 3 1 iter: 7 09:12:11 -4.99 -3.24 -541.965495 3 1 iter: 8 09:13:11 -4.85 -3.37 -541.962803 3 1 iter: 9 09:14:12 -4.73 -3.66 -541.961867 2 1 iter: 10 09:15:13 -4.93 -3.80 -541.961891 3 1 iter: 11 09:16:14 -5.26 -3.86 -541.961884 2 1 iter: 12 09:17:14 -5.36 -3.58 -541.965636 3 1 iter: 13 09:18:14 -5.35 -3.43 -541.961701 3 1 iter: 14 09:19:15 -5.94 -3.88 -541.961873 2 1 iter: 15 09:20:17 -5.86 -4.17 -541.961983 1 1 iter: 16 09:21:17 -6.34 -4.39 -541.962047 2 1 iter: 17 09:22:18 -6.45 -4.40 -541.962042 2 1 iter: 18 09:23:19 -6.78 -4.49 -541.962255 2 1 iter: 19 09:24:20 -7.00 -4.27 -541.961828 2 1 iter: 20 09:25:21 -7.00 -4.23 -541.962165 2 1 iter: 21 09:26:22 -7.27 -4.50 -541.962132 2 1 iter: 22 09:27:23 -7.16 -4.56 -541.962044 2 1 iter: 23 09:28:24 -7.70 -4.97 -541.962040 2 1 Converged after 23 iterations. Dipole moment: (-59.671743, -49.341828, -0.734858) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.866960 Potential: -601.085015 External: +0.000000 XC: -401.488115 Entropy (-ST): -1.620322 Local: +25.554291 -------------------------- Free energy: -542.772201 Extrapolated: -541.962040 Dipole-layer corrected work functions: 5.686110, 7.915607 eV Fermi level: -6.80086 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.89450 0.47891 0 338 -6.88714 0.46884 0 339 -6.76322 0.27134 0 340 -6.75264 0.25450 1 337 -6.88812 0.47020 1 338 -6.81549 0.35767 1 339 -6.79805 0.32865 1 340 -6.76179 0.26904 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.00312 -0.34594 1 O -0.00033 0.00576 0.44887 2 O -0.45732 -0.00419 -0.66185 3 O 0.45730 -0.00417 -0.66187 4 O -0.00106 0.02855 0.05539 5 O 0.00019 -0.06287 0.40417 6 O 0.01000 0.02526 -0.08200 7 O -0.00988 0.02486 -0.08154 8 O 0.00228 0.03774 -0.07130 9 O -0.00062 0.05116 0.08657 10 O 0.01956 0.01308 0.02245 11 O -0.02093 0.01318 0.02183 12 O 0.00081 -0.06917 -0.05464 13 O -0.11863 -0.13346 0.03324 14 O -0.00003 -0.00815 -0.30302 15 O -0.00000 0.00366 0.49899 16 O -0.45579 -0.00171 -0.64648 17 O 0.45582 -0.00169 -0.64648 18 O -0.00002 0.01898 0.01517 19 O 0.00022 -0.05887 0.05340 20 O -0.05429 -0.01235 -0.03760 21 O 0.05416 -0.01255 -0.03792 22 O 0.00164 -0.05431 0.10232 23 O 0.00100 -0.03578 0.10108 24 O 0.04250 0.01384 -0.07520 25 O -0.04125 0.01553 -0.07696 26 O 0.00149 -0.17829 0.23844 27 O -0.31255 0.02232 0.12812 28 O 0.31386 0.02032 0.12765 29 O 0.00002 -0.02244 -0.35250 30 O 0.00015 0.00601 0.50139 31 O -0.45267 0.00528 -0.66438 32 O 0.45265 0.00524 -0.66441 33 O 0.00204 -0.00610 0.01142 34 O -0.00050 -0.03689 0.39024 35 O 0.01970 -0.04816 -0.09438 36 O -0.01962 -0.04754 -0.09403 37 O -0.00082 0.03626 -0.04554 38 O -0.00061 -0.01323 0.10467 39 O 0.02078 0.04644 0.03022 40 O -0.01846 0.04282 0.03041 41 O -0.00117 -0.01288 0.15942 42 O -0.01773 0.04655 0.00681 43 O 0.01596 0.04397 0.00332 44 O 0.00002 0.00454 1.48404 45 O -0.00002 -0.00893 1.41342 46 O -0.00000 0.01505 1.41324 47 Ru 0.00000 0.00026 1.64596 48 Ru 0.00008 0.06944 -2.42221 49 Ru 0.00120 -0.04258 -0.11571 50 Ru -0.00018 0.00898 -0.37849 51 Ru 0.00009 0.00951 0.01583 52 Ru -0.00021 0.01204 -0.00822 53 Ru -0.00327 0.04015 0.04430 54 Ru -0.00297 -0.00599 0.05847 55 Ru -0.00001 -0.00434 1.62316 56 Ru -0.00004 0.00370 -2.38393 57 Ru -0.00001 -0.12977 0.21934 58 Ru 0.00015 0.08297 -0.33229 59 Ru -0.00076 0.01229 0.03407 60 Ru -0.00065 0.03444 -0.10971 61 Ru 0.00199 -0.05417 0.14806 62 Ru -0.00000 0.00248 1.64483 63 Ru 0.00002 -0.07779 -2.42202 64 Ru -0.00050 0.08273 0.24160 65 Ru -0.00005 -0.05431 -0.32922 66 Ru 0.00034 0.01818 -0.04087 67 Ru -0.00021 0.03965 0.02613 68 O -0.00392 -0.01473 0.01374 69 O 0.11649 -0.13384 0.03497 70 Ti 0.00242 0.32892 0.11212 71 Ti -0.00045 -0.10002 0.05331 72 Ti 0.00098 0.00210 -0.09362 73 O 0.01152 0.00958 0.00128 74 O -0.00101 -0.00823 0.12478 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.198089 -0.017093 20.123955 ( 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 -0.000809 0.065811 23.348919 ( 0.0000, 0.0000, 0.0000) 9 O 3.197741 -0.009768 22.754326 ( 0.0000, 0.0000, 0.0000) 10 O 1.244067 1.534461 21.388999 ( 0.0000, 0.0000, 0.0000) 11 O 5.151106 1.534557 21.388906 ( 0.0000, 0.0000, 0.0000) 12 O -0.000555 0.052602 25.949967 ( 0.0000, 0.0000, 0.0000) 13 O 4.432380 1.479353 24.725790 ( 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 3.197614 3.099712 20.164045 ( 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 -0.000646 3.068171 23.345041 ( 0.0000, 0.0000, 0.0000) 23 O 3.197511 3.078300 22.545098 ( 0.0000, 0.0000, 0.0000) 24 O 1.223591 4.645141 21.411940 ( 0.0000, 0.0000, 0.0000) 25 O 5.171412 4.645020 21.411843 ( 0.0000, 0.0000, 0.0000) 26 O -0.000374 3.084175 25.657959 ( 0.0000, 0.0000, 0.0000) 27 O 4.480608 4.657248 24.689116 ( 0.0000, 0.0000, 0.0000) 28 O 1.914110 4.656997 24.688407 ( 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 3.197474 6.201113 20.164509 ( 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 -0.000826 6.169228 23.359424 ( 0.0000, 0.0000, 0.0000) 38 O 3.197456 6.210741 22.535525 ( 0.0000, 0.0000, 0.0000) 39 O 1.240248 7.763334 21.413935 ( 0.0000, 0.0000, 0.0000) 40 O 5.154765 7.763489 21.413946 ( 0.0000, 0.0000, 0.0000) 41 O -0.000114 6.157574 25.897107 ( 0.0000, 0.0000, 0.0000) 42 O 4.465708 7.813475 24.676871 ( 0.0000, 0.0000, 0.0000) 43 O 1.928739 7.813620 24.675726 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000232 -0.008629 21.426580 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197602 1.487504 21.450803 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197284 -0.019241 24.981572 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000318 1.475374 24.679940 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000126 3.085621 21.403005 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197572 4.644370 21.427999 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000419 4.675253 24.646499 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000223 6.208381 21.434936 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197513 7.806117 21.452022 ( 0.0000, 0.0000, 0.0000) 68 O 3.195376 -0.041184 26.648015 ( 0.0000, 0.0000, 0.0000) 69 O 1.962075 1.479659 24.724895 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197012 6.227604 25.035587 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197358 3.118942 25.120218 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000211 7.768016 25.011233 ( 0.0000, 0.0000, 0.0000) 73 O 3.195552 3.026696 26.761970 ( 0.0000, 0.0000, 0.0000) 74 O 3.194793 6.267476 26.682824 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:30:39 -2.14 +inf -542.179222 3 1 iter: 2 09:31:40 -2.19 -2.46 -555.423664 3 1 iter: 3 09:32:41 -2.39 -1.55 -542.037820 3 1 iter: 4 09:33:41 -3.08 -2.85 -541.997689 3 1 iter: 5 09:34:42 -3.61 -2.95 -541.993758 3 1 iter: 6 09:35:43 -4.17 -3.08 -541.989605 3 1 iter: 7 09:36:44 -4.42 -3.11 -541.987413 3 1 iter: 8 09:37:44 -4.59 -3.32 -541.987058 3 1 iter: 9 09:38:45 -4.82 -3.30 -541.982573 3 1 iter: 10 09:39:46 -4.81 -3.39 -541.982567 3 1 iter: 11 09:40:46 -4.88 -3.54 -541.981161 2 1 iter: 12 09:41:47 -4.88 -3.67 -541.981016 3 1 iter: 13 09:42:47 -4.97 -3.42 -541.981463 2 1 iter: 14 09:43:48 -5.33 -3.68 -541.980740 3 1 iter: 15 09:44:49 -5.60 -3.83 -541.980379 3 1 iter: 16 09:45:50 -6.07 -3.84 -541.980406 2 1 iter: 17 09:46:50 -6.19 -3.87 -541.980508 2 1 iter: 18 09:47:51 -5.96 -4.09 -541.980516 2 1 iter: 19 09:48:51 -5.96 -4.12 -541.981226 2 1 iter: 20 09:49:52 -6.28 -3.97 -541.980879 2 1 iter: 21 09:50:53 -6.83 -4.39 -541.980633 2 1 iter: 22 09:51:53 -6.76 -4.36 -541.980880 2 1 iter: 23 09:52:54 -6.80 -4.40 -541.980877 2 1 iter: 24 09:53:54 -7.02 -4.53 -541.980795 2 1 iter: 25 09:54:55 -7.33 -4.78 -541.980846 2 1 iter: 26 09:55:56 -7.59 -4.63 -541.980778 2 1 Converged after 26 iterations. Dipole moment: (-59.673016, -49.839592, -0.736141) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.820279 Potential: -600.234598 External: +0.000000 XC: -401.303092 Entropy (-ST): -1.620069 Local: +25.546668 -------------------------- Free energy: -542.790813 Extrapolated: -541.980778 Dipole-layer corrected work functions: 5.686492, 7.919881 eV Fermi level: -6.80319 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.89752 0.47985 0 338 -6.88840 0.46735 0 339 -6.76582 0.27176 0 340 -6.75518 0.25482 1 337 -6.89087 0.47078 1 338 -6.81827 0.35842 1 339 -6.80028 0.32850 1 340 -6.76468 0.26993 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.00519 -0.34448 1 O -0.00031 0.00559 0.45422 2 O -0.45753 -0.00409 -0.66208 3 O 0.45752 -0.00409 -0.66210 4 O -0.00135 0.03394 -0.00772 5 O -0.00003 -0.06136 0.38802 6 O 0.00725 0.02673 -0.07596 7 O -0.00716 0.02633 -0.07557 8 O 0.00213 0.05533 -0.02570 9 O -0.00053 0.02831 0.02673 10 O 0.01966 0.01549 0.02485 11 O -0.01987 0.01526 0.02453 12 O 0.00091 -0.10157 0.03247 13 O -0.11308 0.00820 0.03191 14 O -0.00003 -0.00846 -0.30347 15 O 0.00003 0.00462 0.49982 16 O -0.45630 -0.00140 -0.64707 17 O 0.45632 -0.00139 -0.64707 18 O 0.00001 -0.02218 -0.05496 19 O 0.00019 -0.05806 0.03067 20 O -0.05532 -0.01193 -0.03627 21 O 0.05518 -0.01205 -0.03660 22 O 0.00118 -0.04256 0.15330 23 O 0.00084 -0.02313 0.06086 24 O 0.03673 0.02912 -0.06589 25 O -0.03558 0.03201 -0.06702 26 O 0.00096 -0.14153 0.12412 27 O -0.28090 0.03051 0.13721 28 O 0.27519 0.03206 0.13311 29 O 0.00001 -0.02330 -0.35337 30 O 0.00012 0.00498 0.50504 31 O -0.45275 0.00491 -0.66464 32 O 0.45274 0.00488 -0.66467 33 O 0.00175 0.03124 -0.04523 34 O -0.00029 -0.03134 0.35989 35 O 0.01668 -0.04783 -0.08773 36 O -0.01659 -0.04729 -0.08741 37 O 0.00112 -0.00183 0.08693 38 O 0.00021 0.01278 0.07021 39 O -0.00077 0.03418 0.02875 40 O 0.00140 0.03104 0.02896 41 O -0.00082 0.00075 0.10625 42 O -0.01572 -0.01261 -0.00405 43 O 0.01163 -0.01464 -0.00723 44 O 0.00003 0.00435 1.48235 45 O -0.00001 -0.00814 1.41154 46 O -0.00001 0.01426 1.41155 47 Ru 0.00000 0.00023 1.64342 48 Ru 0.00005 0.07003 -2.42182 49 Ru 0.00114 -0.04445 -0.09937 50 Ru -0.00009 0.00605 -0.38978 51 Ru 0.00082 0.00993 0.00821 52 Ru -0.00017 0.06402 0.06124 53 Ru -0.00343 0.06389 0.03977 54 Ru -0.00356 -0.00782 -0.02441 55 Ru -0.00000 -0.00364 1.62218 56 Ru -0.00005 0.00325 -2.38282 57 Ru -0.00013 -0.12383 0.23358 58 Ru 0.00010 0.07698 -0.34768 59 Ru -0.00069 0.01046 0.10148 60 Ru -0.00133 0.01513 -0.00372 61 Ru 0.00113 -0.06121 0.10456 62 Ru -0.00000 0.00183 1.64338 63 Ru 0.00004 -0.07803 -2.42231 64 Ru -0.00040 0.07969 0.25694 65 Ru -0.00004 -0.04716 -0.34645 66 Ru -0.00047 0.01565 0.03306 67 Ru 0.00007 -0.02478 0.08980 68 O -0.00347 -0.04193 0.09114 69 O 0.11378 0.00639 0.02951 70 Ti 0.00150 0.09904 0.20330 71 Ti -0.00049 -0.04242 0.13709 72 Ti -0.00043 -0.02384 -0.04619 73 O -0.00012 -0.01043 -0.16842 74 O -0.00525 0.01754 -0.02585 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.198038 -0.015725 20.126090 ( 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 -0.000744 0.068868 23.342728 ( 0.0000, 0.0000, 0.0000) 9 O 3.197680 -0.006126 22.758912 ( 0.0000, 0.0000, 0.0000) 10 O 1.244411 1.535724 21.386940 ( 0.0000, 0.0000, 0.0000) 11 O 5.150596 1.535815 21.386825 ( 0.0000, 0.0000, 0.0000) 12 O -0.000568 0.048014 25.942237 ( 0.0000, 0.0000, 0.0000) 13 O 4.430268 1.473628 24.734308 ( 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 3.197565 3.101623 20.165402 ( 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 -0.000623 3.068714 23.347100 ( 0.0000, 0.0000, 0.0000) 23 O 3.197542 3.078196 22.548602 ( 0.0000, 0.0000, 0.0000) 24 O 1.224547 4.645651 21.408078 ( 0.0000, 0.0000, 0.0000) 25 O 5.170421 4.645572 21.407812 ( 0.0000, 0.0000, 0.0000) 26 O -0.000317 3.074775 25.665114 ( 0.0000, 0.0000, 0.0000) 27 O 4.477289 4.659164 24.708027 ( 0.0000, 0.0000, 0.0000) 28 O 1.917377 4.658859 24.707136 ( 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 3.197488 6.200536 20.166255 ( 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 -0.000915 6.170247 23.355670 ( 0.0000, 0.0000, 0.0000) 38 O 3.197445 6.210355 22.538957 ( 0.0000, 0.0000, 0.0000) 39 O 1.241004 7.765328 21.411271 ( 0.0000, 0.0000, 0.0000) 40 O 5.154018 7.765420 21.411356 ( 0.0000, 0.0000, 0.0000) 41 O -0.000146 6.160711 25.897337 ( 0.0000, 0.0000, 0.0000) 42 O 4.464764 7.816620 24.682449 ( 0.0000, 0.0000, 0.0000) 43 O 1.929550 7.816641 24.681113 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000282 -0.007176 21.424101 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197519 1.488409 21.452342 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197167 -0.018107 24.986860 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000391 1.470534 24.683549 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000182 3.086848 21.400994 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197556 4.645635 21.427863 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000350 4.669241 24.648302 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000221 6.209323 21.428903 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197483 7.808038 21.454283 ( 0.0000, 0.0000, 0.0000) 68 O 3.194982 -0.041177 26.653081 ( 0.0000, 0.0000, 0.0000) 69 O 1.964027 1.473992 24.733368 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197076 6.240903 25.050319 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197402 3.117946 25.131574 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000153 7.757280 25.000598 ( 0.0000, 0.0000, 0.0000) 73 O 3.195692 3.032233 26.773392 ( 0.0000, 0.0000, 0.0000) 74 O 3.194608 6.284297 26.697799 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:58:12 -2.09 +inf -542.028787 3 1 iter: 2 09:59:13 -2.86 -2.84 -542.103820 4 1 iter: 3 10:00:14 -3.15 -2.66 -542.638489 3 1 iter: 4 10:01:15 -3.60 -2.18 -542.010358 3 1 iter: 5 10:02:16 -4.01 -2.96 -541.995889 3 1 iter: 6 10:03:17 -4.37 -3.16 -541.993292 3 1 iter: 7 10:04:17 -4.67 -3.42 -541.994309 2 1 iter: 8 10:05:18 -4.74 -3.48 -541.993823 2 1 iter: 9 10:06:18 -4.96 -3.53 -541.994297 2 1 iter: 10 10:07:19 -5.04 -3.51 -541.994369 3 1 iter: 11 10:08:20 -5.11 -3.36 -541.992704 3 1 iter: 12 10:09:20 -5.33 -3.63 -541.993218 3 1 iter: 13 10:10:21 -5.60 -3.74 -541.992573 2 1 iter: 14 10:11:22 -6.15 -3.85 -541.992558 2 1 iter: 15 10:12:22 -6.31 -4.04 -541.992773 2 1 iter: 16 10:13:23 -6.60 -4.22 -541.992489 2 1 iter: 17 10:14:23 -6.22 -4.02 -541.992822 3 1 iter: 18 10:15:24 -6.62 -4.25 -541.992842 3 1 iter: 19 10:16:25 -6.60 -4.15 -541.992653 2 1 iter: 20 10:17:25 -6.65 -4.31 -541.992787 2 1 iter: 21 10:18:26 -6.78 -4.40 -541.992813 2 1 iter: 22 10:19:27 -6.96 -4.48 -541.992573 2 1 iter: 23 10:20:28 -7.23 -4.53 -541.992740 2 1 iter: 24 10:21:29 -7.30 -4.72 -541.992699 2 1 iter: 25 10:22:30 -7.91 -4.80 -541.992680 2 1 Converged after 25 iterations. Dipole moment: (-59.671901, -50.345964, -0.739997) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.234372 Potential: -599.742505 External: +0.000000 XC: -401.202679 Entropy (-ST): -1.620085 Local: +25.528175 -------------------------- Free energy: -542.802723 Extrapolated: -541.992680 Dipole-layer corrected work functions: 5.686355, 7.931443 eV Fermi level: -6.80890 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90377 0.48056 0 338 -6.89383 0.46694 0 339 -6.77186 0.27230 0 340 -6.76129 0.25545 1 337 -6.89680 