___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node427.cluster Date: Mon Aug 28 01:54:53 2023 Arch: x86_64 Pid: 17900 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 H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Reference energy: -2764248.265035 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: 81.84 MiB Calculator: 229.97 MiB Density: 6.18 MiB Arrays: 1.56 MiB Localized functions: 4.03 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: 222.50 MiB Arrays psit_nG: 145.90 MiB Eigensolver: 75.51 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 77 Number of atomic orbitals: 1377 Number of bands in calculation: 415 Bands to converge: occupied states only Number of valence electrons: 685 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 415 bands from LCAO basis set H O O ORu O O Ti OTi O Ti O O O ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202648 0.002357 20.141152 ( 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 0.032880 -0.013138 23.393317 ( 0.0000, 0.0000, 0.0000) 9 O 3.188247 -0.012521 22.816661 ( 0.0000, 0.0000, 0.0000) 10 O 1.239994 1.544318 21.423966 ( 0.0000, 0.0000, 0.0000) 11 O 5.168937 1.541834 21.442284 ( 0.0000, 0.0000, 0.0000) 12 O 0.003315 -0.054677 25.733746 ( 0.0000, 0.0000, 0.0000) 13 O 4.451279 1.518434 24.784151 ( 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 3.205526 3.105200 20.175362 ( 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 0.026434 3.059301 23.446666 ( 0.0000, 0.0000, 0.0000) 23 O 3.197869 3.087800 22.555310 ( 0.0000, 0.0000, 0.0000) 24 O 1.229548 4.660660 21.441182 ( 0.0000, 0.0000, 0.0000) 25 O 5.175130 4.658278 21.444970 ( 0.0000, 0.0000, 0.0000) 26 O 0.017653 2.908008 26.091082 ( 0.0000, 0.0000, 0.0000) 27 O 4.514701 4.609249 24.953708 ( 0.0000, 0.0000, 0.0000) 28 O 1.912626 4.679950 25.049606 ( 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 3.203528 6.209183 20.173178 ( 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 0.017600 6.374973 23.343234 ( 0.0000, 0.0000, 0.0000) 38 O 3.200657 6.225013 22.558597 ( 0.0000, 0.0000, 0.0000) 39 O 1.256930 7.791497 21.391452 ( 0.0000, 0.0000, 0.0000) 40 O 5.148025 7.793293 21.406622 ( 0.0000, 0.0000, 0.0000) 41 O -0.152231 6.265740 26.020149 ( 0.0000, 0.0000, 0.0000) 42 O 4.443071 7.773770 24.759020 ( 0.0000, 0.0000, 0.0000) 43 O 1.978335 7.728218 24.842550 ( 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 0.006490 -0.007376 21.406934 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202091 1.491560 21.490935 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210523 -0.028805 25.038735 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008805 1.495733 24.702767 ( 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 0.006713 3.103626 21.452281 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202197 4.659421 21.458606 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003967 6.232089 21.455346 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201719 7.818002 21.480903 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029518 7.741812 24.668600 ( 0.0000, 0.0000, 0.0000) 68 O 3.226613 0.006407 26.713324 ( 0.0000, 0.0000, 0.0000) 69 O 1.966021 1.512945 24.792473 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.287599 6.146198 25.371312 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.199219 3.121147 25.359835 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.024445 4.354959 25.074350 ( 0.0000, 0.0000, 0.0000) 73 O 3.229155 2.933278 26.987169 ( 0.0000, 0.0000, 0.0000) 74 O 3.431285 6.346889 27.000733 ( 0.0000, 0.0000, 0.0000) 75 O 0.224254 6.440123 27.397754 ( 0.0000, 0.0000, 0.0000) 76 H -0.671153 6.433570 27.810729 ( 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 01:56:58 +0.49 +inf -776.277842 3 1 iter: 2 01:58:03 +2.47 -0.96 -3857.302241 35 1 iter: 3 01:59:04 +1.06 -0.45 -413.969910 3 1 iter: 4 02:00:05 +1.31 -0.86 -392.671945 35 1 iter: 5 02:01:06 +1.05 -0.96 -527.715598 35 1 iter: 6 02:02:08 +1.21 -0.95 -440.276720 3 1 iter: 7 02:03:09 +1.56 -1.06 -387.907606 37 1 iter: 8 02:04:11 +1.49 -1.21 -482.294448 34 1 iter: 9 02:05:12 +1.36 -1.24 -518.895907 36 1 iter: 10 02:06:14 +1.09 -1.29 -527.384553 33 1 iter: 11 02:07:15 +0.99 -1.47 -551.349907 4 1 iter: 12 02:08:16 +0.81 -1.42 -561.201399 4 1 iter: 13 02:09:17 +0.64 -1.41 -571.450706 4 1 iter: 14 02:10:19 +0.45 -1.39 -579.181318 3 1 iter: 15 02:11:20 +0.32 -1.36 -587.631842 3 1 iter: 16 02:12:21 -0.05 -1.36 -583.821442 4 1 iter: 17 02:13:22 -0.11 -1.34 -604.796917 37 1 iter: 18 02:14:23 -0.42 -1.28 -590.553862 37 1 iter: 19 02:15:25 -0.96 -1.33 -580.465510 34 1 iter: 20 02:16:26 -0.74 -1.30 -561.539781 4 1 iter: 21 02:17:27 -0.62 -1.42 -567.542561 36 1 iter: 22 02:18:29 -1.04 -1.37 -560.145046 35 1 iter: 23 02:19:30 -1.26 -1.44 -554.189027 36 1 iter: 24 02:20:31 -1.60 -1.53 -553.620195 4 1 iter: 25 02:21:32 -1.62 -1.54 -553.400307 4 1 iter: 26 02:22:33 -1.91 -1.58 -561.116342 2 1 iter: 27 02:23:34 -1.88 -1.47 -552.092460 4 1 iter: 28 02:24:35 -1.58 -1.69 -556.255204 4 1 iter: 29 02:25:37 -2.35 -1.67 -553.314544 3 1 iter: 30 02:26:38 -2.23 -1.80 -554.010074 36 1 iter: 31 02:27:40 -2.18 -1.81 -552.076204 5 1 iter: 32 02:28:41 -2.30 -2.12 -551.572809 3 1 iter: 33 02:29:42 -2.76 -2.35 -552.411885 3 1 iter: 34 02:30:43 -2.70 -2.07 -551.523437 3 1 iter: 35 02:31:44 -2.91 -2.38 -551.572664 2 1 iter: 36 02:32:45 -3.22 -2.34 -551.386813 3 1 iter: 37 02:33:47 -3.48 -2.62 -551.372703 3 1 iter: 38 02:34:48 -3.83 -2.71 -551.367919 3 1 iter: 39 02:35:50 -3.88 -2.75 -551.369433 3 1 iter: 40 02:36:51 -3.86 -2.84 -551.372059 3 1 iter: 41 02:37:52 -3.87 -2.92 -551.498300 2 1 iter: 42 02:38:53 -3.78 -2.46 -551.364781 3 1 iter: 43 02:39:55 -4.03 -3.13 -551.377869 3 1 iter: 44 02:40:56 -4.45 -2.98 -551.364577 3 1 iter: 45 02:41:57 -4.87 -3.23 -551.367972 3 1 iter: 46 02:42:58 -4.99 -3.21 -551.365829 3 1 iter: 47 02:44:00 -4.69 -3.27 -551.358685 3 1 iter: 48 02:45:01 -5.37 -3.46 -551.359527 2 1 iter: 49 02:46:02 -5.32 -3.59 -551.359057 3 1 iter: 50 02:47:03 -5.34 -3.69 -551.357839 3 1 iter: 51 02:48:05 -5.66 -3.39 -551.358227 3 1 iter: 52 02:49:06 -6.04 -3.82 -551.357602 3 1 iter: 53 02:50:07 -6.06 -3.87 -551.357935 3 1 iter: 54 02:51:08 -5.93 -4.06 -551.358344 2 1 iter: 55 02:52:10 -6.50 -4.18 -551.358547 2 1 iter: 56 02:53:11 -6.77 -4.15 -551.357886 2 1 iter: 57 02:54:12 -6.67 -4.05 -551.358704 2 1 iter: 58 02:55:13 -6.88 -4.17 -551.358519 2 1 iter: 59 02:56:14 -6.91 -4.34 -551.358285 2 1 iter: 60 02:57:15 -7.34 -4.51 -551.358320 2 1 iter: 61 02:58:16 -7.45 -4.59 -551.358297 2 1 Converged after 61 iterations. Dipole moment: (-66.169191, -40.349941, -0.550202) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +437.706629 Potential: -605.749083 External: +0.000000 XC: -408.628124 Entropy (-ST): -1.536566 Local: +26.080563 -------------------------- Free energy: -552.126580 Extrapolated: -551.358297 Dipole-layer corrected work functions: 5.683900, 7.353166 eV Fermi level: -6.51853 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.63415 0.50709 0 341 -6.61378 0.48107 0 342 -6.48737 0.28181 0 343 -6.46563 0.24717 1 340 -6.62513 0.49588 1 341 -6.59219 0.45084 1 342 -6.52926 0.35120 1 343 -6.48852 0.28368 No gap Forces in eV/Ang: 0 O 0.00031 0.01039 -0.30335 1 O -0.00231 -0.00372 0.49977 2 O -0.45884 -0.00682 -0.65891 3 O 0.45850 -0.00646 -0.65982 4 O -0.00180 0.00631 -0.02356 5 O -0.00786 0.07464 0.21692 6 O -0.00021 0.02890 -0.08154 7 O 0.00501 0.03068 -0.07101 8 O -0.02125 0.01951 -0.01787 9 O 0.00484 0.00613 0.03553 10 O -0.01909 -0.02420 0.00246 11 O 0.00213 -0.02161 -0.01876 12 O 0.02286 0.00451 0.02907 13 O -0.02159 -0.00162 -0.01503 14 O 0.00149 -0.00828 -0.35863 15 O -0.00436 -0.00134 0.54586 16 O -0.44817 -0.00040 -0.64738 17 O 0.44809 -0.00042 -0.64703 18 O 0.00252 0.00807 0.00686 19 O -0.00109 -0.07132 0.60873 20 O -0.04947 -0.00468 -0.04195 21 O 0.05571 -0.00671 -0.02841 22 O 0.01848 0.00177 0.01257 23 O -0.00428 -0.00477 -0.01491 24 O 0.01615 -0.01545 0.00269 25 O -0.01634 0.00174 0.02155 26 O -0.00732 0.04748 0.02005 27 O -0.05542 0.00322 -0.09663 28 O -0.01591 0.00537 -0.00227 29 O 0.00314 0.01067 -0.33712 30 O -0.00234 0.00802 0.54502 31 O -0.45739 0.00657 -0.65898 32 O 0.45854 0.00605 -0.66001 33 O 0.00443 -0.00440 -0.00413 34 O -0.00023 0.08921 0.49785 35 O -0.00045 -0.03240 -0.07284 36 O 0.00490 -0.03282 -0.06427 37 O 0.00533 -0.00804 -0.00221 38 O -0.00403 0.01599 -0.03563 39 O -0.02235 0.00915 0.02987 40 O 0.02385 0.00024 -0.00485 41 O 0.09488 -0.01274 0.06737 42 O -0.00204 -0.01556 -0.03709 43 O 0.00388 -0.03381 -0.00313 44 O 0.00034 0.00065 1.48384 45 O -0.00078 -0.01533 1.41287 46 O -0.00054 0.01588 1.41525 47 Ru -0.00103 -0.00414 1.63609 48 Ru 0.00227 0.08707 -2.42024 49 Ru 0.00697 0.01359 0.07356 50 Ru -0.00086 0.12325 -0.28054 51 Ru 0.00036 0.01014 0.00899 52 Ru -0.01933 0.01084 -0.00616 53 Ru 0.02405 0.00290 -0.00918 54 Ru 0.00959 -0.03995 -0.00123 55 Ru -0.00054 -0.00506 1.65414 56 Ru 0.00348 -0.00421 -2.38518 57 Ru 0.01529 -0.11351 0.38113 58 Ru -0.00919 -0.00364 -0.24767 59 Ru 0.00091 -0.00321 0.00224 60 Ru -0.00765 -0.02031 0.00898 61 Ru 0.00046 0.00508 1.64144 62 Ru -0.00034 -0.08407 -2.42158 63 Ru 0.00730 0.08841 0.35076 64 Ru -0.00513 -0.16592 -0.34142 65 Ru -0.00990 -0.00660 0.00243 66 Ru -0.00040 -0.03493 -0.01146 67 Ru -0.00831 -0.00445 0.00846 68 O 0.00780 -0.03402 -0.00053 69 O -0.00205 -0.02464 0.00285 70 Ti -0.01394 -0.04443 -0.08954 71 Ti -0.03634 0.02980 -0.06717 72 Ti 0.01508 -0.02093 -0.07651 73 O 0.04774 -0.00567 0.00444 74 O -0.01089 -0.01933 -0.01439 75 O -0.02917 -0.00335 -0.08581 76 H -0.10589 0.01263 0.03691 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti OTi O Ti O O O ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202622 0.002447 20.140816 ( 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 0.032577 -0.012859 23.393062 ( 0.0000, 0.0000, 0.0000) 9 O 3.188317 -0.012433 22.817169 ( 0.0000, 0.0000, 0.0000) 10 O 1.239721 1.543972 21.424001 ( 0.0000, 0.0000, 0.0000) 11 O 5.168967 1.541525 21.442016 ( 0.0000, 0.0000, 0.0000) 12 O 0.003642 -0.054612 25.734161 ( 0.0000, 0.0000, 0.0000) 13 O 4.450971 1.518411 24.783936 ( 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 3.205562 3.105315 20.175460 ( 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 0.026698 3.059326 23.446845 ( 0.0000, 0.0000, 0.0000) 23 O 3.197808 3.087732 22.555097 ( 0.0000, 0.0000, 0.0000) 24 O 1.229778 4.660439 21.441221 ( 0.0000, 0.0000, 0.0000) 25 O 5.174897 4.658303 21.445278 ( 0.0000, 0.0000, 0.0000) 26 O 0.017549 2.908686 26.091369 ( 0.0000, 0.0000, 0.0000) 27 O 4.513910 4.609295 24.952327 ( 0.0000, 0.0000, 0.0000) 28 O 1.912399 4.680027 25.049574 ( 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 3.203591 6.209120 20.173119 ( 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 0.017677 6.374859 23.343203 ( 0.0000, 0.0000, 0.0000) 38 O 3.200599 6.225241 22.558088 ( 0.0000, 0.0000, 0.0000) 39 O 1.256611 7.791627 21.391879 ( 0.0000, 0.0000, 0.0000) 40 O 5.148366 7.793297 21.406553 ( 0.0000, 0.0000, 0.0000) 41 O -0.150875 6.265558 26.021112 ( 0.0000, 0.0000, 0.0000) 42 O 4.443042 7.773548 24.758490 ( 0.0000, 0.0000, 0.0000) 43 O 1.978391 7.727735 24.842505 ( 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 0.006495 -0.007232 21.407062 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201815 1.491715 21.490847 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210866 -0.028764 25.038604 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008942 1.495162 24.702749 ( 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 0.006726 3.103580 21.452313 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202088 4.659131 21.458734 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003825 6.231994 21.455381 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201713 7.817503 21.480740 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029399 7.741749 24.668721 ( 0.0000, 0.0000, 0.0000) 68 O 3.226724 0.005921 26.713317 ( 0.0000, 0.0000, 0.0000) 69 O 1.965992 1.512593 24.792514 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.287400 6.145563 25.370033 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198700 3.121573 25.358875 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.024661 4.354660 25.073257 ( 0.0000, 0.0000, 0.0000) 73 O 3.229837 2.933197 26.987232 ( 0.0000, 0.0000, 0.0000) 74 O 3.431129 6.346613 27.000528 ( 0.0000, 0.0000, 0.0000) 75 O 0.223837 6.440076 27.396528 ( 0.0000, 0.0000, 0.0000) 76 H -0.672666 6.433751 27.811257 ( 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 03:00:32 -4.18 +inf -551.360784 3 1 iter: 2 03:01:34 -4.72 -3.64 -551.369441 3 1 iter: 3 03:02:35 -4.82 -2.98 -551.365722 3 1 iter: 4 03:03:36 -5.44 -3.37 -551.359784 3 1 iter: 5 03:04:38 -5.97 -4.07 -551.359787 3 1 iter: 6 03:05:40 -5.90 -4.17 -551.359782 2 1 iter: 7 03:06:41 -6.00 -4.15 -551.359500 2 1 iter: 8 03:07:42 -6.27 -4.41 -551.359199 2 1 iter: 9 03:08:43 -6.59 -4.26 -551.360267 2 1 iter: 10 03:09:45 -6.31 -3.96 -551.359041 2 1 iter: 11 03:10:46 -6.73 -4.28 -551.359355 2 1 iter: 12 03:11:47 -6.89 -4.76 -551.359294 2 1 iter: 13 03:12:48 -7.17 -4.78 -551.359272 2 1 iter: 14 03:13:49 -7.48 -4.71 -551.359316 2 1 Converged after 14 iterations. Dipole moment: (-66.252766, -40.369022, -0.550767) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +437.525036 Potential: -605.597735 External: +0.000000 XC: -408.616029 Entropy (-ST): -1.536874 Local: +26.097850 -------------------------- Free energy: -552.127753 Extrapolated: -551.359316 Dipole-layer corrected work functions: 5.684360, 7.355341 eV Fermi level: -6.51985 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.63514 0.50669 0 341 -6.61494 0.48087 0 342 -6.48864 0.28173 0 343 -6.46690 0.24709 1 340 -6.62656 0.49603 1 341 -6.59353 0.45087 1 342 -6.53056 0.35117 1 343 -6.48974 0.28353 No gap Forces in eV/Ang: 0 O 0.00030 0.01030 -0.30474 1 O -0.00254 -0.00367 0.50172 2 O -0.45848 -0.00664 -0.66045 3 O 0.45835 -0.00623 -0.66141 4 O -0.00222 0.00300 -0.01694 5 O -0.00706 0.07467 0.21670 6 O 0.00073 0.02920 -0.08263 7 O 0.00410 0.03113 -0.07191 8 O -0.01854 0.01501 -0.00590 9 O 0.00439 0.00431 0.02287 10 O -0.01248 -0.01847 0.00307 11 O -0.00303 -0.01533 -0.01684 12 O 0.01997 -0.00038 0.02492 13 O -0.01583 0.00053 -0.01109 14 O 0.00136 -0.00858 -0.35981 15 O -0.00447 -0.00107 0.54871 16 O -0.44815 -0.00045 -0.64883 17 O 0.44814 -0.00062 -0.64852 18 O 0.00160 0.00532 0.00509 19 O -0.00119 -0.07091 0.60912 20 O -0.04872 -0.00479 -0.04281 21 O 0.05501 -0.00663 -0.02916 22 O 0.01691 0.00149 0.00806 23 O -0.00495 -0.00621 -0.00613 24 O 0.01156 -0.01544 0.00297 25 O -0.01391 -0.00014 0.02117 26 O -0.00847 0.04609 0.00982 27 O -0.04364 0.00582 -0.09249 28 O -0.01485 0.00488 -0.00711 29 O 0.00312 0.01090 -0.33865 30 O -0.00232 0.00807 0.54782 31 O -0.45693 0.00662 -0.66052 32 O 0.45791 0.00597 -0.66141 33 O 0.00317 -0.00472 -0.00407 34 O -0.00017 0.08831 0.49862 35 O 0.00059 -0.03251 -0.07392 36 O 0.00373 -0.03293 -0.06512 37 O 0.00321 -0.01003 0.00150 38 O -0.00507 0.00974 -0.02388 39 O -0.01494 0.00640 0.02424 40 O 0.01686 -0.00172 -0.00553 41 O 0.06268 -0.01750 0.01112 42 O 0.00176 -0.01745 -0.02987 43 O 0.00299 -0.03021 -0.00383 44 O 0.00012 0.00049 1.48065 45 O -0.00089 -0.01584 1.41079 46 O -0.00059 0.01622 1.41260 47 Ru -0.00091 -0.00395 1.63511 48 Ru 0.00204 0.08734 -2.42233 49 Ru 0.00714 0.01409 0.07027 50 Ru -0.00104 0.12311 -0.28153 51 Ru -0.00317 0.00381 0.00456 52 Ru -0.01387 -0.00224 -0.00697 53 Ru 0.01577 -0.00520 -0.00106 54 Ru 0.00227 -0.01864 0.01108 55 Ru -0.00052 -0.00510 1.65326 56 Ru 0.00340 -0.00419 -2.38689 57 Ru 0.01554 -0.11289 0.37945 58 Ru -0.00889 -0.00366 -0.24836 59 Ru -0.00247 -0.00251 0.00072 60 Ru -0.00499 -0.01185 -0.00026 61 Ru 0.00047 0.00491 1.64043 62 Ru -0.00032 -0.08442 -2.42348 63 Ru 0.00749 0.08805 0.34813 64 Ru -0.00509 -0.16597 -0.34229 65 Ru -0.00509 -0.00940 0.00319 66 Ru -0.00098 -0.01171 -0.01305 67 Ru -0.00425 -0.01077 0.00936 68 O 0.00943 -0.03616 -0.00453 69 O -0.00059 -0.02074 0.00591 70 Ti -0.00477 -0.02836 -0.04133 71 Ti -0.03022 0.01708 -0.01913 72 Ti -0.00162 -0.02273 -0.06109 73 O 0.04647 0.00051 -0.03985 74 O -0.00856 -0.02599 -0.05193 75 O -0.08300 0.00663 0.00223 76 H -0.04411 0.01300 0.00371 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti OTi O Ti O O O ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202508 0.002668 20.139779 ( 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 0.031520 -0.011964 23.392533 ( 0.0000, 0.0000, 0.0000) 9 O 3.188563 -0.012167 22.818633 ( 0.0000, 0.0000, 0.0000) 10 O 1.238927 1.542867 21.424157 ( 0.0000, 0.0000, 0.0000) 11 O 5.168892 1.540582 21.441066 ( 0.0000, 0.0000, 0.0000) 12 O 0.004779 -0.054548 25.735589 ( 0.0000, 0.0000, 0.0000) 13 O 4.450010 1.518402 24.783264 ( 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 3.205665 3.105652 20.175767 ( 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 0.027646 3.059412 23.447363 ( 0.0000, 0.0000, 0.0000) 23 O 3.197550 3.087419 22.554611 ( 0.0000, 0.0000, 0.0000) 24 O 1.230487 4.659598 21.441377 ( 0.0000, 0.0000, 0.0000) 25 O 5.174097 4.658328 21.446437 ( 0.0000, 0.0000, 0.0000) 26 O 0.017108 2.911219 26.092081 ( 0.0000, 0.0000, 0.0000) 27 O 4.511330 4.609566 24.947221 ( 0.0000, 0.0000, 0.0000) 28 O 1.911572 4.680301 25.049271 ( 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 3.203785 6.208869 20.172897 ( 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 0.017888 6.374347 23.343220 ( 0.0000, 0.0000, 0.0000) 38 O 3.200341 6.225879 22.556585 ( 0.0000, 0.0000, 0.0000) 39 O 1.255670 7.792023 21.393296 ( 0.0000, 0.0000, 0.0000) 40 O 5.149405 7.793237 21.406264 ( 0.0000, 0.0000, 0.0000) 41 O -0.146906 6.264688 26.022691 ( 0.0000, 0.0000, 0.0000) 42 O 4.443072 7.772631 24.756739 ( 0.0000, 0.0000, 0.0000) 43 O 1.978569 7.726028 24.842309 ( 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 0.006384 -0.006914 21.407387 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200966 1.491820 21.490481 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211868 -0.028907 25.038405 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009192 1.493779 24.703139 ( 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 0.006650 3.103432 21.452379 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201771 4.658339 21.458880 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003465 6.231531 21.455541 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201670 7.816463 21.480057 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029098 7.741272 24.669215 ( 0.0000, 0.0000, 0.0000) 68 O 3.227209 0.003989 26.713139 ( 0.0000, 0.0000, 0.0000) 69 O 1.965935 1.511396 24.792782 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.286981 6.143741 25.366947 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196949 3.122723 25.357002 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.024862 4.353454 25.069664 ( 0.0000, 0.0000, 0.0000) 73 O 3.232389 2.933118 26.985830 ( 0.0000, 0.0000, 0.0000) 74 O 3.430623 6.345313 26.998351 ( 0.0000, 0.0000, 0.0000) 75 O 0.220252 6.440264 27.395124 ( 0.0000, 0.0000, 0.0000) 76 H -0.676137 6.434452 27.812034 ( 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 03:16:05 -3.29 +inf -551.434561 3 1 iter: 2 03:17:07 -2.75 -2.71 -556.420892 3 1 iter: 3 03:18:08 -2.96 -1.74 -551.366635 3 1 iter: 4 03:19:10 -3.81 -3.26 -551.362261 3 1 iter: 5 03:20:11 -4.19 -3.66 -551.364189 3 1 iter: 6 03:21:12 -4.82 -3.61 -551.362307 3 1 iter: 7 03:22:13 -5.21 -3.77 -551.361467 2 1 iter: 8 03:23:15 -5.21 -3.82 -551.362526 2 1 iter: 9 03:24:16 -5.52 -3.80 -551.361518 2 1 iter: 10 03:25:17 -5.62 -4.14 -551.361006 2 1 iter: 11 03:26:19 -5.79 -4.12 -551.362376 3 1 iter: 12 03:27:20 -6.11 -3.89 -551.361170 3 1 iter: 13 03:28:21 -6.47 -4.36 -551.361205 2 1 iter: 14 03:29:22 -6.86 -4.46 -551.361236 2 1 iter: 15 03:30:23 -7.09 -4.57 -551.361260 2 1 iter: 16 03:31:25 -7.13 -4.67 -551.361102 2 1 iter: 17 03:32:26 -7.34 -4.54 -551.361324 2 1 iter: 18 03:33:27 -7.57 -4.69 -551.361195 2 1 Converged after 18 iterations. Dipole moment: (-66.499997, -40.354434, -0.551483) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +437.536259 Potential: -605.598318 External: +0.000000 XC: -408.631618 Entropy (-ST): -1.537401 Local: +26.101183 -------------------------- Free energy: -552.129895 Extrapolated: -551.361195 Dipole-layer corrected work functions: 5.684144, 7.357295 eV Fermi level: -6.52072 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.63490 0.50534 0 341 -6.61594 0.48104 0 342 -6.48916 0.28117 0 343 -6.46772 0.24701 1 340 -6.62782 0.49653 1 341 -6.59454 0.45107 1 342 -6.53157 0.35139 1 343 -6.49063 0.28357 No gap Forces in eV/Ang: 0 O 0.00030 0.01026 -0.30376 1 O -0.00263 -0.00377 0.50034 2 O -0.45888 -0.00663 -0.66050 3 O 0.45880 -0.00617 -0.66141 4 O -0.00277 -0.00796 0.00705 5 O -0.00504 0.07426 0.21729 6 O 0.00106 0.03013 -0.08311 7 O 0.00389 0.03215 -0.07190 8 O -0.00749 -0.00551 0.02553 9 O 0.00342 -0.00387 -0.01149 10 O 0.00182 0.00279 0.00331 11 O -0.01230 0.00600 -0.00835 12 O 0.00958 -0.01794 0.00619 13 O 0.00887 0.00225 -0.00531 14 O 0.00134 -0.00876 -0.35883 15 O -0.00458 -0.00103 0.54957 16 O -0.44860 -0.00045 -0.64876 17 O 0.44864 -0.00066 -0.64845 18 O -0.00141 -0.00420 -0.00269 19 O -0.00199 -0.07017 0.61160 20 O -0.04864 -0.00493 -0.04272 21 O 0.05492 -0.00660 -0.02918 22 O 0.00881 -0.00957 -0.00864 23 O -0.00618 -0.01385 0.00709 24 O -0.00930 -0.01107 0.00113 25 O -0.00047 -0.00577 0.01494 26 O -0.00916 0.02533 -0.01791 27 O 0.01455 -0.00046 -0.06171 28 O -0.02090 0.00016 -0.02115 29 O 0.00311 0.01127 -0.33769 30 O -0.00253 0.00809 0.54835 31 O -0.45721 0.00654 -0.66055 32 O 0.45822 0.00591 -0.66141 33 O -0.00090 -0.00758 -0.00146 34 O -0.00037 0.08632 0.50297 35 O 0.00086 -0.03291 -0.07419 36 O 0.00325 -0.03360 -0.06511 37 O -0.00088 -0.00960 0.00509 38 O -0.00692 -0.00718 0.00129 39 O 0.00322 -0.00368 0.00438 40 O -0.00420 -0.00640 -0.00627 41 O 0.00088 -0.02551 -0.10936 42 O 0.01100 -0.01277 -0.01312 43 O -0.00509 -0.00567 -0.00900 44 O 0.00008 0.00065 1.48180 45 O -0.00085 -0.01568 1.41196 46 O -0.00063 0.01563 1.41349 47 Ru -0.00087 -0.00402 1.63579 48 Ru 0.00196 0.08727 -2.42109 49 Ru 0.00751 0.01547 0.06323 50 Ru -0.00146 0.12288 -0.27999 51 Ru -0.01086 -0.01067 -0.00287 52 Ru -0.00101 -0.02814 0.00080 53 Ru -0.00536 -0.02571 -0.00574 54 Ru -0.01382 0.02388 0.03133 55 Ru -0.00057 -0.00500 1.65401 56 Ru 0.00333 -0.00378 -2.38585 57 Ru 0.01618 -0.11145 0.37926 58 Ru -0.00795 -0.00371 -0.24656 59 Ru -0.00904 -0.00670 -0.00303 60 Ru 0.00051 0.00667 -0.01238 61 Ru 0.00043 0.00482 1.64115 62 Ru -0.00030 -0.08479 -2.42213 63 Ru 0.00810 0.08750 0.34550 64 Ru -0.00515 -0.16613 -0.34074 65 Ru 0.00630 -0.00963 0.00861 66 Ru -0.00137 0.03630 -0.00535 67 Ru 0.01244 -0.01695 0.00925 68 O 0.01280 -0.04255 -0.00788 69 O 0.00032 -0.01022 0.00871 70 Ti 0.00246 0.00666 0.00028 71 Ti -0.01159 -0.00685 0.01185 72 Ti -0.03661 -0.01205 -0.01617 73 O 0.03223 0.01308 -0.06678 74 O -0.00315 -0.03025 -0.07883 75 O -0.06729 0.03836 0.14595 76 H -0.02490 0.00934 -0.03093 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti OTi O Ti O O O ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202391 0.002680 20.139226 ( 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 0.030714 -0.011489 23.392588 ( 0.0000, 0.0000, 0.0000) 9 O 3.188782 -0.012064 22.819420 ( 0.0000, 0.0000, 0.0000) 10 O 1.238417 1.542200 21.424309 ( 0.0000, 0.0000, 0.0000) 11 O 5.168662 1.540068 21.440315 ( 0.0000, 0.0000, 0.0000) 12 O 0.005677 -0.054809 25.736608 ( 0.0000, 0.0000, 0.0000) 13 O 4.449547 1.518418 24.782716 ( 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 3.205709 3.105801 20.175917 ( 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 0.028402 3.059279 23.447551 ( 0.0000, 0.0000, 0.0000) 23 O 3.197282 3.086976 22.554365 ( 0.0000, 0.0000, 0.0000) 24 O 1.230778 4.658879 21.441490 ( 0.0000, 0.0000, 0.0000) 25 O 5.173585 4.658250 21.447426 ( 0.0000, 0.0000, 0.0000) 26 O 0.016677 2.913243 26.092266 ( 0.0000, 0.0000, 0.0000) 27 O 4.509948 4.609691 24.942918 ( 0.0000, 0.0000, 0.0000) 28 O 1.910657 4.680473 25.048728 ( 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 3.203898 6.208574 20.172734 ( 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 0.018020 6.373875 23.343290 ( 0.0000, 0.0000, 0.0000) 38 O 3.200062 6.226188 22.555584 ( 0.0000, 0.0000, 0.0000) 39 O 1.255090 7.792218 21.394289 ( 