0.47108 1 338 -6.82512 0.36031 1 339 -6.80744 0.33090 1 340 -6.77119 0.27122 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.00757 -0.34251 1 O -0.00029 0.00551 0.45784 2 O -0.45753 -0.00433 -0.66167 3 O 0.45752 -0.00432 -0.66169 4 O -0.00164 0.03454 -0.04127 5 O -0.00025 -0.05932 0.36462 6 O 0.00587 0.02772 -0.07302 7 O -0.00581 0.02733 -0.07273 8 O 0.00105 0.05352 0.02987 9 O -0.00016 -0.00476 -0.04749 10 O 0.01541 0.02209 0.03743 11 O -0.01468 0.02196 0.03726 12 O 0.00084 -0.10788 0.10140 13 O -0.06156 0.11383 -0.00201 14 O -0.00003 -0.00852 -0.30264 15 O 0.00006 0.00457 0.49991 16 O -0.45653 -0.00118 -0.64695 17 O 0.45656 -0.00118 -0.64694 18 O 0.00002 -0.04604 -0.08324 19 O 0.00012 -0.05641 0.01255 20 O -0.05611 -0.01132 -0.03564 21 O 0.05595 -0.01138 -0.03601 22 O 0.00077 -0.04296 0.16313 23 O 0.00054 -0.00419 0.02340 24 O 0.02514 0.03841 -0.04249 25 O -0.02499 0.04111 -0.04258 26 O -0.00051 -0.07792 0.04778 27 O -0.16581 0.01896 0.03327 28 O 0.16595 0.02089 0.03921 29 O 0.00000 -0.02438 -0.35320 30 O 0.00010 0.00474 0.50809 31 O -0.45258 0.00495 -0.66422 32 O 0.45257 0.00494 -0.66425 33 O 0.00140 0.05937 -0.06976 34 O -0.00014 -0.02557 0.32590 35 O 0.01490 -0.04696 -0.08340 36 O -0.01484 -0.04649 -0.08316 37 O 0.00064 -0.04168 0.18357 38 O 0.00050 0.02699 0.04172 39 O -0.02753 0.01974 0.04492 40 O 0.02666 0.01726 0.04448 41 O -0.00077 -0.01193 0.07891 42 O -0.00610 -0.00310 -0.02494 43 O 0.00175 -0.00673 -0.02721 44 O 0.00003 0.00442 1.48201 45 O -0.00000 -0.00839 1.41144 46 O -0.00001 0.01410 1.41143 47 Ru -0.00001 0.00057 1.64251 48 Ru 0.00002 0.07041 -2.41997 49 Ru 0.00108 -0.04484 -0.07895 50 Ru 0.00001 0.00600 -0.39656 51 Ru 0.00124 0.01781 -0.00527 52 Ru -0.00008 0.07311 0.09178 53 Ru -0.00339 0.04154 0.07946 54 Ru -0.00262 -0.03403 -0.04859 55 Ru -0.00000 -0.00373 1.62289 56 Ru -0.00006 0.00270 -2.37981 57 Ru -0.00022 -0.12036 0.24320 58 Ru 0.00007 0.06878 -0.35630 59 Ru -0.00045 0.00794 0.12696 60 Ru -0.00132 0.00335 0.06655 61 Ru -0.00070 -0.04242 0.10757 62 Ru -0.00000 0.00155 1.64359 63 Ru 0.00002 -0.07788 -2.42047 64 Ru -0.00033 0.07901 0.26868 65 Ru 0.00001 -0.04154 -0.35948 66 Ru -0.00071 0.01400 0.08198 67 Ru 0.00040 -0.04408 0.11464 68 O -0.00239 -0.06433 0.11302 69 O 0.06836 0.11091 -0.00136 70 Ti 0.00110 -0.07720 0.23659 71 Ti -0.00091 0.02409 0.13273 72 Ti -0.00218 -0.04303 -0.00707 73 O 0.00128 -0.02012 -0.15426 74 O 0.00132 0.00017 -0.02792 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197991 -0.014618 20.126425 ( 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 -0.000680 0.071019 23.340188 ( 0.0000, 0.0000, 0.0000) 9 O 3.197654 -0.004762 22.759716 ( 0.0000, 0.0000, 0.0000) 10 O 1.244960 1.536556 21.386715 ( 0.0000, 0.0000, 0.0000) 11 O 5.149997 1.536643 21.386594 ( 0.0000, 0.0000, 0.0000) 12 O -0.000564 0.044451 25.940885 ( 0.0000, 0.0000, 0.0000) 13 O 4.427563 1.473117 24.737311 ( 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 3.197549 3.101698 20.164479 ( 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 -0.000597 3.067517 23.350626 ( 0.0000, 0.0000, 0.0000) 23 O 3.197557 3.077693 22.550117 ( 0.0000, 0.0000, 0.0000) 24 O 1.225391 4.646604 21.405924 ( 0.0000, 0.0000, 0.0000) 25 O 5.169538 4.646591 21.405605 ( 0.0000, 0.0000, 0.0000) 26 O -0.000303 3.069034 25.668333 ( 0.0000, 0.0000, 0.0000) 27 O 4.471365 4.659948 24.714925 ( 0.0000, 0.0000, 0.0000) 28 O 1.923263 4.659648 24.714073 ( 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 3.197527 6.200994 20.165650 ( 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 -0.000948 6.170794 23.357269 ( 0.0000, 0.0000, 0.0000) 38 O 3.197447 6.210835 22.540716 ( 0.0000, 0.0000, 0.0000) 39 O 1.240951 7.766499 21.410983 ( 0.0000, 0.0000, 0.0000) 40 O 5.154049 7.766514 21.411097 ( 0.0000, 0.0000, 0.0000) 41 O -0.000168 6.161442 25.898535 ( 0.0000, 0.0000, 0.0000) 42 O 4.463883 7.818436 24.683613 ( 0.0000, 0.0000, 0.0000) 43 O 1.930291 7.818351 24.682154 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000279 -0.006363 21.422757 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197490 1.489687 21.454219 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197051 -0.017065 24.991408 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000472 1.467818 24.683869 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000218 3.087361 21.402332 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197513 4.646249 21.428328 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000334 4.665999 24.650811 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000242 6.210110 21.428015 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197469 7.808326 21.456966 ( 0.0000, 0.0000, 0.0000) 68 O 3.194777 -0.041974 26.657487 ( 0.0000, 0.0000, 0.0000) 69 O 1.966800 1.473452 24.736364 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197122 6.245489 25.061063 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197394 3.117392 25.139127 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000169 7.752611 24.996119 ( 0.0000, 0.0000, 0.0000) 73 O 3.195782 3.034591 26.779254 ( 0.0000, 0.0000, 0.0000) 74 O 3.194570 6.292181 26.706991 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:24:45 -2.60 +inf -542.080365 3 1 iter: 2 10:25:46 -2.59 -2.67 -547.280106 3 1 iter: 3 10:26:47 -2.76 -1.75 -542.038588 3 1 iter: 4 10:27:48 -3.44 -2.81 -542.016395 3 1 iter: 5 10:28:49 -4.26 -3.01 -542.001414 3 1 iter: 6 10:29:50 -4.68 -3.59 -542.000457 3 1 iter: 7 10:30:50 -5.04 -3.62 -541.999975 3 1 iter: 8 10:31:51 -5.11 -3.68 -542.002413 3 1 iter: 9 10:32:51 -5.31 -3.38 -541.999059 3 1 iter: 10 10:33:51 -5.63 -3.85 -541.999190 2 1 iter: 11 10:34:52 -5.80 -3.91 -541.999190 3 1 iter: 12 10:35:53 -5.79 -3.87 -541.998966 2 1 iter: 13 10:36:54 -5.80 -4.12 -541.998814 2 1 iter: 14 10:37:55 -6.26 -4.10 -541.999028 2 1 iter: 15 10:38:56 -6.66 -4.28 -541.998886 2 1 iter: 16 10:39:57 -6.84 -4.40 -541.998943 2 1 iter: 17 10:40:57 -7.05 -4.28 -541.998982 2 1 iter: 18 10:41:58 -7.18 -4.50 -541.999042 2 1 iter: 19 10:42:59 -7.24 -4.50 -541.998973 2 1 iter: 20 10:44:00 -7.22 -4.59 -541.999042 2 1 iter: 21 10:45:01 -7.36 -4.74 -541.999000 2 1 iter: 22 10:46:01 -7.37 -4.83 -541.999000 2 1 iter: 23 10:47:02 -7.53 -4.85 -541.998997 2 1 Converged after 23 iterations. Dipole moment: (-59.670093, -50.502771, -0.742609) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +433.583986 Potential: -599.199588 External: +0.000000 XC: -401.093293 Entropy (-ST): -1.620838 Local: +25.520316 -------------------------- Free energy: -542.809416 Extrapolated: -541.998997 Dipole-layer corrected work functions: 5.686102, 7.939115 eV Fermi level: -6.81261 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90734 0.48038 0 338 -6.89785 0.46739 0 339 -6.77561 0.27236 0 340 -6.76554 0.25631 1 337 -6.90054 0.47112 1 338 -6.82972 0.36178 1 339 -6.81244 0.33306 1 340 -6.77554 0.27225 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.00921 -0.34150 1 O -0.00025 0.00559 0.45939 2 O -0.45767 -0.00445 -0.66122 3 O 0.45766 -0.00444 -0.66124 4 O -0.00163 0.02906 -0.02408 5 O -0.00034 -0.05595 0.35341 6 O 0.00622 0.02796 -0.07403 7 O -0.00620 0.02758 -0.07381 8 O -0.00023 0.03654 0.05124 9 O -0.00012 -0.01394 -0.04785 10 O 0.00613 0.02547 0.04377 11 O -0.00552 0.02520 0.04375 12 O 0.00105 -0.10311 0.07981 13 O 0.02063 0.11868 -0.03058 14 O -0.00002 -0.00788 -0.30108 15 O 0.00007 0.00407 0.50005 16 O -0.45661 -0.00107 -0.64661 17 O 0.45664 -0.00107 -0.64660 18 O 0.00005 -0.03463 -0.05289 19 O 0.00001 -0.05613 0.02303 20 O -0.05605 -0.01104 -0.03668 21 O 0.05590 -0.01106 -0.03701 22 O -0.00028 -0.01903 0.12444 23 O 0.00038 0.02638 0.00639 24 O 0.00852 0.02934 -0.01025 25 O -0.00878 0.03033 -0.00987 26 O -0.00067 -0.01472 0.01521 27 O 0.00219 0.01243 0.00886 28 O -0.00634 0.01487 0.00229 29 O -0.00000 -0.02506 -0.35177 30 O 0.00007 0.00508 0.50969 31 O -0.45252 0.00498 -0.66380 32 O 0.45252 0.00497 -0.66382 33 O 0.00073 0.06289 -0.04223 34 O -0.00010 -0.01960 0.32281 35 O 0.01487 -0.04621 -0.08292 36 O -0.01482 -0.04579 -0.08273 37 O 0.00093 -0.06760 0.16691 38 O 0.00056 0.01580 0.02713 39 O -0.02996 0.00895 0.05244 40 O 0.02915 0.00801 0.05183 41 O -0.00102 -0.02078 0.06854 42 O 0.00457 0.00426 -0.02315 43 O -0.00635 0.00189 -0.02435 44 O 0.00002 0.00456 1.48226 45 O 0.00000 -0.00885 1.41201 46 O -0.00001 0.01416 1.41180 47 Ru -0.00001 0.00086 1.64356 48 Ru 0.00001 0.07061 -2.41835 49 Ru 0.00098 -0.04404 -0.06349 50 Ru 0.00006 0.00991 -0.39487 51 Ru 0.00083 0.02823 -0.01084 52 Ru 0.00002 0.04926 0.06572 53 Ru -0.00171 0.01667 0.09330 54 Ru -0.00045 -0.05971 -0.01108 55 Ru 0.00000 -0.00385 1.62415 56 Ru -0.00007 0.00258 -2.37830 57 Ru -0.00022 -0.12106 0.24308 58 Ru 0.00007 0.06404 -0.35259 59 Ru -0.00024 0.01306 0.10820 60 Ru -0.00066 0.00279 0.08211 61 Ru -0.00106 -0.03100 0.11046 62 Ru -0.00000 0.00138 1.64466 63 Ru 0.00001 -0.07799 -2.41868 64 Ru -0.00020 0.08057 0.27143 65 Ru 0.00004 -0.04347 -0.36134 66 Ru -0.00055 0.00495 0.09734 67 Ru 0.00059 -0.02543 0.08110 68 O -0.00017 -0.06091 0.09209 69 O -0.01507 0.11697 -0.02691 70 Ti -0.00029 -0.14152 0.16467 71 Ti -0.00121 0.07888 0.05131 72 Ti -0.00266 -0.05776 0.00773 73 O 0.00216 -0.02428 -0.07632 74 O -0.00904 -0.02421 -0.01348 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197906 -0.012823 20.126631 ( 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 -0.000655 0.073157 23.341558 ( 0.0000, 0.0000, 0.0000) 9 O 3.197647 -0.004474 22.759459 ( 0.0000, 0.0000, 0.0000) 10 O 1.245523 1.537770 21.389305 ( 0.0000, 0.0000, 0.0000) 11 O 5.149448 1.537851 21.389162 ( 0.0000, 0.0000, 0.0000) 12 O -0.000507 0.039531 25.944345 ( 0.0000, 0.0000, 0.0000) 13 O 4.425934 1.475034 24.736457 ( 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 3.100291 20.162490 ( 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 -0.000561 3.066015 23.358293 ( 0.0000, 0.0000, 0.0000) 23 O 3.197605 3.078228 22.551985 ( 0.0000, 0.0000, 0.0000) 24 O 1.226740 4.647940 21.403665 ( 0.0000, 0.0000, 0.0000) 25 O 5.168221 4.648008 21.403314 ( 0.0000, 0.0000, 0.0000) 26 O -0.000289 3.065386 25.674920 ( 0.0000, 0.0000, 0.0000) 27 O 4.466556 4.660826 24.717232 ( 0.0000, 0.0000, 0.0000) 28 O 1.927918 4.660617 24.716237 ( 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 3.197603 6.203681 20.164119 ( 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 -0.000910 6.168100 23.363530 ( 0.0000, 0.0000, 0.0000) 38 O 3.197500 6.210891 22.543311 ( 0.0000, 0.0000, 0.0000) 39 O 1.240157 7.767736 21.414269 ( 0.0000, 0.0000, 0.0000) 40 O 5.154876 7.767638 21.414345 ( 0.0000, 0.0000, 0.0000) 41 O -0.000253 6.160567 25.905494 ( 0.0000, 0.0000, 0.0000) 42 O 4.464510 7.819267 24.682805 ( 0.0000, 0.0000, 0.0000) 43 O 1.929540 7.819039 24.681252 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000235 -0.005200 21.423659 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197493 1.492105 21.456591 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196917 -0.015812 24.993877 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000557 1.466697 24.684955 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000227 3.088057 21.407810 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197494 4.646992 21.428702 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000333 4.665071 24.660058 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000233 6.210481 21.431312 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197505 7.807927 21.460723 ( 0.0000, 0.0000, 0.0000) 68 O 3.194699 -0.045227 26.659889 ( 0.0000, 0.0000, 0.0000) 69 O 1.968599 1.475279 24.735571 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197184 6.247057 25.064061 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197354 3.118668 25.135847 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000242 7.751220 24.996154 ( 0.0000, 0.0000, 0.0000) 73 O 3.195948 3.032426 26.773171 ( 0.0000, 0.0000, 0.0000) 74 O 3.194389 6.286130 26.706293 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:49:19 -2.65 +inf -542.063925 3 1 iter: 2 10:50:19 -2.61 -2.69 -547.234495 3 1 iter: 3 10:51:20 -2.84 -1.75 -542.025513 3 1 iter: 4 10:52:21 -3.68 -2.97 -542.012408 3 1 iter: 5 10:53:22 -4.10 -3.27 -542.006565 3 1 iter: 6 10:54:23 -4.38 -3.46 -542.005382 3 1 iter: 7 10:55:24 -4.91 -3.43 -542.005384 3 1 iter: 8 10:56:25 -5.08 -3.62 -542.004508 2 1 iter: 9 10:57:25 -5.21 -3.75 -542.004465 2 1 iter: 10 10:58:27 -5.11 -3.64 -542.007341 3 1 iter: 11 10:59:27 -5.50 -3.49 -542.004485 3 1 iter: 12 11:00:28 -5.55 -3.99 -542.005003 3 1 iter: 13 11:01:29 -5.96 -3.87 -542.004885 2 1 iter: 14 11:02:30 -6.18 -3.94 -542.004802 2 1 iter: 15 11:03:31 -6.39 -3.99 -542.004351 2 1 iter: 16 11:04:32 -6.65 -4.35 -542.004548 2 1 iter: 17 11:05:33 -6.44 -4.19 -542.004301 2 1 iter: 18 11:06:31 -7.01 -4.44 -542.004377 2 1 iter: 19 11:07:25 -6.79 -4.56 -542.004271 2 1 iter: 20 11:08:23 -7.24 -4.54 -542.004319 2 1 iter: 21 11:09:24 -7.16 -4.74 -542.004252 2 1 iter: 22 11:10:25 -7.49 -4.57 -542.004308 2 1 Converged after 22 iterations. Dipole moment: (-59.672707, -50.323028, -0.743378) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +432.992994 Potential: -598.731031 External: +0.000000 XC: -400.975567 Entropy (-ST): -1.623840 Local: +25.521216 -------------------------- Free energy: -542.816228 Extrapolated: -542.004308 Dipole-layer corrected work functions: 5.686041, 7.941386 eV Fermi level: -6.81371 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90775 0.47945 0 338 -6.89895 0.46737 0 339 -6.77773 0.27399 0 340 -6.76707 0.25698 1 337 -6.90206 0.47170 1 338 -6.83071 0.36159 1 339 -6.81395 0.33373 1 340 -6.77731 0.27333 No gap Forces in eV/Ang: 0 O 0.00001 0.01050 -0.34323 1 O -0.00018 0.00581 0.46018 2 O -0.45790 -0.00455 -0.66088 3 O 0.45790 -0.00454 -0.66089 4 O -0.00150 0.02058 0.01238 5 O -0.00031 -0.04920 0.36781 6 O 0.00787 0.02725 -0.08026 7 O -0.00787 0.02693 -0.08014 8 O -0.00039 0.02892 0.02672 9 O -0.00009 -0.00626 -0.02615 10 O -0.00261 0.02448 0.03779 11 O 0.00268 0.02399 0.03785 12 O 0.00239 -0.06442 0.01520 13 O 0.05137 0.06289 -0.01696 14 O -0.00002 -0.00591 -0.30079 15 O 0.00006 0.00412 0.49805 16 O -0.45666 -0.00094 -0.64625 17 O 0.45668 -0.00095 -0.64624 18 O 0.00018 -0.00116 0.00523 19 O -0.00005 -0.05873 0.06802 20 O -0.05665 -0.01038 -0.03882 21 O 0.05653 -0.01032 -0.03904 22 O -0.00129 0.02590 0.04973 23 O 0.00007 0.04432 -0.00524 24 O -0.01012 0.01233 0.03408 25 O 0.01022 0.01130 0.03490 26 O -0.00059 0.01616 0.00236 27 O 0.10467 0.01112 0.04244 28 O -0.10992 0.01168 0.03063 29 O -0.00000 -0.02540 -0.35203 30 O 0.00002 0.00471 0.50880 31 O -0.45255 0.00497 -0.66345 32 O 0.45255 0.00496 -0.66347 33 O -0.00021 0.04611 0.00660 34 O 0.00004 -0.00758 0.35321 35 O 0.01547 -0.04392 -0.08679 36 O -0.01545 -0.04363 -0.08664 37 O -0.00002 -0.05670 0.10645 38 O 0.00049 0.00314 0.00850 39 O -0.00804 0.00012 0.03954 40 O 0.00842 0.00075 0.03927 41 O -0.00121 -0.01484 0.06693 42 O 0.00192 0.02039 -0.00867 43 O -0.00436 0.01951 -0.01110 44 O 0.00002 0.00449 1.48252 45 O 0.00001 -0.00945 1.41274 46 O -0.00000 0.01428 1.41184 47 Ru -0.00001 0.00089 1.64439 48 Ru -0.00001 0.07055 -2.41924 49 Ru 0.00074 -0.04184 -0.04138 50 Ru 0.00006 0.01687 -0.38147 51 Ru 0.00003 0.03187 -0.00914 52 Ru 0.00019 0.00175 0.00698 53 Ru 0.00125 -0.00694 0.07895 54 Ru 0.00208 -0.07505 0.05822 55 Ru 0.00000 -0.00363 1.62465 56 Ru -0.00006 0.00315 -2.38020 57 Ru -0.00019 -0.12648 0.23852 58 Ru 0.00004 0.05861 -0.33647 59 Ru 0.00004 0.01336 0.04171 60 Ru 0.00024 0.01077 0.05149 61 Ru -0.00174 -0.02841 0.07080 62 Ru -0.00000 0.00122 1.64508 63 Ru 0.00000 -0.07853 -2.41965 64 Ru -0.00002 0.08744 0.27145 65 Ru 0.00003 -0.04873 -0.35120 66 Ru -0.00021 -0.00334 0.08230 67 Ru 0.00041 0.01394 0.01124 68 O 0.00036 -0.05147 0.07422 69 O -0.05277 0.06275 -0.01491 70 Ti -0.00085 -0.16384 0.00591 71 Ti -0.00046 0.08562 -0.03743 72 Ti -0.00196 -0.06456 0.04392 73 O 0.00054 -0.03349 0.06716 74 O -0.00734 0.01973 0.15570 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197783 -0.010440 20.127184 ( 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 -0.000612 0.077187 23.340092 ( 0.0000, 0.0000, 0.0000) 9 O 3.197602 -0.002978 22.759970 ( 0.0000, 0.0000, 0.0000) 10 O 1.246136 1.539944 21.390486 ( 0.0000, 0.0000, 0.0000) 11 O 5.148765 1.540003 21.390331 ( 0.0000, 0.0000, 0.0000) 12 O -0.000428 0.031557 25.943401 ( 0.0000, 0.0000, 0.0000) 13 O 4.424844 1.478462 24.740885 ( 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 3.197529 3.099893 20.160912 ( 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 -0.000571 3.065862 23.365797 ( 0.0000, 0.0000, 0.0000) 23 O 3.197638 3.079660 22.554725 ( 0.0000, 0.0000, 0.0000) 24 O 1.227849 4.649774 21.401394 ( 0.0000, 0.0000, 0.0000) 25 O 5.167090 4.649909 21.400973 ( 0.0000, 0.0000, 0.0000) 26 O -0.000290 3.058797 25.679838 ( 0.0000, 0.0000, 0.0000) 27 O 4.462885 4.662831 24.730433 ( 0.0000, 0.0000, 0.0000) 28 O 1.931346 4.662681 24.729006 ( 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 3.197643 6.206634 20.163159 ( 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 -0.000938 6.165283 23.369974 ( 0.0000, 0.0000, 0.0000) 38 O 3.197583 6.211553 22.546902 ( 0.0000, 0.0000, 0.0000) 39 O 1.239444 7.769381 21.415397 ( 0.0000, 0.0000, 0.0000) 40 O 5.155573 7.769197 21.415486 ( 0.0000, 0.0000, 0.0000) 41 O -0.000329 6.161360 25.909618 ( 0.0000, 0.0000, 0.0000) 42 O 4.463473 7.820845 24.685195 ( 0.0000, 0.0000, 0.0000) 43 O 1.930354 7.820398 24.683426 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000227 -0.002785 21.421720 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197449 1.494664 21.459908 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196782 -0.014177 25.002193 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000606 1.460471 24.687581 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000274 3.089496 21.411831 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197451 4.648207 21.431599 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000362 4.659499 24.666749 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000264 6.211317 21.433088 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197511 7.808387 21.465250 ( 0.0000, 0.0000, 0.0000) 68 O 3.194437 -0.048736 26.667963 ( 0.0000, 0.0000, 0.0000) 69 O 1.969816 1.478666 24.740118 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197218 6.247325 25.078131 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197323 3.121997 25.142882 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000346 7.741647 24.991116 ( 0.0000, 0.0000, 0.0000) 73 O 3.196149 3.033888 26.778300 ( 0.0000, 0.0000, 0.0000) 74 O 3.193955 6.295285 26.718579 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:12:41 -2.24 +inf -542.186046 3 1 iter: 2 11:13:42 -2.16 -2.45 -557.101107 4 1 iter: 3 11:14:43 -2.42 -1.52 -542.214982 4 1 iter: 4 11:15:44 -3.02 -2.47 -542.022349 3 1 iter: 5 11:16:45 -3.51 -3.17 -542.016188 3 1 iter: 6 11:17:46 -4.11 -3.31 -542.014029 3 1 iter: 7 11:18:46 -4.61 -3.35 -542.013544 2 1 iter: 8 11:19:47 -4.55 -3.48 -542.012503 3 1 iter: 9 11:20:48 -4.82 -3.50 -542.015779 3 1 iter: 10 11:21:48 -5.00 -3.19 -542.011707 2 1 iter: 11 11:22:49 -5.20 -3.68 -542.012191 2 1 iter: 12 11:23:50 -5.45 -3.55 -542.010952 2 1 iter: 13 11:24:51 -5.47 -3.90 -542.010968 2 1 iter: 14 11:25:51 -5.79 -4.03 -542.010887 3 1 iter: 15 11:26:52 -5.98 -4.13 -542.010659 3 1 iter: 16 11:27:53 -6.47 -4.04 -542.010760 2 1 iter: 17 11:28:54 -6.71 -4.14 -542.010771 2 1 iter: 18 11:29:55 -6.98 -4.28 -542.010680 2 1 iter: 19 11:30:56 -6.74 -4.27 -542.010687 2 1 iter: 20 11:31:57 -6.62 -4.26 -542.010726 2 1 iter: 21 11:32:58 -6.94 -4.55 -542.010708 2 1 iter: 22 11:33:59 -6.78 -4.57 -542.010760 2 1 iter: 23 11:35:00 -6.68 -4.61 -542.010867 2 1 iter: 24 11:36:01 -7.25 -4.46 -542.010792 2 1 iter: 25 11:37:01 -7.37 -4.71 -542.010791 2 1 iter: 26 11:38:02 -7.77 -4.98 -542.010809 2 1 Converged after 26 iterations. Dipole moment: (-59.664851, -50.277693, -0.745974) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +432.088944 Potential: -597.988967 External: +0.000000 XC: -400.805840 Entropy (-ST): -1.625983 Local: +25.508046 -------------------------- Free energy: -542.823801 Extrapolated: -542.010809 Dipole-layer corrected work functions: 5.685964, 7.949186 eV Fermi level: -6.81758 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.91117 0.47885 0 338 -6.90402 0.46906 0 339 -6.78197 0.27461 0 340 -6.77204 0.25873 1 337 -6.90580 0.47153 1 338 -6.83604 0.36402 1 339 -6.81987 0.33716 1 340 -6.78194 0.27456 No gap Forces in eV/Ang: 0 O -0.00001 0.01208 -0.34386 1 O -0.00009 0.00576 0.46265 2 O -0.45735 -0.00473 -0.66129 3 O 0.45735 -0.00472 -0.66129 4 O -0.00116 0.00756 0.04758 5 O -0.00038 -0.04240 0.35965 6 O 0.00964 0.02723 -0.08486 7 O -0.00970 0.02698 -0.08489 8 O -0.00089 0.01257 0.02134 9 O 0.00007 -0.00552 -0.00198 10 O -0.00586 0.02247 0.03625 11 O 0.00542 0.02210 0.03615 12 O 0.00258 0.02790 -0.01198 13 O 0.06120 0.00025 -0.02573 14 O -0.00002 -0.00390 -0.29998 15 O 0.00007 0.00337 0.49836 16 O -0.45609 -0.00077 -0.64665 17 O 0.45611 -0.00079 -0.64665 18 O 0.00038 0.03146 0.06542 19 O -0.00016 -0.05746 0.09698 20 O -0.05692 -0.00904 -0.04041 21 O 0.05680 -0.00891 -0.04059 22 O -0.00239 0.04574 -0.03447 23 O -0.00026 0.05422 -0.00763 24 O -0.03016 -0.00831 0.08060 25 O 0.03039 -0.01081 0.08181 26 O -0.00067 0.02291 -0.00089 27 O 0.19678 0.01933 0.07379 28 O -0.19026 0.01982 0.08354 29 O -0.00000 -0.02572 -0.35150 30 O -0.00001 0.00482 0.51017 31 O -0.45189 0.00502 -0.66383 32 O 0.45189 0.00502 -0.66383 33 O -0.00087 0.02378 0.05438 34 O 0.00008 0.00295 0.36873 35 O 0.01607 -0.04139 -0.08895 36 O -0.01610 -0.04124 -0.08894 37 O -0.00325 -0.05144 0.06895 38 O 0.00017 0.00017 0.00786 39 O 0.00212 -0.00987 0.04344 40 O -0.00129 -0.00791 0.04299 41 O -0.00142 -0.03005 0.07687 42 O -0.01157 0.02992 -0.00278 43 O 0.01371 0.03372 -0.00114 44 O 0.00001 0.00431 1.48407 45 O 0.00002 -0.01023 1.41491 46 O 0.00001 0.01420 1.41334 47 Ru -0.00002 0.00111 1.64214 48 Ru -0.00003 0.07046 -2.41977 49 Ru 0.00044 -0.03777 -0.01487 50 Ru 0.00013 0.02727 -0.37515 51 Ru -0.00039 0.02937 0.00683 52 Ru 0.00033 -0.03037 -0.04622 53 Ru 0.00211 -0.03140 0.07953 54 Ru 0.00364 -0.04262 0.09987 55 Ru 0.00001 -0.00348 1.62286 56 Ru -0.00007 0.00363 -2.38179 57 Ru -0.00020 -0.12867 0.24552 58 Ru 0.00004 0.05167 -0.32206 59 Ru 0.00039 0.01291 -0.00447 60 Ru 0.00094 0.02502 0.00203 61 Ru -0.00220 -0.00848 0.06199 62 Ru 0.00000 0.00089 1.64283 63 Ru -0.00002 -0.07885 -2.41980 64 Ru 0.00008 0.09384 0.28288 65 Ru 0.00009 -0.05760 -0.34595 66 Ru 0.00034 -0.00367 0.06817 67 Ru 0.00014 0.04910 -0.04792 68 O -0.00080 -0.03666 0.04146 69 O -0.06847 0.00145 -0.02734 70 Ti -0.00202 -0.12699 -0.04806 71 Ti -0.00047 0.08217 -0.08330 72 Ti -0.00047 -0.06772 0.05324 73 O 0.00143 -0.02932 0.15371 74 O -0.02221 0.01439 0.24909 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197549 -0.006058 20.129048 ( 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 -0.000538 0.085207 23.335490 ( 0.0000, 0.0000, 0.0000) 9 O 3.197500 0.000668 22.762120 ( 0.0000, 0.0000, 0.0000) 10 O 1.247132 1.544366 21.391481 ( 0.0000, 0.0000, 0.0000) 11 O 5.147570 1.544383 21.391304 ( 0.0000, 0.0000, 0.0000) 12 O -0.000287 0.017243 25.938200 ( 0.0000, 0.0000, 0.0000) 13 O 4.423696 1.483196 24.752014 ( 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 3.197470 3.100536 20.159652 ( 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 -0.000630 3.066731 23.377425 ( 0.0000, 0.0000, 0.0000) 23 O 3.197685 3.082914 22.560441 ( 0.0000, 0.0000, 0.0000) 24 O 1.229261 4.652885 21.397740 ( 0.0000, 0.0000, 0.0000) 25 O 5.165608 4.653107 21.397159 ( 0.0000, 0.0000, 0.0000) 26 O -0.000299 3.044920 25.688389 ( 0.0000, 0.0000, 0.0000) 27 O 4.459689 4.667326 24.761793 ( 0.0000, 0.0000, 0.0000) 28 O 1.934347 4.667267 24.759934 ( 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 3.197682 6.211487 20.162932 ( 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 -0.001098 6.160305 23.380380 ( 0.0000, 0.0000, 0.0000) 38 O 3.197701 6.212971 22.554301 ( 0.0000, 0.0000, 0.0000) 39 O 1.238314 7.772492 21.415980 ( 0.0000, 0.0000, 0.0000) 40 O 5.156651 7.772195 21.416121 ( 0.0000, 0.0000, 0.0000) 41 O -0.000463 6.163803 25.915400 ( 0.0000, 0.0000, 0.0000) 42 O 4.460722 7.824833 24.691869 ( 0.0000, 0.0000, 0.0000) 43 O 1.932766 7.824037 24.689730 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000247 0.002241 21.416754 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197339 1.498916 21.465836 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196541 -0.011551 25.020277 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000653 1.446891 24.693806 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000374 3.092545 21.417017 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197378 4.650875 21.437823 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000431 4.647049 24.676959 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000323 6.213120 21.434245 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197501 7.810292 21.473140 ( 0.0000, 0.0000, 0.0000) 68 O 3.193814 -0.054706 26.685117 ( 0.0000, 0.0000, 0.0000) 69 O 1.971057 1.483378 24.751426 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197244 6.249077 25.110515 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197279 3.128859 25.161971 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000511 7.719048 24.978184 ( 0.0000, 0.0000, 0.0000) 73 O 3.196568 3.039337 26.795123 ( 0.0000, 0.0000, 0.0000) 74 O 3.192713 6.321405 26.748848 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:40:17 -1.56 +inf -543.257802 3 1 iter: 2 11:41:18 -1.26 -2.02 -645.124778 36 1 iter: 3 11:42:19 -1.84 -1.12 -558.620713 36 1 iter: 4 11:43:20 -1.82 -1.54 -542.258384 37 1 iter: 5 11:44:21 -2.54 -2.44 -542.052522 3 1 iter: 6 11:45:21 -3.00 -2.86 -542.040641 3 1 iter: 7 11:46:22 -3.43 -2.99 -542.042920 3 1 iter: 8 11:47:23 -4.04 -2.91 -542.029925 3 1 iter: 9 11:48:24 -3.57 -3.06 -542.021460 3 1 iter: 10 11:49:25 -4.03 -3.15 -542.022178 3 1 iter: 11 11:50:26 -4.33 -3.11 -542.016980 3 1 iter: 12 11:51:27 -4.37 -3.42 -542.019146 3 1 iter: 13 11:52:28 -4.40 -3.23 -542.015874 3 1 iter: 14 11:53:29 -4.64 -3.41 -542.015275 2 1 iter: 15 11:54:30 -4.86 -3.62 -542.015007 3 1 iter: 16 11:55:31 -5.13 -3.66 -542.014595 3 1 iter: 17 11:56:31 -5.41 -3.81 -542.014911 2 1 iter: 18 11:57:32 -5.61 -3.69 -542.014777 2 1 iter: 19 11:58:33 -5.93 -3.88 -542.014640 2 1 iter: 20 11:59:34 -5.97 -3.86 -542.014805 2 1 iter: 21 12:00:35 -6.07 -3.90 -542.014737 3 1 iter: 22 12:01:35 -6.11 -3.97 -542.014710 2 1 iter: 23 12:02:37 -6.02 -4.13 -542.014781 2 1 iter: 24 12:03:37 -5.99 -4.09 -542.014967 2 1 iter: 25 12:04:37 -6.34 -4.12 -542.014824 2 1 iter: 26 12:05:37 -6.41 -4.27 -542.014943 2 1 iter: 27 12:06:38 -6.39 -4.32 -542.015091 3 1 iter: 28 12:07:38 -6.50 -4.15 -542.015142 2 1 iter: 29 12:08:39 -6.79 -4.09 -542.015080 2 1 iter: 30 12:09:40 -7.13 -4.41 -542.015099 2 1 iter: 31 12:10:41 -6.54 -4.39 -542.014970 2 1 iter: 32 12:11:41 -7.07 -4.49 -542.015031 2 1 iter: 33 12:12:42 -7.49 -4.82 -542.015045 2 1 Converged after 33 iterations. Dipole moment: (-59.640770, -50.292789, -0.749357) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.480517 Potential: -596.667243 External: +0.000000 XC: -400.493306 Entropy (-ST): -1.629324 Local: +25.479649 -------------------------- Free energy: -542.829707 Extrapolated: -542.015045 Dipole-layer corrected work functions: 5.686226, 7.959710 eV Fermi level: -6.82297 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.91551 0.47743 0 338 -6.91203 0.47268 0 339 -6.78728 0.27447 0 340 -6.77921 0.26154 1 337 -6.91048 0.47054 1 338 -6.84643 0.37226 1 339 -6.82833 0.34227 1 340 -6.78823 0.27602 No gap Forces in eV/Ang: 0 O -0.00003 0.01434 -0.34454 1 O 0.00007 0.00544 0.46956 2 O -0.45715 -0.00497 -0.66128 3 O 0.45716 -0.00497 -0.66125 4 O -0.00016 -0.02734 0.08083 5 O -0.00059 -0.03072 0.33671 6 O 0.01113 0.02799 -0.09123 7 O -0.01129 0.02787 -0.09159 8 O -0.00205 0.00839 0.01457 9 O 0.00010 -0.01226 0.01553 10 O -0.00441 0.02267 0.03032 11 O 0.00324 0.02240 0.02953 12 O 0.00091 0.11606 -0.02573 13 O 0.05372 -0.05734 -0.01976 14 O -0.00002 -0.00029 -0.29946 15 O 0.00009 0.00177 0.50143 16 O -0.45607 -0.00047 -0.64674 17 O 0.45609 -0.00050 -0.64674 18 O 0.00071 0.06969 0.13321 19 O -0.00035 -0.05236 0.13272 20 O -0.05823 -0.00628 -0.04356 21 O 0.05811 -0.00605 -0.04371 22 O -0.00261 0.06615 -0.09991 23 O -0.00087 0.06934 -0.01562 24 O -0.05486 -0.03041 0.14747 25 O 0.05498 -0.03415 0.14826 26 O 0.00033 0.06563 0.03463 27 O 0.27043 0.00105 -0.03166 28 O -0.26503 0.00602 -0.02511 29 O -0.00002 -0.02577 -0.35122 30 O -0.00004 0.00496 0.51509 31 O -0.45160 0.00504 -0.66375 32 O 0.45162 0.00505 -0.66374 33 O -0.00167 -0.01056 0.10772 34 O 0.00016 0.02078 0.38530 35 O 0.01545 -0.03703 -0.09158 36 O -0.01557 -0.03712 -0.09187 37 O -0.00227 -0.02956 0.02566 38 O -0.00104 0.00447 -0.03876 39 O 0.01312 -0.01850 0.06079 40 O -0.01217 -0.01495 0.05986 41 O -0.00223 -0.05525 0.11720 42 O -0.01692 0.00925 -0.01041 43 O 0.02400 0.02351 -0.00133 44 O 0.00000 0.00377 1.48411 45 O 0.00003 -0.01144 1.41606 46 O 0.00003 0.01383 1.41338 47 Ru -0.00002 0.00144 1.64027 48 Ru -0.00008 0.07055 -2.42299 49 Ru -0.00011 -0.03030 0.03050 50 Ru 0.00028 0.04488 -0.37292 51 Ru -0.00097 0.01864 0.04068 52 Ru 0.00069 -0.06650 -0.12050 53 Ru 0.00332 -0.05594 0.09152 54 Ru 0.00438 0.01893 0.14297 55 Ru 0.00001 -0.00307 1.62250 56 Ru -0.00010 0.00445 -2.38657 57 Ru -0.00024 -0.12840 0.26477 58 Ru 0.00006 0.03919 -0.30435 59 Ru 0.00081 0.01227 -0.06460 60 Ru 0.00185 0.04581 -0.07375 61 Ru -0.00177 0.02242 0.04582 62 Ru 0.00000 0.00023 1.64146 63 Ru -0.00007 -0.07952 -2.42230 64 Ru 0.00019 0.10353 0.30859 65 Ru 0.00020 -0.07235 -0.34407 66 Ru 0.00099 -0.00539 0.04449 67 Ru -0.00037 0.08982 -0.13119 68 O -0.00449 -0.02205 -0.02273 69 O -0.06835 -0.05089 -0.02623 70 Ti -0.00350 -0.04263 -0.07785 71 Ti -0.00021 0.05427 -0.13585 72 Ti 0.00168 0.01506 0.10224 73 O -0.00064 -0.00380 0.23981 74 O 0.02714 -0.00307 0.26670 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197560 -0.006628 20.129583 ( 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 -0.000563 0.084828 23.336014 ( 0.0000, 0.0000, 0.0000) 9 O 3.197510 