0.0000, 0.0000, 0.0000) 40 O 5.150019 7.793098 21.405976 ( 0.0000, 0.0000, 0.0000) 41 O -0.144168 6.263720 26.022103 ( 0.0000, 0.0000, 0.0000) 42 O 4.443264 7.771853 24.755358 ( 0.0000, 0.0000, 0.0000) 43 O 1.978585 7.724859 24.842023 ( 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 0.006143 -0.006865 21.407573 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200379 1.491474 21.490288 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212451 -0.029408 25.038086 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009150 1.493189 24.703852 ( 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 0.006464 3.103204 21.452375 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201562 4.657905 21.458825 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003321 6.231096 21.455797 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201624 7.816301 21.479562 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029117 7.740724 24.669681 ( 0.0000, 0.0000, 0.0000) 68 O 3.227732 0.002026 26.712923 ( 0.0000, 0.0000, 0.0000) 69 O 1.965891 1.510439 24.793080 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.286680 6.142609 25.364587 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195610 3.123413 25.355592 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.024446 4.352517 25.067035 ( 0.0000, 0.0000, 0.0000) 73 O 3.234557 2.933260 26.984166 ( 0.0000, 0.0000, 0.0000) 74 O 3.430233 6.344017 26.995916 ( 0.0000, 0.0000, 0.0000) 75 O 0.217379 6.441019 27.396188 ( 0.0000, 0.0000, 0.0000) 76 H -0.679370 6.435049 27.812253 ( 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 03:35:43 -3.56 +inf -551.395708 3 1 iter: 2 03:36:44 -3.13 -2.91 -553.260751 3 1 iter: 3 03:37:45 -3.35 -1.95 -551.363988 3 1 iter: 4 03:38:46 -3.98 -3.38 -551.363211 3 1 iter: 5 03:39:47 -4.70 -3.72 -551.362565 3 1 iter: 6 03:40:48 -5.11 -4.01 -551.362970 2 1 iter: 7 03:41:49 -5.63 -4.04 -551.362289 2 1 iter: 8 03:42:51 -5.73 -3.98 -551.362473 2 1 iter: 9 03:43:52 -6.01 -4.28 -551.362434 2 1 iter: 10 03:44:53 -6.16 -4.35 -551.362603 2 1 iter: 11 03:45:54 -6.45 -4.34 -551.362327 2 1 iter: 12 03:46:55 -6.68 -4.57 -551.362815 2 1 iter: 13 03:47:56 -7.16 -4.28 -551.362366 2 1 iter: 14 03:48:57 -7.32 -4.57 -551.362528 2 1 iter: 15 03:49:58 -7.41 -4.62 -551.362512 2 1 Converged after 15 iterations. Dipole moment: (-66.652161, -40.198246, -0.552472) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +437.548065 Potential: -605.608780 External: +0.000000 XC: -408.634440 Entropy (-ST): -1.537414 Local: +26.101351 -------------------------- Free energy: -552.131219 Extrapolated: -551.362512 Dipole-layer corrected work functions: 5.683710, 7.359862 eV Fermi level: -6.52179 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.63511 0.50429 0 341 -6.61735 0.48150 0 342 -6.49007 0.28092 0 343 -6.46880 0.24703 1 340 -6.62923 0.49696 1 341 -6.59568 0.45118 1 342 -6.53284 0.35173 1 343 -6.49185 0.28380 No gap Forces in eV/Ang: 0 O 0.00033 0.01040 -0.30337 1 O -0.00265 -0.00328 0.49982 2 O -0.45831 -0.00646 -0.66013 3 O 0.45826 -0.00599 -0.66102 4 O -0.00317 -0.01158 0.01537 5 O -0.00387 0.07335 0.21825 6 O 0.00113 0.03076 -0.08275 7 O 0.00385 0.03283 -0.07127 8 O 0.00004 -0.01722 0.03807 9 O 0.00194 -0.00809 -0.02677 10 O 0.00855 0.01207 0.00292 11 O -0.01500 0.01506 0.00023 12 O -0.00039 -0.01993 -0.00472 13 O 0.02029 -0.00056 0.00265 14 O 0.00134 -0.00924 -0.35869 15 O -0.00463 -0.00138 0.54997 16 O -0.44804 -0.00080 -0.64833 17 O 0.44813 -0.00103 -0.64803 18 O -0.00324 -0.01083 -0.00672 19 O -0.00317 -0.06932 0.61259 20 O -0.04842 -0.00547 -0.04230 21 O 0.05467 -0.00687 -0.02895 22 O 0.00057 -0.01814 -0.01814 23 O -0.00567 -0.01737 0.00919 24 O -0.01925 -0.00671 -0.00140 25 O 0.00901 -0.00852 0.00961 26 O -0.01156 0.00080 -0.02207 27 O 0.04149 -0.00937 -0.03628 28 O -0.01706 -0.00503 -0.02900 29 O 0.00305 0.01129 -0.33724 30 O -0.00266 0.00797 0.54872 31 O -0.45663 0.00670 -0.66023 32 O 0.45764 0.00610 -0.66105 33 O -0.00421 -0.00456 0.00003 34 O -0.00001 0.08398 0.50660 35 O 0.00083 -0.03308 -0.07358 36 O 0.00304 -0.03409 -0.06424 37 O -0.00267 -0.00856 0.00546 38 O -0.00669 -0.01114 0.01303 39 O 0.01272 -0.00929 -0.00802 40 O -0.01726 -0.00885 -0.00501 41 O -0.00895 -0.01513 -0.05540 42 O 0.01426 -0.00787 -0.00152 43 O -0.00479 0.01170 -0.01339 44 O 0.00007 0.00154 1.48312 45 O -0.00083 -0.01601 1.41316 46 O -0.00066 0.01501 1.41491 47 Ru -0.00085 -0.00336 1.63592 48 Ru 0.00191 0.08747 -2.41889 49 Ru 0.00760 0.01649 0.05892 50 Ru -0.00150 0.12304 -0.27947 51 Ru -0.01227 -0.01346 -0.00225 52 Ru 0.00524 -0.02955 0.00595 53 Ru -0.01349 -0.02914 -0.00203 54 Ru -0.01862 0.02944 0.03787 55 Ru -0.00063 -0.00537 1.65426 56 Ru 0.00325 -0.00427 -2.38312 57 Ru 0.01660 -0.11107 0.37903 58 Ru -0.00719 -0.00409 -0.24535 59 Ru -0.01098 -0.00966 -0.00456 60 Ru 0.00218 0.01021 -0.01360 61 Ru 0.00040 0.00448 1.64120 62 Ru -0.00026 -0.08448 -2.41880 63 Ru 0.00835 0.08683 0.34423 64 Ru -0.00506 -0.16560 -0.33966 65 Ru 0.01029 -0.00654 0.01037 66 Ru -0.00158 0.04342 0.00224 67 Ru 0.01823 -0.00603 0.00535 68 O 0.01569 -0.04801 -0.01537 69 O -0.00022 -0.00408 0.01202 70 Ti 0.00364 0.02014 -0.00435 71 Ti 0.00261 -0.01839 0.00511 72 Ti -0.04941 0.00478 0.01085 73 O 0.01687 0.01797 -0.05320 74 O 0.00600 -0.02597 -0.06288 75 O -0.06412 0.03550 0.10282 76 H -0.03522 0.00552 -0.05045 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti Oi O Ti O O O ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202144 0.002471 20.138676 ( 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 0.029515 -0.011161 23.393434 ( 0.0000, 0.0000, 0.0000) 9 O 3.189147 -0.012086 22.820078 ( 0.0000, 0.0000, 0.0000) 10 O 1.237807 1.541433 21.424592 ( 0.0000, 0.0000, 0.0000) 11 O 5.168027 1.539592 21.439230 ( 0.0000, 0.0000, 0.0000) 12 O 0.006978 -0.055556 25.738030 ( 0.0000, 0.0000, 0.0000) 13 O 4.449277 1.518379 24.781984 ( 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 3.205703 3.105774 20.175997 ( 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 0.029509 3.058636 23.447434 ( 0.0000, 0.0000, 0.0000) 23 O 3.196768 3.085931 22.554107 ( 0.0000, 0.0000, 0.0000) 24 O 1.230804 4.657676 21.441609 ( 0.0000, 0.0000, 0.0000) 25 O 5.173039 4.657952 21.449100 ( 0.0000, 0.0000, 0.0000) 26 O 0.015759 2.916147 26.092196 ( 0.0000, 0.0000, 0.0000) 27 O 4.508743 4.609590 24.935749 ( 0.0000, 0.0000, 0.0000) 28 O 1.908963 4.680590 25.047278 ( 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 3.203964 6.208074 20.172495 ( 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 0.018172 6.372997 23.343481 ( 0.0000, 0.0000, 0.0000) 38 O 3.199512 6.226476 22.554309 ( 0.0000, 0.0000, 0.0000) 39 O 1.254475 7.792306 21.395596 ( 0.0000, 0.0000, 0.0000) 40 O 5.150558 7.792698 21.405452 ( 0.0000, 0.0000, 0.0000) 41 O -0.139884 6.262103 26.021428 ( 0.0000, 0.0000, 0.0000) 42 O 4.443839 7.770553 24.753251 ( 0.0000, 0.0000, 0.0000) 43 O 1.978547 7.723412 24.841277 ( 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 0.005549 -0.007017 21.407869 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199589 1.490477 21.490154 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213088 -0.030703 25.037570 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008740 1.492695 24.705667 ( 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 0.005970 3.102631 21.452278 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201274 4.657383 21.458539 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003295 6.230348 21.456403 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201522 7.816742 21.478923 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029513 7.739947 24.670455 ( 0.0000, 0.0000, 0.0000) 68 O 3.228871 -0.002007 26.712217 ( 0.0000, 0.0000, 0.0000) 69 O 1.965801 1.508904 24.793798 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.286232 6.141242 25.360412 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.193683 3.124107 25.353084 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.022848 4.351355 25.063312 ( 0.0000, 0.0000, 0.0000) 73 O 3.238102 2.933830 26.981018 ( 0.0000, 0.0000, 0.0000) 74 O 3.429838 6.341597 26.991375 ( 0.0000, 0.0000, 0.0000) 75 O 0.211934 6.442713 27.398446 ( 0.0000, 0.0000, 0.0000) 76 H -0.685586 6.436044 27.811616 ( 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 03:52:13 -3.13 +inf -551.375093 3 1 iter: 2 03:53:14 -3.28 -2.96 -552.403211 3 1 iter: 3 03:54:16 -3.46 -2.12 -551.370428 3 1 iter: 4 03:55:17 -4.29 -3.12 -551.365812 3 1 iter: 5 03:56:18 -4.77 -3.73 -551.364332 3 1 iter: 6 03:57:20 -5.08 -3.88 -551.363892 2 1 iter: 7 03:58:21 -5.29 -3.78 -551.363935 3 1 iter: 8 03:59:22 -5.44 -3.79 -551.364271 2 1 iter: 9 04:00:23 -5.63 -4.06 -551.364019 2 1 iter: 10 04:01:25 -5.85 -3.98 -551.365128 2 1 iter: 11 04:02:26 -6.08 -3.93 -551.364801 2 1 iter: 12 04:03:27 -6.51 -4.10 -551.364312 2 1 iter: 13 04:04:29 -6.70 -4.48 -551.364815 2 1 iter: 14 04:05:30 -6.88 -4.09 -551.364478 2 1 iter: 15 04:06:31 -6.74 -4.40 -551.364099 2 1 iter: 16 04:07:32 -7.31 -4.68 -551.364244 2 1 iter: 17 04:08:33 -7.37 -4.82 -551.364298 2 1 iter: 18 04:09:35 -7.37 -4.77 -551.364143 2 1 iter: 19 04:10:36 -7.80 -4.84 -551.364245 2 1 Converged after 19 iterations. Dipole moment: (-66.838296, -39.724691, -0.552907) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +437.701350 Potential: -605.744728 External: +0.000000 XC: -408.659385 Entropy (-ST): -1.537575 Local: +26.107306 -------------------------- Free energy: -552.133032 Extrapolated: -551.364245 Dipole-layer corrected work functions: 5.683865, 7.361336 eV Fermi level: -6.52260 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.63540 0.50365 0 341 -6.61809 0.48139 0 342 -6.49074 0.28068 0 343 -6.46924 0.24645 1 340 -6.63012 0.49705 1 341 -6.59645 0.45111 1 342 -6.53359 0.35164 1 343 -6.49252 0.28357 No gap Forces in eV/Ang: 0 O 0.00037 0.00987 -0.30396 1 O -0.00267 -0.00412 0.49791 2 O -0.45838 -0.00674 -0.66035 3 O 0.45836 -0.00627 -0.66123 4 O -0.00301 -0.01205 0.01327 5 O -0.00334 0.07189 0.21989 6 O 0.00140 0.03061 -0.08260 7 O 0.00361 0.03285 -0.07144 8 O 0.00809 -0.02160 0.03768 9 O -0.00073 -0.00923 -0.02882 10 O 0.00977 0.01507 0.00127 11 O -0.01207 0.01615 0.00999 12 O -0.01068 -0.01598 -0.00592 13 O 0.01771 -0.01060 0.01009 14 O 0.00129 -0.00948 -0.35932 15 O -0.00469 -0.00114 0.54938 16 O -0.44813 -0.00035 -0.64845 17 O 0.44830 -0.00062 -0.64813 18 O -0.00541 -0.01567 -0.00907 19 O -0.00556 -0.06925 0.61267 20 O -0.04855 -0.00575 -0.04292 21 O 0.05462 -0.00703 -0.03004 22 O -0.00902 -0.01901 -0.01501 23 O -0.00513 -0.01740 0.00711 24 O -0.02078 -0.00427 -0.00279 25 O 0.01451 -0.00799 0.00791 26 O -0.01339 -0.02212 -0.01608 27 O 0.04604 -0.01203 -0.02355 28 O -0.00540 -0.01115 -0.03986 29 O 0.00284 0.01139 -0.33833 30 O -0.00279 0.00860 0.54738 31 O -0.45667 0.00650 -0.66037 32 O 0.45772 0.00594 -0.66114 33 O -0.00687 0.00195 0.00071 34 O -0.00016 0.08142 0.51015 35 O 0.00090 -0.03340 -0.07363 36 O 0.00292 -0.03476 -0.06499 37 O -0.00117 -0.01006 0.00942 38 O -0.00425 -0.00979 0.02156 39 O 0.01407 -0.01356 -0.01916 40 O -0.02317 -0.01216 -0.00325 41 O -0.02090 0.00658 -0.01232 42 O 0.01480 -0.00540 0.00823 43 O -0.00088 0.02140 -0.01759 44 O 0.00006 0.00069 1.48227 45 O -0.00080 -0.01557 1.41262 46 O -0.00068 0.01560 1.41398 47 Ru -0.00080 -0.00424 1.63547 48 Ru 0.00182 0.08689 -2.41970 49 Ru 0.00783 0.01643 0.05176 50 Ru -0.00144 0.12245 -0.28035 51 Ru -0.00965 -0.01370 0.00185 52 Ru 0.01098 -0.01616 0.00705 53 Ru -0.01929 -0.02148 -0.01897 54 Ru -0.01446 0.02238 0.01773 55 Ru -0.00070 -0.00509 1.65361 56 Ru 0.00310 -0.00335 -2.38435 57 Ru 0.01699 -0.11034 0.37749 58 Ru -0.00607 -0.00217 -0.24643 59 Ru -0.00625 -0.01119 -0.00583 60 Ru 0.00324 0.01002 -0.01201 61 Ru 0.00037 0.00504 1.64068 62 Ru -0.00025 -0.08489 -2.42114 63 Ru 0.00903 0.08574 0.34162 64 Ru -0.00552 -0.16614 -0.33971 65 Ru 0.00837 0.00079 0.00875 66 Ru -0.00140 0.02824 0.00933 67 Ru 0.01884 -0.00227 -0.00058 68 O 0.01832 -0.06768 -0.00588 69 O 0.00447 0.00192 0.01563 70 Ti -0.00685 0.02408 -0.01482 71 Ti 0.01276 -0.02688 -0.01488 72 Ti -0.03424 0.03239 0.03362 73 O -0.00572 0.02091 -0.02193 74 O 0.02075 -0.01426 -0.03195 75 O -0.01345 0.03353 0.05624 76 H -0.06661 0.00090 -0.06478 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti Oi O Ti O O O ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201756 0.001977 20.138100 ( 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 0.028084 -0.011103 23.395216 ( 0.0000, 0.0000, 0.0000) 9 O 3.189606 -0.012278 22.820502 ( 0.0000, 0.0000, 0.0000) 10 O 1.237131 1.540649 21.424986 ( 0.0000, 0.0000, 0.0000) 11 O 5.166987 1.539205 21.438005 ( 0.0000, 0.0000, 0.0000) 12 O 0.008487 -0.056814 25.739908 ( 0.0000, 0.0000, 0.0000) 13 O 4.449144 1.518021 24.781218 ( 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 3.205578 3.105424 20.175931 ( 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 0.030784 3.057440 23.447084 ( 0.0000, 0.0000, 0.0000) 23 O 3.195975 3.084197 22.553849 ( 0.0000, 0.0000, 0.0000) 24 O 1.230489 4.655958 21.441715 ( 0.0000, 0.0000, 0.0000) 25 O 5.172578 4.657417 21.451543 ( 0.0000, 0.0000, 0.0000) 26 O 0.014244 2.919558 26.091901 ( 0.0000, 0.0000, 0.0000) 27 O 4.507858 4.609241 24.925527 ( 0.0000, 0.0000, 0.0000) 28 O 1.906669 4.680495 25.044467 ( 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 3.203913 6.207492 20.172181 ( 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 0.018386 6.371586 23.343963 ( 0.0000, 0.0000, 0.0000) 38 O 3.198710 6.226727 22.553004 ( 0.0000, 0.0000, 0.0000) 39 O 1.253858 7.792154 21.396960 ( 0.0000, 0.0000, 0.0000) 40 O 5.150864 7.791899 21.404690 ( 0.0000, 0.0000, 0.0000) 41 O -0.134495 6.260224 26.020545 ( 0.0000, 0.0000, 0.0000) 42 O 4.444889 7.768678 24.750578 ( 0.0000, 0.0000, 0.0000) 43 O 1.978526 7.721856 24.839903 ( 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 0.004599 -0.007464 21.408357 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198748 1.488988 21.490087 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213575 -0.032760 25.036287 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007988 1.492313 24.708197 ( 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 0.005248 3.101636 21.452030 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200943 4.656830 21.457952 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003368 6.229413 21.457363 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201360 7.817639 21.478268 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.030380 7.738833 24.671451 ( 0.0000, 0.0000, 0.0000) 68 O 3.230785 -0.008988 26.711297 ( 0.0000, 0.0000, 0.0000) 69 O 1.965820 1.506879 24.795095 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.285356 6.139792 25.354312 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191332 3.124517 25.349159 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.020282 4.350615 25.058975 ( 0.0000, 0.0000, 0.0000) 73 O 3.242650 2.935005 26.976626 ( 0.0000, 0.0000, 0.0000) 74 O 3.429814 6.338144 26.984875 ( 0.0000, 0.0000, 0.0000) 75 O 0.204842 6.445636 27.402204 ( 0.0000, 0.0000, 0.0000) 76 H -0.695662 6.437385 27.809478 ( 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 04:12:51 -2.85 +inf -551.380373 3 1 iter: 2 04:13:52 -3.32 -3.13 -551.704405 3 1 iter: 3 04:14:53 -3.72 -2.31 -551.376578 3 1 iter: 4 04:15:55 -4.16 -3.04 -551.365492 3 1 iter: 5 04:16:56 -4.74 -3.51 -551.365395 3 1 iter: 6 04:17:57 -4.97 -3.73 -551.365523 3 1 iter: 7 04:18:58 -5.17 -3.80 -551.365418 2 1 iter: 8 04:19:59 -5.26 -3.82 -551.372418 3 1 iter: 9 04:21:01 -5.37 -3.33 -551.365285 3 1 iter: 10 04:22:02 -5.64 -3.82 -551.366473 3 1 iter: 11 04:23:03 -5.73 -3.93 -551.366408 3 1 iter: 12 04:24:04 -5.98 -4.00 -551.366455 2 1 iter: 13 04:25:05 -6.43 -4.04 -551.366306 2 1 iter: 14 04:26:07 -6.75 -4.13 -551.366087 2 1 iter: 15 04:27:08 -6.27 -4.28 -551.365282 2 1 iter: 16 04:28:09 -6.78 -4.11 -551.365867 2 1 iter: 17 04:29:11 -7.17 -4.60 -551.365655 2 1 iter: 18 04:30:12 -7.34 -4.70 -551.365753 2 1 iter: 19 04:31:13 -7.39 -4.87 -551.365759 2 1 iter: 20 04:32:15 -7.63 -5.04 -551.365743 2 1 Converged after 20 iterations. Dipole moment: (-67.030282, -38.827377, -0.554000) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +437.702639 Potential: -605.764465 External: +0.000000 XC: -408.651566 Entropy (-ST): -1.537847 Local: +26.116573 -------------------------- Free energy: -552.134666 Extrapolated: -551.365743 Dipole-layer corrected work functions: 5.684092, 7.364880 eV Fermi level: -6.52449 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.63672 0.50295 0 341 -6.61983 0.48120 0 342 -6.49257 0.28058 0 343 -6.47075 0.24587 1 340 -6.63200 0.49705 1 341 -6.59815 0.45084 1 342 -6.53540 0.35150 1 343 -6.49422 0.28327 No gap Forces in eV/Ang: 0 O 0.00049 0.00966 -0.30388 1 O -0.00261 -0.00400 0.49747 2 O -0.45833 -0.00673 -0.66073 3 O 0.45831 -0.00622 -0.66158 4 O -0.00301 -0.01130 0.01144 5 O -0.00312 0.06932 0.22527 6 O 0.00191 0.03068 -0.08254 7 O 0.00295 0.03315 -0.07180 8 O 0.01487 -0.02602 0.02994 9 O -0.00447 -0.01107 -0.02705 10 O 0.00841 0.01227 -0.00064 11 O -0.00509 0.01147 0.02234 12 O -0.02318 -0.00073 -0.01056 13 O 0.01309 -0.01898 0.01858 14 O 0.00121 -0.01033 -0.35977 15 O -0.00466 -0.00116 0.54921 16 O -0.44809 -0.00044 -0.64876 17 O 0.44835 -0.00074 -0.64842 18 O -0.00708 -0.01669 -0.00933 19 O -0.00899 -0.06954 0.61356 20 O -0.04861 -0.00647 -0.04298 21 O 0.05443 -0.00756 -0.03079 22 O -0.02041 -0.02133 -0.00822 23 O -0.00313 -0.01201 0.00350 24 O -0.01703 0.00248 -0.00559 25 O 0.01906 -0.00634 0.00787 26 O -0.01672 -0.05167 -0.01248 27 O 0.02779 0.00187 -0.02341 28 O 0.01657 -0.01951 -0.05116 29 O 0.00254 0.01127 -0.33835 30 O -0.00284 0.00880 0.54686 31 O -0.45662 0.00652 -0.66073 32 O 0.45769 0.00600 -0.66144 33 O -0.00979 0.00643 0.00201 34 O 0.00020 0.07744 0.51485 35 O 0.00126 -0.03384 -0.07359 36 O 0.00236 -0.03562 -0.06561 37 O 0.00301 -0.01403 0.01321 38 O 0.00010 -0.00801 0.02763 39 O 0.01245 -0.01355 -0.02612 40 O -0.02553 -0.00949 0.00178 41 O -0.03129 0.03624 0.05034 42 O 0.01117 -0.01056 0.01205 43 O 0.00727 0.02683 -0.02580 44 O 0.00005 0.00103 1.48158 45 O -0.00078 -0.01564 1.41180 46 O -0.00069 0.01568 1.41336 47 Ru -0.00075 -0.00412 1.63509 48 Ru 0.00173 0.08697 -2.42159 49 Ru 0.00750 0.01567 0.04185 50 Ru -0.00087 0.12188 -0.28051 51 Ru -0.00182 -0.00960 0.00621 52 Ru 0.01352 0.00574 0.00640 53 Ru -0.01643 -0.00808 -0.00588 54 Ru -0.00820 0.00549 -0.00518 55 Ru -0.00079 -0.00531 1.65308 56 Ru 0.00290 -0.00356 -2.38600 57 Ru 0.01696 -0.11048 0.37599 58 Ru -0.00441 0.00042 -0.24593 59 Ru 0.00123 -0.00794 -0.00019 60 Ru 0.00319 0.00520 -0.00227 61 Ru 0.00034 0.00508 1.64007 62 Ru -0.00026 -0.08483 -2.42287 63 Ru 0.00923 0.08376 0.33940 64 Ru -0.00571 -0.16666 -0.33719 65 Ru 0.00353 0.00334 0.00308 66 Ru -0.00238 -0.00011 0.01484 67 Ru 0.00726 0.01114 -0.00583 68 O 0.02101 -0.08363 -0.01652 69 O 0.00664 0.01201 0.01724 70 Ti -0.01021 0.02666 -0.02298 71 Ti 0.02673 -0.04177 -0.02533 72 Ti -0.01487 0.05585 0.05763 73 O -0.01644 0.02681 0.00058 74 O 0.03916 0.00653 0.01207 75 O 0.00906 0.00797 -0.01919 76 H -0.06738 -0.00214 -0.08218 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti Oi O Ti O O O ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201428 0.001411 20.137946 ( 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 0.027359 -0.011557 23.397029 ( 0.0000, 0.0000, 0.0000) 9 O 3.189843 -0.012626 22.820269 ( 0.0000, 0.0000, 0.0000) 10 O 1.236824 1.540335 21.425250 ( 0.0000, 0.0000, 0.0000) 11 O 5.166163 1.539152 21.437565 ( 0.0000, 0.0000, 0.0000) 12 O 0.009110 -0.057704 25.740997 ( 0.0000, 0.0000, 0.0000) 13 O 4.449312 1.517446 24.781021 ( 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 3.205360 3.104882 20.175714 ( 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 0.031298 3.056210 23.446688 ( 0.0000, 0.0000, 0.0000) 23 O 3.195364 3.082779 22.553761 ( 0.0000, 0.0000, 0.0000) 24 O 1.229953 4.654817 21.441686 ( 0.0000, 0.0000, 0.0000) 25 O 5.172607 4.656925 21.453399 ( 0.0000, 0.0000, 0.0000) 26 O 0.012881 2.920993 26.091393 ( 0.0000, 0.0000, 0.0000) 27 O 4.507735 4.609107 24.917923 ( 0.0000, 0.0000, 0.0000) 28 O 1.905383 4.680068 25.041553 ( 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 3.203696 6.207180 20.172002 ( 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 0.018593 6.370332 23.344551 ( 0.0000, 0.0000, 0.0000) 38 O 3.198152 6.226723 22.552627 ( 0.0000, 0.0000, 0.0000) 39 O 1.253667 7.791806 21.397434 ( 0.0000, 0.0000, 0.0000) 40 O 5.150606 7.791185 21.404197 ( 0.0000, 0.0000, 0.0000) 41 O -0.131455 6.259550 26.020405 ( 0.0000, 0.0000, 0.0000) 42 O 4.445826 7.767144 24.748925 ( 0.0000, 0.0000, 0.0000) 43 O 1.978638 7.721254 24.838458 ( 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 0.003904 -0.007969 21.408787 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198414 1.488014 21.490153 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213611 -0.034368 25.035379 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007290 1.492218 24.709898 ( 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 0.004764 3.100814 21.451873 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200777 4.656566 21.457496 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003494 6.228792 21.458083 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201199 7.818332 21.478070 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.031099 7.738239 24.672054 ( 0.0000, 0.0000, 0.0000) 68 O 3.232506 -0.015375 26.710292 ( 0.0000, 0.0000, 0.0000) 69 O 1.965952 1.505712 24.796309 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.284608 6.139322 25.349810 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.190203 3.123981 25.346137 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.018174 4.351077 25.057049 ( 0.0000, 0.0000, 0.0000) 73 O 3.245577 2.936348 26.973388 ( 0.0000, 0.0000, 0.0000) 74 O 3.430514 6.335858 26.980456 ( 0.0000, 0.0000, 0.0000) 75 O 0.199931 6.447831 27.404940 ( 0.0000, 0.0000, 0.0000) 76 H -0.703669 6.438291 27.806414 ( 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 04:34:26 -3.14 +inf -551.405364 3 1 iter: 2 04:35:27 -3.01 -2.88 -553.608513 3 1 iter: 3 04:36:28 -3.26 -1.91 -551.369429 3 1 iter: 4 04:37:29 -3.86 -3.27 -551.367346 3 1 iter: 5 04:38:31 -4.56 -3.56 -551.366635 3 1 iter: 6 04:39:32 -4.94 -3.86 -551.367237 2 1 iter: 7 04:40:33 -5.43 -3.92 -551.366441 2 1 iter: 8 04:41:34 -5.45 -3.80 -551.366844 2 1 iter: 9 04:42:35 -5.76 -4.12 -551.366792 2 1 iter: 10 04:43:37 -5.95 -4.19 -551.366903 3 1 iter: 11 04:44:38 -6.15 -4.15 -551.366483 3 1 iter: 12 04:45:39 -6.34 -4.37 -551.367342 2 1 iter: 13 04:46:41 -6.84 -4.11 -551.366810 2 1 iter: 14 04:47:42 -7.20 -4.61 -551.366885 2 1 iter: 15 04:48:43 -7.36 -4.51 -551.366819 2 1 iter: 16 04:49:44 -7.23 -4.68 -551.366858 2 1 iter: 17 04:50:45 -7.31 -4.70 -551.366686 2 1 iter: 18 04:51:46 -7.62 -4.81 -551.366858 2 1 Converged after 18 iterations. Dipole moment: (-67.076362, -37.959698, -0.555062) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +437.663772 Potential: -605.747204 External: +0.000000 XC: -408.640126 Entropy (-ST): -1.537700 Local: +26.125550 -------------------------- Free energy: -552.135708 Extrapolated: -551.366858 Dipole-layer corrected work functions: 5.683588, 7.367600 eV Fermi level: -6.52559 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.63732 0.50233 0 341 -6.62131 0.48171 0 342 -6.49355 0.28038 0 343 -6.47203 0.24614 1 340 -6.63332 0.49731 1 341 -6.59911 0.45063 1 342 -6.53669 0.35181 1 343 -6.49555 0.28363 No gap Forces in eV/Ang: 0 O 0.00050 0.00947 -0.30279 1 O -0.00247 -0.00338 0.49785 2 O -0.45812 -0.00636 -0.66043 3 O 0.45809 -0.00583 -0.66126 4 O -0.00129 -0.00293 0.00550 5 O -0.00386 0.06786 0.23133 6 O 0.00204 0.03051 -0.08179 7 O 0.00279 0.03320 -0.07158 8 O 0.01981 -0.02028 0.00367 9 O -0.00842 -0.01059 -0.01546 10 O 0.00573 0.00249 -0.00232 11 O 0.00622 0.00085 0.02991 12 O -0.03052 0.01540 -0.01440 13 O -0.00105 -0.02577 0.02387 14 O 0.00120 -0.01110 -0.35907 15 O -0.00451 -0.00102 0.54942 16 O -0.44784 -0.00082 -0.64839 17 O 0.44817 -0.00114 -0.64803 18 O -0.00535 -0.01278 -0.00340 19 O -0.01196 -0.06990 0.61386 20 O -0.04852 -0.00722 -0.04202 21 O 0.05431 -0.00814 -0.03108 22 O -0.02632 -0.02345 0.00070 23 O 0.00070 0.00486 -0.00492 24 O -0.00548 0.01216 -0.00848 25 O 0.01887 -0.00252 0.00072 26 O -0.01625 -0.06349 -0.01333 27 O 0.00617 0.00217 0.01746 28 