0.000222 22.761674 ( 0.0000, 0.0000, 0.0000) 10 O 1.246969 1.544331 21.391793 ( 0.0000, 0.0000, 0.0000) 11 O 5.147739 1.544346 21.391613 ( 0.0000, 0.0000, 0.0000) 12 O -0.000281 0.019178 25.938520 ( 0.0000, 0.0000, 0.0000) 13 O 4.424641 1.482026 24.750337 ( 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 3.197484 3.101299 20.161159 ( 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 -0.000660 3.067222 23.375611 ( 0.0000, 0.0000, 0.0000) 23 O 3.197666 3.083480 22.559933 ( 0.0000, 0.0000, 0.0000) 24 O 1.228295 4.652408 21.399857 ( 0.0000, 0.0000, 0.0000) 25 O 5.166576 4.652581 21.399307 ( 0.0000, 0.0000, 0.0000) 26 O -0.000299 3.046633 25.687834 ( 0.0000, 0.0000, 0.0000) 27 O 4.463433 4.666914 24.758030 ( 0.0000, 0.0000, 0.0000) 28 O 1.930638 4.666903 24.756187 ( 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 3.197661 6.211071 20.164118 ( 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 -0.001106 6.160555 23.380670 ( 0.0000, 0.0000, 0.0000) 38 O 3.197614 6.213137 22.553587 ( 0.0000, 0.0000, 0.0000) 39 O 1.238427 7.772047 21.416683 ( 0.0000, 0.0000, 0.0000) 40 O 5.156543 7.771803 21.416818 ( 0.0000, 0.0000, 0.0000) 41 O -0.000475 6.162962 25.916308 ( 0.0000, 0.0000, 0.0000) 42 O 4.460910 7.825368 24.690712 ( 0.0000, 0.0000, 0.0000) 43 O 1.932669 7.824759 24.688673 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000255 0.002173 21.417225 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197357 1.497958 21.464598 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196602 -0.012406 25.020407 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000594 1.447463 24.694317 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000359 3.092416 21.416105 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197399 4.651028 21.437765 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000457 4.647920 24.676066 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000314 6.212959 21.435028 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197497 7.810899 21.471623 ( 0.0000, 0.0000, 0.0000) 68 O 3.193812 -0.054533 26.684726 ( 0.0000, 0.0000, 0.0000) 69 O 1.969938 1.482270 24.749677 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197196 6.246909 25.109797 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197277 3.128849 25.161723 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000494 7.720897 24.980291 ( 0.0000, 0.0000, 0.0000) 73 O 3.196522 3.039295 26.796718 ( 0.0000, 0.0000, 0.0000) 74 O 3.193128 6.321269 26.749809 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:14:58 -3.40 +inf -542.085327 3 1 iter: 2 12:15:58 -2.71 -2.71 -547.438737 2 1 iter: 3 12:16:59 -2.88 -1.75 -542.030486 3 1 iter: 4 12:18:00 -3.81 -3.24 -542.024835 3 1 iter: 5 12:19:00 -4.26 -3.51 -542.023556 3 1 iter: 6 12:20:01 -4.78 -3.59 -542.022544 3 1 iter: 7 12:21:02 -5.05 -3.78 -542.021932 3 1 iter: 8 12:22:02 -5.14 -3.80 -542.021235 2 1 iter: 9 12:23:03 -5.54 -3.99 -542.021476 2 1 iter: 10 12:24:03 -5.51 -3.88 -542.021010 2 1 iter: 11 12:25:04 -5.64 -4.30 -542.020912 2 1 iter: 12 12:26:05 -5.86 -4.34 -542.020894 2 1 iter: 13 12:27:05 -6.33 -4.45 -542.020849 2 1 iter: 14 12:28:06 -6.69 -4.39 -542.020846 2 1 iter: 15 12:29:07 -6.67 -4.55 -542.021036 2 1 iter: 16 12:30:08 -7.04 -4.23 -542.020867 2 1 iter: 17 12:31:09 -7.45 -4.60 -542.020886 2 1 Converged after 17 iterations. Dipole moment: (-59.639569, -50.289340, -0.747579) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.161491 Potential: -596.407962 External: +0.000000 XC: -400.444807 Entropy (-ST): -1.628226 Local: +25.484505 -------------------------- Free energy: -542.835000 Extrapolated: -542.020886 Dipole-layer corrected work functions: 5.686273, 7.954363 eV Fermi level: -6.82032 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.91302 0.47765 0 338 -6.90961 0.47300 0 339 -6.78413 0.27367 0 340 -6.77631 0.26115 1 337 -6.90754 0.47014 1 338 -6.84329 0.37145 1 339 -6.82527 0.34159 1 340 -6.78538 0.27569 No gap Forces in eV/Ang: 0 O -0.00002 0.01363 -0.34370 1 O 0.00006 0.00544 0.46913 2 O -0.45768 -0.00486 -0.66055 3 O 0.45769 -0.00486 -0.66054 4 O -0.00026 -0.02227 0.05284 5 O -0.00056 -0.03190 0.34167 6 O 0.00930 0.02846 -0.08721 7 O -0.00944 0.02836 -0.08755 8 O -0.00185 0.00472 0.02122 9 O 0.00016 -0.00742 0.00983 10 O -0.00129 0.01871 0.02141 11 O 0.00044 0.01850 0.02057 12 O 0.00061 0.09852 -0.00387 13 O 0.01869 -0.03774 -0.00542 14 O -0.00002 -0.00040 -0.29941 15 O 0.00009 0.00185 0.50168 16 O -0.45669 -0.00059 -0.64600 17 O 0.45671 -0.00061 -0.64600 18 O 0.00043 0.05787 0.09540 19 O -0.00029 -0.05125 0.12800 20 O -0.05892 -0.00635 -0.04143 21 O 0.05880 -0.00615 -0.04159 22 O -0.00273 0.05307 -0.07535 23 O -0.00072 0.05214 -0.01194 24 O -0.03726 -0.02049 0.13147 25 O 0.03683 -0.02334 0.13255 26 O 0.00017 0.03780 0.03025 27 O 0.16208 0.00714 -0.00496 28 O -0.15912 0.00950 -0.00167 29 O -0.00002 -0.02541 -0.35102 30 O -0.00003 0.00484 0.51459 31 O -0.45222 0.00504 -0.66299 32 O 0.45224 0.00505 -0.66298 33 O -0.00135 -0.00866 0.07705 34 O 0.00010 0.01800 0.39042 35 O 0.01414 -0.03751 -0.08910 36 O -0.01424 -0.03759 -0.08940 37 O -0.00208 -0.01598 0.02527 38 O -0.00003 0.00843 -0.02660 39 O 0.01294 -0.01569 0.05196 40 O -0.01225 -0.01283 0.05088 41 O -0.00171 -0.03271 0.10736 42 O -0.02311 -0.01311 0.00163 43 O 0.02907 -0.00105 0.00924 44 O 0.00001 0.00375 1.48160 45 O 0.00003 -0.01116 1.41322 46 O 0.00003 0.01361 1.41073 47 Ru -0.00002 0.00141 1.64209 48 Ru -0.00008 0.07042 -2.42297 49 Ru -0.00010 -0.03074 0.02410 50 Ru 0.00025 0.04242 -0.37510 51 Ru -0.00068 0.01062 0.04602 52 Ru 0.00039 -0.03214 -0.08047 53 Ru 0.00195 -0.02964 0.05892 54 Ru 0.00189 0.04462 0.09822 55 Ru 0.00001 -0.00305 1.62441 56 Ru -0.00009 0.00442 -2.38626 57 Ru -0.00025 -0.12656 0.27159 58 Ru 0.00005 0.04210 -0.30564 59 Ru 0.00064 0.00435 -0.04414 60 Ru 0.00128 0.03952 -0.06173 61 Ru -0.00140 0.01764 0.03582 62 Ru 0.00000 0.00022 1.64347 63 Ru -0.00006 -0.07938 -2.42226 64 Ru 0.00015 0.10211 0.31198 65 Ru 0.00018 -0.07205 -0.34283 66 Ru 0.00070 0.00203 0.04711 67 Ru -0.00043 0.06466 -0.09226 68 O -0.00433 -0.01856 -0.00284 69 O -0.02789 -0.03387 -0.01041 70 Ti -0.00316 -0.01199 -0.02161 71 Ti -0.00056 0.03198 -0.07654 72 Ti 0.00170 -0.01362 0.08680 73 O -0.00097 0.00635 0.13896 74 O 0.02420 -0.01989 0.17216 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197516 -0.006923 20.131561 ( 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 -0.000635 0.085866 23.337405 ( 0.0000, 0.0000, 0.0000) 9 O 3.197517 0.000007 22.761449 ( 0.0000, 0.0000, 0.0000) 10 O 1.246900 1.545543 21.393509 ( 0.0000, 0.0000, 0.0000) 11 O 5.147779 1.545543 21.393289 ( 0.0000, 0.0000, 0.0000) 12 O -0.000223 0.021021 25.939477 ( 0.0000, 0.0000, 0.0000) 13 O 4.425842 1.480199 24.748870 ( 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 3.197505 3.103492 20.164736 ( 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 -0.000772 3.069053 23.374870 ( 0.0000, 0.0000, 0.0000) 23 O 3.197639 3.086085 22.560600 ( 0.0000, 0.0000, 0.0000) 24 O 1.226589 4.652002 21.404993 ( 0.0000, 0.0000, 0.0000) 25 O 5.168283 4.652072 21.404487 ( 0.0000, 0.0000, 0.0000) 26 O -0.000294 3.047326 25.691039 ( 0.0000, 0.0000, 0.0000) 27 O 4.470664 4.667377 24.756934 ( 0.0000, 0.0000, 0.0000) 28 O 1.923408 4.667483 24.754975 ( 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 3.197621 6.211614 20.167134 ( 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 -0.001165 6.159269 23.384639 ( 0.0000, 0.0000, 0.0000) 38 O 3.197480 6.213800 22.554152 ( 0.0000, 0.0000, 0.0000) 39 O 1.238563 7.771751 21.419885 ( 0.0000, 0.0000, 0.0000) 40 O 5.156435 7.771608 21.419975 ( 0.0000, 0.0000, 0.0000) 41 O -0.000568 6.161532 25.923156 ( 0.0000, 0.0000, 0.0000) 42 O 4.460739 7.826472 24.689824 ( 0.0000, 0.0000, 0.0000) 43 O 1.933030 7.826320 24.688009 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000272 0.003178 21.418833 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197375 1.497434 21.462890 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196671 -0.013394 25.023666 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000518 1.447723 24.697839 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000334 3.092774 21.415908 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197448 4.652554 21.437779 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000536 4.647856 24.678843 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000286 6.213107 21.438300 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197491 7.813049 21.469732 ( 0.0000, 0.0000, 0.0000) 68 O 3.193616 -0.056384 26.687161 ( 0.0000, 0.0000, 0.0000) 69 O 1.968357 1.480567 24.748042 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197074 6.243988 25.113337 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197245 3.130324 25.161590 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000464 7.719929 24.983962 ( 0.0000, 0.0000, 0.0000) 73 O 3.196515 3.039554 26.799865 ( 0.0000, 0.0000, 0.0000) 74 O 3.194198 6.321907 26.756086 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:33:24 -2.79 +inf -542.179199 4 1 iter: 2 12:34:25 -2.36 -2.53 -553.178261 3 1 iter: 3 12:35:26 -2.51 -1.59 -542.054876 3 1 iter: 4 12:36:26 -3.28 -2.99 -542.036368 2 1 iter: 5 12:37:26 -3.89 -3.28 -542.034615 3 1 iter: 6 12:38:27 -4.38 -3.24 -542.033429 3 1 iter: 7 12:39:27 -4.53 -3.32 -542.031001 3 1 iter: 8 12:40:28 -4.77 -3.48 -542.031056 2 1 iter: 9 12:41:29 -5.01 -3.40 -542.028512 3 1 iter: 10 12:42:30 -5.04 -3.78 -542.027925 3 1 iter: 11 12:43:30 -5.14 -3.83 -542.027682 2 1 iter: 12 12:44:31 -5.11 -3.97 -542.027341 2 1 iter: 13 12:45:32 -5.62 -3.92 -542.027617 3 1 iter: 14 12:46:32 -5.80 -4.05 -542.028028 3 1 iter: 15 12:47:33 -5.83 -3.79 -542.027373 2 1 iter: 16 12:48:34 -6.37 -3.94 -542.027369 2 1 iter: 17 12:49:35 -6.30 -4.08 -542.027477 2 1 iter: 18 12:50:36 -6.44 -4.25 -542.027516 2 1 iter: 19 12:51:37 -6.73 -4.56 -542.027543 2 1 iter: 20 12:52:38 -6.97 -4.65 -542.027519 2 1 iter: 21 12:53:39 -7.16 -4.54 -542.027540 2 1 iter: 22 12:54:40 -7.56 -4.69 -542.027546 2 1 Converged after 22 iterations. Dipole moment: (-59.628022, -50.255230, -0.744738) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.102454 Potential: -595.564417 External: +0.000000 XC: -400.245546 Entropy (-ST): -1.626914 Local: +25.493419 -------------------------- Free energy: -542.841003 Extrapolated: -542.027546 Dipole-layer corrected work functions: 5.685921, 7.945393 eV Fermi level: -6.81566 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90927 0.47887 0 338 -6.90513 0.47324 0 339 -6.77930 0.27340 0 340 -6.77081 0.25981 1 337 -6.90213 0.46909 1 338 -6.83829 0.37090 1 339 -6.82005 0.34065 1 340 -6.78099 0.27613 No gap Forces in eV/Ang: 0 O -0.00001 0.01264 -0.34327 1 O 0.00010 0.00511 0.47210 2 O -0.45719 -0.00480 -0.66048 3 O 0.45720 -0.00480 -0.66047 4 O -0.00025 -0.01707 -0.00645 5 O -0.00047 -0.03234 0.36042 6 O 0.00679 0.02967 -0.08054 7 O -0.00691 0.02965 -0.08091 8 O -0.00126 0.01462 0.02587 9 O 0.00029 0.00335 -0.00650 10 O 0.00332 0.00699 0.00254 11 O -0.00373 0.00659 0.00114 12 O 0.00010 0.06594 0.02430 13 O -0.03587 -0.00621 0.02417 14 O -0.00002 0.00045 -0.30039 15 O 0.00009 0.00194 0.50457 16 O -0.45644 -0.00068 -0.64599 17 O 0.45645 -0.00069 -0.64598 18 O -0.00020 0.03464 0.01554 19 O -0.00014 -0.04726 0.13336 20 O -0.05998 -0.00542 -0.03783 21 O 0.05988 -0.00528 -0.03801 22 O -0.00253 0.02944 -0.02547 23 O -0.00045 0.02907 -0.01382 24 O -0.01225 0.00039 0.08963 25 O 0.01166 -0.00044 0.09217 26 O -0.00007 0.00068 0.02533 27 O -0.00824 0.00128 0.04328 28 O 0.00728 0.00238 0.04860 29 O -0.00001 -0.02496 -0.35096 30 O -0.00000 0.00424 0.51611 31 O -0.45195 0.00507 -0.66280 32 O 0.45196 0.00509 -0.66279 33 O -0.00089 -0.00657 0.01474 34 O 0.00009 0.01685 0.41560 35 O 0.01219 -0.03755 -0.08504 36 O -0.01230 -0.03767 -0.08539 37 O -0.00102 0.02148 0.01972 38 O 0.00155 0.01722 -0.03165 39 O 0.01077 -0.00767 0.03453 40 O -0.01072 -0.00595 0.03261 41 O -0.00042 0.01130 0.07892 42 O -0.02234 -0.04819 0.02688 43 O 0.02477 -0.04252 0.03138 44 O 0.00002 0.00332 1.48288 45 O 0.00003 -0.01077 1.41428 46 O 0.00002 0.01317 1.41197 47 Ru -0.00001 0.00118 1.64092 48 Ru -0.00010 0.06970 -2.41823 49 Ru -0.00024 -0.03080 0.01925 50 Ru 0.00021 0.03825 -0.37550 51 Ru -0.00038 -0.00645 0.06291 52 Ru -0.00010 0.02329 -0.00002 53 Ru 0.00028 -0.00388 0.00622 54 Ru -0.00184 0.05305 0.01133 55 Ru 0.00001 -0.00289 1.62399 56 Ru -0.00007 0.00497 -2.38064 57 Ru -0.00026 -0.12193 0.28672 58 Ru 0.00002 0.04784 -0.30181 59 Ru -0.00003 -0.00134 0.00056 60 Ru 0.00007 0.02034 -0.00676 61 Ru -0.00145 0.02063 -0.00717 62 Ru 0.00000 0.00033 1.64295 63 Ru -0.00006 -0.07908 -2.41767 64 Ru 0.00004 0.10239 0.32070 65 Ru 0.00015 -0.07416 -0.33530 66 Ru 0.00015 0.00610 0.05192 67 Ru -0.00055 0.01688 -0.00680 68 O -0.00169 -0.01447 0.02414 69 O 0.03585 -0.00684 0.02142 70 Ti -0.00127 0.05329 0.06270 71 Ti -0.00097 -0.01930 0.02983 72 Ti 0.00122 -0.03412 0.07375 73 O -0.00163 0.02441 -0.03808 74 O 0.00691 -0.04103 -0.00342 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197448 -0.006505 20.132882 ( 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 -0.000688 0.087957 23.338418 ( 0.0000, 0.0000, 0.0000) 9 O 3.197512 0.000504 22.761873 ( 0.0000, 0.0000, 0.0000) 10 O 1.247053 1.547002 21.395037 ( 0.0000, 0.0000, 0.0000) 11 O 5.147578 1.546982 21.394763 ( 0.0000, 0.0000, 0.0000) 12 O -0.000163 0.020475 25.940120 ( 0.0000, 0.0000, 0.0000) 13 O 4.425788 1.479868 24.750100 ( 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 3.197503 3.104994 20.166485 ( 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 -0.000865 3.070744 23.376860 ( 0.0000, 0.0000, 0.0000) 23 O 3.197639 3.088603 22.562101 ( 0.0000, 0.0000, 0.0000) 24 O 1.226000 4.652298 21.407934 ( 0.0000, 0.0000, 0.0000) 25 O 5.168883 4.652325 21.407453 ( 0.0000, 0.0000, 0.0000) 26 O -0.000285 3.045761 25.696096 ( 0.0000, 0.0000, 0.0000) 27 O 4.473742 4.668417 24.762124 ( 0.0000, 0.0000, 0.0000) 28 O 1.920279 4.668636 24.760134 ( 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 3.197600 6.212925 20.168807 ( 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 -0.001217 6.157446 23.388807 ( 0.0000, 0.0000, 0.0000) 38 O 3.197476 6.214363 22.555495 ( 0.0000, 0.0000, 0.0000) 39 O 1.238572 7.772103 21.422735 ( 0.0000, 0.0000, 0.0000) 40 O 5.156456 7.772007 21.422764 ( 0.0000, 0.0000, 0.0000) 41 O -0.000658 6.161384 25.930203 ( 0.0000, 0.0000, 0.0000) 42 O 4.460370 7.826526 24.690992 ( 0.0000, 0.0000, 0.0000) 43 O 1.933473 7.826610 24.689304 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000285 0.004392 21.420562 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197369 1.498439 21.462953 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196667 -0.013481 25.027012 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000522 1.447066 24.701270 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000331 3.093524 21.417235 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197475 4.654115 21.438239 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000604 4.646778 24.683304 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000263 6.213406 