O 0.03441 -0.02491 -0.03507 29 O 0.00235 0.01126 -0.33740 30 O -0.00272 0.00838 0.54725 31 O -0.45648 0.00651 -0.66051 32 O 0.45754 0.00601 -0.66117 33 O -0.00931 0.00988 0.00646 34 O 0.00026 0.07431 0.52088 35 O 0.00133 -0.03421 -0.07317 36 O 0.00215 -0.03629 -0.06558 37 O 0.00886 -0.00558 0.01265 38 O 0.00341 -0.00470 0.02138 39 O 0.00802 -0.00954 -0.02599 40 O -0.02042 -0.00327 0.01010 41 O -0.01749 0.04320 0.08173 42 O 0.00528 -0.01012 0.01055 43 O 0.01057 0.02665 -0.02881 44 O 0.00005 0.00185 1.48384 45 O -0.00078 -0.01561 1.41355 46 O -0.00070 0.01522 1.41564 47 Ru -0.00072 -0.00342 1.63550 48 Ru 0.00168 0.08764 -2.41868 49 Ru 0.00698 0.01477 0.03955 50 Ru -0.00044 0.12239 -0.27870 51 Ru 0.00478 -0.00427 0.01189 52 Ru 0.00857 0.01741 0.00020 53 Ru -0.00217 0.00214 -0.01201 54 Ru 0.00377 -0.01222 -0.01584 55 Ru -0.00086 -0.00541 1.65347 56 Ru 0.00274 -0.00448 -2.38299 57 Ru 0.01674 -0.11178 0.37580 58 Ru -0.00375 0.00170 -0.24315 59 Ru 0.00464 -0.00614 0.00539 60 Ru 0.00084 -0.00421 0.00784 61 Ru 0.00033 0.00447 1.64039 62 Ru -0.00028 -0.08464 -2.41886 63 Ru 0.00885 0.08263 0.33990 64 Ru -0.00567 -0.16663 -0.33312 65 Ru -0.00106 0.00475 -0.00402 66 Ru -0.00364 -0.02909 0.01422 67 Ru -0.00636 0.01762 -0.00874 68 O 0.01194 -0.04014 -0.00081 69 O 0.00104 0.01235 0.01297 70 Ti -0.00505 0.01089 -0.02797 71 Ti 0.03559 -0.03656 -0.04024 72 Ti 0.00816 0.05662 0.07509 73 O -0.02643 0.02701 0.02169 74 O 0.03005 0.02735 0.03911 75 O -0.03358 -0.01214 -0.03703 76 H -0.04383 -0.00278 -0.08540 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti Oi O Ti O O O ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201295 0.001033 20.138305 ( 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 0.027745 -0.012411 23.398076 ( 0.0000, 0.0000, 0.0000) 9 O 3.189710 -0.013058 22.819406 ( 0.0000, 0.0000, 0.0000) 10 O 1.237054 1.540590 21.425274 ( 0.0000, 0.0000, 0.0000) 11 O 5.165933 1.539441 21.438232 ( 0.0000, 0.0000, 0.0000) 12 O 0.008452 -0.057830 25.740772 ( 0.0000, 0.0000, 0.0000) 13 O 4.449654 1.516711 24.781601 ( 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 3.205128 3.104298 20.175457 ( 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 0.030731 3.055227 23.446381 ( 0.0000, 0.0000, 0.0000) 23 O 3.195186 3.082346 22.553811 ( 0.0000, 0.0000, 0.0000) 24 O 1.229400 4.654798 21.441471 ( 0.0000, 0.0000, 0.0000) 25 O 5.173216 4.656655 21.453881 ( 0.0000, 0.0000, 0.0000) 26 O 0.012112 2.919657 26.090682 ( 0.0000, 0.0000, 0.0000) 27 O 4.508571 4.609049 24.916446 ( 0.0000, 0.0000, 0.0000) 28 O 1.905743 4.679329 25.039682 ( 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 3.203364 6.207308 20.172110 ( 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 0.018784 6.369816 23.345065 ( 0.0000, 0.0000, 0.0000) 38 O 3.198053 6.226422 22.553366 ( 0.0000, 0.0000, 0.0000) 39 O 1.254033 7.791348 21.396703 ( 0.0000, 0.0000, 0.0000) 40 O 5.149783 7.790821 21.404256 ( 0.0000, 0.0000, 0.0000) 41 O -0.131823 6.260338 26.021095 ( 0.0000, 0.0000, 0.0000) 42 O 4.446334 7.766543 24.748957 ( 0.0000, 0.0000, 0.0000) 43 O 1.978837 7.722004 24.837344 ( 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 0.003719 -0.008387 21.409085 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198710 1.487862 21.490285 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213250 -0.034995 25.034827 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006966 1.492435 24.710214 ( 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 0.004665 3.100396 21.451883 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200828 4.656642 21.457367 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003645 6.228744 21.458268 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201071 7.818458 21.478449 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.031388 7.738411 24.672004 ( 0.0000, 0.0000, 0.0000) 68 O 3.233343 -0.018385 26.709896 ( 0.0000, 0.0000, 0.0000) 69 O 1.966067 1.505818 24.797013 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.284329 6.139930 25.348469 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.190925 3.122656 25.344833 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.017336 4.352721 25.058761 ( 0.0000, 0.0000, 0.0000) 73 O 3.245572 2.937488 26.972638 ( 0.0000, 0.0000, 0.0000) 74 O 3.431566 6.335756 26.979791 ( 0.0000, 0.0000, 0.0000) 75 O 0.198136 6.448544 27.406256 ( 0.0000, 0.0000, 0.0000) 76 H -0.706689 6.438421 27.803108 ( 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 04:53:58 -3.69 +inf -551.458690 2 1 iter: 2 04:54:59 -2.52 -2.58 -559.806036 3 1 iter: 3 04:56:00 -2.74 -1.65 -551.426618 3 1 iter: 4 04:57:02 -3.50 -2.73 -551.381361 3 1 iter: 5 04:58:03 -4.11 -3.27 -551.370873 3 1 iter: 6 04:59:04 -4.53 -3.68 -551.369618 3 1 iter: 7 05:00:05 -4.98 -3.86 -551.369056 2 1 iter: 8 05:01:06 -5.28 -3.98 -551.368651 3 1 iter: 9 05:02:08 -5.70 -4.11 -551.368419 2 1 iter: 10 05:03:09 -5.86 -4.19 -551.367830 2 1 iter: 11 05:04:10 -6.35 -4.19 -551.368951 2 1 iter: 12 05:05:11 -6.37 -3.98 -551.368042 2 1 iter: 13 05:06:12 -6.49 -4.41 -551.367811 2 1 iter: 14 05:07:13 -6.90 -4.40 -551.367959 2 1 iter: 15 05:08:14 -7.14 -4.64 -551.367856 2 1 iter: 16 05:09:15 -7.29 -4.49 -551.367980 2 1 iter: 17 05:10:17 -7.26 -4.75 -551.368188 2 1 iter: 18 05:11:18 -7.78 -4.74 -551.368055 2 1 Converged after 18 iterations. Dipole moment: (-66.965598, -37.484109, -0.554969) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +437.585336 Potential: -605.684200 External: +0.000000 XC: -408.630111 Entropy (-ST): -1.537986 Local: +26.129913 -------------------------- Free energy: -552.137048 Extrapolated: -551.368055 Dipole-layer corrected work functions: 5.684185, 7.367912 eV Fermi level: -6.52605 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.63835 0.50303 0 341 -6.62124 0.48100 0 342 -6.49416 0.28063 0 343 -6.47241 0.24603 1 340 -6.63338 0.49682 1 341 -6.59937 0.45033 1 342 -6.53688 0.35138 1 343 -6.49571 0.28315 No gap Forces in eV/Ang: 0 O 0.00054 0.00932 -0.30395 1 O -0.00233 -0.00350 0.49740 2 O -0.45869 -0.00644 -0.66058 3 O 0.45863 -0.00595 -0.66142 4 O -0.00019 0.00041 -0.00182 5 O -0.00563 0.06740 0.23352 6 O 0.00189 0.02973 -0.08239 7 O 0.00278 0.03235 -0.07291 8 O 0.01412 -0.01214 -0.01371 9 O -0.00858 -0.00843 -0.00204 10 O -0.00035 -0.00833 -0.00216 11 O 0.00969 -0.00961 0.02273 12 O -0.02265 0.01531 -0.00678 13 O -0.01048 -0.02462 0.01643 14 O 0.00112 -0.01124 -0.36038 15 O -0.00437 -0.00074 0.54783 16 O -0.44837 -0.00068 -0.64860 17 O 0.44869 -0.00097 -0.64823 18 O -0.00332 -0.00483 -0.00010 19 O -0.01271 -0.07171 0.61324 20 O -0.04894 -0.00705 -0.04197 21 O 0.05467 -0.00814 -0.03169 22 O -0.02227 -0.01568 0.01175 23 O 0.00172 0.00780 -0.00549 24 O 0.00583 0.00887 -0.00696 25 O 0.00950 0.00088 0.00682 26 O -0.02248 -0.03916 -0.02019 27 O -0.00150 0.00698 -0.00385 28 O 0.03118 -0.02451 -0.03261 29 O 0.00231 0.01108 -0.33880 30 O -0.00248 0.00856 0.54585 31 O -0.45715 0.00649 -0.66068 32 O 0.45822 0.00596 -0.66133 33 O -0.00598 0.00336 0.00457 34 O -0.00063 0.07428 0.51814 35 O 0.00120 -0.03421 -0.07401 36 O 0.00229 -0.03606 -0.06716 37 O 0.01245 -0.01118 0.01118 38 O 0.00326 -0.00542 0.01761 39 O -0.00056 -0.00375 -0.01536 40 O -0.00666 0.00169 0.01293 41 O -0.01002 0.03295 0.06583 42 O 0.00119 -0.01355 -0.00056 43 O 0.00706 0.01152 -0.02769 44 O 0.00007 0.00139 1.47977 45 O -0.00078 -0.01550 1.40947 46 O -0.00065 0.01587 1.41148 47 Ru -0.00073 -0.00372 1.63604 48 Ru 0.00168 0.08756 -2.42327 49 Ru 0.00628 0.01285 0.04155 50 Ru -0.00002 0.12156 -0.28029 51 Ru 0.01031 0.00150 0.00712 52 Ru 0.00096 0.02236 -0.00901 53 Ru 0.00996 0.01148 -0.00176 54 Ru 0.01176 -0.02149 -0.02927 55 Ru -0.00084 -0.00538 1.65378 56 Ru 0.00269 -0.00443 -2.38771 57 Ru 0.01595 -0.11306 0.37352 58 Ru -0.00377 0.00302 -0.24526 59 Ru 0.01081 0.00309 0.01232 60 Ru -0.00060 -0.00834 0.00970 61 Ru 0.00034 0.00477 1.64092 62 Ru -0.00036 -0.08468 -2.42415 63 Ru 0.00801 0.08277 0.34006 64 Ru -0.00555 -0.16650 -0.33390 65 Ru -0.00783 0.00397 -0.00627 66 Ru -0.00438 -0.04528 0.00130 67 Ru -0.01527 0.01575 -0.00525 68 O 0.01145 -0.02977 -0.00124 69 O 0.00405 0.00280 0.01309 70 Ti -0.00415 -0.00169 -0.00158 71 Ti 0.02913 -0.02765 -0.02637 72 Ti 0.03173 0.03711 0.05886 73 O -0.01958 0.03330 0.00448 74 O 0.02107 0.02153 0.00941 75 O -0.00641 -0.01032 -0.06984 76 H -0.06696 0.00087 -0.05246 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O Ti Oi O Ti O O O ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200742 -0.000219 20.138889 ( 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 0.028441 -0.014998 23.401247 ( 0.0000, 0.0000, 0.0000) 9 O 3.189312 -0.014568 22.817313 ( 0.0000, 0.0000, 0.0000) 10 O 1.237283 1.540529 21.425476 ( 0.0000, 0.0000, 0.0000) 11 O 5.165097 1.539634 21.440036 ( 0.0000, 0.0000, 0.0000) 12 O 0.006823 -0.058357 25.740970 ( 0.0000, 0.0000, 0.0000) 13 O 4.450116 1.513830 24.783205 ( 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 3.204354 3.102490 20.174752 ( 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 0.029198 3.051601 23.445869 ( 0.0000, 0.0000, 0.0000) 23 O 3.194366 3.080564 22.553711 ( 0.0000, 0.0000, 0.0000) 24 O 1.228046 4.654109 21.440755 ( 0.0000, 0.0000, 0.0000) 25 O 5.174811 4.655716 21.456720 ( 0.0000, 0.0000, 0.0000) 26 O 0.008491 2.916864 26.087820 ( 0.0000, 0.0000, 0.0000) 27 O 4.510273 4.609091 24.906814 ( 0.0000, 0.0000, 0.0000) 28 O 1.906495 4.676532 25.032164 ( 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 3.202290 6.207363 20.172352 ( 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 0.019824 6.367248 23.347052 ( 0.0000, 0.0000, 0.0000) 38 O 3.197477 6.225507 22.555294 ( 0.0000, 0.0000, 0.0000) 39 O 1.254622 7.789982 21.395053 ( 0.0000, 0.0000, 0.0000) 40 O 5.147650 7.789551 21.404460 ( 0.0000, 0.0000, 0.0000) 41 O -0.130632 6.262400 26.023785 ( 0.0000, 0.0000, 0.0000) 42 O 4.448235 7.763475 24.747575 ( 0.0000, 0.0000, 0.0000) 43 O 1.979535 7.723409 24.832795 ( 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 0.003123 -0.009659 21.410244 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199059 1.487393 21.490206 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212925 -0.037286 25.032919 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006123 1.492197 24.711302 ( 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 0.004443 3.099009 21.452261 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200784 4.656329 21.456996 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003784 6.228227 21.459027 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200497 7.817798 21.478999 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.032021 7.738737 24.672267 ( 0.0000, 0.0000, 0.0000) 68 O 3.236938 -0.030915 26.708211 ( 0.0000, 0.0000, 0.0000) 69 O 1.966575 1.505102 24.799990 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.283079 6.140770 25.342463 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192549 3.118419 25.339105 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.014970 4.357662 25.062894 ( 0.0000, 0.0000, 0.0000) 73 O 3.247365 2.942322 26.967965 ( 0.0000, 0.0000, 0.0000) 74 O 3.434989 6.334294 26.974389 ( 0.0000, 0.0000, 0.0000) 75 O 0.189701 6.451689 27.409746 ( 0.0000, 0.0000, 0.0000) 76 H -0.721821 6.439526 27.791721 ( 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 05:13:30 -2.66 +inf -551.480073 3 1 iter: 2 05:14:32 -2.51 -2.63 -559.178472 3 1 iter: 3 05:15:33 -2.77 -1.65 -551.383725 3 1 iter: 4 05:16:34 -3.39 -2.98 -551.371207 3 1 iter: 5 05:17:35 -4.02 -3.36 -551.370759 3 1 iter: 6 05:18:36 -4.42 -3.50 -551.371331 3 1 iter: 7 05:19:38 -4.93 -3.61 -551.369678 3 1 iter: 8 05:20:39 -4.81 -3.56 -551.372024 2 1 iter: 9 05:21:40 -5.00 -3.55 -551.369906 2 1 iter: 10 05:22:41 -5.27 -3.97 -551.369631 2 1 iter: 11 05:23:42 -5.63 -4.08 -551.369768 2 1 iter: 12 05:24:43 -6.00 -4.14 -551.370102 2 1 iter: 13 05:25:44 -6.47 -4.28 -551.369601 2 1 iter: 14 05:26:45 -6.47 -4.19 -551.370225 2 1 iter: 15 05:27:47 -6.64 -4.20 -551.369886 2 1 iter: 16 05:28:48 -6.59 -4.48 -551.369945 2 1 iter: 17 05:29:49 -6.94 -4.57 -551.369855 2 1 iter: 18 05:30:50 -7.17 -4.64 -551.370025 2 1 iter: 19 05:31:52 -7.31 -4.55 -551.369671 2 1 iter: 20 05:32:53 -7.41 -4.56 -551.369917 2 1 Converged after 20 iterations. Dipole moment: (-66.709802, -35.671742, -0.555525) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +437.639173 Potential: -605.740357 External: +0.000000 XC: -408.641716 Entropy (-ST): -1.538193 Local: +26.142079 -------------------------- Free energy: -552.139014 Extrapolated: -551.369917 Dipole-layer corrected work functions: 5.683656, 7.369071 eV Fermi level: -6.52636 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.63874 0.50312 0 341 -6.62202 0.48162 0 342 -6.49403 0.27991 0 343 -6.47372 0.24756 1 340 -6.63360 0.49670 1 341 -6.59943 0.44996 1 342 -6.53732 0.35157 1 343 -6.49645 0.28384 No gap Forces in eV/Ang: 0 O 0.00057 0.00899 -0.30300 1 O -0.00189 -0.00289 0.49844 2 O -0.45813 -0.00636 -0.66051 3 O 0.45799 -0.00589 -0.66128 4 O 0.00481 0.01531 -0.01571 5 O -0.00903 0.06564 0.24655 6 O 0.00188 0.02791 -0.08203 7 O 0.00221 0.03078 -0.07348 8 O 0.00261 0.02579 -0.08336 9 O -0.01186 -0.00272 0.03011 10 O -0.01017 -0.03210 -0.00349 11 O 0.02450 -0.03327 0.00664 12 O -0.00859 0.02067 0.01323 13 O -0.03301 -0.02056 -0.00191 14 O 0.00107 -0.01231 -0.35969 15 O -0.00386 0.00001 0.54779 16 O -0.44761 -0.00072 -0.64853 17 O 0.44792 -0.00094 -0.64809 18 O 0.00247 0.01539 0.01441 19 O -0.01419 -0.07551 0.61617 20 O -0.04928 -0.00719 -0.04024 21 O 0.05455 -0.00867 -0.03131 22 O -0.01379 -0.00581 0.03155 23 O 0.00962 0.03374 -0.00892 24 O 0.03188 0.00877 -0.00128 25 O -0.00851 0.01357 0.01112 26 O -0.02030 0.01998 -0.02156 27 O -0.02080 -0.00448 0.01709 28 O 0.02367 -0.02799 0.01388 29 O 0.00228 0.01127 -0.33812 30 O -0.00170 0.00837 0.54654 31 O -0.45678 0.00644 -0.66067 32 O 0.45775 0.00587 -0.66125 33 O 0.00330 -0.00940 0.00459 34 O -0.00263 0.07331 0.52107 35 O 0.00109 -0.03464 -0.07382 36 O 0.00198 -0.03617 -0.06784 37 O 0.01937 -0.00096 -0.00490 38 O 0.00568 -0.01002 -0.00741 39 O -0.01856 0.01325 0.00920 40 O 0.02776 0.01552 0.02339 41 O 0.03072 -0.00315 -0.01243 42 O -0.00954 -0.01020 -0.02157 43 O -0.00101 -0.02499 -0.01702 44 O 0.00010 0.00137 1.48402 45 O -0.00077 -0.01533 1.41319 46 O -0.00055 0.01662 1.41574 47 Ru -0.00071 -0.00346 1.63547 48 Ru 0.00168 0.08779 -2.41881 49 Ru 0.00414 0.00793 0.05009 50 Ru 0.00119 0.12128 -0.27632 51 Ru 0.01817 0.00742 -0.00204 52 Ru -0.01467 0.01487 -0.02335 53 Ru 0.03820 0.01400 0.01261 54 Ru 0.02884 -0.02848 -0.04441 55 Ru -0.00081 -0.00546 1.65295 56 Ru 0.00247 -0.00532 -2.38306 57 Ru 0.01324 -0.11819 0.37260 58 Ru -0.00283 0.00544 -0.24181 59 Ru 0.01476 0.01734 0.03585 60 Ru -0.00295 -0.01718 0.02846 61 Ru 0.00035 0.00469 1.64046 62 Ru -0.00052 -0.08431 -2.41949 63 Ru 0.00469 0.08371 0.34455 64 Ru -0.00429 -0.16547 -0.32620 65 Ru -0.01419 -0.00299 -0.00725 66 Ru -0.00647 -0.06756 -0.01860 67 Ru -0.03529 -0.00180 -0.00796 68 O 0.01448 0.01076 0.01009 69 O -0.00158 -0.02218 0.00178 70 Ti 0.01278 -0.04747 -0.00856 71 Ti 0.02421 0.01458 -0.03056 72 Ti 0.07021 -0.01544 0.00861 73 O -0.01692 0.02412 -0.01367 74 O -0.01513 0.03126 0.00683 75 O -0.08396 -0.00988 -0.02859 76 H -0.03857 0.01123 0.00448 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O Ti Oi O Ti O O O ORu O O OOu O O Ru Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200584 -0.000390 20.138626 ( 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 0.028316 -0.015208 23.401171 ( 0.0000, 0.0000, 0.0000) 9 O 3.189145 -0.015008 22.817395 ( 0.0000, 0.0000, 0.0000) 10 O 1.237013 1.539832 21.425562 ( 0.0000, 0.0000, 0.0000) 11 O 5.165040 1.539070 21.440318 ( 0.0000, 0.0000, 0.0000) 12 O 0.006625 -0.058376 25.741662 ( 0.0000, 0.0000, 0.0000) 13 O 4.449663 1.512724 24.783423 ( 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 3.204171 3.102189 20.174793 ( 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 0.028910 3.050343 23.446140 ( 0.0000, 0.0000, 0.0000) 23 O 3.194125 3.080259 22.553451 ( 0.0000, 0.0000, 0.0000) 24 O 1.228137 4.653691 21.440580 ( 0.0000, 0.0000, 0.0000) 25 O 5.174975 4.655568 21.458133 ( 0.0000, 0.0000, 0.0000) 26 O 0.006995 2.917173 26.086859 ( 0.0000, 0.0000, 0.0000) 27 O 4.509942 4.609001 24.902346 ( 0.0000, 0.0000, 0.0000) 28 O 1.906577 4.675418 25.029915 ( 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 3.202057 6.207150 20.172413 ( 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 0.020418 6.366308 23.347581 ( 0.0000, 0.0000, 0.0000) 38 O 3.197249 6.225255 22.555285 ( 0.0000, 0.0000, 0.0000) 39 O 1.254328 7.789819 21.395112 ( 0.0000, 0.0000, 0.0000) 40 O 5.147610 7.789286 21.404675 ( 0.0000, 0.0000, 0.0000) 41 O -0.128502 6.262532 26.024474 ( 0.0000, 0.0000, 0.0000) 42 O 4.448785 7.762120 24.746296 ( 0.0000, 0.0000, 0.0000) 43 O 1.979747 7.723014 24.831112 ( 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 0.003031 -0.009945 21.410667 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198730 1.487231 21.489845 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213543 -0.038089 25.032345 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006185 1.491526 24.711492 ( 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 0.004433 3.098665 21.452814 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200641 4.655823 21.457238 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003620 6.227832 21.459308 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200226 7.816748 21.478754 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.031817 7.738568 24.672424 ( 0.0000, 0.0000, 0.0000) 68 O 3.238462 -0.035460 26.707726 ( 0.0000, 0.0000, 0.0000) 69 O 1.966654 1.504166 24.801027 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.282749 6.139890 25.339194 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192747 3.117700 25.336205 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.014835 4.358546 25.062991 ( 0.0000, 0.0000, 0.0000) 73 O 3.248639 2.944061 26.965751 ( 0.0000, 0.0000, 0.0000) 74 O 3.435639 6.333682 26.971953 ( 0.0000, 0.0000, 0.0000) 75 O 0.184416 6.452823 27.410866 ( 0.0000, 0.0000, 0.0000) 76 H -0.728201 6.440269 27.788382 ( 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 05:35:04 -3.41 +inf -551.401765 3 1 iter: 2 05:36:05 -2.99 -2.79 -553.852364 3 1 iter: 3 05:37:06 -3.14 -1.92 -551.396412 3 1 iter: 4 05:38:07 -3.91 -2.94 -551.374907 3 1 iter: 5 05:39:08 -4.46 -3.51 -551.372194 2 1 iter: 6 05:40:09 -4.94 -3.76 -551.371244 2 1 iter: 7 05:41:10 -5.41 -4.00 -551.370945 2 1 iter: 8 05:42:11 -5.50 -4.05 -551.370413 2 1 iter: 9 05:43:12 -5.70 -4.05 -551.370687 2 1 iter: 10 05:44:13 -5.97 -4.30 -551.370521 2 1 iter: 11 05:45:14 -6.30 -4.31 -551.371172 2 1 iter: 12 05:46:15 -6.71 -4.22 -551.370593 2 1 iter: 13 05:47:16 -6.94 -4.42 -551.370915 2 1 iter: 14 05:48:17 -7.04 -4.35 -551.370949 2 1 iter: 15 05:49:19 -7.15 -4.45 -551.370753 2 1 iter: 16 05:50:20 -7.32 -4.81 -551.370679 2 1 iter: 17 05:51:21 -7.76 -4.93 -551.370789 2 1 Converged after 17 iterations. Dipole moment: (-66.742218, -35.137644, -0.556577) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +437.677108 Potential: -605.770093 External: +0.000000 XC: -408.655837 Entropy (-ST): -1.538588 Local: +26.147328 -------------------------- Free energy: -552.140083 Extrapolated: -551.370789 Dipole-layer corrected work functions: 5.683780, 7.372388 eV Fermi level: -6.52808 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.63992 0.50245 0 341 -6.62364 0.48149 0 342 -6.49561 0.27967 0 343 -6.47556 0.24775 1 340 -6.63537 0.49676 1 341 -6.60120 0.45005 1 342 -6.53905 0.35159 1 343 -6.49807 0.28369 No gap Forces in eV/Ang: 0 O 0.00049 0.00889 -0.30416 1 O -0.00183 -0.00308 0.49734 2 O -0.45830 -0.00654 -0.66022 3 O 0.45817 -0.00611 -0.66097 4 O 0.00607 0.01071 -0.00760 5 O -0.01005 0.06456 0.24830 6 O 0.00215 0.02772 -0.08230 7 O 0.00210 0.03053 -0.07450 8 O 0.00426 0.01730 -0.06955 9 O -0.01165 -0.00679 0.01728 10 O -0.00755 -0.02146 -0.00318 11 O 0.01916 -0.02345 0.00365 12 O -0.00730 0.01374 -0.00009 13 O -0.01873 -0.01897 -0.00772 14 O 0.00094 -0.01267 -0.36071 15 O -0.00379 0.00019 0.54724 16 O -0.44777 -0.00056 -0.64822 17 O 0.44812 -0.00076 -0.64781 18 O 0.00474 0.01554 0.01221 19 O -0.01591 -0.07662 0.62077 20 O -0.04937 -0.00718 -0.03889 21 O 0.05487 -0.00882 -0.03179 22 O -0.00979 -0.01300 0.02588 23 O 0.00858 0.02704 -0.00262 24 O 0.02719 0.00940 0.00180 25 O -0.00874 0.01359 0.00676 26 O -0.01194 0.01850 -0.02278 27 O -0.01163 -0.01504 0.02736 28 O 0.02136 -0.03290 0.01810 29 O 0.00218 0.01135 -0.33950 30 O -0.00159 0.00871 0.54602 31 O -0.45700 0.00646 -0.66034 32 O 0.45796 0.00588 -0.66092 33 O 0.00603 -0.01653 0.00534 34 O -0.00530 0.07194 0.52330 35 O 0.00134 -0.03491 -0.07414 36 O 0.00181 -0.03620 -0.06912 37 O 0.01821 0.00149 -0.01013 38 O 0.00572 -0.01438 -0.00346 39 O -0.01619 0.00844 0.00923 40 O 0.02510 0.01218 0.02517 41 O 0.03068 -0.02019 -0.05469 42 O -0.00750 -0.00998 -0.02518 43 O -0.00303 -0.02393 -0.01574 44 O 0.00009 0.00093 1.48255 45 O -0.00074 -0.01517 1.41196 46 O -0.00053 0.01699 1.41412 47 Ru -0.00070 -0.00387 1.63574 48 Ru 0.00163 0.08730 -2.41995 49 Ru 0.00422 0.00728 0.04724 50 Ru 0.00072 0.12116 -0.27609 51 Ru 0.01439 0.00472 -0.00977 52 Ru -0.00929 0.00418 -0.01806 53 Ru 0.02632 0.00477 0.01785 54 Ru 0.02376 -0.01866 -0.03524 55 Ru -0.00083 -0.00547 1.65304 56 Ru 0.00234 -0.00484 -2.38434 57 Ru 0.01330 -0.11821 0.37178 58 Ru -0.00283 0.00567 -0.24148 59 Ru 0.01223 0.01559 0.03248 60 Ru 0.00089 -0.00996 0.01501 61 Ru 0.00031 0.00511 1.64079 62 Ru -0.00056 -0.08440 -2.42134 63 Ru 0.00468 0.08303 0.34323 64 Ru -0.00437 -0.16495 -0.32638 65 Ru -0.00904 0.00007 -0.00616 66 Ru -0.00436 -0.04353 -0.01912 67 Ru -0.02418 0.00065 -0.01029 68 O 0.01547 0.00835 0.00415 69 O -0.00316 -0.01669 0.00051 70 Ti 0.01472 -0.04172 0.02339 71 Ti 0.02992 0.01221 -0.00401 72 Ti 0.06225 -0.01986 0.01120 73 O -0.01787 0.02761 -0.04273 74 O -0.02533 0.02048 -0.02676 75 O -0.02971 -0.00154 -0.00491 76 H -0.07407 0.00972 0.01731 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O O Ti Oi O Ti O O O ORu O O OOu O O Ru Ru O ORu O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199856 -0.001418 20.137590 ( 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 0.027813 -0.016591 23.400819 ( 0.0000, 0.0000, 0.0000) 9 O 3.188159 -0.017597 22.817319 ( 0.0000, 0.0000, 0.0000) 10 O 1.235681 1.536500 21.425995 ( 0.0000, 0.0000, 0.0000) 11 O 5.164662 1.536385 21.441754 ( 0.0000, 0.0000, 0.0000) 12 O 0.005512 -0.058678 25.744662 ( 0.0000, 0.0000, 0.0000) 13 O 4.447812 1.506766 24.784284 ( 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 3.203338 3.100703 20.175003 ( 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 0.027442 3.043189 23.447475 ( 0.0000, 0.0000, 0.0000) 23 O 3.192892 3.078590 22.552335 ( 0.0000, 0.0000, 0.0000) 24 O 1.228581 4.651628 21.439796 ( 0.0000, 0.0000, 0.0000) 25 O 5.175818 4.654891 21.465417 ( 0.0000, 0.0000, 0.0000) 26 O -0.000618 2.918764 26.081524 ( 0.0000, 0.0000, 0.0000) 27 O 4.508645 4.607831 24.879681 ( 0.0000, 0.0000, 0.0000) 28 O 1.907105 4.668992 25.018398 ( 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 3.200986 6.205580 20.172836 ( 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 0.023649 6.361515 23.350038 ( 0.0000, 0.0000, 0.0000) 38 O 3.196096 6.223581 22.555416 ( 0.0000, 0.0000, 0.0000) 39 O 1.252795 7.788788 21.395437 ( 0.0000, 0.0000, 0.0000) 40 O 5.147427 7.787827 21.406121 ( 0.0000, 0.0000, 0.0000) 41 O -0.116993 6.262320 26.025864 ( 0.0000, 0.0000, 0.0000) 42 O 4.451734 7.754921 24.739216 ( 0.0000, 0.0000, 0.0000) 43 O 1.980754 7.720866 24.822121 ( 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 0.002482 -0.011566 21.412487 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197185 1.485885 21.488065 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216457 -0.042766 25.029649 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006460 1.488313 24.712663 ( 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 0.004342 3.096865 21.455865 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200076 4.653409 21.458062 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002943 6.225891 21.460807 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198848 7.811965 21.477337 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.031067 7.737814 24.673029 ( 0.0000, 0.0000, 0.0000) 68 O 3.246710 -0.059527 