21.441140 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197490 7.814649 21.470061 ( 0.0000, 0.0000, 0.0000) 68 O 3.193413 -0.059032 26.690376 ( 0.0000, 0.0000, 0.0000) 69 O 1.968236 1.480280 24.749169 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197020 6.244549 25.117935 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197211 3.131911 25.161132 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000457 7.716071 24.985639 ( 0.0000, 0.0000, 0.0000) 73 O 3.196572 3.039850 26.799986 ( 0.0000, 0.0000, 0.0000) 74 O 3.194693 6.322057 26.760973 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:56:55 -2.91 +inf -542.259659 3 1 iter: 2 12:57:56 -2.13 -2.41 -561.746403 3 1 iter: 3 12:58:57 -2.40 -1.46 -542.682240 4 1 iter: 4 12:59:57 -2.80 -2.23 -542.041744 4 1 iter: 5 13:00:58 -3.41 -3.27 -542.036896 3 1 iter: 6 13:01:58 -4.07 -3.34 -542.033081 3 1 iter: 7 13:02:59 -4.55 -3.50 -542.032916 2 1 iter: 8 13:04:00 -4.62 -3.55 -542.034996 3 1 iter: 9 13:05:00 -5.01 -3.28 -542.030644 2 1 iter: 10 13:06:00 -5.21 -3.72 -542.031061 2 1 iter: 11 13:07:01 -5.28 -3.66 -542.031896 2 1 iter: 12 13:08:02 -5.47 -3.49 -542.030799 3 1 iter: 13 13:09:03 -5.63 -3.68 -542.030176 3 1 iter: 14 13:10:04 -5.78 -3.88 -542.030105 2 1 iter: 15 13:11:05 -5.52 -3.90 -542.029461 3 1 iter: 16 13:12:06 -6.08 -3.94 -542.029506 2 1 iter: 17 13:13:06 -6.36 -4.09 -542.029437 2 1 iter: 18 13:14:07 -6.59 -4.30 -542.029410 2 1 iter: 19 13:15:07 -6.69 -4.05 -542.029434 2 1 iter: 20 13:16:08 -6.41 -4.40 -542.029488 2 1 iter: 21 13:17:09 -7.11 -4.67 -542.029480 2 1 iter: 22 13:18:09 -7.15 -4.78 -542.029532 2 1 iter: 23 13:19:10 -7.69 -4.82 -542.029496 2 1 Converged after 23 iterations. Dipole moment: (-59.614916, -50.209126, -0.743251) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +428.409767 Potential: -595.002293 External: +0.000000 XC: -400.112986 Entropy (-ST): -1.627169 Local: +25.489600 -------------------------- Free energy: -542.843080 Extrapolated: -542.029496 Dipole-layer corrected work functions: 5.686510, 7.941469 eV Fermi level: -6.81399 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90740 0.47860 0 338 -6.90394 0.47390 0 339 -6.77763 0.27339 0 340 -6.76870 0.25911 1 337 -6.89995 0.46838 1 338 -6.83695 0.37143 1 339 -6.81810 0.34018 1 340 -6.77931 0.27611 No gap Forces in eV/Ang: 0 O -0.00001 0.01228 -0.34386 1 O 0.00014 0.00512 0.47394 2 O -0.45768 -0.00488 -0.66063 3 O 0.45768 -0.00488 -0.66061 4 O 0.00006 -0.01503 -0.03982 5 O -0.00040 -0.03144 0.37889 6 O 0.00535 0.03058 -0.07874 7 O -0.00549 0.03063 -0.07918 8 O -0.00058 0.02126 0.02625 9 O 0.00034 0.01057 -0.00602 10 O 0.00338 -0.00082 -0.00758 11 O -0.00351 -0.00120 -0.00927 12 O -0.00054 0.04582 0.03186 13 O -0.05166 0.00279 0.03638 14 O -0.00002 0.00138 -0.30133 15 O 0.00009 0.00151 0.50538 16 O -0.45707 -0.00079 -0.64621 17 O 0.45708 -0.00080 -0.64620 18 O -0.00041 0.02128 -0.02556 19 O -0.00007 -0.04409 0.14824 20 O -0.06095 -0.00429 -0.03681 21 O 0.06085 -0.00416 -0.03702 22 O -0.00153 0.00678 0.00039 23 O -0.00046 0.01241 -0.02297 24 O -0.00112 0.00851 0.05490 25 O 0.00043 0.00934 0.05736 26 O -0.00055 -0.00839 0.00724 27 O -0.06748 -0.01068 0.04425 28 O 0.06683 -0.01234 0.05336 29 O -0.00001 -0.02459 -0.35151 30 O 0.00001 0.00387 0.51666 31 O -0.45252 0.00530 -0.66286 32 O 0.45254 0.00531 -0.66285 33 O -0.00072 -0.00965 -0.02017 34 O 0.00015 0.01924 0.44167 35 O 0.01093 -0.03688 -0.08449 36 O -0.01104 -0.03706 -0.08493 37 O 0.00069 0.04291 0.01703 38 O 0.00174 0.02498 -0.04818 39 O 0.00267 -0.00222 0.02797 40 O -0.00361 -0.00139 0.02584 41 O -0.00019 0.02008 0.02575 42 O -0.00986 -0.06024 0.03392 43 O 0.00956 -0.06062 0.03650 44 O 0.00002 0.00325 1.47920 45 O 0.00004 -0.01118 1.41068 46 O 0.00002 0.01305 1.40828 47 Ru -0.00000 0.00135 1.64119 48 Ru -0.00011 0.06920 -2.42096 49 Ru -0.00040 -0.02992 0.02405 50 Ru 0.00021 0.03622 -0.37309 51 Ru -0.00025 -0.01252 0.06268 52 Ru -0.00033 0.03972 0.02022 53 Ru 0.00004 0.00143 -0.00011 54 Ru -0.00273 0.05009 -0.01419 55 Ru 0.00001 -0.00321 1.62481 56 Ru -0.00008 0.00529 -2.38237 57 Ru -0.00028 -0.12003 0.29459 58 Ru -0.00001 0.04903 -0.29658 59 Ru -0.00034 -0.00438 0.00960 60 Ru -0.00035 0.01240 0.01272 61 Ru -0.00123 0.01964 -0.02126 62 Ru 0.00000 0.00051 1.64364 63 Ru -0.00007 -0.07874 -2.42000 64 Ru -0.00003 0.10495 0.32660 65 Ru 0.00013 -0.07522 -0.32901 66 Ru -0.00020 0.00805 0.04561 67 Ru -0.00050 0.00093 0.01599 68 O 0.00297 -0.00308 0.02309 69 O 0.05561 0.00127 0.03304 70 Ti 0.00075 0.06221 0.08119 71 Ti -0.00119 -0.04253 0.06725 72 Ti 0.00088 -0.01920 0.07706 73 O -0.00161 0.02451 -0.07252 74 O -0.00091 -0.03755 -0.04292 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197365 -0.006011 20.133532 ( 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 -0.000739 0.091273 23.339336 ( 0.0000, 0.0000, 0.0000) 9 O 3.197500 0.001485 22.762440 ( 0.0000, 0.0000, 0.0000) 10 O 1.247386 1.548826 21.396334 ( 0.0000, 0.0000, 0.0000) 11 O 5.147174 1.548774 21.395976 ( 0.0000, 0.0000, 0.0000) 12 O -0.000108 0.019306 25.940642 ( 0.0000, 0.0000, 0.0000) 13 O 4.424584 1.480792 24.753499 ( 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 3.197488 3.106901 20.167472 ( 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 -0.000985 3.072608 23.379830 ( 0.0000, 0.0000, 0.0000) 23 O 3.197631 3.091633 22.563791 ( 0.0000, 0.0000, 0.0000) 24 O 1.225530 4.653069 21.411467 ( 0.0000, 0.0000, 0.0000) 25 O 5.169342 4.653085 21.411038 ( 0.0000, 0.0000, 0.0000) 26 O -0.000292 3.042897 25.701257 ( 0.0000, 0.0000, 0.0000) 27 O 4.474801 4.669610 24.771466 ( 0.0000, 0.0000, 0.0000) 28 O 1.919144 4.669920 24.769597 ( 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 3.197566 6.214436 20.169896 ( 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 -0.001264 6.156041 23.394210 ( 0.0000, 0.0000, 0.0000) 38 O 3.197529 6.215693 22.556564 ( 0.0000, 0.0000, 0.0000) 39 O 1.238478 7.772675 21.425894 ( 0.0000, 0.0000, 0.0000) 40 O 5.156544 7.772630 21.425830 ( 0.0000, 0.0000, 0.0000) 41 O -0.000760 6.161874 25.937363 ( 0.0000, 0.0000, 0.0000) 42 O 4.459314 7.825480 24.693587 ( 0.0000, 0.0000, 0.0000) 43 O 1.934554 7.825732 24.692040 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000306 0.005845 21.422691 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197344 1.500434 21.463733 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196645 -0.013276 25.032466 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000573 1.445719 24.704864 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000348 3.094508 21.419046 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197484 4.656117 21.439471 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000699 4.644603 24.687636 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000257 6.214035 21.444798 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197475 7.816474 21.471181 ( 0.0000, 0.0000, 0.0000) 68 O 3.193228 -0.062182 26.695770 ( 0.0000, 0.0000, 0.0000) 69 O 1.969359 1.481236 24.752411 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196988 6.245860 25.126764 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197150 3.133465 25.163530 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000453 7.709703 24.987365 ( 0.0000, 0.0000, 0.0000) 73 O 3.196634 3.041248 26.801783 ( 0.0000, 0.0000, 0.0000) 74 O 3.195029 6.324948 26.768981 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:21:25 -2.65 +inf -542.039256 3 1 iter: 2 13:22:26 -3.47 -3.16 -542.092474 3 1 iter: 3 13:23:26 -3.82 -2.68 -542.101461 2 1 iter: 4 13:24:27 -4.29 -2.70 -542.034342 3 1 iter: 5 13:25:27 -4.89 -3.43 -542.032283 3 1 iter: 6 13:26:28 -5.06 -3.71 -542.032334 2 1 iter: 7 13:27:28 -5.30 -3.77 -542.032047 2 1 iter: 8 13:28:29 -5.49 -3.80 -542.031925 2 1 iter: 9 13:29:30 -5.68 -3.78 -542.032822 3 1 iter: 10 13:30:31 -5.62 -3.64 -542.032538 3 1 iter: 11 13:31:32 -5.78 -3.59 -542.031900 3 1 iter: 12 13:32:33 -6.05 -4.07 -542.031937 2 1 iter: 13 13:33:33 -6.18 -4.16 -542.031898 2 1 iter: 14 13:34:34 -6.55 -4.35 -542.031937 2 1 iter: 15 13:35:34 -6.97 -4.35 -542.032090 2 1 iter: 16 13:36:34 -7.07 -4.23 -542.031934 2 1 iter: 17 13:37:35 -7.02 -4.31 -542.032040 2 1 iter: 18 13:38:37 -7.06 -4.39 -542.032024 2 1 iter: 19 13:39:37 -7.06 -4.65 -542.032018 2 1 iter: 20 13:40:38 -7.03 -4.65 -542.032030 2 1 iter: 21 13:41:39 -7.07 -4.71 -542.032037 2 1 iter: 22 13:42:40 -7.41 -4.62 -542.031956 2 1 Converged after 22 iterations. Dipole moment: (-59.593722, -50.201442, -0.742952) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.713188 Potential: -594.431651 External: +0.000000 XC: -399.987450 Entropy (-ST): -1.626881 Local: +25.487397 -------------------------- Free energy: -542.845396 Extrapolated: -542.031956 Dipole-layer corrected work functions: 5.687024, 7.941077 eV Fermi level: -6.81405 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90725 0.47832 0 338 -6.90461 0.47473 0 339 -6.77748 0.27306 0 340 -6.76862 0.25889 1 337 -6.89935 0.46746 1 338 -6.83816 0.37333 1 339 -6.81821 0.34026 1 340 -6.77923 0.27588 No gap Forces in eV/Ang: 0 O -0.00001 0.01223 -0.34434 1 O 0.00020 0.00501 0.47567 2 O -0.45726 -0.00478 -0.66162 3 O 0.45727 -0.00479 -0.66160 4 O 0.00044 -0.01001 -0.04133 5 O -0.00033 -0.03091 0.39765 6 O 0.00501 0.03183 -0.07921 7 O -0.00517 0.03195 -0.07973 8 O 0.00006 0.02429 0.01887 9 O 0.00039 0.01609 -0.00116 10 O 0.00156 -0.00557 -0.01123 11 O -0.00200 -0.00577 -0.01287 12 O -0.00102 0.03824 0.03668 13 O -0.03879 -0.01278 0.03839 14 O -0.00002 0.00252 -0.30263 15 O 0.00010 0.00084 0.50677 16 O -0.45677 -0.00089 -0.64719 17 O 0.45678 -0.00090 -0.64718 18 O -0.00058 0.01542 -0.03923 19 O -0.00005 -0.03919 0.16655 20 O -0.06104 -0.00278 -0.03844 21 O 0.06093 -0.00266 -0.03870 22 O 0.00080 -0.02047 -0.00289 23 O -0.00040 0.00083 -0.03222 24 O -0.00148 0.00779 0.02185 25 O 0.00026 0.00938 0.02249 26 O -0.00113 0.00970 -0.01010 27 O -0.07407 -0.01764 -0.01732 28 O 0.07547 -0.02412 -0.00506 29 O -0.00001 -0.02455 -0.35232 30 O 0.00004 0.00350 0.51782 31 O -0.45218 0.00532 -0.66373 32 O 0.45219 0.00534 -0.66371 33 O -0.00070 -0.01362 -0.03363 34 O 0.00018 0.02185 0.47015 35 O 0.01059 -0.03636 -0.08627 36 O -0.01075 -0.03660 -0.08681 37 O 0.00201 0.05255 -0.00076 38 O 0.00099 0.02383 -0.05834 39 O -0.00821 0.00289 0.02939 40 O 0.00680 0.00326 0.02691 41 O -0.00044 0.01964 0.00542 42 O 0.00800 -0.05002 0.03562 43 O -0.00998 -0.05619 0.03674 44 O 0.00002 0.00310 1.47856 45 O 0.00004 -0.01117 1.41013 46 O 0.00003 0.01252 1.40748 47 Ru 0.00000 0.00154 1.63985 48 Ru -0.00013 0.06901 -2.42325 49 Ru -0.00058 -0.02883 0.02808 50 Ru 0.00022 0.03416 -0.36872 51 Ru -0.00021 -0.01138 0.05608 52 Ru -0.00052 0.03721 0.02198 53 Ru -0.00014 -0.00265 0.00590 54 Ru -0.00217 0.03602 -0.00987 55 Ru 0.00001 -0.00325 1.62420 56 Ru -0.00009 0.00579 -2.38457 57 Ru -0.00032 -0.11699 0.30000 58 Ru 0.00001 0.05041 -0.28864 59 Ru -0.00064 -0.00554 0.01407 60 Ru -0.00054 0.00490 0.01944 61 Ru -0.00027 0.01961 -0.01170 62 Ru 0.00000 0.00035 1.64277 63 Ru -0.00010 -0.07880 -2.42184 64 Ru -0.00013 0.10750 0.33108 65 Ru 0.00015 -0.07709 -0.32024 66 Ru -0.00052 0.00848 0.02982 67 Ru -0.00038 -0.00017 0.02240 68 O 0.00253 0.01417 0.01360 69 O 0.04208 -0.01269 0.03303 70 Ti 0.00102 0.06562 0.08184 71 Ti -0.00129 -0.04997 0.06097 72 Ti 0.00037 0.02086 0.07836 73 O -0.00193 0.01264 -0.05123 74 O -0.00334 -0.03949 -0.01395 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197330 -0.006434 20.133141 ( 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 -0.000786 0.093509 23.341168 ( 0.0000, 0.0000, 0.0000) 9 O 3.197515 0.001992 22.762250 ( 0.0000, 0.0000, 0.0000) 10 O 1.247632 1.549688 21.397282 ( 0.0000, 0.0000, 0.0000) 11 O 5.146892 1.549609 21.396822 ( 0.0000, 0.0000, 0.0000) 12 O -0.000092 0.021363 25.942985 ( 0.0000, 0.0000, 0.0000) 13 O 4.422594 1.480731 24.754890 ( 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 3.197476 3.108943 20.167859 ( 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 -0.001077 3.073400 23.380514 ( 0.0000, 0.0000, 0.0000) 23 O 3.197602 3.093823 22.563766 ( 0.0000, 0.0000, 0.0000) 24 O 1.224686 4.653491 21.416153 ( 0.0000, 0.0000, 0.0000) 25 O 5.170148 4.653509 21.415830 ( 0.0000, 0.0000, 0.0000) 26 O -0.000324 3.042477 25.703823 ( 0.0000, 0.0000, 0.0000) 27 O 4.474127 4.669536 24.773592 ( 0.0000, 0.0000, 0.0000) 28 O 1.919799 4.669788 24.772159 ( 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 3.197519 6.214699 20.170261 ( 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 -0.001256 6.156975 23.398051 ( 0.0000, 0.0000, 0.0000) 38 O 3.197551 6.217381 22.555339 ( 0.0000, 0.0000, 0.0000) 39 O 1.238439 7.772704 21.429456 ( 0.0000, 0.0000, 0.0000) 40 O 5.156553 7.772734 21.429255 ( 0.0000, 0.0000, 0.0000) 41 O -0.000839 6.162041 25.943297 ( 0.0000, 0.0000, 0.0000) 42 O 4.458654 7.823412 24.694917 ( 0.0000, 0.0000, 0.0000) 43 O 1.935256 7.823778 24.693575 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000324 0.006171 21.426324 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197334 1.502139 21.463888 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196659 -0.013623 25.035413 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000650 1.447060 24.706504 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000363 3.094735 21.420375 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197483 4.657601 21.440109 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000791 4.644845 24.689444 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000260 6.214586 21.449124 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197451 7.817902 21.471400 ( 0.0000, 0.0000, 0.0000) 68 O 3.193195 -0.063783 26.699062 ( 0.0000, 0.0000, 0.0000) 69 O 1.971315 1.481201 24.753523 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196959 6.247140 25.132279 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197066 3.132655 25.164732 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000425 7.708103 24.992747 ( 0.0000, 0.0000, 0.0000) 73 O 3.196582 3.042134 26.801921 ( 0.0000, 0.0000, 0.0000) 74 O 3.195343 6.323645 26.773500 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:44:56 -2.95 +inf -542.187711 3 1 iter: 2 13:45:57 -2.42 -2.53 -554.228463 3 1 iter: 3 13:46:58 -2.62 -1.56 -542.105867 4 1 iter: 4 13:47:59 -3.29 -2.69 -542.056205 4 1 iter: 5 13:49:00 -3.78 -2.96 -542.037743 3 1 iter: 6 13:50:01 -4.22 -3.52 -542.036742 3 1 iter: 7 13:51:01 -4.84 -3.63 -542.036069 3 1 iter: 8 13:52:02 -5.09 -3.72 -542.035279 2 1 iter: 9 13:53:03 -5.43 -3.68 -542.035286 2 1 iter: 10 13:54:03 -5.67 -3.92 -542.035496 3 1 iter: 11 13:55:04 -6.07 -3.78 -542.035081 3 1 iter: 12 13:56:05 -6.01 -3.88 -542.035008 2 1 iter: 13 13:57:06 -6.05 -4.13 -542.035044 2 1 iter: 14 13:58:07 -6.33 -4.25 -542.034946 2 1 iter: 15 13:59:07 -6.61 -4.34 -542.034918 2 1 iter: 16 14:00:08 -6.96 -4.56 -542.034986 2 1 iter: 17 14:01:09 -7.29 -4.32 -542.034900 2 1 iter: 18 14:02:10 -7.68 -4.64 -542.034922 2 1 Converged after 18 iterations. Dipole moment: (-59.574631, -50.287243, -0.743025) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.320072 Potential: -594.119529 External: +0.000000 XC: -399.914777 Entropy (-ST): -1.625486 Local: +25.492055 -------------------------- Free energy: -542.847665 Extrapolated: -542.034922 Dipole-layer corrected work functions: 5.685986, 7.940260 eV Fermi level: -6.81312 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90673 0.47887 0 338 -6.90394 0.47509 0 339 -6.77602 0.27219 0 340 -6.76745 0.25851 1 337 -6.89777 0.46656 1 338 -6.83764 0.37399 1 339 -6.81717 0.34008 1 340 -6.77808 0.27551 No gap Forces in eV/Ang: 0 O -0.00001 0.01177 -0.34408 1 O 0.00021 0.00479 0.47594 2 O -0.45782 -0.00451 -0.66085 3 O 0.45783 -0.00451 -0.66082 4 O 0.00021 0.00638 -0.02481 5 O -0.00016 -0.03365 0.42975 6 O 0.00417 0.03332 -0.07657 7 O -0.00436 0.03348 -0.07712 8 O 0.00086 0.02444 0.02555 9 O 0.00044 0.02236 0.00542 10 O 0.00057 -0.00861 -0.01502 11 O -0.00154 -0.00865 -0.01641 12 O -0.00111 0.02867 0.02321 13 O 0.00549 -0.02364 0.04208 14 O -0.00003 0.00278 -0.30253 15 O 0.00011 0.00023 0.50820 16 O -0.45736 -0.00092 -0.64619 17 O 0.45737 -0.00093 -0.64617 18 O -0.00063 0.00626 -0.04557 19 O -0.00010 -0.03217 0.18292 20 O -0.06006 -0.00175 -0.03773 21 O 0.05994 -0.00168 -0.03814 22 O 0.00195 -0.02411 0.02758 23 O -0.00024 -0.00773 -0.02423 24 O -0.00031 0.00474 -0.01462 25 O -0.00033 0.00618 -0.01661 26 O -0.00180 0.02505 -0.03711 27 O -0.04855 -0.00954 -0.01997 28 O 0.04416 -0.01452 -0.01447 29 O -0.00002 -0.02421 -0.35302 30 O 0.00007 0.00357 0.51871 31 O -0.45282 0.00510 -0.66271 32 O 0.45284 0.00512 -0.66268 33 O -0.00057 -0.00820 -0.04326 34 O 0.00007 0.02080 0.50505 35 O 0.01093 -0.03757 -0.08607 36 O -0.01110 -0.03779 -0.08669 37 O 0.00192 0.04693 0.00358 38 O 0.00059 0.01223 -0.03543 39 O -0.02471 0.00889 0.01750 40 O 0.02250 0.00853 0.01464 41 O 0.00049 0.02515 -0.01972 42 O 0.02732 -0.02261 0.04711 43 O -0.03208 -0.03202 0.04606 44 O 0.00003 0.00291 1.48295 45 O 0.00004 -0.01060 1.41443 46 O 0.00003 0.01194 1.41154 47 Ru 0.00001 0.00140 1.64278 48 Ru -0.00013 0.06892 -2.41770 49 Ru -0.00064 -0.02805 0.02754 50 Ru 0.00020 0.03026 -0.35820 51 Ru 0.00003 -0.00385 0.01238 52 Ru -0.00083 0.01784 0.01268 53 Ru -0.00023 -0.01625 0.02020 54 Ru -0.00068 -0.00102 0.00157 55 Ru 0.00002 -0.00297 1.62729 56 Ru -0.00010 0.00642 -2.37970 57 Ru -0.00033 -0.11314 0.30596 58 Ru 0.00002 0.05386 -0.27501 59 Ru -0.00079 -0.00681 0.00403 60 Ru -0.00094 -0.00426 0.02234 61 Ru 0.00193 0.02157 0.00512 62 Ru -0.00000 0.00016 1.64608 63 Ru -0.00012 -0.07919 -2.41617 64 Ru -0.00020 0.10656 0.33615 65 Ru 0.00015 -0.07720 -0.30375 66 Ru -0.00092 0.00878 -0.01168 67 Ru -0.00017 0.00347 0.01750 68 O 0.00068 0.01925 -0.01563 69 O -0.00307 -0.02343 0.03671 70 Ti 0.00100 0.04061 0.05422 71 Ti -0.00093 -0.02298 0.01452 72 Ti -0.00045 0.05168 0.05759 73 O -0.00184 -0.00167 0.00489 74 O 0.00043 -0.02404 0.02831 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197309 -0.006640 20.132365 ( 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 -0.000789 0.095630 23.342296 ( 0.0000, 0.0000, 0.0000) 9 O 3.197531 0.002891 22.762098 ( 0.0000, 0.0000, 0.0000) 10 O 1.247878 1.550099 21.397218 ( 0.0000, 0.0000, 0.0000) 11 O 5.146592 1.549997 21.396668 ( 0.0000, 0.0000, 0.0000) 12 O -0.000110 0.023307 25.944462 ( 0.0000, 0.0000, 0.0000) 13 O 4.421046 1.480220 24.757012 ( 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 3.197453 3.110701 20.167239 ( 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 -0.001113 3.073293 23.381154 ( 0.0000, 0.0000, 0.0000) 23 O 3.197568 3.094995 22.563315 ( 0.0000, 0.0000, 0.0000) 24 O 1.223956 4.653935 21.419297 ( 0.0000, 0.0000, 0.0000) 25 O 5.170818 4.653980 21.419014 ( 0.0000, 0.0000, 0.0000) 26 O -0.000384 3.042097 25.703829 ( 0.0000, 0.0000, 0.0000) 27 O 4.471987 4.669258 24.775103 ( 0.0000, 0.0000, 0.0000) 28 O 1.921794 4.669389 24.774035 ( 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 3.197472 6.214404 20.169650 ( 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 -0.001231 6.159265 23.400660 ( 0.0000, 0.0000, 0.0000) 38 O 3.197556 6.219046 22.553889 ( 0.0000, 0.0000, 0.0000) 39 O 1.237972 7.772891 21.431721 ( 0.0000, 0.0000, 0.0000) 40 O 5.156934 7.772969 21.431381 ( 0.0000, 0.0000, 0.0000) 41 O -0.000867 6.162837 25.946032 ( 0.0000, 0.0000, 0.0000) 42 O 4.458283 7.821999 24.696766 ( 0.0000, 0.0000, 0.0000) 43 O 1.935557 7.822282 24.695535 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000339 0.006333 21.428360 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197307 1.503501 21.464377 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196660 -0.014203 25.038916 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000718 1.447249 24.707047 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000398 3.094707 21.420964 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197448 4.658472 21.441401 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000815 4.644802 24.689447 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000295 6.215298 21.451534 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197420 7.819006 21.471981 ( 0.0000, 0.0000, 0.0000) 68 O 3.193153 -0.064156 26.702149 ( 0.0000, 0.0000, 0.0000) 69 O 1.972892 1.480708 24.755357 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196946 6.248553 25.139965 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196986 3.131419 25.168832 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000415 7.707315 24.996686 ( 0.0000, 0.0000, 0.0000) 73 O 3.196498 3.043815 26.805445 ( 0.0000, 0.0000, 0.0000) 74 O 3.195541 6.325689 26.779986 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:04:24 -3.02 +inf -542.068099 3 1 iter: 2 14:05:25 -2.98 -2.90 -544.293252 3 1 iter: 3 14:06:27 -3.15 -1.94 -542.051916 3 1 iter: 4 14:07:27 -3.89 -3.04 -542.042995 3 1 iter: 5 14:08:28 -4.75 -3.30 -542.038868 3 1 iter: 6 14:09:28 -5.16 -3.75 -542.038384 2 1 iter: 7 14:10:30 -5.24 -3.81 -542.037667 3 1 iter: 8 14:11:30 -5.55 -3.90 -542.037968 2 1 iter: 9 14:12:31 -5.79 -3.81 -542.037596 2 1 iter: 10 14:13:32 -6.05 -3.83 -542.037573 2 1 iter: 11 14:14:32 -6.13 -4.03 -542.037492 3 1 iter: 12 14:15:33 -6.07 -4.07 -542.037424 3 1 iter: 13 14:16:34 -6.12 -4.18 -542.037361 2 1 iter: 14 14:17:35 -6.47 -4.10 -542.037402 2 1 iter: 15 14:18:36 -6.90 -4.45 -542.037390 2 1 iter: 16 14:19:36 -7.21 -4.26 -542.037416 2 1 iter: 17 14:20:36 -6.93 -4.41 -542.037527 2 1 iter: 18 14:21:37 -7.23 -4.38 -542.037457 2 1 iter: 19 14:22:38 -7.48 -4.72 -542.037461 2 1 Converged after 19 iterations. Dipole moment: (-59.561395, -50.495683, -0.742937) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.139826 Potential: -593.972471 External: +0.000000 XC: -399.884024 Entropy (-ST): -1.623622 Local: +25.491018 -------------------------- Free energy: -542.849272 Extrapolated: -542.037461 Dipole-layer corrected work functions: 5.686224, 7.940231 eV Fermi level: -6.81323 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90647 0.47838 0 338 -6.90484 0.47616 0 339 -6.77488 0.27020 0 340 -6.76807 0.25933 1 337 -6.89726 0.46568 1 338 -6.83857 0.37535 1 339 -6.81720 0.33995 1 340 -6.77751 0.27442 No gap Forces in eV/Ang: 0 O -0.00001 0.01160 -0.34391 1 O 0.00021 0.00481 0.47573 2 O -0.45723 -0.00452 -0.66095 3 O 0.45725 -0.00452 -0.66092 4 O 0.00000 0.01515 0.00376 5 O -0.00008 -0.03615 0.44181 6 O 0.00441 0.03414 -0.07675 7 O -0.00461 0.03428 -0.07734 8 O 0.00082 0.01569 0.01612 9 O 0.00034 0.01706 0.01866 10 O 0.00285 -0.00821 -0.01129 11 O -0.00412 -0.00797 -0.01228 12 O -0.00079 0.01570 0.03214 13 O 0.03363 -0.02622 0.03824 14 O -0.00003 0.00262 -0.30287 15 O 0.00011 -0.00126 0.50949 16 O -0.45669 -0.00102 -0.64621 17 O 0.45670 -0.00102 -0.64618 18 O -0.00049 -0.00285 -0.02627 19 O -0.00017 -0.02868 0.18795 20 O -0.05843 -0.00109 -0.04073 21 O 0.05829 -0.00104 -0.04123 22 O 0.00199 -0.02184 0.02142 23 O 0.00001 -0.01284 -0.00745 24 O 0.00276 0.00140 -0.02188 25 O -0.00343 0.00168 -0.02466 26 O -0.00200 0.03198 -0.03148 27 O -0.00244 0.00240 -0.01581 28 O -0.00544 -0.00040 -0.01577 29 O -0.00002 -0.02401 -0.35304 30 O 0.00010 0.00440 0.51985 31 O -0.45224 0.00522 -0.66267 32 O 0.45226 0.00523 -0.66264 33 O -0.00046 0.00002 -0.02876 34 O 0.00000 0.02053 0.51806 35 O 0.01142 -0.03791 -0.08715 36 O -0.01162 -0.03810 -0.08781 37 O -0.00050 0.01737 -0.01420 38 O 0.00048 0.00252 -0.01128 39 O -0.02558 0.01361 0.01424 40 O 0.02352 0.01307 0.01152 41 O -0.00036 0.01713 -0.02119 42 O 0.02666 -0.00437 0.05113 43 O -0.03266 -0.01252 0.04712 44 O 0.00003 0.00302 1.48023 45 O 0.00004 -0.01098 1.41209 46 O 0.00003 0.01206 1.40902 47 Ru 0.00001 0.00156 1.64214 48 Ru -0.00014 0.06862 -2.41999 49 Ru -0.00064 -0.02832 0.02218 50 Ru 0.00022 0.02729 -0.35618 51 Ru -0.00036 0.00964 -0.00098 52 Ru -0.00085 0.00106 -0.00957 53 Ru -0.00089 -0.01765 0.00320 54 Ru 0.00075 -0.00200 0.02083 55 Ru 0.00001 -0.00345 1.62664 56 Ru -0.00012 0.00674 -2.38205 57 Ru -0.00034 -0.10843 0.30125 58 Ru 0.00010 0.05637 -0.27182 59 Ru -0.00079 -0.00129 0.01072 60 Ru -0.00075 -0.00151 0.00623 61 Ru 0.00019 0.02457 0.00952 62 Ru -0.00000 0.00043 1.64531 63 Ru -0.00014 -0.07907 -2.41818 64 Ru -0.00029 0.10436 0.33222 65 Ru 0.00018 -0.07708 -0.29938 66 Ru -0.00084 -0.00161 -0.01166 67 Ru -0.00032 0.01176 0.00386 68 O -0.00217 0.01962 -0.00953 69 O -0.03367 -0.02556 0.03614 70 Ti 0.00136 0.02343 0.01416 71 Ti -0.00040 0.00333 -0.01523 72 Ti -0.00105 0.06587 0.03681 73 O -0.00263 -0.01907 0.01645 74 O 0.00523 -0.02670 0.04018 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197318 -0.006905 20.131674 ( 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 -0.000790 0.096533 23.344295 ( 0.0000, 0.0000, 0.0000) 9 O 3.197562 0.003505 22.762358 ( 0.0000, 0.0000, 0.0000) 10 O 1.247978 1.549729 21.397003 ( 0.0000, 0.0000, 0.0000) 11 O 5.146454 1.549621 21.396364 ( 0.0000, 0.0000, 0.0000) 12 O -0.000150 0.026587 25.947037 ( 0.0000, 0.0000, 0.0000) 13 O 4.420697 1.478668 24.758074 ( 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 3.197433 3.111750 20.166353 ( 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 -0.001094 3.072859 23.381080 ( 0.0000, 0.0000, 0.0000) 23 O 3.197546 3.095316 22.562541 ( 0.0000, 0.0000, 0.0000) 24 O 1.223490 4.653930 21.421343 ( 0.0000, 0.0000, 0.0000) 25 O 5.171250 4.653992 21.421052 ( 0.0000, 0.0000, 0.0000) 26 O -0.000463 3.044028 25.703158 ( 0.0000, 0.0000, 0.0000) 27 O 4.470698 4.668725 24.772936 ( 0.0000, 0.0000, 0.0000) 28 O 1.922855 4.668698 24.772217 ( 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 3.197428 6.213810 20.168649 ( 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 -0.001207 6.161475 23.401021 ( 0.0000, 0.0000, 0.0000) 38 O 3.197567 6.219994 22.552143 ( 0.0000, 0.0000, 0.0000) 39 O 1.237282 7.773003 21.433809 ( 0.0000, 0.0000, 0.0000) 40 O 5.157539 7.773114 21.433299 ( 0.0000, 0.0000, 0.0000) 41 O -0.000885 6.163642 25.947617 ( 0.0000, 0.0000, 0.0000) 42 O 4.459073 7.820168 24.698615 ( 0.0000, 0.0000, 0.0000) 43 O 1.934633 7.820250 24.697419 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000353 0.006062 21.430818 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197283 1.504259 21.463966 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196665 -0.015164 25.038489 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000758 1.449322 24.707314 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000424 3.094349 21.421272 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197424 4.658790 21.441585 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000823 4.646985 24.689105 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000320 6.215502 21.452981 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197397 7.819751 21.471727 ( 0.0000, 0.0000, 0.0000) 68 O 3.193167 -0.063605 26.701772 ( 0.0000, 0.0000, 0.0000) 69 O 1.973266 1.479168 24.756155 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196975 6.250488 25.140527 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196927 3.129748 25.167557 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000407 7.710652 25.001993 ( 0.0000, 0.0000, 0.0000) 73 O 3.196347 3.043560 26.804016 ( 0.0000, 0.0000, 0.0000) 74 O 3.195860 6.321787 26.779979 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:24:53 -3.26 +inf -542.047050 3 1 iter: 2 14:25:55 -3.59 -3.16 -542.514567 2 1 iter: 3 14:26:56 -3.82 -2.25 -542.043977 3 1 iter: 4 14:27:57 -4.66 -3.35 -542.040321 3 1 iter: 5 14:28:58 -5.10 -3.69 -542.039407 3 1 iter: 6 14:29:59 -5.32 -3.92 -542.039206 2 1 iter: 7 14:31:00 -5.65 -4.00 -542.039225 2 1 iter: 8 14:32:01 -5.80 -4.04 -542.039842 2 1 iter: 9 14:33:02 -6.03 -3.79 -542.039277 2 1 iter: 10 14:34:03 -6.18 -4.05 -542.039275 2 1 iter: 11 14:35:03 -6.17 -4.18 -542.039430 3 1 iter: 12 14:36:04 -6.57 -4.14 -542.039333 2 1 iter: 13 14:37:06 -6.89 -4.56 -542.039326 2 1 iter: 14 14:38:07 -7.16 -4.51 -542.039352 2 1 iter: 15 14:39:08 -7.47 -4.52 -542.039271 2 1 Converged after 15 iterations. Dipole moment: (-59.552034, -50.741427, -0.742531) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.217084 Potential: -594.025658 External: +0.000000 XC: -399.905968 Entropy (-ST): -1.622307 Local: +25.486424 -------------------------- Free energy: -542.850424 Extrapolated: -542.039271 Dipole-layer corrected work functions: 5.686727, 7.939503 eV Fermi level: -6.81312 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90593 0.47780 0 338 -6.90509 0.47666 0 339 -6.77403 0.26900 0 340 -6.76815 0.25962 1 337 -6.89703 0.46553 1 338 -6.83803 0.37465 1 339 -6.81670 0.33931 1 340 -6.77673 0.27335 No gap Forces in eV/Ang: 0 O -0.00002 0.01155 -0.34502 1 O 0.00020 0.00485 0.47456 2 O -0.45721 -0.00436 -0.66185 3 O 0.45723 -0.00436 -0.66182 4 O -0.00049 0.01767 0.01595 5 O 0.00007 -0.03975 0.45627 6 O 0.00476 0.03440 -0.07753 7 O -0.00497 0.03449 -0.07810 8 O 0.00158 0.01938 0.02428 9 O 0.00011 0.00820 0.01356 10 O 0.00603 -0.00682 -0.00785 11 O -0.00746 -0.00617 -0.00842 12 O -0.00008 0.00369 0.04488 13 O 0.04140 -0.01299 0.03173 14 O -0.00003 0.00210 -0.30389 15 O 0.00012 -0.00175 0.50927 16 O -0.45652 -0.00103 -0.64703 17 O 0.45655 -0.00104 -0.64700 18 O -0.00033 -0.00863 -0.00860 19 O -0.00021 -0.02699 0.19105 20 O -0.05663 -0.00094 -0.04379 21 O 0.05645 -0.00092 -0.04439 22 O 0.00099 -0.01145 0.02433 23 O 0.00022 -0.01487 -0.00109 24 O 0.00610 0.00119 -0.02229 25 O -0.00725 0.00075 -0.02532 26 O -0.00258 0.01492 -0.01894 27 O 0.02360 0.00940 0.00096 28 O -0.03069 0.00901 -0.00041 29 O -0.00003 -0.02408 -0.35418 30 O 0.00012 0.00461 0.51945 31 O -0.45219 0.00507 -0.66348 32 O 0.45222 0.00507 -0.66344 33 O -0.00032 0.00978 -0.01424 34 O 0.00002 0.01975 0.52442 35 O 0.01204 -0.03819 -0.08825 36 O -0.01227 -0.03830 -0.08890 37 O -0.00147 0.00988 0.00198 38 O 0.00033 0.00240 -0.00412 39 O -0.02144 0.01596 0.00998 40 O 0.01939 0.01518 0.00778 41 O -0.00105 0.01697 -0.02272 42 O 0.01850 0.01641 0.04612 43 O -0.02376 0.01037 0.04204 44 O 0.00003 0.00312 1.47988 45 O 0.00004 -0.01097 1.41188 46 O 0.00004 0.01202 1.40870 47 Ru 0.00001 0.00153 1.64135 48 Ru -0.00015 0.06873 -2.42324 49 Ru -0.00061 -0.02896 0.01564 50 Ru 0.00026 0.02425 -0.35215 51 Ru -0.00060 0.02121 -0.02512 52 Ru -0.00075 -0.01134 -0.01534 53 Ru -0.00202 -0.01623 -0.00159 54 Ru 0.00149 -0.00816 0.03034 55 Ru 0.00001 -0.00347 