26.704942 ( 0.0000, 0.0000, 0.0000) 69 O 1.966947 1.499355 24.806453 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.281235 6.135177 25.323346 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194394 3.113873 25.321865 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.014201 4.362941 25.063848 ( 0.0000, 0.0000, 0.0000) 73 O 3.255080 2.953630 26.952529 ( 0.0000, 0.0000, 0.0000) 74 O 3.438417 6.330207 26.957560 ( 0.0000, 0.0000, 0.0000) 75 O 0.158546 6.459181 27.417876 ( 0.0000, 0.0000, 0.0000) 76 H -0.764174 6.444189 27.771336 ( 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 05:53:32 -2.01 +inf -551.591872 4 1 iter: 2 05:54:33 -2.09 -2.46 -566.468090 35 1 iter: 3 05:55:35 -2.43 -1.54 -551.480440 4 1 iter: 4 05:56:36 -2.91 -2.63 -551.385897 3 1 iter: 5 05:57:38 -3.60 -2.90 -551.375915 3 1 iter: 6 05:58:39 -4.04 -3.26 -551.375042 2 1 iter: 7 05:59:41 -4.36 -3.37 -551.373807 3 1 iter: 8 06:00:42 -4.23 -3.18 -551.381951 3 1 iter: 9 06:01:43 -4.40 -3.16 -551.372942 3 1 iter: 10 06:02:45 -4.72 -3.59 -551.374761 3 1 iter: 11 06:03:46 -5.02 -3.57 -551.372900 3 1 iter: 12 06:04:47 -5.23 -3.69 -551.374865 3 1 iter: 13 06:05:49 -5.58 -3.68 -551.372910 3 1 iter: 14 06:06:50 -5.85 -4.01 -551.374266 2 1 iter: 15 06:07:51 -6.02 -3.75 -551.373004 2 1 iter: 16 06:08:53 -6.12 -4.11 -551.373468 2 1 iter: 17 06:09:54 -6.02 -4.01 -551.372505 3 1 iter: 18 06:10:55 -6.26 -4.08 -551.373166 2 1 iter: 19 06:11:57 -6.29 -4.24 -551.372733 2 1 iter: 20 06:12:58 -6.31 -4.31 -551.373020 2 1 iter: 21 06:13:59 -6.43 -4.24 -551.372579 2 1 iter: 22 06:15:01 -6.56 -4.22 -551.372817 2 1 iter: 23 06:16:02 -6.83 -4.61 -551.372546 2 1 iter: 24 06:17:03 -6.89 -4.30 -551.373287 2 1 iter: 25 06:18:05 -6.84 -4.31 -551.372851 2 1 iter: 26 06:19:06 -7.01 -4.76 -551.372846 2 1 iter: 27 06:20:07 -7.16 -4.78 -551.372806 2 1 iter: 28 06:21:08 -7.53 -4.70 -551.372882 2 1 Converged after 28 iterations. Dipole moment: (-66.867552, -32.181039, -0.559214) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +438.149045 Potential: -606.208268 External: +0.000000 XC: -408.733571 Entropy (-ST): -1.540438 Local: +26.190132 -------------------------- Free energy: -552.143101 Extrapolated: -551.372882 Dipole-layer corrected work functions: 5.684203, 7.380811 eV Fermi level: -6.53251 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.64247 0.50012 0 341 -6.62787 0.48123 0 342 -6.49877 0.27763 0 343 -6.48054 0.24862 1 340 -6.63990 0.49690 1 341 -6.60584 0.45036 1 342 -6.54338 0.35143 1 343 -6.50225 0.28329 No gap Forces in eV/Ang: 0 O 0.00040 0.00870 -0.30414 1 O -0.00160 -0.00207 0.49473 2 O -0.45799 -0.00642 -0.66086 3 O 0.45784 -0.00603 -0.66142 4 O 0.00850 0.00454 0.00783 5 O -0.01169 0.05858 0.25634 6 O 0.00215 0.02645 -0.08274 7 O 0.00180 0.02951 -0.07553 8 O 0.00925 0.00386 -0.03789 9 O -0.01400 -0.01609 -0.01172 10 O 0.00383 0.01107 -0.00466 11 O 0.00546 0.00745 -0.00681 12 O -0.00670 -0.00863 -0.02691 13 O 0.01432 -0.02910 -0.02850 14 O 0.00055 -0.01396 -0.36085 15 O -0.00336 0.00083 0.54813 16 O -0.44731 -0.00087 -0.64886 17 O 0.44773 -0.00098 -0.64839 18 O 0.00803 0.01184 0.00757 19 O -0.01864 -0.07951 0.63593 20 O -0.04922 -0.00832 -0.03821 21 O 0.05415 -0.01021 -0.03321 22 O 0.00739 -0.01934 -0.01285 23 O 0.01166 0.01756 0.02458 24 O 0.01112 0.01012 0.01608 25 O -0.01956 0.01223 -0.01805 26 O 0.02928 0.00612 0.02848 27 O -0.00691 0.00767 0.05075 28 O -0.03427 -0.02157 -0.00021 29 O 0.00199 0.01120 -0.34082 30 O -0.00093 0.00882 0.54740 31 O -0.45684 0.00654 -0.66109 32 O 0.45762 0.00597 -0.66151 33 O 0.01126 -0.02516 0.00502 34 O -0.01193 0.06730 0.53336 35 O 0.00141 -0.03619 -0.07386 36 O 0.00092 -0.03728 -0.07020 37 O 0.00627 0.01420 -0.04129 38 O 0.00854 -0.02754 0.01332 39 O -0.00065 -0.00329 0.00606 40 O 0.01574 -0.00126 0.02851 41 O 0.00560 -0.04851 -0.04821 42 O -0.01002 0.03166 -0.01933 43 O -0.00638 -0.03570 -0.01664 44 O 0.00005 0.00160 1.48095 45 O -0.00063 -0.01479 1.41015 46 O -0.00045 0.01655 1.41221 47 Ru -0.00066 -0.00325 1.63567 48 Ru 0.00151 0.08706 -2.42143 49 Ru 0.00344 0.00646 0.04375 50 Ru 0.00059 0.12436 -0.27011 51 Ru 0.00383 0.00695 -0.02929 52 Ru 0.00758 -0.02572 -0.00051 53 Ru -0.01410 -0.02808 0.00898 54 Ru 0.00811 0.02699 -0.02156 55 Ru -0.00089 -0.00584 1.65276 56 Ru 0.00189 -0.00534 -2.38523 57 Ru 0.01076 -0.12159 0.36806 58 Ru 0.00061 0.00354 -0.23657 59 Ru 0.00406 0.00952 0.02984 60 Ru 0.01022 0.00778 -0.00606 61 Ru 0.00015 0.00491 1.64133 62 Ru -0.00059 -0.08413 -2.42189 63 Ru 0.00131 0.08111 0.33921 64 Ru -0.00269 -0.16260 -0.32084 65 Ru 0.01069 0.00552 0.00796 66 Ru 0.00074 0.02591 -0.01034 67 Ru 0.01377 -0.01303 -0.02965 68 O 0.00000 0.07276 0.03021 69 O 0.00043 -0.01791 -0.00412 70 Ti 0.00820 -0.00414 0.03638 71 Ti 0.04257 0.02052 0.02509 72 Ti 0.03788 -0.04510 -0.02343 73 O -0.01688 -0.01766 -0.04192 74 O -0.00425 0.00259 -0.09268 75 O -0.07154 0.00204 -0.02874 76 H -0.06142 0.01116 0.01746 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru OO O Ti OTi O Ti O O O ORu O O OOu O O Ru Ru O ORu O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199880 -0.001355 20.137179 ( 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 0.027644 -0.016345 23.399257 ( 0.0000, 0.0000, 0.0000) 9 O 3.187694 -0.018332 22.817684 ( 0.0000, 0.0000, 0.0000) 10 O 1.235226 1.535537 21.426007 ( 0.0000, 0.0000, 0.0000) 11 O 5.164873 1.535513 21.441738 ( 0.0000, 0.0000, 0.0000) 12 O 0.005386 -0.058708 25.745215 ( 0.0000, 0.0000, 0.0000) 13 O 4.447232 1.504979 24.783779 ( 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 3.203365 3.100827 20.175373 ( 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 0.027398 3.041410 23.447875 ( 0.0000, 0.0000, 0.0000) 23 O 3.192876 3.078792 22.552330 ( 0.0000, 0.0000, 0.0000) 24 O 1.229265 4.651293 21.439944 ( 0.0000, 0.0000, 0.0000) 25 O 5.175412 4.655092 21.466857 ( 0.0000, 0.0000, 0.0000) 26 O -0.001829 2.919957 26.080955 ( 0.0000, 0.0000, 0.0000) 27 O 4.507576 4.607637 24.875304 ( 0.0000, 0.0000, 0.0000) 28 O 1.906621 4.667201 25.016347 ( 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 3.201050 6.204703 20.173001 ( 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 0.024584 6.360764 23.349742 ( 0.0000, 0.0000, 0.0000) 38 O 3.196004 6.222850 22.555196 ( 0.0000, 0.0000, 0.0000) 39 O 1.252117 7.788739 21.396018 ( 0.0000, 0.0000, 0.0000) 40 O 5.148132 7.787645 21.407012 ( 0.0000, 0.0000, 0.0000) 41 O -0.113366 6.261150 26.025424 ( 0.0000, 0.0000, 0.0000) 42 O 4.452068 7.753785 24.736926 ( 0.0000, 0.0000, 0.0000) 43 O 1.980855 7.719265 24.819948 ( 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 0.002544 -0.011649 21.412402 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196692 1.485272 21.487466 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217332 -0.044119 25.029314 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006935 1.487615 24.712329 ( 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 0.004464 3.096760 21.457273 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200042 4.652752 21.458410 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002817 6.225470 21.461222 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198533 7.810743 21.476599 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.030814 7.737317 24.672684 ( 0.0000, 0.0000, 0.0000) 68 O 3.248551 -0.063282 26.704956 ( 0.0000, 0.0000, 0.0000) 69 O 1.966938 1.497655 24.807472 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.281124 6.133319 25.319917 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195233 3.113939 25.318689 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.015278 4.362588 25.062819 ( 0.0000, 0.0000, 0.0000) 73 O 3.256473 2.955329 26.948892 ( 0.0000, 0.0000, 0.0000) 74 O 3.438540 6.329561 26.952921 ( 0.0000, 0.0000, 0.0000) 75 O 0.150761 6.460433 27.418429 ( 0.0000, 0.0000, 0.0000) 76 H -0.773338 6.445389 27.768634 ( 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 06:23:20 -3.16 +inf -551.453790 4 1 iter: 2 06:24:21 -2.70 -2.70 -556.811550 3 1 iter: 3 06:25:23 -2.94 -1.72 -551.385698 3 1 iter: 4 06:26:24 -3.51 -3.03 -551.374964 3 1 iter: 5 06:27:25 -4.22 -3.38 -551.373625 3 1 iter: 6 06:28:27 -4.65 -3.71 -551.374012 2 1 iter: 7 06:29:28 -5.14 -3.86 -551.373276 3 1 iter: 8 06:30:29 -5.13 -3.70 -551.374594 2 1 iter: 9 06:31:31 -5.53 -3.84 -551.373652 2 1 iter: 10 06:32:32 -5.68 -4.10 -551.373813 2 1 iter: 11 06:33:33 -5.89 -4.21 -551.373623 3 1 iter: 12 06:34:34 -5.97 -4.14 -551.374421 3 1 iter: 13 06:35:35 -6.35 -4.07 -551.373605 2 1 iter: 14 06:36:37 -6.68 -4.39 -551.373994 2 1 iter: 15 06:37:38 -6.92 -4.34 -551.373947 2 1 iter: 16 06:38:40 -6.97 -4.45 -551.373830 2 1 iter: 17 06:39:41 -6.97 -4.64 -551.373696 2 1 iter: 18 06:40:42 -7.39 -4.74 -551.373839 2 1 iter: 19 06:41:43 -7.35 -4.64 -551.373577 2 1 iter: 20 06:42:45 -7.58 -4.59 -551.373687 2 1 Converged after 20 iterations. Dipole moment: (-67.039671, -31.728665, -0.559817) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +438.441266 Potential: -606.438650 External: +0.000000 XC: -408.795877 Entropy (-ST): -1.540781 Local: +26.189964 -------------------------- Free energy: -552.144078 Extrapolated: -551.373687 Dipole-layer corrected work functions: 5.684109, 7.382547 eV Fermi level: -6.53333 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.64266 0.49934 0 341 -6.62880 0.48137 0 342 -6.49922 0.27704 0 343 -6.48142 0.24871 1 340 -6.64089 0.49711 1 341 -6.60690 0.45070 1 342 -6.54420 0.35143 1 343 -6.50303 0.28322 No gap Forces in eV/Ang: 0 O 0.00042 0.00899 -0.30402 1 O -0.00173 -0.00201 0.49382 2 O -0.45842 -0.00649 -0.66099 3 O 0.45827 -0.00610 -0.66156 4 O 0.00794 -0.00905 0.01718 5 O -0.01177 0.05640 0.25438 6 O 0.00211 0.02702 -0.08314 7 O 0.00198 0.03005 -0.07589 8 O 0.01604 -0.01249 0.00876 9 O -0.01180 -0.01899 -0.03685 10 O 0.01376 0.03292 -0.00534 11 O -0.00745 0.02673 -0.00801 12 O -0.00510 -0.02326 -0.05373 13 O 0.03639 -0.02374 -0.02848 14 O 0.00054 -0.01405 -0.36110 15 O -0.00345 0.00090 0.54763 16 O -0.44781 -0.00085 -0.64892 17 O 0.44823 -0.00097 -0.64852 18 O 0.00955 0.00440 -0.00051 19 O -0.01982 -0.07854 0.64771 20 O -0.04903 -0.00854 -0.03749 21 O 0.05416 -0.01043 -0.03380 22 O 0.01425 -0.01074 -0.02762 23 O 0.00837 -0.00853 0.02272 24 O -0.00722 0.00930 0.01768 25 O -0.00912 0.00152 -0.03264 26 O 0.03675 -0.01528 0.03267 27 O 0.02807 0.00264 0.07195 28 O -0.03064 -0.01041 0.00189 29 O 0.00198 0.01097 -0.34110 30 O -0.00104 0.00894 0.54694 31 O -0.45722 0.00655 -0.66123 32 O 0.45794 0.00599 -0.66169 33 O 0.01143 -0.02252 0.00092 34 O -0.01408 0.06592 0.53804 35 O 0.00123 -0.03685 -0.07288 36 O 0.00112 -0.03776 -0.06953 37 O -0.00235 0.01748 -0.03328 38 O 0.00760 -0.01965 0.01375 39 O 0.01088 -0.01006 -0.00571 40 O -0.00202 -0.00675 0.01963 41 O -0.00452 -0.05868 -0.09206 42 O -0.00936 0.03875 -0.00769 43 O -0.00375 -0.01876 -0.00683 44 O 0.00001 0.00179 1.48261 45 O -0.00059 -0.01463 1.41179 46 O -0.00044 0.01619 1.41376 47 Ru -0.00063 -0.00314 1.63637 48 Ru 0.00149 0.08689 -2.42092 49 Ru 0.00418 0.00655 0.03836 50 Ru -0.00008 0.12651 -0.26819 51 Ru -0.00445 0.00093 -0.03568 52 Ru 0.01818 -0.02180 0.02018 53 Ru -0.03658 -0.03895 0.02670 54 Ru -0.00394 0.02052 -0.00147 55 Ru -0.00088 -0.00594 1.65361 56 Ru 0.00181 -0.00520 -2.38444 57 Ru 0.01139 -0.12061 0.37072 58 Ru 0.00061 0.00198 -0.23276 59 Ru -0.00270 0.00558 0.00266 60 Ru 0.01488 0.01306 -0.02279 61 Ru 0.00011 0.00488 1.64236 62 Ru -0.00052 -0.08417 -2.42106 63 Ru 0.00197 0.07908 0.33979 64 Ru -0.00273 -0.16305 -0.32048 65 Ru 0.01733 0.00551 0.00014 66 Ru 0.00778 0.05089 0.00361 67 Ru 0.02522 -0.00124 -0.03119 68 O -0.01536 0.07429 0.01569 69 O 0.00193 -0.00925 -0.00606 70 Ti -0.00537 0.01215 -0.00392 71 Ti 0.03766 0.00397 0.00321 72 Ti -0.00440 -0.03161 -0.00621 73 O -0.01454 -0.01556 -0.00378 74 O 0.00184 0.00658 -0.03984 75 O -0.04329 0.00027 0.03310 76 H -0.07933 0.00792 -0.00310 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru OO O Ti OTi O Ti O O O ORu O O OOu O O Ru Ru O ORu O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200255 -0.001127 20.137191 ( 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 0.027991 -0.015863 23.397188 ( 0.0000, 0.0000, 0.0000) 9 O 3.187076 -0.018925 22.817577 ( 0.0000, 0.0000, 0.0000) 10 O 1.235260 1.535645 21.425777 ( 0.0000, 0.0000, 0.0000) 11 O 5.165267 1.535431 21.441413 ( 0.0000, 0.0000, 0.0000) 12 O 0.005229 -0.058901 25.744148 ( 0.0000, 0.0000, 0.0000) 13 O 4.447447 1.503766 24.782602 ( 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 3.203760 3.101462 20.175800 ( 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 0.027725 3.040906 23.447764 ( 0.0000, 0.0000, 0.0000) 23 O 3.193385 3.079490 22.552894 ( 0.0000, 0.0000, 0.0000) 24 O 1.229983 4.651699 21.440561 ( 0.0000, 0.0000, 0.0000) 25 O 5.174644 4.655576 21.466188 ( 0.0000, 0.0000, 0.0000) 26 O -0.000953 2.920492 26.081896 ( 0.0000, 0.0000, 0.0000) 27 O 4.507268 4.607717 24.877465 ( 0.0000, 0.0000, 0.0000) 28 O 1.905786 4.666284 25.016847 ( 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 3.201567 6.203680 20.173139 ( 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 0.024974 6.361347 23.348297 ( 0.0000, 0.0000, 0.0000) 38 O 3.196373 6.222003 22.555223 ( 0.0000, 0.0000, 0.0000) 39 O 1.251842 7.788821 21.396397 ( 0.0000, 0.0000, 0.0000) 40 O 5.149026 7.787796 21.408205 ( 0.0000, 0.0000, 0.0000) 41 O -0.112166 6.259019 26.022965 ( 0.0000, 0.0000, 0.0000) 42 O 4.451499 7.754843 24.735891 ( 0.0000, 0.0000, 0.0000) 43 O 1.980684 7.717641 24.819368 ( 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 0.002835 -0.011311 21.411236 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196781 1.484775 21.487436 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217219 -0.045042 25.030231 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007560 1.487665 24.711205 ( 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 0.004721 3.097325 21.458402 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200396 4.652696 21.458440 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003021 6.225561 21.461211 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198603 7.810774 21.476116 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.030833 7.737017 24.671505 ( 0.0000, 0.0000, 0.0000) 68 O 3.248464 -0.060436 26.705924 ( 0.0000, 0.0000, 0.0000) 69 O 1.966916 1.496646 24.807257 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.281312 6.132320 25.319610 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196772 3.114905 25.318204 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.017086 4.360731 25.061846 ( 0.0000, 0.0000, 0.0000) 73 O 3.255912 2.954996 26.948123 ( 0.0000, 0.0000, 0.0000) 74 O 3.438082 6.330220 26.951014 ( 0.0000, 0.0000, 0.0000) 75 O 0.147003 6.460178 27.417707 ( 0.0000, 0.0000, 0.0000) 76 H -0.776751 6.445984 27.769352 ( 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 06:44:56 -3.52 +inf -551.408950 3 1 iter: 2 06:45:58 -3.12 -2.91 -553.239739 3 1 iter: 3 06:46:59 -3.35 -1.95 -551.378444 3 1 iter: 4 06:48:01 -3.93 -3.25 -551.375818 3 1 iter: 5 06:49:02 -4.62 -3.59 -551.375316 3 1 iter: 6 06:50:03 -5.02 -3.83 -551.375609 2 1 iter: 7 06:51:05 -5.42 -3.98 -551.374898 3 1 iter: 8 06:52:06 -5.58 -3.87 -551.375195 2 1 iter: 9 06:53:07 -6.02 -4.16 -551.375271 2 1 iter: 10 06:54:08 -6.09 -4.24 -551.375414 2 1 iter: 11 06:55:09 -6.28 -4.25 -551.375117 2 1 iter: 12 06:56:11 -6.38 -4.40 -551.375686 2 1 iter: 13 06:57:12 -6.97 -4.26 -551.375343 2 1 iter: 14 06:58:13 -7.15 -4.61 -551.375515 2 1 iter: 15 06:59:14 -7.33 -4.44 -551.375444 2 1 iter: 16 07:00:15 -7.18 -4.57 -551.375363 2 1 iter: 17 07:01:16 -7.31 -4.80 -551.375219 2 1 iter: 18 07:02:17 -7.85 -4.86 -551.375350 2 1 Converged after 18 iterations. Dipole moment: (-67.289668, -31.939740, -0.560173) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +438.705147 Potential: -606.658249 External: +0.000000 XC: -408.840323 Entropy (-ST): -1.540275 Local: +26.188212 -------------------------- Free energy: -552.145488 Extrapolated: -551.375350 Dipole-layer corrected work functions: 5.683913, 7.383429 eV Fermi level: -6.53367 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.64274 0.49901 0 341 -6.62941 0.48173 0 342 -6.49956 0.27703 0 343 -6.48176 0.24871 1 340 -6.64143 0.49736 1 341 -6.60740 0.45094 1 342 -6.54466 0.35163 1 343 -6.50342 0.28330 No gap Forces in eV/Ang: 0 O 0.00048 0.00926 -0.30388 1 O -0.00200 -0.00252 0.49408 2 O -0.45815 -0.00665 -0.66087 3 O 0.45799 -0.00628 -0.66148 4 O 0.00532 -0.01280 0.01229 5 O -0.01138 0.05540 0.24385 6 O 0.00203 0.02753 -0.08267 7 O 0.00227 0.03054 -0.07454 8 O 0.02079 -0.02050 0.03296 9 O -0.01012 -0.01514 -0.03819 10 O 0.01766 0.03601 -0.00527 11 O -0.01151 0.03112 -0.00587 12 O -0.00228 -0.02721 -0.05190 13 O 0.03017 -0.02053 -0.01904 14 O 0.00055 -0.01363 -0.36093 15 O -0.00366 0.00104 0.54755 16 O -0.44757 -0.00058 -0.64879 17 O 0.44798 -0.00068 -0.64845 18 O 0.00692 -0.00635 -0.00688 19 O -0.01847 -0.07534 0.65049 20 O -0.04806 -0.00885 -0.03927 21 O 0.05337 -0.01056 -0.03401 22 O 0.01150 -0.00741 -0.03216 23 O 0.00541 -0.02408 0.01744 24 O -0.01649 0.00177 0.01346 25 O 0.01367 -0.00600 -0.01963 26 O 0.02863 -0.03937 0.02145 27 O 0.03739 -0.00394 0.04121 28 O -0.00461 -0.00997 -0.01139 29 O 0.00198 0.01088 -0.34134 30 O -0.00134 0.00925 0.54664 31 O -0.45684 0.00646 -0.66110 32 O 0.45753 0.00592 -0.66162 33 O 0.00654 -0.00500 -0.00298 34 O -0.01319 0.06685 0.53667 35 O 0.00106 -0.03724 -0.07132 36 O 0.00158 -0.03827 -0.06717 37 O -0.00527 0.00641 -0.01387 38 O 0.00494 -0.00098 0.01135 39 O 0.02033 -0.01059 -0.01742 40 O -0.01554 -0.00940 0.00645 41 O -0.02486 -0.02788 -0.02313 42 O -0.00036 0.01585 -0.00729 43 O 0.00535 0.00047 -0.00573 44 O -0.00001 0.00139 1.48279 45 O -0.00059 -0.01417 1.41238 46 O -0.00047 0.01614 1.41396 47 Ru -0.00066 -0.00357 1.63603 48 Ru 0.00159 0.08651 -2.41915 49 Ru 0.00510 0.00753 0.03734 50 Ru -0.00034 0.12974 -0.26851 51 Ru -0.00570 0.00143 -0.02190 52 Ru 0.02094 -0.00059 0.03127 53 Ru -0.03955 -0.02647 0.02385 54 Ru -0.01020 0.00647 0.01677 55 Ru -0.00086 -0.00570 1.65345 56 Ru 0.00197 -0.00464 -2.38291 57 Ru 0.01189 -0.11961 0.37428 58 Ru 0.00041 -0.00039 -0.23150 59 Ru -0.00689 -0.00132 -0.02495 60 Ru 0.00945 0.00849 -0.01562 61 Ru 0.00011 0.00507 1.64223 62 Ru -0.00037 -0.08433 -2.42012 63 Ru 0.00265 0.07755 0.34023 64 Ru -0.00273 -0.16522 -0.32342 65 Ru 0.01505 0.00261 -0.00987 66 Ru 0.01267 0.03685 0.02281 67 Ru 0.01877 0.00374 -0.02638 68 O -0.01430 0.05779 0.00383 69 O 0.00540 0.00244 -0.00395 70 Ti -0.00859 0.02924 -0.04742 71 Ti 0.02398 -0.02893 -0.00385 72 Ti -0.03671 -0.01843 0.00819 73 O -0.00609 -0.01037 0.00430 74 O 0.00929 0.01440 0.01195 75 O 0.00057 -0.00270 -0.02037 76 H -0.08857 0.00204 -0.03750 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru OO O Ti OTi O Ti O O O ORu O O OOu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200512 -0.001641 20.137381 ( 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 0.028996 -0.016701 23.395833 ( 0.0000, 0.0000, 0.0000) 9 O 3.185689 -0.021040 22.816077 ( 0.0000, 0.0000, 0.0000) 10 O 1.235438 1.535664 21.425525 ( 0.0000, 0.0000, 0.0000) 11 O 5.165279 1.535343 21.441831 ( 0.0000, 0.0000, 0.0000) 12 O 0.004137 -0.059881 25.742608 ( 0.0000, 0.0000, 0.0000) 13 O 4.447929 1.499474 24.781447 ( 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 3.203945 3.101250 20.176063 ( 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 0.027458 3.037350 23.447143 ( 0.0000, 0.0000, 0.0000) 23 O 3.193661 3.079148 22.553761 ( 0.0000, 0.0000, 0.0000) 24 O 1.230308 4.651602 21.441212 ( 0.0000, 0.0000, 0.0000) 25 O 5.174629 4.655683 21.467525 ( 0.0000, 0.0000, 0.0000) 26 O -0.002143 2.919841 26.081393 ( 0.0000, 0.0000, 0.0000) 27 O 4.507833 4.607622 24.872970 ( 0.0000, 0.0000, 0.0000) 28 O 1.904953 4.662522 25.012184 ( 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 3.201755 6.201973 20.173448 ( 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 0.026454 6.360307 23.347307 ( 0.0000, 0.0000, 0.0000) 38 O 3.196527 6.220144 22.556246 ( 0.0000, 0.0000, 0.0000) 39 O 1.251760 7.788084 21.396039 ( 0.0000, 0.0000, 0.0000) 40 O 5.149184 7.787106 21.410312 ( 0.0000, 0.0000, 0.0000) 41 O -0.108538 6.256516 26.020740 ( 0.0000, 0.0000, 0.0000) 42 O 4.452023 7.753964 24.732443 ( 0.0000, 0.0000, 0.0000) 43 O 1.981001 7.715495 24.814977 ( 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 0.002848 -0.011589 21.410101 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197072 1.483665 21.487499 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216901 -0.048460 25.030558 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008004 1.487243 24.710531 ( 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 0.004869 3.097230 21.460311 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200881 4.652167 21.458392 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003460 6.225127 21.461617 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198417 7.810151 21.475797 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.031189 7.736506 24.669640 ( 0.0000, 0.0000, 0.0000) 68 O 3.251121 -0.064824 26.706252 ( 0.0000, 0.0000, 0.0000) 69 O 1.967263 1.494066 24.809074 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.280745 6.130920 25.313067 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.200236 3.113340 25.312685 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.017991 4.360473 25.062316 ( 0.0000, 0.0000, 0.0000) 73 O 3.256933 2.957968 26.942675 ( 0.0000, 0.0000, 0.0000) 74 O 3.439508 6.330216 26.943740 ( 0.0000, 0.0000, 0.0000) 75 O 0.133272 6.462240 27.418761 ( 0.0000, 0.0000, 0.0000) 76 H -0.795173 6.448019 27.761956 ( 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 07:04:29 -2.75 +inf -551.400560 3 1 iter: 2 07:05:31 -3.15 -3.02 -552.051254 3 1 iter: 3 07:06:32 -3.52 -2.17 -551.393105 3 1 iter: 4 07:07:33 -3.98 -2.96 -551.377449 3 1 iter: 5 07:08:35 -4.58 -3.40 -551.376955 3 1 iter: 6 07:09:36 -4.75 -3.61 -551.377407 3 1 iter: 7 07:10:37 -4.90 -3.75 -551.376439 3 1 iter: 8 07:11:38 -5.19 -3.56 -551.378000 2 1 iter: 9 07:12:39 -5.59 -3.78 -551.376793 3 1 iter: 10 07:13:41 -5.41 -3.84 -551.379274 3 1 iter: 11 07:14:42 -5.41 -3.67 -551.377894 3 1 iter: 12 07:15:43 -5.90 -4.02 -551.378313 2 1 iter: 13 07:16:44 -6.13 -3.87 -551.377336 2 1 iter: 14 07:17:45 -6.56 -4.08 -551.377750 2 1 iter: 15 07:18:47 -6.14 -4.13 -551.376954 2 1 iter: 16 07:19:48 -6.70 -4.39 -551.377506 2 1 iter: 17 07:20:49 -6.58 -4.33 -551.377036 2 1 iter: 18 07:21:51 -6.92 -4.51 -551.377263 2 1 iter: 19 07:22:52 -7.04 -4.65 -551.377197 2 1 iter: 20 07:23:53 -7.18 -4.77 -551.377125 2 1 iter: 21 07:24:54 -7.51 -4.84 -551.377138 2 1 Converged after 21 iterations. Dipole moment: (-67.434905, -30.945027, -0.561207) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +439.020386 Potential: -606.931042 External: +0.000000 XC: -408.893887 Entropy (-ST): -1.540392 Local: +26.197600 -------------------------- Free energy: -552.147334 Extrapolated: -551.377138 Dipole-layer corrected work functions: 5.684302, 7.386954 eV Fermi level: -6.53563 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.64481 0.49915 0 341 -6.63118 0.48148 0 342 -6.50142 0.27687 0 343 -6.48393 0.24904 1 340 -6.64325 0.49719 1 341 -6.60926 0.45080 1 342 -6.54642 0.35131 1 343 -6.50515 0.28292 No gap Forces in eV/Ang: 0 O 0.00052 0.00937 -0.30485 1 O -0.00215 -0.00258 0.49470 2 O -0.45827 -0.00684 -0.66111 3 O 0.45804 -0.00652 -0.66178 4 O 0.00530 -0.01022 0.00674 5 O -0.01338 0.05356 0.23934 6 O 0.00178 0.02712 -0.08301 7 O 0.00265 0.03030 -0.07469 8 O 0.02277 -0.01155 0.02950 9 O -0.00327 -0.00250 -0.02664 10 O 0.01748 0.02836 -0.00754 11 O -0.01068 0.02357 -0.01013 12 O 0.00918 -0.03591 -0.04432 13 O 0.01721 -0.01535 -0.01869 14 O 0.00057 -0.01366 -0.36098 15 O -0.00369 0.00120 0.54700 16 O -0.44768 -0.00046 -0.64912 17 O 0.44808 -0.00052 -0.64886 18 O 0.00849 -0.00745 -0.00991 19 O -0.01894 -0.07304 0.65700 20 O -0.04751 -0.00963 -0.04047 21 O 0.05309 -0.01136 -0.03522 22 O 0.01928 0.00037 -0.03295 23 O 0.00424 -0.02857 0.01079 24 O -0.01382 -0.00432 0.01047 25 O 0.01523 -0.01208 -0.02828 26 O 0.03124 -0.03279 0.02653 27 O 0.03352 -0.00943 0.04433 28 O 0.02070 0.01456 -0.01480 29 O 0.00192 0.01095 -0.34246 30 O -0.00134 0.00985 0.54603 31 O -0.45696 0.00656 -0.66131 32 O 0.45754 0.00602 -0.66189 33 O 0.00660 0.00230 -0.00869 34 O -0.01454 0.06662 0.53732 35 O 0.00087 -0.03818 -0.07134 36 O 0.00201 -0.03913 -0.06697 37 O -0.01127 0.01282 -0.00201 38 O 0.00093 0.02014 -0.00532 39 O 0.02134 -0.00513 -0.02011 40 O -0.01364 -0.00462 -0.00648 41 O -0.01340 0.00072 0.00574 42 O -0.01153 0.01250 -0.00460 43 O 0.00710 0.01447 0.00827 44 O -0.00006 0.00137 1.48102 45 O -0.00060 -0.01398 1.41086 46 O -0.00045 0.01656 1.41244 47 Ru -0.00071 -0.00363 1.63617 48 Ru 0.00172 0.08614 -2.42124 49 Ru 0.00572 0.00688 0.03615 50 Ru -0.00049 0.13579 -0.26956 51 Ru -0.00276 0.00419 -0.00382 52 Ru 0.01559 0.01342 0.02888 53 Ru -0.02126 -0.00825 0.01597 54 Ru -0.00434 -0.02663 0.01593 55 Ru -0.00083 -0.00599 1.65339 56 Ru 0.00206 -0.00478 -2.38427 57 Ru 0.01208 -0.11988 0.37604 58 Ru -0.00011 -0.00352 -0.23046 59 Ru -0.00704 -0.00970 -0.05305 60 Ru 0.00582 -0.00046 -0.00892 61 Ru 0.00007 0.00545 1.64255 62 Ru -0.00023 -0.08396 -2.42240 63 Ru 0.00289 0.07280 0.34077 64 Ru -0.00235 -0.16789 -0.32739 65 Ru 0.01025 0.00439 -0.01909 66 Ru 0.01696 0.01579 0.03336 67 Ru 0.00484 -0.00362 -0.02163 68 O -0.03345 0.05050 0.00380 69 O 0.00252 -0.00019 -0.01287 70 Ti -0.01973 0.02516 -0.05262 71 Ti -0.00710 -0.02315 -0.01214 72 Ti -0.04217 -0.01880 0.01592 73 O 0.00851 -0.00866 0.03442 74 O 0.00176 0.01649 0.06017 75 O -0.05924 -0.02645 0.00422 76 H -0.06508 -0.00050 -0.07434 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200931 -0.002749 20.137665 ( 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 0.030924 -0.018371 23.393802 ( 0.0000, 0.0000, 0.0000) 9 O 3.183241 -0.024889 22.813258 ( 0.0000, 0.0000, 0.0000) 10 O 1.235782 1.535580 21.425036 ( 0.0000, 0.0000, 0.0000) 11 O 5.165109 1.535098 21.442530 ( 0.0000, 0.0000, 0.0000) 12 O 0.002370 -0.062170 25.739885 ( 0.0000, 0.0000, 0.0000) 13 O 4.448682 1.491264 24.779295 ( 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 3.204281 3.100630 20.176382 ( 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 0.027168 3.030437 23.445805 ( 0.0000, 0.0000, 0.0000) 23 O 3.194016 3.077989 22.555257 ( 0.0000, 0.0000, 0.0000) 24 O 1.230782 4.651072 21.442351 ( 0.0000, 0.0000, 0.0000) 25 O 5.174786 4.655595 21.470213 ( 0.0000, 0.0000, 0.0000) 26 O -0.004643 2.918708 26.080323 ( 0.0000, 0.0000, 0.0000) 27 O 4.508994 4.607217 24.863058 ( 0.0000, 0.0000, 0.0000) 28 O 1.903916 4.655774 25.002492 ( 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 3.202042 6.198871 20.173872 ( 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 0.029169 6.358183 23.345918 ( 0.0000, 0.0000, 0.0000) 38 O 3.196616 6.217120 22.557855 ( 0.0000, 0.0000, 0.0000) 39 O 1.251684 7.786661 21.395234 ( 0.0000, 0.0000, 0.0000) 40 O 5.149320 7.785721 21.413909 ( 0.0000, 0.0000, 0.0000) 41 O -0.101008 6.252423 26.017187 ( 0.0000, 0.0000, 0.0000) 42 O 4.452995 7.751814 24.725669 ( 0.0000, 0.0000, 0.0000) 43 O 1.981710 7.711827 24.806598 ( 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 0.002790 -0.012189 21.408465 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197526 1.481757 21.487654 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216610 -0.054849 25.030835 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008796 1.485618 24.709625 ( 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 0.005046 3.096645 21.463111 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201708 4.650936 21.458276 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004229 6.224262 21.462253 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198158 7.808663 21.475506 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.031720 7.735354 24.666303 ( 0.0000, 0.0000, 0.0000) 68 O 3.256067 -0.074775 26.706578 ( 0.0000, 0.0000, 0.0000) 69 O 1.967902 1.489004 24.812601 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.279217 6.128259 25.299768 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.205979 3.110100 25.301518 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.019017 4.360286 25.063431 ( 0.0000, 0.0000, 0.0000) 73 O 3.259716 2.964104 26.932282 ( 0.0000, 0.0000, 0.0000) 74 O 3.442247 6.329836 26.930198 ( 0.0000, 0.0000, 0.0000) 75 O 0.105372 6.466052 27.421882 ( 0.0000, 0.0000, 0.0000) 76 H -0.831678 6.451956 27.746084 ( 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 07:27:06 -2.16 +inf -552.008352 4 1 iter: 2 07:28:07 -1.70 -2.21 -597.478520 36 1 iter: 3 07:29:09 -2.01 -1.37 -551.820010 37 1 iter: 4 07:30:10 -2.55 -2.34 -551.431083 3 1 iter: 5 07:31:11 -3.23 -2.68 -551.395685 3 1 iter: 6 07:32:13 -3.54 -2.93 -551.383296 3 1 iter: 7 07:33:14 -3.94 -3.22 -551.381153 3 1 iter: 8 07:34:15 -4.36 -3.40 -551.379110 3 1 iter: 9 07:35:16 -4.51 -3.43 -551.378557 2 1 iter: 10 07:36:17 -4.59 -3.53 -551.387923 3 1 iter: 11 07:37:19 -5.02 -3.19 -551.379492 3 1 iter: 12 07:38:20 -5.16 -3.62 -551.378340 3 1 iter: 13 07:39:21 -5.03 -3.41 -551.381800 3 1 iter: 14 07:40:22 -5.51 -3.63 -551.380766 2 1 iter: 15 07:41:23 -5.82 -3.73 -551.380176 2 1 iter: 16 07:42:24 -5.97 -3.90 -551.380068 2 1 iter: 17 07:43:25 -5.82 -3.92 -551.379323 2 1 iter: 18 07:44:27 -5.87 -4.26 -551.378608 2 1 iter: 19 07:45:28 -6.40 -3.91 -551.379453 2 1 iter: 20 07:46:29 -6.77 -4.39 -551.379280 2 1 iter: 21 07:47:31 -6.75 -4.55 -551.379143 2 1 iter: 22 07:48:32 -6.78 -4.41 -551.379272 2 1 iter: 23 07:49:33 -7.12 -4.77 -551.379313 2 1 iter: 24 07:50:34 -7.43 -4.87 -551.379210 2 1 Converged after 24 iterations. Dipole moment: (-67.496732, -28.883317, -0.564167) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +439.572024 Potential: -607.413518 External: +0.000000 XC: -408.977396 Entropy (-ST): -1.540546 Local: +26.209953 -------------------------- Free energy: -552.149483 Extrapolated: -551.379210 Dipole-layer corrected work functions: 5.684702, 7.396337 eV Fermi level: -6.54052 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.64968 0.49913 0 341 -6.63595 0.48131 0 342 -6.50610 0.27653 0 343 -6.48953 0.25014 1 340 -6.64803 0.49704 1 341 -6.61393 0.45047 1 342 -6.55111 0.35096 1 343 -6.50985 0.28261 No gap Forces in eV/Ang: 0 O 0.00062 0.00963 -0.30491 1 O -0.00234 -0.00198 0.49650 2 O -0.45824 -0.00660 -0.66145 3 O 0.45789 -0.00636 -0.66219 4 O 0.00561 -0.00857 -0.00097 5 O -0.01713 0.04947 0.23345 6 O 0.00138 0.02655 -0.08300 7 O 0.00328 0.03002 -0.07391 8 O 0.02871 -0.01032 0.01871 9 O 0.02101 0.02324 -0.00899 10 O 0.01830 0.01729 -0.01310 11 O -0.01091 0.01197 -0.01542 12 O 0.02707 -0.04545 -0.03073 13 O 0.00437 0.02316 -0.01977 14 O 0.00056 -0.01390 -0.36092 15 O -0.00372 0.00208 0.54667 16 O -0.44758 -0.00053 -0.64951 17 O 0.44791 -0.00051 -0.64938 18 O 0.00936 -0.01056 -0.01297 19 O -0.01971 -0.06969 0.66485 20 O -0.04611 -0.01117 -0.04286 21 O 0.05217 -0.01296 -0.03685 22 O 0.03136 0.00181 -0.05031 23 O 0.00279 -0.03311 0.00783 24 O -0.01211 -0.01206 0.00423 25 O 0.01934 -0.02140 -0.04511 26 O 0.03032 -0.03338 0.02651 27 O 0.03105 -0.01240 0.01189 28 O 0.06876 0.03289 -0.05468 29 O 0.00173 0.01096 -0.34337 30 O -0.00130 0.00996 0.54591 31 O -0.45696 0.00642 -0.66173 32 O 0.45735 0.00591 -0.66240 33 O 0.00537 0.01230 -0.01604 34 O -0.01675 0.06565 0.53795 35 O 0.00047 -0.03991 -0.07014 36 O 0.00280 -0.04074 -0.06516 37 O -0.02119 0.01713 0.01552 38 O -0.00379 0.04584 -0.02310 39 O 0.02453 0.00086 -0.02766 40 O -0.01392 0.00447 -0.03054 41 O -0.00451 0.06377 0.08726 42 O -0.03607 -0.00374 -0.00588 43 O 0.01373 0.03823 0.02326 44 O -0.00012 0.00185 1.47847 45 O -0.00061 -0.01295 1.40820 46 O -0.00044 0.01621 1.40999 47 Ru -0.00079 -0.00320 1.63607 48 Ru 0.00198 0.08622 -2.42236 49 Ru 0.00630 0.00457 0.03720 50 Ru -0.00039 0.14495 -0.27008 51 Ru 0.00533 0.00856 0.01864 52 Ru 0.00650 0.03471 0.02090 53 Ru 0.00351 0.02300 0.01090 54 Ru 0.00085 -0.05724 0.01898 55 Ru -0.00079 -0.00590 1.65331 56 Ru 0.00226 -0.00549 -2.38522 57 Ru 0.01181 -0.12150 0.37992 58 Ru -0.00038 -0.00794 -0.22766 59 Ru -0.00615 -0.01618 -0.08747 60 Ru -0.00275 -0.01230 0.00496 61 Ru -0.00001 0.00500 1.64301 62 Ru 0.00006 -0.08367 -2.42329 63 Ru 0.00253 0.06485 0.34307 64 Ru -0.00123 -0.17200 -0.33074 65 Ru 0.00384 -0.00160 -0.03615 66 Ru 0.02200 -0.00822 0.03860 67 Ru -0.02024 -0.01371 -0.00682 68 O -0.03055 0.02392 -0.03244 69 O 0.00058 -0.01244 -0.02315 70 Ti -0.05038 0.02476 -0.06969 71 Ti -0.05441 -0.02038 -0.00640 72 Ti -0.05454 -0.01783 0.01822 73 O 0.01376 -0.02737 0.04255 74 O 0.01046 0.00409 0.07149 75 O -0.07892 -0.02759 -0.05522 76 H -0.04469 -0.00425 -0.12982 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O 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 3.201159 -0.003954 20.137821 ( 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 0.032527 -0.020169 23.392504 ( 0.0000, 0.0000, 0.0000) 9 O 3.181231 -0.028395 22.810718 ( 0.0000, 0.0000, 0.0000) 10 O 1.235964 1.535182 21.424664 ( 0.0000, 0.0000, 0.0000) 11 O 5.164729 1.534657 21.443240 ( 0.0000, 0.0000, 0.0000) 12 O 0.000875 -0.064417 25.737960 ( 0.0000, 0.0000, 0.0000) 13 O 4.449222 1.483726 24.777545 ( 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 3.204443 3.099766 20.176573 ( 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 0.026902 3.023527 23.444501 ( 0.0000, 0.0000, 0.0000) 23 O 3.194072 3.076480 22.556436 ( 0.0000, 0.0000, 0.0000) 24 O 1.231044 4.650203 21.443198 ( 0.0000, 0.0000, 0.0000) 25 O 5.175098 4.655264 21.473373 ( 0.0000, 0.0000, 0.0000) 26 O -0.007758 2.917873 26.078794 ( 0.0000, 0.0000, 0.0000) 27 O 4.509974 4.606750 24.850914 ( 0.0000, 0.0000, 0.0000) 28 O 1.903178 4.649369 24.992116 ( 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 3.202111 6.196078 20.174213 ( 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 0.031770 6.355702 23.345207 ( 0.0000, 0.0000, 0.0000) 38 O 3.196456 6.214488 22.559197 ( 0.0000, 0.0000, 0.0000) 39 O 1.251543 7.785237 21.394486 ( 0.0000, 0.0000, 0.0000) 40 O 5.149229 7.784272 21.416902 ( 0.0000, 0.0000, 0.0000) 41 O -0.093017 6.249228 26.014740 ( 0.0000, 0.0000, 0.0000) 42 O 4.454147 7.748935 24.718951 ( 0.0000, 0.0000, 0.0000) 43 O 1.982499 7.708646 24.798301 ( 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 0.002585 -0.012966 21.407444 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197731 1.479930 21.487640 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216670 -0.060955 25.030587 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009352 1.483775 24.709330 ( 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 0.005091 3.095740 21.465509 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202310 4.649575 21.458179 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004854 6.223205 21.462962 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197813 7.807034 21.475190 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.032160 7.734177 24.663666 ( 0.0000, 0.0000, 0.0000) 68 O 3.261420 -0.087005 26.706167 ( 0.0000, 0.0000, 0.0000) 69 O 1.968502 1.483977 24.816344 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.277374 6.125601 25.285915 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.210682 3.106710 25.290019 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.019242 4.360826 25.064419 ( 0.0000, 0.0000, 0.0000) 73 O 3.263208 2.970464 26.921612 ( 0.0000, 0.0000, 0.0000) 74 O 3.445187 6.328701 26.916443 ( 0.0000, 0.0000, 0.0000) 75 O 0.077904 6.470349 27.425559 ( 0.0000, 0.0000, 0.0000) 76 H -0.867907 6.455834 27.729579 ( 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 07:52:46 -2.15 +inf -552.565309 4 1 iter: 2 07:53:47 -1.43 -2.07 -632.604688 33 1 iter: 3 07:54:49 -1.71 -1.25 -551.746494 36 1 iter: 4 07:55:50 -2.45 -2.36 -551.437097 3 1 iter: 5 07:56:51 -2.91 -2.66 -551.391165 2 1 iter: 6 07:57:52 -3.35 -3.09 -551.388612 3 1 iter: 7 07:58:53 -3.73 -3.09 -551.383544 3 1 iter: 8 07:59:54 -4.11 -3.42 -551.381419 3 1 iter: 9 08:00:56 -4.18 -3.26 -551.380574 2 1 iter: 10 08:01:57 -4.48 -3.54 -551.380651 3 1 iter: 11 08:02:59 -4.54 -3.64 -551.387820 2 1 iter: 12 08:04:00 -4.92 -3.31 -551.383167 2 1 iter: 13 08:05:01 -5.36 -3.66 -551.381777 3 1 iter: 14 08:06:02 -5.52 -3.71 -551.383103 3 1 iter: 15 08:07:03 -5.57 -3.63 -551.380601 2 1 iter: 16 08:08:05 -5.70 -4.05 -551.380285 2 1 iter: 17 08:09:06 -6.30 -3.99 -551.380766 2 1 iter: 18 08:10:07 -6.27 -4.29 -551.380233 2 1 iter: 19 08:11:08 -6.50 -4.03 -551.380476 2 1 iter: 20 08:12:09 -6.45 -4.35 -551.381213 2 1 iter: 21 08:13:11 -6.85 -4.15 -551.380591 2 1 iter: 22 08:14:12 -7.28 -4.56 -551.380744 2 1 iter: 23 08:15:13 -7.31 -4.68 -551.380813 2 1 iter: 24 08:16:14 -7.47 -4.74 -551.380711 2 1 Converged after 24 iterations. Dipole moment: (-67.216607, -26.662587, -0.567793) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +439.920942 Potential: -607.723647 External: +0.000000 XC: -409.034391 Entropy (-ST): -1.540516 Local: +26.226644 -------------------------- Free energy: -552.150969 Extrapolated: -551.380711 Dipole-layer corrected work functions: 5.684708, 7.407343 eV Fermi level: -6.54603 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.65445 0.49820 0 341 -6.64166 0.48160 0 342 -6.51153 0.27640 0 343 -6.49594 0.25156 1 340 -6.65361 0.49714 1 341 -6.61925 0.45019 1 342 -6.55666 0.35104 1 343 -6.51538 0.28265 No gap Forces in eV/Ang: 0 O 0.00073 0.00976 -0.30533 1 O -0.00245 -0.00189 0.49604 2 O -0.45832 -0.00661 -0.66177 3 O 0.45787 -0.00644 -0.66258 4 O 0.00680 -0.00678 -0.00895 5 O -0.02114 0.04501 0.22805 6 O 0.00135 0.02555 -0.08329 7 O 0.00349 0.02930 -0.07386 8 O 0.02920 -0.00297 0.00849 9 O 0.05170 0.05753 0.01787 10 O 0.01896 0.00750 -0.01739 11 O -0.00934 0.00094 -0.02116 12 O 0.04626 -0.04086 -0.01237 13 O -0.00041 0.07258 -0.00975 14 O 0.00049 -0.01431 -0.36194 15 O -0.00372 0.00309 0.54487 16 O -0.44761 -0.00028 -0.64978 17 O 0.44790 -0.00020 -0.64976 18 O 0.00995 -0.01171 -0.01263 19 O -0.02131 -0.06747 0.67637 20 O -0.04460 -0.01252 -0.04510 21 O 0.05100 -0.01436 -0.03900 22 O 0.04183 0.04976 -0.04115 23 O 0.00071 -0.03389 -0.00279 24 O -0.00956 -0.01628 -0.00172 25 O 0.01792 -0.03030 -0.07889 26 O 0.03680 -0.02722 0.02640 27 O 0.04145 -0.00706 0.03137 28 O 0.08397 0.04881 -0.04604 29 O 0.00147 0.01072 -0.34519 30 O -0.00122 0.01042 0.54401 31 O -0.45711 0.00619 -0.66212 32 O 0.45731 0.00571 -0.66287 33 O 0.00478 0.02871 -0.02138 34 O -0.01950 0.06375 0.54048 35 O 0.00023 -0.04166 -0.06878 36 O 0.00340 -0.04237 -0.06404 37 O -0.02927 0.01837 0.02962 38 O -0.00715 0.07330 -0.04773 39 O 0.02437 0.00736 -0.03327 40 O -0.01154 0.01431 -0.06203 41 O 0.05303 0.09437 0.14170 42 O -0.04680 -0.01048 0.01918 43 O 0.00529 0.07389 0.07890 44 O -0.00019 0.00160 1.47953 45 O -0.00060 -0.01171 1.40918 46 O -0.00042 0.01641 1.41091 47 Ru -0.00084 -0.00343 1.63561 48 Ru 0.00217 0.08578 -2.42254 49 Ru 0.00668 0.00115 0.03901 50 Ru -0.00031 0.15088 -0.27043 51 Ru 0.01190 0.01188 0.03326 52 Ru 0.00009 0.05195 0.01712 53 Ru 0.01937 0.04440 0.00772 54 Ru 0.00788 -0.07937 0.02220 55 Ru -0.00077 -0.00561 1.65292 56 Ru 0.00236 -0.00554 -2.38576 57 Ru 0.01136 -0.12360 0.38261 58 Ru -0.00028 -0.01007 -0.22504 59 Ru -0.00498 -0.01815 -0.11401 60 Ru -0.00863 -0.02420 0.01662 61 Ru -0.00008 0.00497 1.64314 62 Ru 0.00029 -0.08355 -2.42437 63 Ru 0.00197 0.05897 0.34557 64 Ru -0.00036 -0.17418 -0.33212 65 Ru -0.00174 -0.00505 -0.05035 66 Ru 0.02672 -0.03322 0.03725 67 Ru -0.04028 -0.03094 0.00503 68 O -0.02764 0.07947 -0.09585 69 O -0.00255 -0.00731 -0.04251 70 Ti -0.08517 -0.00531 -0.10570 71 Ti -0.10702 -0.00291 -0.01084 72 Ti -0.06598 -0.02618 0.01546 73 O -0.00575 -0.06421 0.05520 74 O 0.01325 -0.00248 0.09922 75 O -0.17366 -0.05551 -0.04981 76 H 0.01739 -0.01062 -0.17414 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O 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 3.201537 -0.004647 20.138095 ( 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 0.033965 -0.021172 23.392075 ( 0.0000, 0.0000, 0.0000) 9 O 3.180778 -0.029440 22.809232 ( 0.0000, 0.0000, 0.0000) 10 O 1.236596 1.535826 21.424159 ( 0.0000, 0.0000, 0.0000) 11 O 5.164398 1.535063 21.443122 ( 0.0000, 0.0000, 0.0000) 12 O 0.000705 -0.066244 25.735894 ( 0.0000, 0.0000, 0.0000) 13 O 4.450107 1.481113 24.776154 ( 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 3.204836 3.099384 20.176485 ( 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 0.027517 3.021333 23.442999 ( 0.0000, 0.0000, 0.0000) 23 O 3.194346 3.075391 22.557440 ( 0.0000, 0.0000, 0.0000) 24 O 1.230949 4.649886 21.443905 ( 0.0000, 0.0000, 0.0000) 25 O 5.175363 4.654854 21.472980 ( 0.0000, 0.0000, 0.0000) 26 O -0.007689 2.916672 26.079100 ( 0.0000, 0.0000, 0.0000) 27 O 4.511492 4.606583 24.848283 ( 0.0000, 0.0000, 0.0000) 28 O 1.903428 4.647054 24.987558 ( 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 3.202447 6.194948 20.174109 ( 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 0.032425 6.355232 23.344572 ( 0.0000, 0.0000, 0.0000) 38 O 3.196520 6.213958 22.559562 ( 0.0000, 0.0000, 0.0000) 39 O 1.252073 7.784580 21.393563 ( 0.0000, 0.0000, 0.0000) 40 O 5.149037 7.783774 21.417763 ( 0.0000, 0.0000, 0.0000) 41 O -0.089787 6.248061 26.013999 ( 0.0000, 0.0000, 0.0000) 42 O 4.453878 7.748397 24.716419 ( 0.0000, 0.0000, 0.0000) 43 O 1.982791 7.707966 24.795945 ( 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 0.002664 -0.013014 21.406667 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198261 1.479568 21.488273 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216115 -0.063435 25.031169 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009657 1.482597 24.709273 ( 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 0.005067 3.095372 21.465101 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202743 4.649035 21.457988 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005409 6.222898 21.462534 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198205 7.806855 21.475662 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.032264 7.733247 24.661931 ( 0.0000, 0.0000, 0.0000) 68 O 3.262895 -0.088621 26.705152 ( 0.0000, 0.0000, 0.0000) 69 O 1.968824 1.481886 24.817104 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.275584 6.124877 25.279594 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.212155 3.105189 25.286047 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.018654 4.359879 25.065038 ( 0.0000, 0.0000, 0.0000) 73 O 3.263904 2.971768 26.917683 ( 0.0000, 0.0000, 0.0000) 74 O 3.446549 6.328553 26.911366 ( 0.0000, 0.0000, 0.0000) 75 O 0.064891 6.471239 27.425987 ( 0.0000, 0.0000, 0.0000) 76 H -0.883466 6.457312 27.720962 ( 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 08:18:26 -2.88 +inf -551.633416 4 1 iter: 2 08:19:27 -2.19 -2.43 -571.096365 4 1 iter: 3 08:20:28 -2.43 -1.50 -551.428034 4 1 iter: 4 08:21:29 -3.10 -2.77 -551.385522 3 1 iter: 5 08:22:30 -3.65 -3.36 -551.385672 3 1 iter: 6 08:23:31 -4.09 -3.48 -551.385855 3 1 iter: 7 08:24:33 -4.69 -3.62 -551.383487 3 1 iter: 8 08:25:33 -4.83 -3.61 -551.383649 2 1 iter: 9 08:26:34 -5.08 -3.87 -551.383359 2 1 iter: 10 08:27:36 -5.23 -3.99 -551.383135 2 1 iter: 11 08:28:37 -5.52 -4.10 -551.383481 2 1 iter: 12 08:29:38 -5.86 -4.03 -551.382634 2 1 iter: 13 08:30:39 -6.15 -3.96 -551.383224 2 1 iter: 14 08:31:41 -6.53 -4.48 -551.382844 2 1 iter: 15 08:32:42 -6.62 -4.30 -551.383375 2 1 iter: 16 08:33:43 -6.64 -4.39 -551.383053 2 1 iter: 17 08:34:44 -6.87 -4.67 -551.383132 2 1 iter: 18 08:35:45 -7.19 -4.75 -551.383016 2 1 iter: 19 08:36:47 -7.34 -4.65 -551.383101 2 1 iter: 20 08:37:52 -7.61 -4.83 -551.382949 2 1 Converged after 20 iterations. Dipole moment: (-67.100824, -25.980105, -0.569003) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +440.269688 Potential: -608.004694 External: +0.000000 XC: -409.101844 Entropy (-ST): -1.540245 Local: +26.224024 -------------------------- Free energy: -552.153071 Extrapolated: -551.382949 Dipole-layer corrected work functions: 5.684696, 7.411001 eV Fermi level: -6.54785 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.65659 0.49860 0 341 -6.64354 0.48167 0 342 -6.51345 0.27657 0 343 -6.49818 0.25222 1 340 -6.65536 0.49704 1 341 -6.62083 0.44984 1 342 -6.55837 0.35085 1 343 -6.51727 0.28276 No gap Forces in eV/Ang: 0 O 0.00080 0.00967 -0.30469 1 O -0.00259 -0.00117 0.49704 2 O -0.45862 -0.00679 -0.66145 3 O 0.45810 -0.00665 -0.66235 4 O 0.00692 -0.00015 -0.01242 5 O -0.02314 0.04478 0.22556 6 O 0.00114 0.02505 -0.08309 7 O 0.00396 0.02878 -0.07317 8 O 0.02221 0.00414 -0.01141 9 O 0.05910 0.06531 0.03846 10 O 0.01490 -0.01063 -0.02134 11 O -0.00070 -0.01358 -0.02398 12 O 0.05015 -0.02553 0.01581 13 O -0.01162 0.07561 -0.00377 14 O 0.00051 -0.01439 -0.36133 15 O -0.00385 0.00239 0.54529 16 O -0.44795 -0.00059 -0.64963 17 O 0.44817 -0.00051 -0.64970 18 O 0.00738 -0.00911 -0.00619 19 O -0.02173 -0.06668 0.67324 20 O -0.04413 -0.01337 -0.04601 21 O 0.05093 -0.01514 -0.03891 22 O 0.03523 0.05309 -0.01578 23 O -0.00082 -0.01795 -0.00840 24 O -0.00076 -0.01681 -0.01104 25 O 0.01586 -0.02696 -0.07351 26 O 0.03354 -0.02083 0.01740 27 O 0.02676 -0.00770 0.02148 28 O 0.08395 0.05125 -0.04236 29 O 0.00135 0.01105 -0.34412 30 O -0.00135 0.01099 0.54428 31 O -0.45746 0.00671 -0.66189 32 O 0.45762 0.00627 -0.66269 33 O 0.00261 0.03475 -0.01693 34 O -0.01928 0.06330 0.53776 35 O -0.00019 -0.04210 -0.06815 36 O 0.00423 -0.04279 -0.06314 37 O -0.02907 0.01259 0.02505 38 O -0.00704 0.07273 -0.04838 39 O 0.01866 0.01171 -0.03222 40 O 0.00134 0.02022 -0.07152 41 O 0.04572 0.08752 0.13479 42 O -0.04261 -0.02186 0.02860 43 O 0.00367 0.08168 0.08261 44 O -0.00023 0.00243 1.48020 45 O -0.00062 -0.01265 1.40992 46 O -0.00047 0.01710 1.41219 47 Ru -0.00087 -0.00280 1.63663 48 Ru 0.00234 0.08529 -2.42226 49 Ru 0.00705 -0.00057 0.04460 50 Ru -0.00018 0.15135 -0.27254 51 Ru 0.02010 0.01053 0.04090 52 Ru -0.00769 0.05000 -0.00347 53 Ru 0.04002 0.07340 -0.06221 54 Ru 0.01568 -0.07578 -0.00041 55 Ru -0.00075 -0.00663 1.65398 56 Ru 0.00259 -0.00636 -2.38358 57 Ru 0.01189 -0.12497 0.38416 58 Ru -0.00103 -0.01077 -0.22576 59 Ru 0.00143 -0.01543 -0.11031 60 Ru -0.01385 -0.02819 0.02299 61 Ru -0.00009 0.00537 1.64424 62 Ru 0.00048 -0.08235 -2.42331 63 Ru 0.00239 0.05664 0.34850 64 Ru -0.00024 -0.17412 -0.33304 65 Ru -0.00863 -0.00658 -0.05306 66 Ru 0.02295 -0.04570 0.01725 67 Ru -0.05733 -0.03325 0.01999 68 O -0.02439 0.07059 -0.04054 69 O -0.00208 -0.00078 -0.04530 70 Ti -0.08615 -0.01954 -0.05497 71 Ti -0.12375 0.00546 -0.01235 72 Ti -0.04822 -0.02317 0.01372 73 O -0.00741 -0.06055 0.06395 74 O 0.00431 -0.01156 0.06451 75 O -0.12450 -0.07190 -0.06651 76 H -0.00676 -0.01390 -0.18063 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti Ti O Ti O O O ORu O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O 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 3.202856 -0.005956 20.139073 ( 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 0.038164 -0.023218 23.391722 ( 0.0000, 0.0000, 0.0000) 9 O 3.181818 -0.028986 22.806576 ( 0.0000, 0.0000, 0.0000) 10 O 1.239168 1.538652 21.422234 ( 0.0000, 0.0000, 0.0000) 11 O 5.163686 1.537027 21.441762 ( 0.0000, 0.0000, 0.0000) 12 O 0.001991 -0.070844 25.730261 ( 0.0000, 0.0000, 0.0000) 13 O 4.452859 1.479863 24.772877 ( 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 3.206192 3.098696 20.175901 ( 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 0.030184 3.020846 23.438828 ( 0.0000, 0.0000, 0.0000) 23 O 3.195367 3.072967 22.560015 ( 0.0000, 0.0000, 0.0000) 24 O 1.230250 4.649622 21.445363 ( 0.0000, 0.0000, 0.0000) 25 O 5.176473 4.653411 21.467155 ( 0.0000, 0.0000, 0.0000) 26 O -0.003470 2.911945 26.081914 ( 0.0000, 0.0000, 0.0000) 27 O 4.516731 4.606279 24.852647 ( 0.0000, 0.0000, 0.0000) 28 O 1.906429 4.645734 24.980950 ( 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 3.203612 6.194227 20.173309 ( 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 0.031693 6.356259 23.342993 ( 0.0000, 0.0000, 0.0000) 38 O 3.196965 6.215410 22.559491 ( 0.0000, 0.0000, 0.0000) 39 O 1.254675 7.783675 21.390076 ( 0.0000, 0.0000, 0.0000) 40 O 5.148384 7.783734 21.416947 ( 0.0000, 0.0000, 0.0000) 41 O -0.087474 6.247901 26.014516 ( 0.0000, 0.0000, 0.0000) 42 O 4.451250 7.749192 24.714891 ( 0.0000, 0.0000, 0.0000) 43 O 1.983172 7.710218 24.796718 ( 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 0.003610 -0.012336 21.405250 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200147 1.480692 21.490410 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214380 -0.064727 25.031227 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010439 1.479691 24.708730 ( 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 0.005094 3.094870 21.459575 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203600 