1.62566 56 Ru -0.00014 0.00707 -2.38573 57 Ru -0.00034 -0.10540 0.29315 58 Ru 0.00018 0.05864 -0.26998 59 Ru -0.00055 0.00139 0.01192 60 Ru -0.00058 -0.00105 -0.00686 61 Ru -0.00202 0.01590 0.00875 62 Ru -0.00000 0.00045 1.64432 63 Ru -0.00015 -0.07945 -2.42156 64 Ru -0.00037 0.10196 0.32487 65 Ru 0.00022 -0.07543 -0.29393 66 Ru -0.00084 -0.00636 -0.01771 67 Ru -0.00053 0.00987 0.00270 68 O -0.00314 0.00388 0.00642 69 O -0.04324 -0.01155 0.03168 70 Ti 0.00097 -0.02855 -0.01282 71 Ti 0.00014 0.03194 -0.02426 72 Ti -0.00125 0.05232 0.03109 73 O -0.00250 -0.01786 0.03835 74 O 0.00513 -0.00681 0.07777 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197273 -0.006502 20.131281 ( 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 -0.000768 0.100347 23.347513 ( 0.0000, 0.0000, 0.0000) 9 O 3.197598 0.005303 22.763248 ( 0.0000, 0.0000, 0.0000) 10 O 1.248477 1.550102 21.396941 ( 0.0000, 0.0000, 0.0000) 11 O 5.145819 1.549982 21.396122 ( 0.0000, 0.0000, 0.0000) 12 O -0.000185 0.030092 25.951535 ( 0.0000, 0.0000, 0.0000) 13 O 4.420291 1.476593 24.762500 ( 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 3.197383 3.114170 20.165227 ( 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 -0.001096 3.072553 23.383162 ( 0.0000, 0.0000, 0.0000) 23 O 3.197509 3.096884 22.562377 ( 0.0000, 0.0000, 0.0000) 24 O 1.222637 4.654510 21.425364 ( 0.0000, 0.0000, 0.0000) 25 O 5.172003 4.654594 21.425010 ( 0.0000, 0.0000, 0.0000) 26 O -0.000644 3.044846 25.703990 ( 0.0000, 0.0000, 0.0000) 27 O 4.469289 4.668813 24.775193 ( 0.0000, 0.0000, 0.0000) 28 O 1.923746 4.668559 24.775000 ( 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 3.197340 6.213877 20.167331 ( 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 -0.001228 6.164577 23.404646 ( 0.0000, 0.0000, 0.0000) 38 O 3.197585 6.222361 22.550292 ( 0.0000, 0.0000, 0.0000) 39 O 1.235683 7.773950 21.438375 ( 0.0000, 0.0000, 0.0000) 40 O 5.158950 7.774112 21.437535 ( 0.0000, 0.0000, 0.0000) 41 O -0.000986 6.165566 25.952509 ( 0.0000, 0.0000, 0.0000) 42 O 4.459862 7.817978 24.703681 ( 0.0000, 0.0000, 0.0000) 43 O 1.933527 7.817682 24.702486 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000401 0.007070 21.434226 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197211 1.506242 21.463917 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196603 -0.016704 25.042100 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000810 1.450366 24.709925 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000493 3.094424 21.422923 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197367 4.660223 21.443101 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000928 4.648427 24.690533 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000386 6.216163 21.456346 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197339 7.821969 21.472531 ( 0.0000, 0.0000, 0.0000) 68 O 3.192985 -0.064181 26.705597 ( 0.0000, 0.0000, 0.0000) 69 O 1.973631 1.477169 24.760116 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197016 6.253028 25.149370 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196809 3.128742 25.169836 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000432 7.712368 25.010164 ( 0.0000, 0.0000, 0.0000) 73 O 3.196113 3.044443 26.806248 ( 0.0000, 0.0000, 0.0000) 74 O 3.196522 6.320937 26.788544 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:41:23 -2.73 +inf -542.077749 4 1 iter: 2 14:42:24 -3.17 -2.81 -542.149980 4 1 iter: 3 14:43:28 -3.73 -2.59 -542.046244 4 1 iter: 4 14:44:32 -4.28 -3.27 -542.075310 3 1 iter: 5 14:45:33 -4.61 -2.85 -542.042226 3 1 iter: 6 14:46:34 -5.15 -3.54 -542.041842 3 1 iter: 7 14:47:35 -5.29 -3.77 -542.041606 2 1 iter: 8 14:48:36 -5.57 -3.81 -542.041531 2 1 iter: 9 14:49:37 -5.60 -3.91 -542.041364 2 1 iter: 10 14:50:38 -5.83 -4.01 -542.041767 3 1 iter: 11 14:51:39 -5.82 -3.81 -542.041460 2 1 iter: 12 14:52:40 -6.17 -3.82 -542.041536 3 1 iter: 13 14:53:41 -6.39 -4.20 -542.041378 2 1 iter: 14 14:54:41 -6.72 -4.19 -542.041415 2 1 iter: 15 14:55:42 -7.01 -4.35 -542.041426 2 1 iter: 16 14:56:43 -7.06 -4.44 -542.041495 2 1 iter: 17 14:57:44 -7.34 -4.44 -542.041433 2 1 iter: 18 14:58:44 -6.93 -4.47 -542.041552 2 1 iter: 19 14:59:45 -7.35 -4.35 -542.041461 2 1 iter: 20 15:00:46 -7.27 -4.77 -542.041496 2 1 iter: 21 15:01:46 -7.28 -4.66 -542.041490 2 1 iter: 22 15:02:47 -7.40 -4.70 -542.041486 2 1 Converged after 22 iterations. Dipole moment: (-59.520881, -51.185060, -0.742769) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.792812 Potential: -593.683489 External: +0.000000 XC: -399.828660 Entropy (-ST): -1.620115 Local: +25.487909 -------------------------- Free energy: -542.851544 Extrapolated: -542.041486 Dipole-layer corrected work functions: 5.685739, 7.939236 eV Fermi level: -6.81249 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90558 0.47818 0 338 -6.90543 0.47797 0 339 -6.77229 0.26723 0 340 -6.76755 0.25967 1 337 -6.89571 0.46455 1 338 -6.83804 0.37569 1 339 -6.81605 0.33927 1 340 -6.77571 0.27271 No gap Forces in eV/Ang: 0 O -0.00004 0.01150 -0.34252 1 O 0.00021 0.00497 0.47382 2 O -0.45693 -0.00432 -0.66128 3 O 0.45696 -0.00432 -0.66124 4 O -0.00051 0.01818 0.02910 5 O 0.00007 -0.04154 0.47721 6 O 0.00536 0.03509 -0.07709 7 O -0.00561 0.03521 -0.07781 8 O 0.00217 -0.00537 0.00195 9 O -0.00028 0.00058 0.02081 10 O 0.01019 0.00037 -0.00175 11 O -0.01193 0.00125 -0.00199 12 O 0.00032 -0.03342 0.05785 13 O 0.02966 -0.00643 0.01927 14 O -0.00003 0.00193 -0.30328 15 O 0.00014 -0.00341 0.50949 16 O -0.45609 -0.00109 -0.64633 17 O 0.45613 -0.00109 -0.64628 18 O -0.00022 -0.01662 0.02454 19 O -0.00031 -0.02343 0.20569 20 O -0.05541 0.00030 -0.04591 21 O 0.05515 0.00030 -0.04666 22 O 0.00090 -0.00405 0.00605 23 O 0.00017 -0.01925 0.01515 24 O 0.00957 0.00332 -0.01418 25 O -0.01092 0.00213 -0.01756 26 O -0.00294 0.01098 -0.00429 27 O 0.03903 0.02274 -0.00326 28 O -0.04642 0.02448 -0.01026 29 O -0.00004 -0.02366 -0.35237 30 O 0.00016 0.00531 0.51953 31 O -0.45183 0.00510 -0.66270 32 O 0.45187 0.00510 -0.66266 33 O 0.00010 0.01997 0.01633 34 O -0.00001 0.02017 0.54343 35 O 0.01233 -0.03727 -0.08919 36 O -0.01260 -0.03740 -0.09003 37 O -0.00175 -0.00493 -0.01058 38 O 0.00001 -0.00456 0.01437 39 O -0.01027 0.01889 -0.00565 40 O 0.01350 0.01786 -0.00288 41 O -0.00196 0.00670 -0.03059 42 O -0.00406 0.03970 0.04231 43 O 0.00344 0.03838 0.03809 44 O 0.00004 0.00328 1.48311 45 O 0.00005 -0.01164 1.41579 46 O 0.00004 0.01214 1.41227 47 Ru 0.00001 0.00167 1.64263 48 Ru -0.00018 0.06852 -2.41775 49 Ru -0.00054 -0.02884 0.01544 50 Ru 0.00030 0.02023 -0.34442 51 Ru -0.00113 0.02750 -0.03980 52 Ru -0.00070 -0.02451 -0.02241 53 Ru -0.00201 0.00368 0.01125 54 Ru 0.00159 0.00637 0.03506 55 Ru 0.00000 -0.00368 1.62697 56 Ru -0.00018 0.00782 -2.38096 57 Ru -0.00039 -0.09781 0.29243 58 Ru 0.00033 0.06131 -0.26280 59 Ru -0.00004 -0.00182 0.01513 60 Ru -0.00061 0.00120 -0.02909 61 Ru -0.00284 0.01256 0.00113 62 Ru -0.00000 0.00050 1.64528 63 Ru -0.00019 -0.07988 -2.41603 64 Ru -0.00053 0.09792 0.32552 65 Ru 0.00024 -0.07471 -0.28470 66 Ru -0.00081 -0.00415 -0.00445 67 Ru -0.00076 0.01651 0.00421 68 O -0.00597 0.01619 -0.00783 69 O -0.03419 0.00254 0.02130 70 Ti -0.00005 -0.06909 -0.03723 71 Ti -0.00016 0.04516 -0.03003 72 Ti -0.00100 0.04347 0.04003 73 O -0.00320 -0.02568 0.03475 74 O 0.00565 0.01997 0.03157 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197268 -0.006180 20.131488 ( 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 -0.000726 0.100567 23.348208 ( 0.0000, 0.0000, 0.0000) 9 O 3.197601 0.005507 22.763704 ( 0.0000, 0.0000, 0.0000) 10 O 1.248659 1.549922 21.396661 ( 0.0000, 0.0000, 0.0000) 11 O 5.145591 1.549819 21.395817 ( 0.0000, 0.0000, 0.0000) 12 O -0.000195 0.030354 25.953196 ( 0.0000, 0.0000, 0.0000) 13 O 4.421111 1.476353 24.763501 ( 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 3.197371 3.114032 20.165143 ( 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 -0.001065 3.072348 23.383288 ( 0.0000, 0.0000, 0.0000) 23 O 3.197506 3.096529 22.562406 ( 0.0000, 0.0000, 0.0000) 24 O 1.222716 4.654556 21.425336 ( 0.0000, 0.0000, 0.0000) 25 O 5.171890 4.654628 21.424901 ( 0.0000, 0.0000, 0.0000) 26 O -0.000728 3.045834 25.703113 ( 0.0000, 0.0000, 0.0000) 27 O 4.469769 4.669117 24.774772 ( 0.0000, 0.0000, 0.0000) 28 O 1.923057 4.668831 24.774547 ( 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 3.197326 6.214093 20.167073 ( 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 -0.001253 6.165044 23.404449 ( 0.0000, 0.0000, 0.0000) 38 O 3.197593 6.222546 22.550081 ( 0.0000, 0.0000, 0.0000) 39 O 1.235147 7.774333 21.438636 ( 0.0000, 0.0000, 0.0000) 40 O 5.159492 7.774482 21.437781 ( 0.0000, 0.0000, 0.0000) 41 O -0.001019 6.166089 25.951720 ( 0.0000, 0.0000, 0.0000) 42 O 4.460133 7.817988 24.705250 ( 0.0000, 0.0000, 0.0000) 43 O 1.933169 7.817553 24.703963 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000425 0.007534 21.433897 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197187 1.506023 21.463464 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196564 -0.016942 25.042043 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000783 1.450789 24.710564 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000505 3.094310 21.423194 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197346 4.660211 21.442904 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000979 4.649158 24.690091 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000413 6.216090 21.456315 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197319 7.822325 21.472561 ( 0.0000, 0.0000, 0.0000) 68 O 3.192884 -0.063665 26.705401 ( 0.0000, 0.0000, 0.0000) 69 O 1.972751 1.477075 24.761086 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197030 6.251884 25.149033 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196795 3.129301 25.169286 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000457 7.714133 25.012074 ( 0.0000, 0.0000, 0.0000) 73 O 3.196007 3.043891 26.806231 ( 0.0000, 0.0000, 0.0000) 74 O 3.196705 6.320603 26.788909 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:05:01 -3.96 +inf -542.111768 2 1 iter: 2 15:06:02 -2.69 -2.66 -548.073157 3 1 iter: 3 15:07:03 -2.90 -1.72 -542.078491 3 1 iter: 4 15:08:04 -3.72 -2.85 -542.050160 3 1 iter: 5 15:09:05 -4.32 -3.33 -542.044060 3 1 iter: 6 15:10:05 -4.73 -3.77 -542.043313 3 1 iter: 7 15:11:06 -5.18 -4.03 -542.042960 2 1 iter: 8 15:12:07 -5.53 -4.16 -542.042602 2 1 iter: 9 15:13:07 -5.96 -4.20 -542.042521 2 1 iter: 10 15:14:08 -6.30 -4.35 -542.042455 2 1 iter: 11 15:15:09 -6.57 -4.41 -542.042482 2 1 iter: 12 15:16:09 -6.69 -4.27 -542.042299 2 1 iter: 13 15:17:10 -7.02 -4.62 -542.042302 2 1 iter: 14 15:18:10 -7.43 -4.79 -542.042289 2 1 Converged after 14 iterations. Dipole moment: (-59.512350, -51.305215, -0.742731) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.775854 Potential: -593.669734 External: +0.000000 XC: -399.824546 Entropy (-ST): -1.620044 Local: +25.486159 -------------------------- Free energy: -542.852311 Extrapolated: -542.042289 Dipole-layer corrected work functions: 5.685787, 7.939169 eV Fermi level: -6.81248 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90575 0.47842 0 338 -6.90524 0.47772 0 339 -6.77213 0.26698 0 340 -6.76752 0.25963 1 337 -6.89567 0.46451 1 338 -6.83806 0.37574 1 339 -6.81596 0.33913 1 340 -6.77553 0.27245 No gap Forces in eV/Ang: 0 O -0.00004 0.01159 -0.34370 1 O 0.00020 0.00521 0.47268 2 O -0.45808 -0.00423 -0.66070 3 O 0.45811 -0.00423 -0.66066 4 O -0.00059 0.01099 0.02004 5 O 0.00005 -0.04073 0.47322 6 O 0.00511 0.03487 -0.07774 7 O -0.00538 0.03497 -0.07847 8 O 0.00189 -0.00134 0.00701 9 O -0.00053 -0.00081 0.02131 10 O 0.01116 0.00177 -0.00201 11 O -0.01289 0.00265 -0.00205 12 O 0.00075 -0.02344 0.06661 13 O 0.01248 -0.00238 0.02144 14 O -0.00004 0.00187 -0.30449 15 O 0.00013 -0.00304 0.50788 16 O -0.45723 -0.00111 -0.64568 17 O 0.45726 -0.00111 -0.64563 18 O -0.00044 -0.01600 0.02303 19 O -0.00027 -0.02318 0.20542 20 O -0.05564 0.00018 -0.04657 21 O 0.05536 0.00017 -0.04734 22 O -0.00010 -0.00467 0.00035 23 O 0.00026 -0.01875 0.01340 24 O 0.00829 0.00293 -0.01214 25 O -0.00984 0.00186 -0.01558 26 O -0.00405 0.00123 0.01065 27 O 0.02345 0.02148 -0.00077 28 O -0.03109 0.02260 -0.00670 29 O -0.00004 -0.02347 -0.35366 30 O 0.00016 0.00493 0.51789 31 O -0.45295 0.00502 -0.66211 32 O 0.45300 0.00502 -0.66207 33 O -0.00004 0.01911 0.01599 34 O 0.00001 0.02039 0.53983 35 O 0.01184 -0.03666 -0.08872 36 O -0.01213 -0.03676 -0.08959 37 O -0.00253 -0.00781 -0.01172 38 O 0.00004 -0.00210 0.00833 39 O -0.00324 0.02091 -0.00418 40 O 0.00584 0.02003 -0.00115 41 O -0.00253 -0.00193 -0.01530 42 O -0.01475 0.03160 0.04737 43 O 0.01347 0.03099 0.04344 44 O 0.00004 0.00338 1.48083 45 O 0.00005 -0.01162 1.41338 46 O 0.00005 0.01200 1.40971 47 Ru 0.00000 0.00166 1.64431 48 Ru -0.00018 0.06878 -2.41992 49 Ru -0.00053 -0.02928 0.01438 50 Ru 0.00037 0.02167 -0.34592 51 Ru -0.00073 0.02030 -0.02452 52 Ru -0.00051 -0.01522 -0.00963 53 Ru -0.00219 0.01263 0.00183 54 Ru 0.00037 0.00226 0.02486 55 Ru 0.00000 -0.00343 1.62864 56 Ru -0.00019 0.00791 -2.38362 57 Ru -0.00039 -0.09803 0.28989 58 Ru 0.00037 0.06084 -0.26371 59 Ru -0.00008 -0.00033 0.00897 60 Ru -0.00044 -0.00016 -0.03033 61 Ru -0.00307 0.01011 -0.00046 62 Ru -0.00001 0.00030 1.64683 63 Ru -0.00020 -0.08032 -2.41847 64 Ru -0.00054 0.09854 0.32338 65 Ru 0.00028 -0.07555 -0.28545 66 Ru -0.00025 -0.00008 -0.00202 67 Ru -0.00038 0.01019 0.00797 68 O -0.00704 0.01167 0.00737 69 O -0.01644 0.00608 0.02350 70 Ti -0.00083 -0.04454 -0.01062 71 Ti 0.00015 0.03206 -0.00692 72 Ti -0.00053 0.04010 0.03322 73 O -0.00404 -0.01663 0.00859 74 O 0.00565 0.01258 0.00683 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197136 -0.003030 20.133141 ( 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 -0.000364 0.107213 23.357666 ( 0.0000, 0.0000, 0.0000) 9 O 3.197639 0.009235 22.769146 ( 0.0000, 0.0000, 0.0000) 10 O 1.250967 1.549693 21.395240 ( 0.0000, 0.0000, 0.0000) 11 O 5.142734 1.549717 21.393983 ( 0.0000, 0.0000, 0.0000) 12 O -0.000248 0.035085 25.973088 ( 0.0000, 0.0000, 0.0000) 13 O 4.426047 1.472171 24.776998 ( 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 3.197202 3.115554 20.164228 ( 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 -0.000884 3.070811 23.387683 ( 0.0000, 0.0000, 0.0000) 23 O 3.197464 3.096023 22.563452 ( 0.0000, 0.0000, 0.0000) 24 O 1.222612 4.655825 21.429728 ( 0.0000, 0.0000, 0.0000) 25 O 5.171602 4.655807 21.428523 ( 0.0000, 0.0000, 0.0000) 26 O -0.001697 3.052999 25.701254 ( 0.0000, 0.0000, 0.0000) 27 O 4.472206 4.672438 24.776522 ( 0.0000, 0.0000, 0.0000) 28 O 1.918292 4.671680 24.776557 ( 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 3.197115 6.216954 20.164591 ( 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 -0.001550 6.170642 23.408010 ( 0.0000, 0.0000, 0.0000) 38 O 3.197701 6.226581 22.547071 ( 0.0000, 0.0000, 0.0000) 39 O 1.229588 7.779150 21.446752 ( 0.0000, 0.0000, 0.0000) 40 O 5.165000 7.779245 21.445518 ( 0.0000, 0.0000, 0.0000) 41 O -0.001512 6.171663 25.954431 ( 0.0000, 0.0000, 0.0000) 42 O 4.462273 7.816060 24.724597 ( 0.0000, 0.0000, 0.0000) 43 O 1.930016 7.814210 24.722570 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000665 0.012741 21.436170 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196919 1.507184 21.460526 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196134 -0.019480 25.046194 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000698 1.455058 24.719933 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000669 3.093877 21.427956 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197139 4.662237 21.442090 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001566 4.656178 24.691079 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000656 6.216596 21.460963 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197119 7.827987 21.474546 ( 0.0000, 0.0000, 0.0000) 68 O 3.191657 -0.061335 26.709196 ( 0.0000, 0.0000, 0.0000) 69 O 1.967203 1.474331 24.773846 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197125 6.247211 25.156997 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196561 3.133109 25.166182 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000662 7.728798 25.036790 ( 0.0000, 0.0000, 0.0000) 73 O 3.194860 3.040099 26.805962 ( 0.0000, 0.0000, 0.0000) 74 O 3.198981 6.315368 26.800225 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:20:25 -2.02 +inf -542.073067 3 1 iter: 2 15:21:26 -2.63 -2.79 -544.419195 3 1 iter: 3 15:22:27 -2.98 -1.93 -542.074995 3 1 iter: 4 15:23:27 -3.78 -2.82 -542.051863 3 1 iter: 5 15:24:28 -4.16 -3.06 -542.045367 3 1 iter: 6 15:25:29 -4.32 -3.33 -542.043325 3 1 iter: 7 15:26:30 -4.61 -3.38 -542.043575 3 1 iter: 8 15:27:31 -4.78 -3.45 -542.042422 3 1 iter: 9 15:28:32 -4.91 -3.56 -542.042024 2 1 iter: 10 15:29:33 -5.05 -3.72 -542.043274 2 1 iter: 11 15:30:34 -5.07 -3.51 -542.043916 3 1 iter: 12 15:31:35 -5.43 -3.36 -542.041920 3 1 iter: 13 15:32:34 -5.81 -3.81 -542.042159 3 1 iter: 14 15:33:36 -6.20 -3.82 -542.041966 2 1 iter: 15 15:34:36 -6.28 -3.93 -542.042031 2 1 iter: 16 15:35:37 -6.26 -4.06 -542.042140 2 1 iter: 17 15:36:37 -6.75 -4.24 -542.042028 2 1 iter: 18 15:37:38 -6.47 -4.08 -542.042200 2 1 iter: 19 15:38:39 -6.60 -4.22 -542.042134 2 1 iter: 20 15:39:39 -6.57 -4.34 -542.042134 2 1 iter: 21 15:40:40 -6.66 -4.47 -542.042162 2 1 iter: 22 15:41:41 -6.92 -4.55 -542.042180 2 1 iter: 23 15:42:41 -7.29 -4.51 -542.042072 2 1 iter: 24 15:43:42 -7.38 -4.43 -542.042161 2 1 iter: 25 15:44:43 -7.30 -4.67 -542.042134 2 1 iter: 26 15:45:44 -7.80 -4.92 -542.042140 2 1 Converged after 26 iterations. Dipole moment: (-59.390477, -52.665047, -0.742732) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +425.989148 Potential: -593.029512 External: +0.000000 XC: -399.679259 Entropy (-ST): -1.616960 Local: +25.485963 -------------------------- Free energy: -542.850620 Extrapolated: -542.042140 Dipole-layer corrected work functions: 5.685973, 7.939357 eV Fermi level: -6.81267 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90791 0.48108 0 338 -6.90544 0.47775 0 339 -6.77147 0.26563 0 340 -6.76703 0.25857 1 337 -6.89467 0.46283 1 338 -6.83862 0.37635 1 339 -6.81556 0.33816 1 340 -6.77523 0.27167 No gap Forces in eV/Ang: 0 O -0.00006 0.01161 -0.34467 1 O 0.00023 0.00657 0.47540 2 O -0.45679 -0.00445 -0.66230 3 O 0.45686 -0.00448 -0.66222 4 O 0.00001 -0.03667 -0.04312 5 O -0.00035 -0.03453 0.49599 6 O 0.00632 0.03486 -0.07703 7 O -0.00680 0.03493 -0.07812 8 O -0.00555 -0.04665 -0.07834 9 O -0.00192 -0.01359 0.01164 10 O 0.01331 0.02560 0.01005 11 O -0.00968 0.02470 0.01409 12 O 0.00130 0.00546 0.03561 13 O -0.10908 0.06004 -0.02153 14 O -0.00006 0.00116 -0.30424 15 O 0.00017 -0.00346 0.50848 16 O -0.45554 -0.00116 -0.64699 17 O 0.45561 -0.00116 -0.64693 18 O -0.00062 -0.01128 0.04706 19 O -0.00038 -0.01897 0.24206 20 O -0.05426 0.00146 -0.04641 21 O 0.05375 0.00142 -0.04764 22 O -0.00474 0.02676 -0.04281 23 O -0.00037 -0.00091 0.01030 24 O 0.00230 -0.00114 -0.01113 25 O -0.00131 -0.00117 -0.00871 26 O -0.00795 -0.02240 0.11968 27 O -0.07616 -0.00270 -0.00242 28 O 0.08366 -0.00268 -0.00462 29 O -0.00009 -0.02032 -0.35251 30 O 0.00024 0.00406 0.51870 31 O -0.45127 0.00530 -0.66336 32 O 0.45134 0.00532 -0.66329 33 O 0.00093 0.01756 0.08218 34 O 0.00004 0.02409 0.56664 35 O 0.01264 -0.03169 -0.08887 36 O -0.01304 -0.03174 -0.09018 37 O -0.00491 -0.03118 -0.02837 38 O -0.00142 -0.00239 0.00389 39 O 0.10345 -0.00130 -0.05996 40 O -0.10414 -0.00108 -0.05554 41 O -0.00323 -0.08432 0.07085 42 O -0.08321 0.02277 -0.03051 43 O 0.09043 0.03380 -0.01865 44 O 0.00005 0.00417 1.48329 45 O 0.00006 -0.01395 1.41699 46 O 0.00008 0.01268 1.41256 47 Ru -0.00002 0.00172 1.64219 48 Ru -0.00027 0.06827 -2.41882 49 Ru -0.00055 -0.02647 0.01029 50 Ru 0.00074 0.02926 -0.33388 51 Ru 0.00180 -0.01299 0.02843 52 Ru -0.00040 0.01648 0.05562 53 Ru -0.00322 0.03322 0.01467 54 Ru -0.00543 -0.00317 -0.01010 55 Ru -0.00002 -0.00360 1.62544 56 Ru -0.00032 0.00956 -2.38363 57 Ru -0.00041 -0.09625 0.27905 58 Ru 0.00063 0.05857 -0.25011 59 Ru 0.00010 0.00358 -0.02317 60 Ru -0.00039 -0.00323 -0.03054 61 Ru -0.00510 0.01515 -0.03162 62 Ru -0.00002 0.00066 1.64268 63 Ru -0.00029 -0.08194 -2.41882 64 Ru -0.00081 0.10141 0.31331 65 Ru 0.00057 -0.08454 -0.27054 66 Ru 0.00240 0.03549 0.02665 67 Ru 0.00081 0.00531 0.03797 68 O -0.01306 0.00533 0.08032 69 O 0.12064 0.05351 -0.01125 70 Ti -0.00395 0.07157 0.11089 71 Ti -0.00181 -0.06814 0.13451 72 Ti 0.00263 -0.00074 -0.00981 73 O -0.00540 0.04340 -0.13295 74 O -0.00671 0.00973 -0.09212 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O O ORu 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 3.197189 -0.004450 20.132616 ( 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 -0.000562 0.103494 23.351404 ( 0.0000, 0.0000, 0.0000) 9 O 3.197594 0.007268 22.766643 ( 0.0000, 0.0000, 0.0000) 10 O 1.249947 1.550243 21.396193 ( 0.0000, 0.0000, 0.0000) 11 O 5.144050 1.550203 21.395196 ( 0.0000, 0.0000, 0.0000) 12 O -0.000193 0.030835 25.962508 ( 0.0000, 0.0000, 0.0000) 13 O 4.423013 1.474750 24.769901 ( 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 3.197288 3.114288 20.165376 ( 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 -0.000999 3.071641 23.385820 ( 0.0000, 0.0000, 0.0000) 23 O 3.197495 3.096063 22.563507 ( 0.0000, 0.0000, 0.0000) 24 O 1.222961 4.655315 21.426335 ( 0.0000, 0.0000, 0.0000) 25 O 5.171458 4.655336 21.425509 ( 0.0000, 0.0000, 0.0000) 26 O -0.001239 3.047911 25.703831 ( 0.0000, 0.0000, 0.0000) 27 O 4.470825 4.671132 24.776972 ( 0.0000, 0.0000, 0.0000) 28 O 1.920910 4.670675 24.776680 ( 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 3.197250 6.216030 20.166776 ( 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 -0.001451 6.166768 23.406082 ( 0.0000, 0.0000, 0.0000) 38 O 3.197626 6.224155 22.549554 ( 0.0000, 0.0000, 0.0000) 39 O 1.233155 7.776962 21.441672 ( 0.0000, 0.0000, 0.0000) 40 O 5.161509 7.777058 21.440740 ( 0.0000, 0.0000, 0.0000) 41 O -0.001294 6.168064 25.953266 ( 0.0000, 0.0000, 0.0000) 42 O 4.460432 7.818522 24.714274 ( 0.0000, 0.0000, 0.0000) 43 O 1.932436 7.817499 24.712629 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000532 0.010405 21.434049 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197055 1.506439 21.462602 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196310 -0.017574 25.045075 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000758 1.451732 24.715428 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000580 3.094322 21.425654 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197244 4.661192 21.442205 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001303 4.651687 24.691293 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000513 6.216558 21.458264 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197231 7.825101 21.474263 ( 0.0000, 0.0000, 0.0000) 68 O 3.192136 -0.062705 26.708299 ( 0.0000, 0.0000, 0.0000) 69 O 1.970580 1.476193 24.767286 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197048 6.249750 25.154445 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196686 3.131571 25.169361 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000554 7.719956 25.022059 ( 0.0000, 0.0000, 0.0000) 73 O 3.195460 3.042371 26.806941 ( 0.0000, 0.0000, 0.0000) 74 O 3.197670 6.320179 26.795420 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:47:59 -2.49 +inf -542.060489 3 1 iter: 2 15:49:00 -3.01 -2.98 -543.433600 3 1 iter: 3 15:50:00 -3.35 -2.04 -542.048606 3 1 iter: 4 15:51:01 -4.16 -3.31 -542.049360 3 1 iter: 5 15:52:02 -4.43 -3.22 -542.046288 3 1 iter: 6 15:53:03 -4.68 -3.36 -542.044821 3 1 iter: 7 15:54:04 -4.91 -3.53 -542.045017 3 1 iter: 8 15:55:05 -5.29 -3.61 -542.046006 3 1 iter: 9 15:56:06 -5.35 -3.52 -542.044590 2 1 iter: 10 15:57:06 -5.44 -3.78 -542.044791 2 1 iter: 11 15:58:07 -5.53 -3.98 -542.045143 2 1 iter: 12 15:59:07 -5.81 -3.75 -542.044670 2 1 iter: 13 16:00:05 -6.14 -4.11 -542.044628 3 1 iter: 14 16:00:59 -6.50 -4.22 -542.044624 2 1 iter: 15 16:01:55 -6.67 -4.19 -542.044547 2 1 iter: 16 16:02:55 -6.76 -4.31 -542.044465 2 1 iter: 17 16:03:56 -7.11 -4.38 -542.044557 2 1 iter: 18 16:04:57 -7.17 -4.35 -542.044495 2 1 iter: 19 16:05:58 -7.13 -4.53 -542.044475 2 1 iter: 20 16:06:59 -7.08 -4.41 -542.044482 2 1 iter: 21 16:08:00 -7.06 -4.61 -542.044499 2 1 iter: 22 16:09:01 -7.08 -4.79 -542.044470 2 1 iter: 23 16:10:01 -7.48 -4.51 -542.044513 2 1 Converged after 23 iterations. Dipole moment: (-59.444731, -51.898901, -0.742572) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.144206 Potential: -593.147875 External: +0.000000 XC: -399.717636 Entropy (-ST): -1.619213 Local: +25.486398 -------------------------- Free energy: -542.854120 Extrapolated: -542.044513 Dipole-layer corrected work functions: 5.685911, 7.938809 eV Fermi level: -6.81236 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90652 0.47962 0 338 -6.90526 0.47792 0 339 -6.77186 0.26674 0 340 -6.76693 0.25890 1 337 -6.89514 0.46393 1 338 -6.83838 0.37646 1 339 -6.81571 0.33892 1 340 -6.77544 0.27249 No gap Forces in eV/Ang: 0 O -0.00005 0.01199 -0.34432 1 O 0.00022 0.00591 0.47619 2 O -0.45712 -0.00448 -0.66136 3 O 0.45717 -0.00449 -0.66131 4 O -0.00013 -0.01433 -0.01205 5 O -0.00016 -0.03505 0.47730 6 O 0.00610 0.03508 -0.07710 7 O -0.00649 0.03519 -0.07801 8 O -0.00050 -0.01666 0.00115 9 O -0.00133 -0.00387 0.02052 10 O 0.00855 0.01054 0.00245 11 O -0.00834 0.01052 0.00390 12 O 0.00104 -0.00953 0.04223 13 O -0.03087 0.01473 0.01147 14 O -0.00005 0.00190 -0.30423 15 O 0.00015 -0.00294 0.50959 16 O -0.45616 -0.00110 -0.64618 17 O 0.45621 -0.00110 -0.64613 18 O -0.00090 -0.00916 0.01948 19 O -0.00028 -0.02094 0.22075 20 O -0.05585 0.00090 -0.04429 21 O 0.05546 0.00089 -0.04521 22 O -0.00282 0.00205 -0.01929 23 O 0.00002 -0.00589 0.00314 24 O -0.00151 0.00201 -0.00267 25 O 0.00031 0.00180 -0.00498 26 O -0.00637 -0.00977 0.04266 27 O -0.02386 0.01410 -0.00208 28 O 0.01770 0.01319 -0.00595 29 O -0.00007 -0.02185 -0.35302 30 O 0.00018 0.00427 0.51975 31 O -0.45185 0.00527 -0.66264 32 O 0.45191 0.00528 -0.66258 33 O -0.00031 0.01197 0.02242 34 O 0.00010 0.02434 0.54867 35 O 0.01192 -0.03456 -0.08692 36 O -0.01227 -0.03466 -0.08801 37 O -0.00390 -0.02240 -0.01985 38 O -0.00029 -0.00070 -0.00294 39 O 0.02200 0.01528 -0.01684 40 O -0.02095 0.01574 -0.01235 41 O -0.00314 -0.01857 0.01135 42 O -0.03178 0.00628 0.03359 43 O 0.03141 0.00796 0.03663 44 O 0.00004 0.00367 1.48240 45 O 0.00006 -0.01280 1.41536 46 O 0.00006 0.01246 1.41130 47 Ru -0.00000 0.00165 1.64367 48 Ru -0.00023 0.06835 -2.41817 49 Ru -0.00061 -0.02863 0.01699 50 Ru 0.00058 0.02652 -0.34089 51 Ru 0.00057 -0.00552 0.00260 52 Ru -0.00005 0.00016 0.02104 53 Ru -0.00075 0.02730 0.01333 54 Ru -0.00183 0.00694 -0.00382 55 Ru -0.00000 -0.00358 1.62758 56 Ru -0.00024 0.00860 -2.38173 57 Ru -0.00044 -0.09894 0.29008 58 Ru 0.00048 0.05890 -0.25579 59 Ru -0.00011 0.00354 -0.00993 60 Ru -0.00007 -0.00294 -0.01493 61 Ru -0.00236 0.00353 -0.01231 62 Ru -0.00001 0.00061 1.64537 63 Ru -0.00023 -0.08088 -2.41746 64 Ru -0.00064 0.10259 0.32714 65 Ru 0.00043 -0.08106 -0.27878 66 Ru 0.00076 0.01596 0.00550 67 Ru 0.00044 0.00296 0.01754 68 O -0.01126 0.01774 0.03318 69 O 0.02910 0.01913 0.01084 70 Ti -0.00214 0.02100 0.01820 71 Ti -0.00048 -0.01319 0.02735 72 Ti 0.00102 0.01762 0.04238 73 O -0.00601 0.00849 -0.03353 74 O -0.00009 0.00566 -0.02338 Writing to Ti-ABD-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.948 4.947 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 550.758 550.758 0.8% | Hamiltonian: 23.655 0.007 0.0% | Atomic: 3.028 0.038 0.0% | XC Correction: 2.990 2.990 0.0% | Calculate atomic Hamiltonians: 0.401 0.401 0.0% | Communicate: 10.088 10.088 0.0% | Hartree integrate/restrict: 0.196 0.196 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.903 2.316 0.0% | Communicate bwd 0: 0.629 0.629 0.0% | Communicate bwd 1: 0.702 0.702 0.0% | Communicate fwd 0: 0.598 0.598 0.0% | Communicate fwd 1: 0.759 0.759 0.0% | fft: 0.419 0.419 0.0% | fft2: 0.480 0.480 0.0% | XC 3D grid: 4.009 4.009 0.0% | vbar: 0.022 0.022 0.0% | LCAO initialization: 50.062 4.695 0.0% | LCAO eigensolver: 23.562 0.024 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.150 8.150 0.0% | Orbital Layouts: 15.324 15.324 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.064 0.064 0.0% | LCAO to grid: 18.368 18.368 0.0% | Set positions (LCAO WFS): 3.436 2.755 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: 0.376 0.376 0.0% | mktci: 0.299 0.299 0.0% | Redistribute: 0.056 0.056 0.0% | SCF-cycle: 63818.716 2.611 0.0% | Davidson: 62808.050 10106.558 15.2% |-----| Apply hamiltonian: 1362.551 1362.551 2.0% || Subspace diag: 9874.229 0.653 0.0% | calc_h_matrix: 3543.280 2439.471 3.7% || Apply hamiltonian: 1103.809 1103.809 1.7% || diagonalize: 487.341 487.341 0.7% | rotate_psi: 5842.954 5842.954 8.8% |---| calc. matrices: 24933.310 17690.910 26.6% |----------| Apply hamiltonian: 7242.400 7242.400 10.9% |---| diagonalize: 5029.262 5029.262 7.6% |--| rotate_psi: 11502.140 11502.140 17.3% |------| Density: 132.332 0.036 0.0% | Atomic density matrices: 15.791 15.791 0.0% | Mix: 5.231 5.231 0.0% | Multipole moments: 1.297 1.297 0.0% | Pseudo density: 109.976 109.946 0.2% | Symmetrize density: 0.030 0.030 0.0% | Hamiltonian: 614.559 0.183 0.0% | Atomic: 78.249 1.035 0.0% | XC Correction: 77.215 77.215 0.1% | Calculate atomic Hamiltonians: 10.572 10.572 0.0% | Communicate: 260.435 260.435 0.4% | Hartree integrate/restrict: 5.170 5.170 0.0% | Poisson: 154.597 60.992 0.1% | Communicate bwd 0: 16.730 16.730 0.0% | Communicate bwd 1: 18.566 18.566 0.0% | Communicate fwd 0: 15.295 15.295 0.0% | Communicate fwd 1: 19.821 19.821 0.0% | fft: 10.966 10.966 0.0% | fft2: 12.225 12.225 0.0% | XC 3D grid: 104.809 104.809 0.2% | vbar: 0.545 0.545 0.0% | Orthonormalize: 261.164 0.039 0.0% | calc_s_matrix: 44.092 44.092 0.1% | inverse-cholesky: 107.869 107.869 0.2% | projections: 0.007 0.007 0.0% | rotate_psi_s: 109.156 109.156 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2107.540 2107.540 3.2% || ------------------------------------------------------------------- Total: 66555.735 100.0% Memory usage: 505.55 MiB Date: Tue Jan 11 16:10:16 2022