4.648322 21.457544 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.006747 6.222918 21.459346 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200325 7.807663 21.477816 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.031306 7.730839 24.658505 ( 0.0000, 0.0000, 0.0000) 68 O 3.262158 -0.080588 26.703316 ( 0.0000, 0.0000, 0.0000) 69 O 1.969473 1.479901 24.815355 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.269973 6.125307 25.272252 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.211552 3.102681 25.283894 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.015822 4.355809 25.067456 ( 0.0000, 0.0000, 0.0000) 73 O 3.262231 2.969469 26.915603 ( 0.0000, 0.0000, 0.0000) 74 O 3.448538 6.329277 26.907308 ( 0.0000, 0.0000, 0.0000) 75 O 0.046687 6.468608 27.422516 ( 0.0000, 0.0000, 0.0000) 76 H -0.904033 6.458330 27.703418 ( 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 08:40:03 -2.43 +inf -552.075660 4 1 iter: 2 08:41:05 -1.69 -2.20 -600.201128 35 1 iter: 3 08:42:06 -1.95 -1.36 -551.662859 34 1 iter: 4 08:43:08 -2.53 -2.43 -551.412258 3 1 iter: 5 08:44:09 -3.24 -2.86 -551.399254 3 1 iter: 6 08:45:10 -3.56 -3.12 -551.396208 3 1 iter: 7 08:46:11 -4.06 -3.37 -551.393296 3 1 iter: 8 08:47:12 -4.29 -3.42 -551.390170 3 1 iter: 9 08:48:13 -4.57 -3.41 -551.390212 2 1 iter: 10 08:49:14 -4.80 -3.52 -551.390644 2 1 iter: 11 08:50:15 -4.97 -3.75 -551.390535 2 1 iter: 12 08:51:17 -4.97 -3.29 -551.391977 2 1 iter: 13 08:52:18 -5.14 -3.66 -551.393203 3 1 iter: 14 08:53:20 -5.75 -3.58 -551.391125 3 1 iter: 15 08:54:21 -5.91 -3.83 -551.390580 2 1 iter: 16 08:55:22 -5.93 -4.15 -551.390862 2 1 iter: 17 08:56:23 -6.00 -4.03 -551.390136 2 1 iter: 18 08:57:24 -6.46 -4.28 -551.390308 2 1 iter: 19 08:58:25 -6.47 -4.40 -551.390683 2 1 iter: 20 08:59:27 -6.48 -4.26 -551.390247 2 1 iter: 21 09:00:28 -6.71 -4.56 -551.390251 2 1 iter: 22 09:01:29 -6.98 -4.50 -551.390422 2 1 iter: 23 09:02:30 -7.23 -4.70 -551.390374 2 1 iter: 24 09:03:31 -7.24 -4.90 -551.390300 2 1 iter: 25 09:04:32 -7.30 -4.75 -551.390598 2 1 iter: 26 09:05:33 -7.54 -4.55 -551.390411 2 1 Converged after 26 iterations. Dipole moment: (-67.095269, -25.985237, -0.572258) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +440.913069 Potential: -608.495813 External: +0.000000 XC: -409.254650 Entropy (-ST): -1.538769 Local: +26.216367 -------------------------- Free energy: -552.159795 Extrapolated: -551.390411 Dipole-layer corrected work functions: 5.684273, 7.420455 eV Fermi level: -6.55236 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.66160 0.49922 0 341 -6.64834 0.48204 0 342 -6.51904 0.27830 0 343 -6.50394 0.25417 1 340 -6.65976 0.49691 1 341 -6.62467 0.44885 1 342 -6.56302 0.35108 1 343 -6.52239 0.28374 No gap Forces in eV/Ang: 0 O 0.00097 0.00863 -0.30244 1 O -0.00302 -0.00076 0.49912 2 O -0.45793 -0.00640 -0.66071 3 O 0.45733 -0.00630 -0.66185 4 O 0.00531 0.01809 -0.02161 5 O -0.02521 0.05010 0.21898 6 O 0.00161 0.02397 -0.08292 7 O 0.00410 0.02731 -0.07095 8 O -0.01392 0.03056 -0.06862 9 O 0.05467 0.06329 0.08810 10 O -0.00292 -0.06359 -0.02463 11 O 0.03043 -0.05427 -0.02458 12 O 0.04396 0.03090 0.11471 13 O -0.02557 0.07139 -0.00755 14 O 0.00081 -0.01299 -0.36096 15 O -0.00448 0.00266 0.54647 16 O -0.44721 -0.00058 -0.64897 17 O 0.44719 -0.00058 -0.64924 18 O -0.00450 0.00719 0.01355 19 O -0.02012 -0.06791 0.64970 20 O -0.04315 -0.01420 -0.04851 21 O 0.05088 -0.01572 -0.03733 22 O -0.00105 0.03930 0.06607 23 O -0.00347 0.04363 -0.02434 24 O 0.02912 -0.01210 -0.03723 25 O 0.00016 -0.00903 -0.02660 26 O 0.02092 0.01023 -0.01214 27 O -0.04140 -0.00898 -0.01353 28 O 0.04752 0.05121 -0.02268 29 O 0.00121 0.01156 -0.34229 30 O -0.00197 0.01096 0.54396 31 O -0.45686 0.00643 -0.66114 32 O 0.45708 0.00608 -0.66206 33 O -0.00453 0.03360 -0.00051 34 O -0.01492 0.06447 0.52227 35 O -0.00036 -0.04216 -0.06907 36 O 0.00540 -0.04284 -0.06213 37 O -0.02769 0.00497 -0.01018 38 O -0.00175 0.03844 -0.02925 39 O -0.01002 0.02006 -0.00988 40 O 0.04447 0.03131 -0.06622 41 O 0.05205 0.03821 0.01612 42 O -0.01796 -0.04249 0.02405 43 O -0.00804 0.05016 0.05964 44 O -0.00034 0.00269 1.48000 45 O -0.00075 -0.01222 1.40942 46 O -0.00068 0.01741 1.41230 47 Ru -0.00094 -0.00312 1.63510 48 Ru 0.00277 0.08527 -2.41923 49 Ru 0.00811 -0.00556 0.06430 50 Ru 0.00007 0.14291 -0.28313 51 Ru 0.03897 -0.00233 0.04133 52 Ru -0.02515 0.01979 -0.06306 53 Ru 0.08801 0.11418 -0.12576 54 Ru 0.03497 -0.02580 -0.06326 55 Ru -0.00065 -0.00599 1.65293 56 Ru 0.00340 -0.00651 -2.38145 57 Ru 0.01478 -0.12534 0.38387 58 Ru -0.00426 -0.00709 -0.23789 59 Ru 0.02359 0.00057 -0.03704 60 Ru -0.02065 -0.02046 0.04090 61 Ru -0.00004 0.00496 1.64271 62 Ru 0.00099 -0.08247 -2.42106 63 Ru 0.00480 0.05412 0.35495 64 Ru -0.00068 -0.17063 -0.33771 65 Ru -0.02134 -0.00811 -0.02848 66 Ru 0.00215 -0.06262 -0.05375 67 Ru -0.07586 -0.03249 0.06501 68 O -0.01502 0.00541 0.05842 69 O -0.00684 0.01567 -0.04951 70 Ti -0.05913 -0.03707 0.09494 71 Ti -0.11284 0.03601 -0.01140 72 Ti 0.02614 -0.01840 -0.01513 73 O -0.00952 -0.06069 0.05826 74 O -0.01283 -0.02897 -0.05574 75 O -0.02630 -0.02723 -0.03286 76 H -0.08476 -0.01810 -0.12121 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti Ti O Ti O O ORu O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu 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 3.203597 -0.006802 20.138938 ( 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 0.040026 -0.024125 23.390320 ( 0.0000, 0.0000, 0.0000) 9 O 3.182816 -0.028753 22.806290 ( 0.0000, 0.0000, 0.0000) 10 O 1.240191 1.538547 21.420855 ( 0.0000, 0.0000, 0.0000) 11 O 5.163495 1.536726 21.440449 ( 0.0000, 0.0000, 0.0000) 12 O 0.003460 -0.073449 25.729314 ( 0.0000, 0.0000, 0.0000) 13 O 4.453925 1.478189 24.770310 ( 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 3.206869 3.098217 20.175972 ( 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 0.031862 3.019112 23.437661 ( 0.0000, 0.0000, 0.0000) 23 O 3.195613 3.071541 22.560985 ( 0.0000, 0.0000, 0.0000) 24 O 1.230530 4.648548 21.445781 ( 0.0000, 0.0000, 0.0000) 25 O 5.176964 4.652305 21.465408 ( 0.0000, 0.0000, 0.0000) 26 O -0.002345 2.910621 26.082544 ( 0.0000, 0.0000, 0.0000) 27 O 4.518452 4.605610 24.848165 ( 0.0000, 0.0000, 0.0000) 28 O 1.907912 4.643760 24.973887 ( 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 3.204196 6.193400 20.172917 ( 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 0.031797 6.355695 23.341933 ( 0.0000, 0.0000, 0.0000) 38 O 3.196914 6.216196 22.558663 ( 0.0000, 0.0000, 0.0000) 39 O 1.255423 7.783154 21.388500 ( 0.0000, 0.0000, 0.0000) 40 O 5.149029 7.783633 21.416117 ( 0.0000, 0.0000, 0.0000) 41 O -0.080323 6.246533 26.013788 ( 0.0000, 0.0000, 0.0000) 42 O 4.450339 7.747268 24.711544 ( 0.0000, 0.0000, 0.0000) 43 O 1.983448 7.710638 24.795480 ( 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 0.004427 -0.012364 21.404967 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200434 1.480752 21.490481 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.215207 -0.065996 25.029273 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011475 1.476797 24.708135 ( 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 0.005311 3.094147 21.456895 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203770 4.646901 21.457856 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.007228 6.222137 21.457642 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201309 7.806476 21.477608 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029808 7.728494 24.657345 ( 0.0000, 0.0000, 0.0000) 68 O 3.263807 -0.081681 26.702344 ( 0.0000, 0.0000, 0.0000) 69 O 1.969781 1.477111 24.815040 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.265323 6.123084 25.263330 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.210043 3.101242 25.277630 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.014208 4.353169 25.067175 ( 0.0000, 0.0000, 0.0000) 73 O 3.263593 2.969472 26.910784 ( 0.0000, 0.0000, 0.0000) 74 O 3.449930 6.327968 26.898658 ( 0.0000, 0.0000, 0.0000) 75 O 0.026001 6.468772 27.422709 ( 0.0000, 0.0000, 0.0000) 76 H -0.930180 6.460156 27.687171 ( 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 09:07:45 -2.51 +inf -551.480878 4 1 iter: 2 09:08:47 -2.58 -2.70 -556.496463 3 1 iter: 3 09:09:48 -2.88 -1.74 -551.417803 4 1 iter: 4 09:10:50 -3.39 -2.92 -551.398193 3 1 iter: 5 09:11:51 -4.07 -3.20 -551.395384 3 1 iter: 6 09:12:52 -4.45 -3.58 -551.395554 3 1 iter: 7 09:13:53 -4.71 -3.65 -551.394462 3 1 iter: 8 09:14:54 -4.63 -3.38 -551.398000 2 1 iter: 9 09:15:56 -4.91 -3.46 -551.394506 3 1 iter: 10 09:16:57 -5.11 -3.82 -551.396003 3 1 iter: 11 09:17:58 -5.38 -3.75 -551.394320 3 1 iter: 12 09:18:59 -5.54 -3.99 -551.396081 3 1 iter: 13 09:20:01 -5.89 -3.79 -551.394691 2 1 iter: 14 09:21:02 -6.17 -4.22 -551.395152 2 1 iter: 15 09:22:03 -6.28 -4.08 -551.394796 2 1 iter: 16 09:23:04 -6.39 -4.42 -551.394835 2 1 iter: 17 09:24:05 -6.31 -4.40 -551.394338 2 1 iter: 18 09:25:07 -6.71 -4.30 -551.394870 2 1 iter: 19 09:26:08 -6.79 -4.40 -551.394525 2 1 iter: 20 09:27:10 -6.90 -4.51 -551.394564 2 1 iter: 21 09:28:11 -7.09 -4.72 -551.394606 2 1 iter: 22 09:29:12 -7.04 -4.83 -551.394578 2 1 iter: 23 09:30:14 -7.26 -4.82 -551.394516 2 1 iter: 24 09:31:15 -7.36 -4.67 -551.394941 2 1 iter: 25 09:32:17 -7.59 -4.42 -551.394678 2 1 Converged after 25 iterations. Dipole moment: (-66.863551, -25.472777, -0.577445) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +440.988361 Potential: -608.551515 External: +0.000000 XC: -409.280298 Entropy (-ST): -1.539258 Local: +26.218403 -------------------------- Free energy: -552.164307 Extrapolated: -551.394678 Dipole-layer corrected work functions: 5.684493, 7.436412 eV Fermi level: -6.56045 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.66892 0.49826 0 341 -6.65633 0.48191 0 342 -6.52736 0.27868 0 343 -6.51263 0.25511 1 340 -6.66794 0.49702 1 341 -6.63265 0.44870 1 342 -6.57106 0.35099 1 343 -6.53056 0.28389 No gap Forces in eV/Ang: 0 O 0.00103 0.00815 -0.30240 1 O -0.00341 -0.00043 0.49768 2 O -0.45828 -0.00625 -0.66085 3 O 0.45763 -0.00617 -0.66207 4 O 0.00273 0.02181 -0.02040 5 O -0.02455 0.05122 0.21295 6 O 0.00174 0.02328 -0.08367 7 O 0.00428 0.02634 -0.07014 8 O -0.03335 0.02321 -0.05530 9 O 0.04653 0.05258 0.08050 10 O -0.00992 -0.06862 -0.02019 11 O 0.03994 -0.05719 -0.01766 12 O 0.03308 0.03442 0.12297 13 O -0.01612 0.06892 -0.01679 14 O 0.00085 -0.01277 -0.36192 15 O -0.00486 0.00272 0.54670 16 O -0.44753 -0.00068 -0.64913 17 O 0.44739 -0.00073 -0.64952 18 O -0.01355 0.00822 0.01704 19 O -0.01909 -0.06977 0.63615 20 O -0.04277 -0.01511 -0.05055 21 O 0.05069 -0.01647 -0.03718 22 O -0.02004 0.03560 0.08248 23 O -0.00569 0.06623 -0.02576 24 O 0.03125 -0.00453 -0.04563 25 O -0.00902 -0.00352 -0.01451 26 O 0.01577 0.00876 -0.02867 27 O -0.05813 -0.00963 -0.01371 28 O 0.02767 0.03720 -0.01321 29 O 0.00108 0.01157 -0.34269 30 O -0.00237 0.01108 0.54328 31 O -0.45719 0.00637 -0.66129 32 O 0.45736 0.00613 -0.66224 33 O -0.00950 0.03177 0.01090 34 O -0.01375 0.06252 0.51324 35 O -0.00023 -0.04242 -0.07043 36 O 0.00556 -0.04307 -0.06246 37 O -0.02900 0.00105 -0.02624 38 O 0.00192 0.00903 -0.00603 39 O -0.01849 0.01586 0.00039 40 O 0.04955 0.02390 -0.06138 41 O 0.03704 0.02169 0.00886 42 O 0.00875 -0.03987 0.03454 43 O -0.02499 0.04284 0.04553 44 O -0.00043 0.00321 1.48008 45 O -0.00078 -0.01217 1.40932 46 O -0.00082 0.01726 1.41240 47 Ru -0.00093 -0.00311 1.63460 48 Ru 0.00299 0.08503 -2.42098 49 Ru 0.00946 -0.00681 0.06704 50 Ru -0.00042 0.13797 -0.28878 51 Ru 0.03762 -0.00845 0.03224 52 Ru -0.01671 -0.00002 -0.07311 53 Ru 0.08118 0.10639 -0.07878 54 Ru 0.03207 0.01557 -0.06556 55 Ru -0.00063 -0.00589 1.65283 56 Ru 0.00375 -0.00650 -2.38324 57 Ru 0.01642 -0.12512 0.38142 58 Ru -0.00475 -0.00549 -0.24558 59 Ru 0.02797 0.00059 0.00087 60 Ru -0.01540 -0.00118 0.03038 61 Ru -0.00007 0.00475 1.64233 62 Ru 0.00140 -0.08247 -2.42270 63 Ru 0.00609 0.05237 0.35386 64 Ru -0.00095 -0.16700 -0.34157 65 Ru -0.01773 -0.00295 -0.00820 66 Ru -0.00396 -0.03646 -0.06993 67 Ru -0.05917 -0.02236 0.07438 68 O -0.01175 0.00344 0.01304 69 O -0.00706 0.04340 -0.05576 70 Ti -0.04719 -0.04313 0.14303 71 Ti -0.08070 0.04450 0.05795 72 Ti 0.04365 -0.01074 -0.01800 73 O -0.00838 -0.05530 0.01071 74 O 0.00369 -0.03110 -0.07029 75 O -0.05888 -0.01486 0.01497 76 H -0.08200 -0.02357 -0.13472 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti Ti OOTi O O Ou O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu 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 3.204383 -0.007822 20.138732 ( 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 0.041999 -0.025380 23.388583 ( 0.0000, 0.0000, 0.0000) 9 O 3.183663 -0.028983 22.805807 ( 0.0000, 0.0000, 0.0000) 10 O 1.241183 1.538063 21.419328 ( 0.0000, 0.0000, 0.0000) 11 O 5.163402 1.536083 21.439214 ( 0.0000, 0.0000, 0.0000) 12 O 0.004789 -0.076406 25.728491 ( 0.0000, 0.0000, 0.0000) 13 O 4.455099 1.475373 24.767299 ( 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 3.207487 3.097560 20.176151 ( 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 0.033373 3.016235 23.436639 ( 0.0000, 0.0000, 0.0000) 23 O 3.195811 3.070081 22.562029 ( 0.0000, 0.0000, 0.0000) 24 O 1.230969 4.647269 21.446136 ( 0.0000, 0.0000, 0.0000) 25 O 5.177476 4.651081 21.464211 ( 0.0000, 0.0000, 0.0000) 26 O -0.001831 2.909133 26.082632 ( 0.0000, 0.0000, 0.0000) 27 O 4.520173 4.604761 24.841046 ( 0.0000, 0.0000, 0.0000) 28 O 1.909343 4.640542 24.964660 ( 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 3.204729 6.192180 20.172670 ( 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 0.032299 6.354563 23.340632 ( 0.0000, 0.0000, 0.0000) 38 O 3.196833 6.216462 22.558081 ( 0.0000, 0.0000, 0.0000) 39 O 1.256038 7.782384 21.386787 ( 0.0000, 0.0000, 0.0000) 40 O 5.149848 7.783294 21.415540 ( 0.0000, 0.0000, 0.0000) 41 O -0.071124 6.244588 26.012849 ( 0.0000, 0.0000, 0.0000) 42 O 4.449840 7.744511 24.707052 ( 0.0000, 0.0000, 0.0000) 43 O 1.983683 7.710711 24.792825 ( 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 0.005342 -0.012611 21.404612 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200732 1.480427 21.490257 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216349 -0.068110 25.027169 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012738 1.473628 24.707306 ( 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 0.005650 3.093197 21.454721 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204010 4.645228 21.458221 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.007772 6.221130 21.456075 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202216 7.804855 21.477018 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.028195 7.725840 24.656014 ( 0.0000, 0.0000, 0.0000) 68 O 3.266584 -0.085202 26.700780 ( 0.0000, 0.0000, 0.0000) 69 O 1.970181 1.473621 24.815196 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.259976 6.119948 25.251909 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.209124 3.099314 25.269413 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.012736 4.350640 25.067009 ( 0.0000, 0.0000, 0.0000) 73 O 3.265648 2.970545 26.903558 ( 0.0000, 0.0000, 0.0000) 74 O 3.452044 6.326248 26.886993 ( 0.0000, 0.0000, 0.0000) 75 O -0.001061 6.469696 27.423946 ( 0.0000, 0.0000, 0.0000) 76 H -0.964384 6.462653 27.666584 ( 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 09:34:29 -2.30 +inf -551.649269 4 1 iter: 2 09:35:31 -2.11 -2.42 -571.271253 4 1 iter: 3 09:36:32 -2.39 -1.50 -551.490836 4 1 iter: 4 09:37:33 -2.92 -2.63 -551.403637 3 1 iter: 5 09:38:34 -3.57 -3.08 -551.400700 3 1 iter: 6 09:39:35 -3.96 -3.32 -551.399970 3 1 iter: 7 09:40:37 -4.46 -3.52 -551.398697 3 1 iter: 8 09:41:38 -4.33 -3.32 -551.401729 3 1 iter: 9 09:42:39 -4.60 -3.38 -551.397830 2 1 iter: 10 09:43:41 -4.84 -3.74 -551.398534 3 1 iter: 11 09:44:42 -5.19 -3.88 -551.398111 3 1 iter: 12 09:45:43 -5.35 -3.85 -551.400016 3 1 iter: 13 09:46:45 -5.73 -3.72 -551.398009 3 1 iter: 14 09:47:46 -6.07 -4.10 -551.399020 2 1 iter: 15 09:48:47 -6.23 -3.92 -551.398544 2 1 iter: 16 09:49:49 -6.20 -4.18 -551.398368 2 1 iter: 17 09:50:50 -6.12 -4.31 -551.398033 2 1 iter: 18 09:51:51 -6.55 -4.44 -551.398504 2 1 iter: 19 09:52:53 -6.35 -4.25 -551.397737 2 1 iter: 20 09:53:54 -6.58 -4.13 -551.398131 2 1 iter: 21 09:54:55 -6.74 -4.50 -551.398080 2 1 iter: 22 09:55:56 -6.86 -4.68 -551.397998 2 1 iter: 23 09:56:57 -6.99 -4.54 -551.398006 2 1 iter: 24 09:57:58 -7.02 -4.56 -551.398488 2 1 iter: 25 09:59:00 -7.10 -4.43 -551.398074 2 1 iter: 26 10:00:01 -7.45 -4.65 -551.398182 2 1 Converged after 26 iterations. Dipole moment: (-66.276449, -24.577107, -0.583121) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.201044 Potential: -608.732427 External: +0.000000 XC: -409.320852 Entropy (-ST): -1.539851 Local: +26.223979 -------------------------- Free energy: -552.168107 Extrapolated: -551.398182 Dipole-layer corrected work functions: 5.684193, 7.453333 eV Fermi level: -6.56876 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.67651 0.49734 0 341 -6.66489 0.48225 0 342 -6.53546 0.27834 0 343 -6.52175 0.25638 1 340 -6.67646 0.49727 1 341 -6.64095 0.44868 1 342 -6.57938 0.35102 1 343 -6.53921 0.28443 No gap Forces in eV/Ang: 0 O 0.00114 0.00770 -0.30076 1 O -0.00384 -0.00017 0.49726 2 O -0.45824 -0.00620 -0.66017 3 O 0.45753 -0.00615 -0.66146 4 O 0.00125 0.02251 -0.02017 5 O -0.02384 0.05120 0.20722 6 O 0.00157 0.02268 -0.08336 7 O 0.00476 0.02540 -0.06816 8 O -0.04677 0.01236 -0.03678 9 O 0.04123 0.04318 0.06662 10 O -0.01450 -0.06824 -0.01583 11 O 0.04562 -0.05580 -0.01289 12 O 0.02463 0.02946 0.11493 13 O -0.01383 0.06288 -0.02777 14 O 0.00089 -0.01248 -0.36117 15 O -0.00520 0.00291 0.54813 16 O -0.44745 -0.00067 -0.64850 17 O 0.44720 -0.00075 -0.64904 18 O -0.02096 0.00822 0.01761 19 O -0.01811 -0.07171 0.62696 20 O -0.04263 -0.01616 -0.05114 21 O 0.05073 -0.01735 -0.03582 22 O -0.03538 0.03581 0.08855 23 O -0.00692 0.08029 -0.03033 24 O 0.02970 0.00306 -0.05238 25 O -0.01658 -0.00129 -0.01028 26 O 0.01320 0.00866 -0.03762 27 O -0.07132 -0.00157 -0.00728 28 O 0.00081 0.01507 -0.00603 29 O 0.00092 0.01141 -0.34150 30 O -0.00271 0.01128 0.54386 31 O -0.45715 0.00630 -0.66061 32 O 0.45720 0.00615 -0.66158 33 O -0.01231 0.03148 0.01751 34 O -0.01309 0.05992 0.50631 35 O -0.00040 -0.04312 -0.07055 36 O 0.00600 -0.04360 -0.06135 37 O -0.03071 -0.00121 -0.04055 38 O 0.00514 -0.01268 0.01321 39 O -0.02136 0.00950 0.00499 40 O 0.04972 0.01651 -0.06146 41 O 0.03399 0.01170 0.04585 42 O 0.02876 -0.04100 0.03289 43 O -0.03641 0.04114 0.03356 44 O -0.00054 0.00362 1.48078 45 O -0.00080 -0.01205 1.40991 46 O -0.00096 0.01728 1.41317 47 Ru -0.00091 -0.00321 1.63568 48 Ru 0.00326 0.08469 -2.41823 49 Ru 0.01083 -0.00844 0.06983 50 Ru -0.00101 0.13428 -0.29261 51 Ru 0.03384 -0.01578 0.02315 52 Ru -0.00740 -0.01854 -0.07760 53 Ru 0.07268 0.09812 -0.05385 54 Ru 0.02636 0.04714 -0.06612 55 Ru -0.00060 -0.00586 1.65434 56 Ru 0.00408 -0.00646 -2.38019 57 Ru 0.01790 -0.12512 0.38147 58 Ru -0.00512 -0.00426 -0.25059 59 Ru 0.02978 0.00002 0.03350 60 Ru -0.01018 0.01722 0.01809 61 Ru -0.00011 0.00472 1.64368 62 Ru 0.00187 -0.08242 -2.41997 63 Ru 0.00715 0.04994 0.35487 64 Ru -0.00106 -0.16389 -0.34398 65 Ru -0.01389 0.00112 0.00937 66 Ru -0.00846 -0.00747 -0.07944 67 Ru -0.04471 -0.01259 0.07845 68 O -0.01611 0.02058 -0.01282 69 O -0.00463 0.07272 -0.06357 70 Ti 0.00096 -0.04434 0.19289 71 Ti -0.04931 0.04870 0.11044 72 Ti 0.05134 0.00156 -0.02332 73 O 0.00095 -0.04543 -0.02583 74 O 0.02809 -0.03875 -0.07461 75 O -0.05542 0.01808 -0.01499 76 H -0.05679 -0.02316 -0.15018 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti Ti OOTi O O Ou O Ru ORu O O Ru O O ORu O Ru O O OOu Ru O O Ru 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 3.205384 -0.008545 20.138236 ( 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 0.043642 -0.026427 23.386573 ( 0.0000, 0.0000, 0.0000) 9 O 3.185893 -0.027609 22.806534 ( 0.0000, 0.0000, 0.0000) 10 O 1.242364 1.537000 21.417246 ( 0.0000, 0.0000, 0.0000) 11 O 5.163962 1.534916 21.437282 ( 0.0000, 0.0000, 0.0000) 12 O 0.007235 -0.079321 25.728964 ( 0.0000, 0.0000, 0.0000) 13 O 4.456405 1.475025 24.763527 ( 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 3.208001 3.097059 20.176441 ( 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 0.034950 3.015341 23.436605 ( 0.0000, 0.0000, 0.0000) 23 O 3.196023 3.069580 22.562604 ( 0.0000, 0.0000, 0.0000) 24 O 1.231688 4.646062 21.445685 ( 0.0000, 0.0000, 0.0000) 25 O 5.177975 4.649518 21.461152 ( 0.0000, 0.0000, 0.0000) 26 O 0.000261 2.907143 26.082887 ( 0.0000, 0.0000, 0.0000) 27 O 4.521499 4.603754 24.836746 ( 0.0000, 0.0000, 0.0000) 28 O 1.911695 4.638641 24.956215 ( 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 3.205274 6.191976 20.172409 ( 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 0.031598 6.354096 23.338668 ( 0.0000, 0.0000, 0.0000) 38 O 3.196907 6.217603 22.557130 ( 0.0000, 0.0000, 0.0000) 39 O 1.256789 7.781909 21.384658 ( 0.0000, 0.0000, 0.0000) 40 O 5.151371 7.783534 21.413019 ( 0.0000, 0.0000, 0.0000) 41 O -0.061691 6.243497 26.013407 ( 0.0000, 0.0000, 0.0000) 42 O 4.449071 7.741518 24.703918 ( 0.0000, 0.0000, 0.0000) 43 O 1.983306 7.712604 24.792673 ( 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 0.007009 -0.012881 21.404689 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201157 1.480547 21.489261 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218475 -0.067613 25.024448 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014472 1.470612 24.705555 ( 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 0.006427 3.092263 21.451328 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204074 4.643845 21.458879 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.008170 6.220280 21.453808 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203505 7.803356 21.475658 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.025460 7.722802 24.655972 ( 0.0000, 0.0000, 0.0000) 68 O 3.267860 -0.084749 26.698370 ( 0.0000, 0.0000, 0.0000) 69 O 1.970453 1.471941 24.813162 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.253964 6.116506 25.244087 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.206020 3.098341 25.264165 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.011198 4.347323 25.066575 ( 0.0000, 0.0000, 0.0000) 73 O 3.266963 2.969187 26.897877 ( 0.0000, 0.0000, 0.0000) 74 O 3.454327 6.324222 26.876689 ( 0.0000, 0.0000, 0.0000) 75 O -0.027105 6.469796 27.423562 ( 0.0000, 0.0000, 0.0000) 76 H -0.996874 6.464234 27.643306 ( 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 10:02:13 -2.33 +inf -551.674383 4 1 iter: 2 10:03:15 -2.07 -2.42 -571.219994 37 1 iter: 3 10:04:16 -2.37 -1.50 -551.572216 4 1 iter: 4 10:05:18 -2.84 -2.54 -551.417110 3 1 iter: 5 10:06:20 -3.52 -2.94 -551.407354 3 1 iter: 6 10:07:21 -3.94 -3.31 -551.406576 3 1 iter: 7 10:08:22 -4.43 -3.51 -551.404987 3 1 iter: 8 10:09:24 -4.30 -3.36 -551.405311 3 1 iter: 9 10:10:25 -4.60 -3.54 -551.403829 3 1 iter: 10 10:11:26 -4.81 -3.55 -551.404422 2 1 iter: 11 10:12:28 -5.00 -3.83 -551.404769 3 1 iter: 12 10:13:29 -5.50 -3.98 -551.404177 2 1 iter: 13 10:14:30 -5.72 -4.18 -551.404789 2 1 iter: 14 10:15:32 -5.93 -4.06 -551.403765 3 1 iter: 15 10:16:33 -5.97 -3.98 -551.404326 3 1 iter: 16 10:17:34 -6.17 -4.35 -551.404198 2 1 iter: 17 10:18:35 -6.49 -4.34 -551.403928 2 1 iter: 18 10:19:36 -6.66 -4.22 -551.404114 2 1 iter: 19 10:20:38 -7.03 -4.59 -551.404125 2 1 iter: 20 10:21:39 -7.03 -4.66 -551.404113 2 1 iter: 21 10:22:41 -7.02 -4.73 -551.404482 2 1 iter: 22 10:23:42 -7.56 -4.48 -551.404241 2 1 Converged after 22 iterations. Dipole moment: (-65.720802, -24.369805, -0.588768) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.627231 Potential: -609.067990 External: +0.000000 XC: -409.416578 Entropy (-ST): -1.540507 Local: +26.223349 -------------------------- Free energy: -552.174494 Extrapolated: -551.404241 Dipole-layer corrected work functions: 5.684307, 7.470578 eV Fermi level: -6.57744 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.68411 0.49597 0 341 -6.67358 0.48227 0 342 -6.54410 0.27827 0 343 -6.53095 0.25721 1 340 -6.68540 0.49761 1 341 -6.64984 0.44899 1 342 -6.58810 0.35108 1 343 -6.54811 0.28479 No gap Forces in eV/Ang: 0 O 0.00118 0.00739 -0.30024 1 O -0.00440 -0.00017 0.49457 2 O -0.45834 -0.00605 -0.66039 3 O 0.45758 -0.00602 -0.66173 4 O -0.00083 0.02135 -0.02006 5 O -0.02037 0.05257 0.19859 6 O 0.00179 0.02248 -0.08420 7 O 0.00487 0.02444 -0.06714 8 O -0.06028 -0.00344 -0.00173 9 O 0.02334 0.01449 0.02160 10 O -0.01644 -0.05393 -0.00329 11 O 0.04617 -0.04344 -0.00399 12 O 0.00463 0.03224 0.07663 13 O 0.00003 0.06055 -0.03265 14 O 0.00091 -0.01233 -0.36187 15 O -0.00554 0.00306 0.54834 16 O -0.44755 -0.00074 -0.64871 17 O 0.44716 -0.00090 -0.64942 18 O -0.02834 0.00746 0.01386 19 O -0.01526 -0.07625 0.60962 20 O -0.04260 -0.01691 -0.05181 21 O 0.05070 -0.01786 -0.03441 22 O -0.05044 0.02658 0.06355 23 O -0.00638 0.07877 -0.03477 24 O 0.02174 0.01355 -0.05623 25 O -0.02532 0.00064 -0.00080 26 O 0.00721 0.01272 -0.04615 27 O -0.07586 0.00170 -0.00044 28 O -0.05436 -0.01515 0.00399 29 O 0.00085 0.01085 -0.34148 30 O -0.00313 0.01115 0.54316 31 O -0.45726 0.00620 -0.66086 32 O 0.45721 0.00616 -0.66184 33 O -0.01483 0.02282 0.02442 34 O -0.01140 0.05667 0.49386 35 O 0.00004 -0.04333 -0.07239 36 O 0.00585 -0.04340 -0.06163 37 O -0.03272 0.00337 -0.04806 38 O 0.00978 -0.04217 0.03222 39 O -0.01867 -0.00080 0.01589 40 O 0.04250 0.00191 -0.04853 41 O 0.08605 -0.02657 0.01753 42 O 0.04147 -0.03205 0.03059 43 O -0.03832 0.01996 0.01100 44 O -0.00064 0.00391 1.48067 45 O -0.00085 -0.01195 1.40957 46 O -0.00113 0.01698 1.41277 47 Ru -0.00083 -0.00346 1.63438 48 Ru 0.00354 0.08454 -2.41943 49 Ru 0.01266 -0.00879 0.06669 50 Ru -0.00228 0.12707 -0.29746 51 Ru 0.01865 -0.02433 0.00283 52 Ru 0.01092 -0.03494 -0.05986 53 Ru 0.03627 0.05806 -0.03592 54 Ru 0.01010 0.07668 -0.03888 55 Ru -0.00055 -0.00563 1.65373 56 Ru 0.00442 -0.00612 -2.38166 57 Ru 0.01953 -0.12418 0.37903 58 Ru -0.00564 -0.00163 -0.25873 59 Ru 0.02458 0.00043 0.08168 60 Ru 0.00129 0.04237 -0.00409 61 Ru -0.00012 0.00460 1.64258 62 Ru 0.00242 -0.08269 -2.42131 63 Ru 0.00862 0.05016 0.35227 64 Ru -0.00202 -0.15860 -0.34770 65 Ru -0.00521 0.00329 0.03350 66 Ru -0.01228 0.03661 -0.07085 67 Ru -0.00428 0.01306 0.06438 68 O -0.01269 0.01848 -0.00636 69 O 0.00683 0.08620 -0.07018 70 Ti 0.04157 -0.02140 0.14764 71 Ti 0.00728 0.04450 0.10854 72 Ti 0.05497 0.01062 -0.02813 73 O -0.00389 -0.03594 -0.01801 74 O 0.01775 -0.07178 0.01181 75 O -0.03835 -0.01202 0.02438 76 H -0.08036 -0.02946 -0.14729 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti Ti OOTi O O ORu O Ru ORu O ORu O O ORu O Ru O O OOu Ru O O Ru 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 3.206223 -0.009283 20.137722 ( 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 0.044962 -0.027633 23.384909 ( 0.0000, 0.0000, 0.0000) 9 O 3.187484 -0.027071 22.806627 ( 0.0000, 0.0000, 0.0000) 10 O 1.243281 1.535916 21.415541 ( 0.0000, 0.0000, 0.0000) 11 O 5.164454 1.533770 21.435763 ( 0.0000, 0.0000, 0.0000) 12 O 0.009037 -0.081977 25.729136 ( 0.0000, 0.0000, 0.0000) 13 O 4.457559 1.473827 24.760049 ( 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 3.208336 3.096518 20.176726 ( 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 0.036079 3.013605 23.436374 ( 0.0000, 0.0000, 0.0000) 23 O 3.196160 3.069035 22.563076 ( 0.0000, 0.0000, 0.0000) 24 O 1.232347 4.644940 21.445253 ( 0.0000, 0.0000, 0.0000) 25 O 5.178295 4.648144 21.459200 ( 0.0000, 0.0000, 0.0000) 26 O 0.001418 2.905631 26.082682 ( 0.0000, 0.0000, 0.0000) 27 O 4.522451 4.602898 24.830892 ( 0.0000, 0.0000, 0.0000) 28 O 1.912987 4.635870 24.947582 ( 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 3.205683 6.191405 20.172310 ( 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 0.031323 6.353303 23.336855 ( 0.0000, 0.0000, 0.0000) 38 O 3.196952 6.217973 22.556587 ( 0.0000, 0.0000, 0.0000) 39 O 1.257333 7.781256 21.382936 ( 0.0000, 0.0000, 0.0000) 40 O 5.152718 7.783435 21.411226 ( 0.0000, 0.0000, 0.0000) 41 O -0.051625 6.241807 26.013519 ( 0.0000, 0.0000, 0.0000) 42 O 4.448755 7.738418 24.700252 ( 0.0000, 0.0000, 0.0000) 43 O 1.983042 7.713609 24.791223 ( 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 0.008294 -0.013345 21.404561 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201600 1.480199 21.488365 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220219 -0.068219 25.021833 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015916 1.468044 24.704221 ( 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 0.007082 3.091321 21.449316 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204249 4.642664 21.459289 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.008597 6.219364 21.452250 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204464 7.802126 21.474327 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.023434 7.720223 24.655677 ( 0.0000, 0.0000, 0.0000) 68 O 3.269825 -0.086447 26.696433 ( 0.0000, 0.0000, 0.0000) 69 O 1.970874 1.469960 24.811849 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.249027 6.113209 25.235190 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.204273 3.097146 25.257951 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.010019 4.344705 25.066062 ( 0.0000, 0.0000, 0.0000) 73 O 3.268715 2.969008 26.891515 ( 0.0000, 0.0000, 0.0000) 74 O 3.456579 6.321747 26.866491 ( 0.0000, 0.0000, 0.0000) 75 O -0.053142 6.470277 27.424030 ( 0.0000, 0.0000, 0.0000) 76 H -1.030005 6.466074 27.620968 ( 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 10:25:54 -2.36 +inf -551.564512 4 1 iter: 2 10:26:56 -2.30 -2.53 -563.107698 4 1 iter: 3 10:27:57 -2.58 -1.58 -551.453704 4 1 iter: 4 10:28:58 -3.09 -2.77 -551.412336 3 1 iter: 5 10:30:00 -3.74 -3.17 -551.410697 3 1 iter: 6 10:31:01 -4.16 -3.39 -551.409922 3 1 iter: 7 10:32:02 -4.50 -3.52 -551.408754 3 1 iter: 8 10:33:03 -4.37 -3.36 -551.418613 2 1 iter: 9 10:34:05 -4.62 -3.18 -551.408679 3 1 iter: 10 10:35:06 -4.85 -3.73 -551.409565 3 1 iter: 11 10:36:07 -5.24 -3.74 -551.408876 3 1 iter: 12 10:37:09 -5.35 -3.79 -551.411274 3 1 iter: 13 10:38:10 -5.56 -3.60 -551.408528 3 1 iter: 14 10:39:11 -5.87 -4.13 -551.409461 2 1 iter: 15 10:40:12 -6.05 -3.91 -551.408856 2 1 iter: 16 10:41:14 -6.22 -4.27 -551.408982 2 1 iter: 17 10:42:15 -6.08 -4.19 -551.408494 2 1 iter: 18 10:43:16 -6.34 -4.39 -551.408829 2 1 iter: 19 10:44:17 -6.30 -4.39 -551.408282 2 1 iter: 20 10:45:19 -6.61 -4.20 -551.408554 2 1 iter: 21 10:46:20 -6.84 -4.61 -551.408500 2 1 iter: 22 10:47:21 -6.77 -4.58 -551.408497 2 1 iter: 23 10:48:22 -6.90 -4.62 -551.408510 2 1 iter: 24 10:49:24 -7.20 -4.67 -551.408749 2 1 iter: 25 10:50:25 -7.63 -4.79 -551.408580 2 1 Converged after 25 iterations. Dipole moment: (-65.050979, -23.832570, -0.594657) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.832140 Potential: -609.248660 External: +0.000000 XC: -409.455366 Entropy (-ST): -1.541271 Local: +26.233942 -------------------------- Free energy: -552.179215 Extrapolated: -551.408580 Dipole-layer corrected work functions: 5.684735, 7.488872 eV Fermi level: -6.58680 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.69286 0.49520 0 341 -6.68274 0.48200 0 342 -6.55337 0.27812 0 343 -6.54066 0.25777 1 340 -6.69486 0.49774 1 341 -6.65931 0.44915 1 342 -6.59736 0.35092 1 343 -6.55748 0.28481 No gap Forces in eV/Ang: 0 O 0.00123 0.00710 -0.30023 1 O -0.00486 -0.00023 0.49280 2 O -0.45853 -0.00611 -0.66064 3 O 0.45771 -0.00611 -0.66201 4 O -0.00194 0.01993 -0.01947 5 O -0.01778 0.05236 0.19118 6 O 0.00185 0.02226 -0.08468 7 O 0.00504 0.02360 -0.06624 8 O -0.06739 -0.01132 0.02378 9 O 0.01232 -0.00502 -0.00794 10 O -0.01750 -0.04287 0.00693 11 O 0.04619 -0.03475 0.00254 12 O -0.01221 0.03236 0.04540 13 O 0.00387 0.05709 -0.03235 14 O 0.00088 -0.01244 -0.36256 15 O -0.00573 0.00316 0.54851 16 O -0.44774 -0.00070 -0.64898 17 O 0.44724 -0.00090 -0.64983 18 O -0.03300 0.00547 0.00938 19 O -0.01323 -0.07965 0.59891 20 O -0.04275 -0.01762 -0.05215 21 O 0.05084 -0.01836 -0.03331 22 O -0.05965 0.01896 0.04613 23 O -0.00555 0.07533 -0.03794 24 O 0.01522 0.02163 -0.05576 25 O -0.03186 -0.00038 0.00209 26 O 0.00321 0.01322 -0.05058 27 O -0.07458 0.00946 0.00661 28 O -0.08760 -0.03217 -0.00038 29 O 0.00073 0.01045 -0.34175 30 O -0.00341 0.01128 0.54276 31 O -0.45742 0.00620 -0.66111 32 O 0.45722 0.00625 -0.66210 33 O -0.01576 0.01984 0.02671 34 O -0.01032 0.05351 0.48494 35 O 0.00033 -0.04387 -0.07346 36 O 0.00582 -0.04356 -0.06140 37 O -0.03341 0.00643 -0.04895 38 O 0.01271 -0.05797 0.04691 39 O -0.01630 -0.00750 0.02178 40 O 0.03545 -0.00776 -0.04269 41 O 0.07070 -0.04011 0.04872 42 O 0.05019 -0.02888 0.02071 43 O -0.03598 0.00746 -0.00319 44 O -0.00072 0.00413 1.47914 45 O -0.00089 -0.01201 1.40793 46 O -0.00126 0.01704 1.41117 47 Ru -0.00076 -0.00360 1.63376 48 Ru 0.00378 0.08432 -2.42220 49 Ru 0.01421 -0.00951 0.06198 50 Ru -0.00326 0.12311 -0.30112 51 Ru 0.00835 -0.02881 -0.00860 52 Ru 0.02340 -0.03933 -0.04771 53 Ru 0.01038 0.03299 -0.00796 54 Ru -0.00082 0.09068 -0.02454 55 Ru -0.00049 -0.00573 1.65335 56 Ru 0.00466 -0.00601 -2.38395 57 Ru 0.02055 -0.12390 0.37748 58 Ru -0.00587 -0.00004 -0.26386 59 Ru 0.02037 0.00037 0.10673 60 Ru 0.00808 0.05601 -0.02160 61 Ru -0.00013 0.00474 1.64199 62 Ru 0.00289 -0.08268 -2.42401 63 Ru 0.00962 0.04953 0.35042 64 Ru -0.00267 -0.15508 -0.35092 65 Ru 0.00036 0.00392 0.04514 66 Ru -0.01269 0.06067 -0.06282 67 Ru 0.02042 0.02102 0.05322 68 O -0.01717 0.02777 -0.01963 69 O 0.01317 0.09637 -0.07594 70 Ti 0.09084 0.00012 0.12362 71 Ti 0.04435 0.03750 0.11530 72 Ti 0.05589 0.02662 -0.03132 73 O -0.01323 -0.02626 -0.00180 74 O 0.00692 -0.08511 0.04035 75 O -0.09835 -0.02462 -0.01523 76 H -0.04212 -0.02367 -0.15198 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti Ti OOTi O O ORu O ORu ORu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru 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 3.207112 -0.010020 20.137294 ( 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 0.046396 -0.028967 23.383253 ( 0.0000, 0.0000, 0.0000) 9 O 3.188858 -0.026832 22.806274 ( 0.0000, 0.0000, 0.0000) 10 O 1.244270 1.535030 21.413882 ( 0.0000, 0.0000, 0.0000) 11 O 5.165037 1.532755 21.434401 ( 0.0000, 0.0000, 0.0000) 12 O 0.010500 -0.084631 25.728717 ( 0.0000, 0.0000, 0.0000) 13 O 4.458807 1.472405 24.756516 ( 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 3.208653 3.095992 20.176981 ( 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 0.037015 3.011674 23.435922 ( 0.0000, 0.0000, 0.0000) 23 O 3.196400 3.068593 22.563626 ( 0.0000, 0.0000, 0.0000) 24 O 1.232989 4.644042 21.444861 ( 0.0000, 0.0000, 0.0000) 25 O 5.178554 4.646813 21.457095 ( 0.0000, 0.0000, 0.0000) 26 O 0.002657 2.903844 26.082449 ( 0.0000, 0.0000, 0.0000) 27 O 4.523563 4.602139 24.825807 ( 0.0000, 0.0000, 0.0000) 28 O 1.914046 4.632754 24.938843 ( 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 3.206115 6.190727 20.172273 ( 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 0.031077 6.352640 23.334887 ( 0.0000, 0.0000, 0.0000) 38 O 3.197109 6.218034 22.556392 ( 0.0000, 0.0000, 0.0000) 39 O 1.257965 7.780504 21.381135 ( 0.0000, 0.0000, 0.0000) 40 O 5.154007 7.783275 21.409666 ( 0.0000, 0.0000, 0.0000) 41 O -0.042093 6.239954 26.013724 ( 0.0000, 0.0000, 0.0000) 42 O 4.448423 7.735501 24.696506 ( 0.0000, 0.0000, 0.0000) 43 O 1.982812 7.714486 24.789510 ( 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 0.009567 -0.013832 21.404181 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202271 1.479832 21.487579 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221633 -0.069062 25.019528 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017341 1.465676 24.702726 ( 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 0.007776 3.090471 21.447678 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204558 4.641675 21.459532 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.009108 6.218525 21.450749 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.205433 7.801117 21.473088 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.021617 7.717754 24.655076 ( 0.0000, 0.0000, 0.0000) 68 O 3.271677 -0.087633 26.694610 ( 0.0000, 0.0000, 0.0000) 69 O 1.971394 1.468098 24.810424 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.244677 6.110245 25.226479 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.203290 3.095795 25.251961 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.009166 4.342236 25.065887 ( 0.0000, 0.0000, 0.0000) 73 O 3.270013 2.968966 26.885415 ( 0.0000, 0.0000, 0.0000) 74 O 3.458748 6.319356 26.856562 ( 0.0000, 0.0000, 0.0000) 75 O -0.079720 6.470515 27.423746 ( 0.0000, 0.0000, 0.0000) 76 H -1.062974 6.467971 27.598397 ( 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 10:52:37 -2.38 +inf -551.894655 4 1 iter: 2 10:53:38 -1.84 -2.27 -588.568140 36 1 iter: 3 10:54:40 -2.15 -1.41 -551.784431 4 1 iter: 4 10:55:41 -2.65 -2.34 -551.438636 3 1 iter: 5 10:56:42 -3.30 -2.82 -551.419871 3 1 iter: 6 10:57:43 -3.65 -3.12 -551.415409 3 1 iter: 7 10:58:45 -4.17 -3.46 -551.413829 2 1 iter: 8 10:59:46 -4.41 -3.46 -551.412039 3 1 iter: 9 11:00:47 -4.61 -3.61 -551.411551 2 1 iter: 10 11:01:48 -4.73 -3.51 -551.416900 2 1 iter: 11 11:02:49 -5.18 -3.38 -551.412501 2 1 iter: 12 11:03:51 -5.30 -3.94 -551.412195 2 1 iter: 13 11:04:52 -5.38 -4.00 -551.414638 3 1 iter: 14 11:05:53 -5.91 -3.65 -551.413526 3 1 iter: 15 11:06:55 -6.16 -3.83 -551.412814 2 1 iter: 16 11:07:57 -6.21 -4.15 -551.412744 2 1 iter: 17 11:08:58 -5.98 -4.21 -551.412281 1 1 iter: 18 11:09:59 -6.32 -4.41 -551.412142 2 1 iter: 19 11:11:01 -6.65 -4.22 -551.412990 2 1 iter: 20 11:12:02 -6.50 -4.14 -551.412352 2 1 iter: 21 11:13:03 -6.84 -4.63 -551.412373 2 1 iter: 22 11:14:04 -7.08 -4.55 -551.412440 2 1 iter: 23 11:15:06 -7.42 -4.86 -551.412534 2 1 Converged after 23 iterations. Dipole moment: (-64.332984, -23.285645, -0.600991) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.105252 Potential: -609.478545 External: +0.000000 XC: -409.505266 Entropy (-ST): -1.541410 Local: +26.236730 -------------------------- Free energy: -552.183239 Extrapolated: -551.412534 Dipole-layer corrected work functions: 5.684211, 7.507566 eV Fermi level: -6.59589 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.70114 0.49418 0 341 -6.69232 0.48265 0 342 -6.56230 0.27788 0 343 -6.55045 0.25889 1 340 -6.70436 0.49826 1 341 -6.66856 0.44939 1 342 -6.60670 0.35133 1 343 -6.56703 0.28557 No gap Forces in eV/Ang: 0 O 0.00129 0.00682 -0.29919 1 O -0.00531 -0.00022 0.49096 2 O -0.45810 -0.00613 -0.66034 3 O 0.45722 -0.00615 -0.66177 4 O -0.00283 0.01978 -0.02010 5 O -0.01543 0.05203 0.18336 6 O 0.00197 0.02223 -0.08434 7 O 0.00515 0.02293 -0.06448 8 O -0.07306 -0.01547 0.04144 9 O 0.00585 -0.01878 -0.02859 10 O -0.01835 -0.03558 0.01563 11 O 0.04777 -0.02970 0.00750 12 O -0.02948 0.03437 0.02515 13 O 0.00371 0.05610 -0.02585 14 O 0.00086 -0.01273 -0.36187 15 O -0.00589 0.00328 0.54829 16 O -0.44732 -0.00071 -0.64868 17 O 0.44670 -0.00095 -0.64968 18 O -0.03665 0.00408 0.00488 19 O -0.01095 -0.08276 0.58936 20 O -0.04261 -0.01841 -0.05190 21 O 0.05073 -0.01895 -0.03150 22 O -0.06585 0.00962 0.02996 23 O -0.00403 0.07055 -0.04432 24 O 0.00937 0.02656 -0.05459 25 O -0.03651 -0.00215 0.00427 26 O -0.00014 0.01081 -0.05392 27 O -0.06997 0.01643 0.01032 28 O -0.10551 -0.03030 0.00027 29 O 0.00061 0.01015 -0.34070 30 O -0.00367 0.01136 0.54205 31 O -0.45702 0.00621 -0.66085 32 O 0.45667 0.00635 -0.66187 33 O -0.01615 0.01883 0.02682 34 O -0.00912 0.05041 0.47555 35 O 0.00072 -0.04456 -0.07371 36 O 0.00578 -0.04380 -0.06019 37 O -0.03379 0.00896 -0.04818 38 O 0.01471 -0.06693 0.05346 39 O -0.01448 -0.01211 0.02641 40 O 0.02910 -0.01496 -0.03872 41 O 0.03816 -0.03990 0.07275 42 O 0.05646 -0.02250 0.01859 43 O -0.03090 -0.00298 -0.01352 44 O -0.00080 0.00436 1.48072 45 O -0.00095 -0.01201 1.40950 46 O -0.00137 0.01711 1.41278 47 Ru -0.00070 -0.00369 1.63322 48 Ru 0.00406 0.08407 -2.41932 49 Ru 0.01561 -0.01023 0.05928 50 Ru -0.00412 0.12065 -0.30298 51 Ru 0.00038 -0.03237 -0.01529 52 Ru 0.03163 -0.04245 -0.03507 53 Ru -0.00874 0.01421 0.01472 54 Ru -0.01079 0.10049 -0.00833 55 Ru -0.00043 -0.00588 1.65310 56 Ru 0.00495 -0.00603 -2.38059 57 Ru 0.02133 -0.12405 0.37848 58 Ru -0.00626 0.00068 -0.26682 59 Ru 0.01649 -0.00106 0.12672 60 Ru 0.01238 0.06523 -0.03052 61 Ru -0.00015 0.00488 1.64153 62 Ru 0.00339 -0.08246 -2.42109 63 Ru 0.01055 0.04852 0.35089 64 Ru -0.00328 -0.15215 -0.35298 65 Ru 0.00375 0.00468 0.05381 66 Ru -0.01294 0.07623 -0.05167 67 Ru 0.03926 0.02315 0.04495 68 O -0.02149 0.03371 -0.02758 69 O 0.01688 0.09965 -0.08102 70 Ti 0.12574 0.01824 0.08242 71 Ti 0.07197 0.02700 0.12165 72 Ti 0.05678 0.04016 -0.03454 73 O -0.01885 -0.00515 0.02032 74 O 0.00382 -0.06256 0.07739 75 O -0.14489 -0.02335 0.01152 76 H -0.00564 -0.03386 -0.17273 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O O O Ti Ti OOTi O O ORu O ORu ORu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru 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 3.207991 -0.010748 20.136903 ( 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 0.047807 -0.030436 23.381769 ( 0.0000, 0.0000, 0.0000) 9 O 3.190175 -0.026745 22.805652 ( 0.0000, 0.0000, 0.0000) 10 O 1.245276 1.534188 21.412299 ( 0.0000, 0.0000, 0.0000) 11 O 5.165716 1.531763 21.433217 ( 0.0000, 0.0000, 0.0000) 12 O 0.011641 -0.087158 25.728127 ( 0.0000, 0.0000, 0.0000) 13 O 4.460062 1.470996 24.753157 ( 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 3.208877 3.095420 20.177174 ( 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 0.037693 3.009604 23.435387 ( 0.0000, 0.0000, 0.0000) 23 O 3.196661 3.068219 22.564080 ( 0.0000, 0.0000, 0.0000) 24 O 1.233558 4.643276 21.444376 ( 0.0000, 0.0000, 0.0000) 25 O 5.178817 4.645465 21.454988 ( 0.0000, 0.0000, 0.0000) 26 O 0.003802 2.901789 26.082000 ( 0.0000, 0.0000, 0.0000) 27 O 4.524813 4.601468 24.820974 ( 0.0000, 0.0000, 0.0000) 28 O 1.915015 4.629596 24.929997 ( 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 3.206489 6.190100 20.172283 ( 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 0.030812 6.351985 23.332935 ( 0.0000, 0.0000, 0.0000) 38 O 3.197314 6.217909 22.556455 ( 0.0000, 0.0000, 0.0000) 39 O 1.258652 7.779666 21.379256 ( 0.0000, 0.0000, 0.0000) 40 O 5.155185 7.783056 21.408126 ( 0.0000, 0.0000, 0.0000) 41 O -0.033209 6.238290 26.014254 ( 0.0000, 0.0000, 0.0000) 42 O 4.448196 7.732606 24.692899 ( 0.0000, 0.0000, 0.0000) 43 O 1.982621 7.715439 24.787634 ( 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 0.010817 -0.014414 21.403762 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203080 1.479448 21.486831 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222872 -0.069949 25.017289 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018682 1.463537 24.701222 ( 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 0.008500 3.089624 21.446373 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204921 4.640856 21.459706 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.009634 6.217737 21.449351 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.206364 7.800233 21.471922 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.019956 7.715374 24.654446 ( 0.0000, 0.0000, 0.0000) 68 O 3.273503 -0.088878 26.692804 ( 0.0000, 0.0000, 0.0000) 69 O 1.971982 1.466441 24.808911 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.240773 6.107604 25.217810 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.202759 3.094207 25.246203 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.008479 4.340170 25.066063 ( 0.0000, 0.0000, 0.0000) 73 O 3.271012 2.969259 26.879660 ( 0.0000, 0.0000, 0.0000) 74 O 3.460992 6.317270 26.847098 ( 0.0000, 0.0000, 0.0000) 75 O -0.106312 6.470773 27.423684 ( 0.0000, 0.0000, 0.0000) 76 H -1.095571 6.469655 27.575277 ( 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 11:17:17 -2.40 +inf -551.477396 4 1 iter: 2 11:18:19 -2.65 -2.77 -554.826549 3 1 iter: 3 11:19:21 -2.96 -1.82 -551.436733 3 1 iter: 4 11:20:22 -3.44 -2.92 -551.418525 3 1 iter: 5 11:21:24 -4.05 -3.24 -551.416259 3 1 iter: 6 11:22:25 -4.36 -3.52 -551.416606 3 1 iter: 7 11:23:26 -4.56 -3.64 -551.416103 3 1 iter: 8 11:24:28 -4.51 -3.29 -551.418163 2 1 iter: 9 11:25:29 -4.79 -3.50 -551.415661 3 1 iter: 10 11:26:31 -5.00 -3.82 -551.417803 3 1 iter: 11 11:27:32 -5.30 -3.63 -551.415474 3 1 iter: 12 11:28:33 -5.55 -4.07 -551.417449 3 1 iter: 13 11:29:35 -5.84 -3.68 -551.415793 2 1 iter: 14 11:30:36 -6.24 -4.10 -551.415969 2 1 iter: 15 11:31:37 -6.23 -4.15 -551.415928 2 1 iter: 16 11:32:39 -6.36 -4.19 -551.415768 2 1 iter: 17 11:33:40 -6.07 -4.38 -551.415167 2 1 iter: 18 11:34:41 -6.53 -4.13 -551.415908 2 1 iter: 19 11:35:43 -6.72 -4.26 -551.415697 2 1 iter: 20 11:36:44 -6.63 -4.57 -551.415416 2 1 iter: 21 11:37:45 -6.77 -4.48 -551.415612 2 1 iter: 22 11:38:47 -6.90 -4.82 -551.415500 2 1 iter: 23 11:39:48 -7.32 -4.64 -551.415532 2 1 iter: 24 11:40:50 -7.32 -4.82 -551.415688 2 1 iter: 25 11:41:51 -7.58 -4.90 -551.415642 2 1 Converged after 25 iterations. Dipole moment: (-63.638127, -22.712328, -0.606830) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.248524 Potential: -609.601130 External: +0.000000 XC: -409.535576 Entropy (-ST): -1.541728 Local: +26.243403 -------------------------- Free energy: -552.186506 Extrapolated: -551.415642 Dipole-layer corrected work functions: 5.684427, 7.525496 eV Fermi level: -6.60496 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.70995 0.49384 0 341 -6.70133 0.48257 0 342 -6.57139 0.27789 0 343 -6.56005 0.25972 1 340 -6.71359 0.49845 1 341 -6.67771 0.44950 1 342 -6.61574 0.35127 1 343 -6.57624 0.28579 No gap Forces in eV/Ang: 0 O 0.00134 0.00646 -0.29952 1 O -0.00575 -0.00048 0.48978 2 O -0.45849 -0.00623 -0.66036 3 O 0.45753 -0.00628 -0.66183 4 O -0.00415 0.02064 -0.02024 5 O -0.01327 0.05145 0.17491 6 O 0.00203 0.02206 -0.08528 7 O 0.00524 0.02210 -0.06414 8 O -0.07953 -0.01638 0.05622 9 O 0.00083 -0.02974 -0.04279 10 O -0.01892 -0.03077 0.02249 11 O 0.04877 -0.02551 0.01185 12 O -0.04832 0.04178 0.00823 13 O 0.00255 0.05718 -0.01163 14 O 0.00085 -0.01297 -0.36256 15 O -0.00598 0.00364 0.54801 16 O -0.44776 -0.00056 -0.64872 17 O 0.44702 -0.00083 -0.64985 18 O -0.03909 0.00363 0.00148 19 O -0.00853 -0.08573 0.57982 20 O -0.04265 -0.01899 -0.05277 21 O 0.05074 -0.01937 -0.03094 22 O -0.06877 0.00319 0.01709 23 O -0.00208 0.06575 -0.05092 24 O 0.00592 0.03025 -0.05285 25 O -0.04155 -0.00074 0.00711 26 O -0.00312 0.01299 -0.05663 27 O -0.06487 0.01756 0.00936 28 O -0.11995 -0.01295 0.04465 29 O 0.00052 0.00982 -0.34130 30 O -0.00388 0.01146 0.54141 31 O -0.45741 0.00615 -0.66088 32 O 0.45690 0.00636 -0.66193 33 O -0.01622 0.01911 0.02658 34 O -0.00798 0.04731 0.46540 35 O 0.00105 -0.04533 -0.07521 36 O 0.00579 -0.04405 -0.06026 37 O -0.03229 0.01170 -0.04247 38 O 0.01615 -0.07260 0.05640 39 O -0.01452 -0.01515 0.03137 40 O 0.02366 -0.02153 -0.03430 41 O 0.05618 -0.03150 0.10386 42 O 0.06008 -0.00427 0.03063 43 O -0.02493 -0.01622 -0.01916 44 O -0.00086 0.00426 1.48038 45 O -0.00100 -0.01172 1.40899 46 O -0.00147 0.01723 1.41225 47 Ru -0.00064 -0.00403 1.63347 48 Ru 0.00433 0.08384 -2.42036 49 Ru 0.01693 -0.01136 0.05538 50 Ru -0.00485 0.11886 -0.30661 51 Ru -0.00591 -0.03348 -0.01997 52 Ru 0.03739 -0.04109 -0.02760 53 Ru -0.02308 -0.00099 0.03126 54 Ru -0.01861 0.10113 0.00265 55 Ru -0.00036 -0.00581 1.65358 56 Ru 0.00520 -0.00585 -2.38142 57 Ru 0.02176 -0.12428 0.37757 58 Ru -0.00665 0.00147 -0.27130 59 Ru 0.01261 -0.00142 0.14003 60 Ru 0.01515 0.06980 -0.04175 61 Ru -0.00015 0.00509 1.64192 62 Ru 0.00385 -0.08247 -2.42244 63 Ru 0.01128 0.04768 0.34959 64 Ru -0.00384 -0.14963 -0.35716 65 Ru 0.00587 0.00318 0.05774 66 Ru -0.01220 0.08364 -0.04507 67 Ru 0.05391 0.02399 0.03776 68 O -0.02372 0.03927 -0.03634 69 O 0.01983 0.09691 -0.08284 70 Ti 0.13881 0.03516 0.02532 71 Ti 0.09523 0.01687 0.12227 72 Ti 0.05819 0.04927 -0.04112 73 O -0.01673 0.01000 0.03132 74 O 0.01854 -0.04512 0.10446 75 O -0.22064 -0.01693 -0.01336 76 H 0.05006 -0.04750 -0.18078 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru OO O O Ti Ti OOTi O O ORu O ORu OOu O O Ru O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.208864 -0.011475 20.136511 ( 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 0.049169 -0.031907 23.380344 ( 0.0000, 0.0000, 0.0000) 9 O 3.191450 -0.026749 22.804954 ( 0.0000, 0.0000, 0.0000) 10 O 1.246265 1.533353 21.410755 ( 0.0000, 0.0000, 0.0000) 11 O 5.166399 1.530780 21.432048 ( 0.0000, 0.0000, 0.0000) 12 O 0.012662 -0.089640 25.727447 ( 0.0000, 0.0000, 0.0000) 13 O 4.461305 1.469540 24.749876 ( 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 3.209092 3.094856 20.177357 ( 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 0.038364 3.007436 23.434796 ( 0.0000, 0.0000, 0.0000) 23 O 3.196932 3.067810 22.564499 ( 0.0000, 0.0000, 0.0000) 24 O 1.234126 4.642517 21.443913 ( 0.0000, 0.0000, 0.0000) 25 O 5.179033 4.644140 21.452949 ( 0.0000, 0.0000, 0.0000) 26 O 0.004903 2.899798 26.081515 ( 0.0000, 0.0000, 0.0000) 27 O 4.526072 4.600778 24.815990 ( 0.0000, 0.0000, 0.0000) 28 O 1.915882 4.626527 24.921451 ( 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 3.206870 6.189436 20.172295 ( 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 0.030587 6.351321 23.331006 ( 0.0000, 0.0000, 0.0000) 38 O 3.197525 6.217725 22.556531 ( 0.0000, 0.0000, 0.0000) 39 O 1.259312 7.778805 21.377431 ( 0.0000, 0.0000, 0.0000) 40 O 5.156357 7.782789 21.406644 ( 0.0000, 0.0000, 0.0000) 41 O -0.024082 6.236620 26.014853 ( 0.0000, 0.0000, 0.0000) 42 O 4.448003 7.729811 24.689320 ( 0.0000, 0.0000, 0.0000) 43 O 1.982472 7.716251 24.785664 ( 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 0.012031 -0.015004 21.403300 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203909 1.479045 21.486103 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224045 -0.070957 25.015102 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.019986 1.461386 24.699763 ( 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 0.009204 3.088779 21.445177 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205300 4.640049 21.459794 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.010168 6.216930 21.447983 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.207293 7.799381 21.470754 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.018382 7.712989 24.653770 ( 0.0000, 0.0000, 0.0000) 68 O 3.275366 -0.090217 26.690992 ( 0.0000, 0.0000, 0.0000) 69 O 1.972589 1.464714 24.807425 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.236916 6.105021 25.208762 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.202390 3.092552 25.240400 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007839 4.338134 25.066155 ( 0.0000, 0.0000, 0.0000) 73 O 3.272089 2.969715 26.873820 ( 0.0000, 0.0000, 0.0000) 74 O 3.463343 6.315269 26.837572 ( 0.0000, 0.0000, 0.0000) 75 O -0.133388 6.471149 27.423460 ( 0.0000, 0.0000, 0.0000) 76 H -1.128144 6.471270 27.552116 ( 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 11:44:02 -2.40 +inf -551.551523 4 1 iter: 2 11:45:04 -2.36 -2.57 -561.579282 3 1 iter: 3 11:46:05 -2.63 -1.60 -551.444786 4 1 iter: 4 11:47:07 -3.18 -2.87 -551.421559 3 1 iter: 5 11:48:08 -3.81 -3.30 -551.421026 3 1 iter: 6 11:49:10 -4.19 -3.43 -551.420497 3 1 iter: 7 11:50:11 -4.54 -3.57 -551.419293 3 1 iter: 8 11:51:12 -4.47 -3.38 -551.429563 2 1 iter: 9 11:52:13 -4.71 -3.17 -551.419612 3 1 iter: 10 11:53:14 -4.82 -3.74 -551.419866 3 1 iter: 11 11:54:16 -5.23 -3.78 -551.419610 3 1 iter: 12 11:55:17 -5.43 -3.79 -551.421581 3 1 iter: 13 11:56:18 -5.64 -3.62 -551.418803 3 1 iter: 14 11:57:20 -5.93 -4.09 -551.419881 2 1 iter: 15 11:58:21 -6.03 -3.93 -551.419438 2 1 iter: 16 11:59:22 -6.20 -4.26 -551.419395 2 1 iter: 17 12:00:24 -6.25 -4.27 -551.419217 2 1 iter: 18 12:01:25 -6.46 -4.43 -551.419327 2 1 iter: 19 12:02:26 -6.29 -4.43 -551.418652 2 1 iter: 20 12:03:27 -6.66 -4.01 -551.419094 2 1 iter: 21 12:04:28 -6.84 -4.61 -551.419063 2 1 iter: 22 12:05:30 -6.86 -4.68 -551.418984 1 1 iter: 23 12:06:31 -6.92 -4.54 -551.418979 2 1 iter: 24 12:07:32 -7.17 -4.55 -551.419114 2 1 iter: 25 12:08:33 -7.64 -4.92 -551.419064 2 1 Converged after 25 iterations. Dipole moment: (-63.088006, -22.120801, -0.612641) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.411307 Potential: -609.739998 External: +0.000000 XC: -409.559567 Entropy (-ST): -1.542223 Local: +26.240304 -------------------------- Free energy: -552.190176 Extrapolated: -551.419064 Dipole-layer corrected work functions: 5.684910, 7.543609 eV Fermi level: -6.61426 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.71933 0.49394 0 341 -6.71036 0.48222 0 342 -6.58069 0.27790 0 343 -6.56979 0.26042 1 340 -6.72291 0.49848 1 341 -6.68702 0.44952 1 342 -6.62488 0.35102 1 343 -6.58556 0.28582 No gap Forces in eV/Ang: 0 O 0.00136 0.00620 -0.29931 1 O -0.00617 -0.00038 0.48911 2 O -0.45862 -0.00608 -0.66051 3 O 0.45758 -0.00614 -0.66204 4 O -0.00508 0.02173 -0.02122 5 O -0.01143 0.05065 0.16718 6 O 0.00196 0.02198 -0.08561 7 O 0.00555 0.02141 -0.06338 8 O -0.08484 -0.01409 0.06489 9 O -0.00311 -0.03826 -0.05453 10 O -0.01880 -0.02673 0.02670 11 O 0.04870 -0.02107 0.01530 12 O -0.06671 0.04524 -0.00228 13 O 0.00510 0.05452 -0.00044 14 O 0.00080 -0.01301 -0.36322 15 O -0.00606 0.00402 0.54811 16 O -0.44791 -0.00063 -0.64888 17 O 0.44705 -0.00093 -0.65015 18 O -0.04095 0.00216 -0.00265 19 O -0.00640 -0.08852 0.57146 20 O -0.04270 -0.01973 -0.05326 21 O 0.05087 -0.01992 -0.03018 22 O -0.06965 -0.00147 0.00533 23 O -0.00015 0.06133 -0.05676 24 O 0.00322 0.03254 -0.05165 25 O -0.04359 0.00072 0.00547 26 O -0.00672 0.01453 -0.05927 27 O -0.05865 0.01892 0.01147 28 O -0.13233 -0.00943 0.05398 29 O 0.00040 0.00915 -0.34164 30 O -0.00409 0.01115 0.54116 31 O -0.45756 0.00605 -0.66110 32 O 0.45688 0.00633 -0.66220 33 O -0.01611 0.02108 0.02478 34 O -0.00703 0.04411 0.45603 35 O 0.00127 -0.04607 -0.07595 36 O 0.00600 -0.04432 -0.05970 37 O -0.03001 0.01359 -0.03792 38 O 0.01726 -0.07757 0.06029 39 O -0.01347 -0.01637 0.03410 40 O 0.01630 -0.02748 -0.03031 41 O 0.05722 0.00199 0.15678 42 O 0.06325 0.01712 0.05093 43 O -0.01812 -0.02862 -0.02298 44 O -0.00092 0.00461 1.47863 45 O -0.00106 -0.01148 1.40690 46 O -0.00157 0.01692 1.41038 47 Ru -0.00059 -0.00390 1.63309 48 Ru 0.00459 0.08402 -2.42294 49 Ru 0.01834 -0.01221 0.05145 50 Ru -0.00569 0.11759 -0.30965 51 Ru -0.01188 -0.03421 -0.02478 52 Ru 0.04253 -0.03884 -0.02233 53 Ru -0.03619 -0.01456 0.04540 54 Ru -0.02659 0.10478 0.01021 55 Ru -0.00030 -0.00576 1.65356 56 Ru 0.00546 -0.00612 -2.38369 57 Ru 0.02224 -0.12475 0.37677 58 Ru -0.00714 0.00172 -0.27517 59 Ru 0.00888 -0.00139 0.15027 60 Ru 0.01738 0.07319 -0.05319 61 Ru -0.00016 0.00484 1.64172 62 Ru 0.00431 -0.08240 -2.42461 63 Ru 0.01208 0.04668 0.34857 64 Ru -0.00450 -0.14705 -0.36047 65 Ru 0.00765 0.00168 0.05886 66 Ru -0.01174 0.08946 -0.04073 67 Ru 0.06651 0.02336 0.03373 68 O -0.02222 0.03946 -0.04725 69 O 0.02291 0.09094 -0.08359 70 Ti 0.13504 0.04272 -0.03066 71 Ti 0.11550 0.00975 0.11590 72 Ti 0.05793 0.05619 -0.04636 73 O -0.01238 0.02181 0.03461 74 O 0.01033 -0.04809 0.14990 75 O -0.22845 -0.06619 -0.08064 76 H 0.08782 -0.04995 -0.19732 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru OO O O Ti Ti OOTi O O ORu OORu OOu O O Ru O O ORu O Ru O O Ou Ru O O RuO O Ru Ru OO O O O Ru Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.209834 -0.012037 20.136030 ( 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 0.050313 -0.033377 23.379017 ( 0.0000, 0.0000, 0.0000) 9 O 3.193181 -0.026342 22.804306 ( 0.0000, 0.0000, 0.0000) 10 O 1.247383 1.532403 21.409073 ( 0.0000, 0.0000, 0.0000) 11 O 5.167456 1.529683 21.430752 ( 0.0000, 0.0000, 0.0000) 12 O 0.013679 -0.091928 25.726939 ( 0.0000, 0.0000, 0.0000) 13 O 4.462750 1.469187 24.746462 ( 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 3.209175 3.094338 20.177502 ( 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 0.038842 3.005979 23.434359 ( 0.0000, 0.0000, 0.0000) 23 O 3.197275 3.067863 22.564634 ( 0.0000, 0.0000, 0.0000) 24 O 1.234755 4.641972 21.443036 ( 0.0000, 0.0000, 0.0000) 25 O 5.179184 4.642701 21.450008 ( 0.0000, 0.0000, 0.0000) 26 O 0.006664 2.897409 26.080905 ( 0.0000, 0.0000, 0.0000) 27 O 4.527325 4.600067 24.812711 ( 0.0000, 0.0000, 0.0000) 28 O 1.916801 4.623938 24.913310 ( 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 3.207228 6.189222 20.172346 ( 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 0.029820 6.351052 23.328789 ( 0.0000, 0.0000, 0.0000) 38 O 3.197889 6.217621 22.556770 ( 0.0000, 0.0000, 0.0000) 39 O 1.260114 7.777985 21.375415 ( 0.0000, 0.0000, 0.0000) 40 O 5.157697 7.782654 21.404441 ( 0.0000, 0.0000, 0.0000) 41 O -0.015073 6.235660 26.016415 ( 0.0000, 0.0000, 0.0000) 42 O 4.447752 7.727272 24.686738 ( 0.0000, 0.0000, 0.0000) 43 O 1.982156 7.717682 24.784618 ( 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 0.013484 -0.015683 21.402829 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205034 1.478830 21.485143 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.225247 -0.071076 25.012820 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.021337 1.459610 24.697961 ( 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 0.010092 3.087997 21.443914 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205720 4.639621 21.459731 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.010704 6.216227 21.446405 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.208376 7.798885 21.469330 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.016670 7.710570 24.653520 ( 0.0000, 0.0000, 0.0000) 68 O 3.276557 -0.089719 26.688897 ( 0.0000, 0.0000, 0.0000) 69 O 1.973280 1.463869 24.804831 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.232971 6.102747 25.200784 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.201803 3.091084 25.236067 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007397 4.336014 25.066385 ( 0.0000, 0.0000, 0.0000) 73 O 3.272509 2.969347 26.868992 ( 0.0000, 0.0000, 0.0000) 74 O 3.465495 6.313012 26.829740 ( 0.0000, 0.0000, 0.0000) 75 O -0.159902 6.470100 27.421964 ( 0.0000, 0.0000, 0.0000) 76 H -1.159474 6.472307 27.527269 ( 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 12:10:46 -2.42 +inf -551.999202 4 1 iter: 2 12:11:47 -1.77 -2.23 -594.834067 37 1 iter: 3 12:12:49 -2.07 -1.39 -551.774284 35 1 iter: 4 12:13:50 -2.61 -2.36 -551.450615 3 1 iter: 5 12:14:52 -3.26 -2.82 -551.432881 3 1 iter: 6 12:15:53 -3.60 -3.09 -551.426874 3 1 iter: 7 12:16:54 -4.09 -3.44 -551.425193 3 1 iter: 8 12:17:55 -4.41 -3.51 -551.423153 3 1 iter: 9 12:18:57 -4.58 -3.57 -551.422670 2 1 iter: 10 12:19:58 -4.72 -3.59 -551.428640 2 1 iter: 11 12:20:59 -5.22 -3.34 -551.423222 2 1 iter: 12 12:22:01 -5.29 -3.79 -551.422703 3 1 iter: 13 12:23:02 -5.24 -3.65 -551.425088 3 1 iter: 14 12:24:03 -5.79 -3.73 -551.424491 2 1 iter: 15 12:25:04 -6.05 -3.82 -551.423793 2 1 iter: 16 12:26:06 -6.14 -4.14 -551.423769 2 1 iter: 17 12:27:07 -6.04 -4.17 -551.423344 2 1 iter: 18 12:28:08 -6.19 -4.40 -551.423108 2 1 iter: 19 12:29:10 -6.69 -4.13 -551.423723 2 1 iter: 20 12:30:11 -6.69 -4.36 -551.423423 2 1 iter: 21 12:31:12 -6.77 -4.71 -551.423349 2 1 iter: 22 12:32:13 -7.03 -4.48 -551.423465 2 1 iter: 23 12:33:15 -7.38 -4.84 -551.423534 2 1 iter: 24 12:34:16 -7.71 -4.96 -551.423431 2 1 Converged after 24 iterations. Dipole moment: (-62.784960, -21.798433, -0.618890) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.664958 Potential: -609.934549 External: +0.000000 XC: -409.604554 Entropy (-ST): -1.542327 Local: +26.221878 -------------------------- Free energy: -552.194595 Extrapolated: -551.423431 Dipole-layer corrected work functions: 5.684785, 7.562443 eV Fermi level: -6.62361 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.72867 0.49392 0 341 -6.71989 0.48245 0 342 -6.58995 0.27776 0 343 -6.57974 0.26136 1 340 -6.73256 0.49886 1 341 -6.69652 0.44974 1 342 -6.63433 0.35117 1 343 -6.59527 0.28640 No gap Forces in eV/Ang: 0 O 0.00140 0.00580 -0.29869 1 O -0.00660 -0.00068 0.48775 2 O -0.45871 -0.00607 -0.66049 3 O 0.45758 -0.00614 -0.66206 4 O -0.00635 0.02348 -0.02269 5 O -0.00835 0.05011 0.15793 6 O 0.00199 0.02219 -0.08592 7 O 0.00565 0.02074 -0.06250 8 O -0.08928 -0.00976 0.06841 9 O -0.00740 -0.05025 -0.06835 10 O -0.01748 -0.02047 0.03129 11 O 0.04828 -0.01354 0.02091 12 O -0.08413 0.05047 -0.01461 13 O 0.00954 0.04149 0.01062 14 O 0.00078 -0.01328 -0.36293 15 O -0.00604 0.00447 0.54770 16 O -0.44802 -0.00053 -0.64885 17 O 0.44703 -0.00086 -0.65024 18 O -0.04122 0.00113 -0.00748 19 O -0.00309 -0.09239 0.56170 20 O -0.04289 -0.02018 -0.05324 21 O 0.05099 -0.02016 -0.02873 22 O -0.06811 -0.00295 -0.01023 23 O 0.00328 0.05205 -0.06556 24 O -0.00063 0.03394 -0.04935 25 O -0.04186 0.00416 -0.00003 26 O -0.00971 0.01732 -0.05733 27 O -0.05338 0.02437 0.01458 28 O -0.15129 -0.00460 0.07105 29 O 0.00034 0.00859 -0.34113 30 O -0.00427 0.01087 0.54043 31 O -0.45770 0.00592 -0.66112 32 O 0.45683 0.00626 -0.66227 33 O -0.01592 0.02027 0.02159 34 O -0.00525 0.04057 0.44438 35 O 0.00173 -0.04684 -0.07701 36 O 0.00597 -0.04440 -0.05910 37 O -0.02667 0.01692 -0.02690 38 O 0.01866 -0.07859 0.05884 39 O -0.01047 -0.01508 0.03803 40 O 0.00234 -0.03205 -0.01938 41 O 0.02827 0.00618 0.16249 42 O 0.06369 0.03196 0.06707 43 O -0.00538 -0.04752 -0.03302 44 O -0.00097 0.00449 1.47916 45 O -0.00113 -0.01120 1.40728 46 O -0.00167 0.01691 1.41078 47 Ru -0.00052 -0.00415 1.63303 48 Ru 0.00489 0.08406 -2.42167 49 Ru 0.01953 -0.01274 0.04588 50 Ru -0.00652 0.11622 -0.31165 51 Ru -0.01953 -0.03388 -0.02850 52 Ru 0.04580 -0.03466 -0.00996 53 Ru -0.05143 -0.03220 0.05386 54 Ru -0.03601 0.09697 0.02344 55 Ru -0.00022 -0.00567 1.65374 56 Ru 0.00573 -0.00608 -2.38221 57 Ru 0.02226 -0.12535 0.37642 58 Ru -0.00766 0.00203 -0.27846 59 Ru 0.00366 -0.00164 0.15915 60 Ru 0.01926 0.07414 -0.06255 61 Ru -0.00014 0.00493 1.64172 62 Ru 0.00480 -0.08238 -2.42348 63 Ru 0.01277 0.04702 0.34754 64 Ru -0.00539 -0.14436 -0.36376 65 Ru 0.00888 0.00009 0.06054 66 Ru -0.01104 0.09100 -0.02677 67 Ru 0.08161 0.03122 0.02351 68 O -0.01582 0.03729 -0.05425 69 O 0.02362 0.07931 -0.07358 70 Ti 0.12389 0.04858 -0.05683 71 Ti 0.13535 0.00806 0.09215 72 Ti 0.05526 0.06127 -0.05209 73 O -0.01112 0.03021 0.04456 74 O -0.02610 -0.06159 0.19631 75 O -0.22677 -0.05281 -0.11225 76 H 0.10373 -0.04217 -0.21066 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru OO O O Ti Ti OOTi O O ORu O Ru OOu O O Ru O O ORu O Ru O O Ou Ru O O RuO O Ru Ru OO O O O Ru Ru OO OOu O Ru Ru 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 3.210832 -0.012398 20.135427 ( 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 0.051109 -0.034791 23.377725 ( 0.0000, 0.0000, 0.0000) 9 O 3.195169 -0.025827 22.803575 ( 0.0000, 0.0000, 0.0000) 10 O 1.248534 1.531292 21.407386 ( 0.0000, 0.0000, 0.0000) 11 O 5.168892 1.528472 21.429521 ( 0.0000, 0.0000, 0.0000) 12 O 0.014425 -0.093840 25.726603 ( 0.0000, 0.0000, 0.0000) 13 O 4.464310 1.469473 24.743104 ( 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 3.209083 3.093864 20.177601 ( 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 0.038998 3.004997 23.434035 ( 0.0000, 0.0000, 0.0000) 23 O 3.197693 3.068336 22.564352 ( 0.0000, 0.0000, 0.0000) 24 O 1.235438 4.641651 21.441760 ( 0.0000, 0.0000, 0.0000) 25 O 5.179268 4.641267 21.446498 ( 0.0000, 0.0000, 0.0000) 26 O 0.008730 2.894825 26.080058 ( 0.0000, 0.0000, 0.0000) 27 O 4.528406 4.599454 24.810596 ( 0.0000, 0.0000, 0.0000) 28 O 1.917382 4.621651 24.905719 ( 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 3.207509 6.189334 20.172460 ( 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 0.028700 6.351075 23.326473 ( 0.0000, 0.0000, 0.0000) 38 O 3.198397 6.217422 22.557209 ( 0.0000, 0.0000, 0.0000) 39 O 1.260978 7.777217 21.373375 ( 0.0000, 0.0000, 0.0000) 40 O 5.159047 7.782575 21.401867 ( 0.0000, 0.0000, 0.0000) 41 O -0.006636 6.235020 26.018477 ( 0.0000, 0.0000, 0.0000) 42 O 4.447575 7.724909 24.685023 ( 0.0000, 0.0000, 0.0000) 43 O 1.981830 7.719313 24.783973 ( 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 0.015044 -0.016485 21.402349 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206386 1.478720 21.484026 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.226399 -0.070665 25.010438 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.022634 1.458149 24.695971 ( 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 0.011110 3.087276 21.443036 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206181 4.639553 21.459496 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.011208 6.215592 21.444843 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.209493 7.798633 21.467767 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.015035 7.708354 24.653568 ( 0.0000, 0.0000, 0.0000) 68 O 3.277403 -0.088193 26.686636 ( 0.0000, 0.0000, 0.0000) 69 O 1.974038 1.463683 24.801568 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.229124 6.100739 25.193950 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.201428 3.089826 25.232620 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007301 4.334079 25.066694 ( 0.0000, 0.0000, 0.0000) 73 O 3.272399 2.968557 26.865041 ( 0.0000, 0.0000, 0.0000) 74 O 3.467001 6.310293 26.823608 ( 0.0000, 0.0000, 0.0000) 75 O -0.185816 6.468702 27.419553 ( 0.0000, 0.0000, 0.0000) 76 H -1.189714 6.473018 27.501096 ( 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 12:36:29 -2.45 +inf -551.892925 4 1 iter: 2 12:37:31 -1.86 -2.27 -587.641384 31 1 iter: 3 12:38:32 -2.16 -1.42 -551.798156 4 1 iter: 4 12:39:34 -2.66 -2.34 -551.454341 3 1 iter: 5 12:40:35 -3.29 -2.83 -551.435881 3 1 iter: 6 12:41:36 -3.65 -3.15 -551.431746 3 1 iter: 7 12:42:38 -4.18 -3.50 -551.430132 2 1 iter: 8 12:43:39 -4.45 -3.52 -551.428232 3 1 iter: 9 12:44:41 -4.64 -3.63 -551.427668 2 1 iter: 10 12:45:42 -4.76 -3.54 -551.433274 2 1 iter: 11 12:46:44 -5.20 -3.36 -551.428614 2 1 iter: 12 12:47:45 -5.37 -3.95 -551.427994 3 1 iter: 13 12:48:46 -5.40 -3.88 -551.429949 3 1 iter: 14 12:49:48 -5.92 -3.76 -551.429210 2 1 iter: 15 12:50:49 -6.18 -3.93 -551.428665 2 1 iter: 16 12:51:51 -6.27 -4.29 -551.428686 2 1 iter: 17 12:52:52 -6.10 -4.30 -551.428448 2 1 iter: 18 12:53:54 -6.30 -4.49 -551.428248 2 1 iter: 19 12:54:55 -6.73 -4.21 -551.428878 2 1 iter: 20 12:55:56 -6.64 -4.27 -551.428476 2 1 iter: 21 12:56:58 -6.88 -4.70 -551.428449 2 1 iter: 22 12:57:59 -7.08 -4.56 -551.428509 2 1 iter: 23 12:59:01 -7.37 -4.83 -551.428617 2 1 iter: 24 13:00:02 -7.65 -4.84 -551.428477 2 1 Converged after 24 iterations. Dipole moment: (-62.686540, -21.649844, -0.625100) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.850611 Potential: -610.079917 External: +0.000000 XC: -409.645295 Entropy (-ST): -1.542490 Local: +26.217368 -------------------------- Free energy: -552.199722 Extrapolated: -551.428477 Dipole-layer corrected work functions: 5.684845, 7.581345 eV Fermi level: -6.63310 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.73828 0.49408 0 341 -6.72941 0.48250 0 342 -6.59943 0.27775 0 343 -6.58968 0.26210 1 340 -6.74230 0.49918 1 341 -6.70619 0.45001 1 342 -6.64389 0.35130 1 343 -6.60502 0.28685 No gap Forces in eV/Ang: 0 O 0.00139 0.00544 -0.29886 1 O -0.00704 -0.00090 0.48625 2 O -0.45877 -0.00607 -0.66044 3 O 0.45756 -0.00613 -0.66205 4 O -0.00836 0.02535 -0.02165 5 O -0.00491 0.04938 0.14784 6 O 0.00214 0.02257 -0.08651 7 O 0.00562 0.02015 -0.06216 8 O -0.09285 -0.00416 0.07205 9 O -0.01206 -0.06220 -0.08011 10 O -0.01506 -0.01146 0.03680 11 O 0.04457 -0.00308 0.02794 12 O -0.09631 0.05312 -0.02936 13 O 0.00619 0.02552 0.02553 14 O 0.00073 -0.01372 -0.36329 15 O -0.00592 0.00481 0.54686 16 O -0.44814 -0.00053 -0.64880 17 O 0.44702 -0.00089 -0.65030 18 O -0.03912 0.00055 -0.01333 19 O 0.00068 -0.09676 0.55241 20 O -0.04324 -0.02043 -0.05305 21 O 0.05120 -0.02022 -0.02742 22 O -0.06445 -0.00064 -0.02563 23 O 0.00710 0.03853 -0.07170 24 O -0.00535 0.03424 -0.04359 25 O -0.03857 0.01266 0.00520 26 O -0.01128 0.02232 -0.05221 27 O -0.04883 0.02878 0.01696 28 O -0.16550 -0.00074 0.07861 29 O 0.00031 0.00794 -0.34133 30 O -0.00440 0.01045 0.53948 31 O -0.45778 0.00590 -0.66116 32 O 0.45672 0.00628 -0.66235 33 O -0.01542 0.01755 0.01616 34 O -0.00319 0.03733 0.43207 35 O 0.00242 -0.04752 -0.07832 36 O 0.00576 -0.04430 -0.05875 37 O -0.02134 0.02079 -0.01105 38 O 0.01922 -0.07539 0.05450 39 O -0.00694 -0.01255 0.04330 40 O -0.01895 -0.03394 -0.00460 41 O 0.02316 -0.00823 0.16380 42 O 0.05945 0.04187 0.07690 43 O 0.00837 -0.06888 -0.04286 44 O -0.00099 0.00452 1.47929 45 O -0.00122 -0.01111 1.40711 46 O -0.00176 0.01678 1.41075 47 Ru -0.00044 -0.00416 1.63288 48 Ru 0.00517 0.08427 -2.42223 49 Ru 0.02079 -0.01273 0.03876 50 Ru -0.00737 0.11581 -0.31320 51 Ru -0.02779 -0.03180 -0.03218 52 Ru 0.04766 -0.02777 0.00283 53 Ru -0.06485 -0.05098 0.05762 54 Ru -0.04461 0.08310 0.03645 55 Ru -0.00013 -0.00574 1.65378 56 Ru 0.00597 -0.00632 -2.38220 57 Ru 0.02184 -0.12628 0.37550 58 Ru -0.00826 0.00151 -0.28136 59 Ru -0.00232 -0.00184 0.15801 60 Ru 0.02037 0.07073 -0.07158 61 Ru -0.00010 0.00496 1.64157 62 Ru 0.00526 -0.08219 -2.42371 63 Ru 0.01335 0.04815 0.34582 64 Ru -0.00647 -0.14140 -0.36733 65 Ru 0.00988 -0.00073 0.05839 66 Ru -0.00906 0.08713 -0.01044 67 Ru 0.09397 0.03739 0.01048 68 O -0.00718 0.03440 -0.06180 69 O 0.02313 0.06875 -0.05131 70 Ti 0.11423 0.05472 -0.06446 71 Ti 0.15222 0.00751 0.06887 72 Ti 0.04663 0.06229 -0.05824 73 O -0.01211 0.02946 0.05177 74 O -0.05750 -0.07331 0.19955 75 O -0.22917 -0.02924 -0.11384 76 H 0.10513 -0.06216 -0.18477 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O O O Ti Ti 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 3.211734 -0.012598 20.134690 ( 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 0.051385 -0.036073 23.376588 ( 0.0000, 0.0000, 0.0000) 9 O 3.197129 -0.025578 22.802695 ( 0.0000, 0.0000, 0.0000) 10 O 1.249554 1.529987 21.405894 ( 0.0000, 0.0000, 0.0000) 11 O 5.170500 1.527172 21.428485 ( 0.0000, 0.0000, 0.0000) 12 O 0.014787 -0.095380 25.726467 ( 0.0000, 0.0000, 0.0000) 13 O 4.465698 1.469722 24.740055 ( 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 3.208821 3.093401 20.177637 ( 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 0.038862 3.004054 23.433768 ( 0.0000, 0.0000, 0.0000) 23 O 3.198111 3.068933 22.563632 ( 0.0000, 0.0000, 0.0000) 24 O 1.236133 4.641402 21.440261 ( 0.0000, 0.0000, 0.0000) 25 O 5.179248 4.640004 21.443316 ( 0.0000, 0.0000, 0.0000) 26 O 0.010534 2.892575 26.078891 ( 0.0000, 0.0000, 0.0000) 27 O 4.529078 4.598977 24.808076 ( 0.0000, 0.0000, 0.0000) 28 O 1.917243 4.619338 24.898292 ( 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 3.207678 6.189521 20.172601 ( 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 0.027586 6.351106 23.324354 ( 0.0000, 0.0000, 0.0000) 38 O 3.198939 6.216995 22.557755 ( 0.0000, 0.0000, 0.0000) 39 O 1.261737 7.776489 21.371633 ( 0.0000, 0.0000, 0.0000) 40 O 5.160176 7.782413 21.399371 ( 0.0000, 0.0000, 0.0000) 41 O 0.001930 6.234170 26.020939 ( 0.0000, 0.0000, 0.0000) 42 O 4.447645 7.722516 24.683638 ( 0.0000, 0.0000, 0.0000) 43 O 1.981652 7.720491 24.783018 ( 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 0.016456 -0.017433 21.401863 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207784 1.478542 21.482825 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.227465 -0.070421 25.007935 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.023733 1.456847 24.694133 ( 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 0.012106 3.086541 21.442821 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206651 4.639649 21.459014 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.011661 6.214918 21.443532 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210507 7.798452 21.466136 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.013721 7.706374 24.653771 ( 0.0000, 0.0000, 0.0000) 68 O 3.278458 -0.087239 26.684237 ( 0.0000, 0.0000, 0.0000) 69 O 1.974836 1.463685 24.798466 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.225608 6.098784 25.187424 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.201561 3.088725 25.229061 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007392 4.332523 25.066682 ( 0.0000, 0.0000, 0.0000) 73 O 3.272370 2.967925 26.861213 ( 0.0000, 0.0000, 0.0000) 74 O 3.467821 6.306915 26.817842 ( 0.0000, 0.0000, 0.0000) 75 O -0.211801 6.467646 27.417046 ( 0.0000, 0.0000, 0.0000) 76 H -1.219842 6.473290 27.474786 ( 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 13:02:14 -2.46 +inf -551.905789 4 1 iter: 2 13:03:16 -1.86 -2.27 -588.221362 36 1 iter: 3 13:04:17 -2.15 -1.42 -551.786787 4 1 iter: 4 13:05:18 -2.66 -2.35 -551.458187 3 1 iter: 5 13:06:20 -3.29 -2.85 -551.441474 3 1 iter: 6 13:07:21 -3.65 -3.15 -551.437286 3 1 iter: 7 13:08:22 -4.18 -3.50 -551.435658 2 1 iter: 8 13:09:23 -4.45 -3.52 -551.433760 3 1 iter: 9 13:10:24 -4.66 -3.64 -551.433186 2 1 iter: 10 13:11:26 -4.80 -3.57 -551.437471 2 1 iter: 11 13:12:27 -5.24 -3.44 -551.433756 2 1 iter: 12 13:13:28 -5.37 -3.97 -551.433832 2 1 iter: 13 13:14:29 -5.49 -4.07 -551.435481 3 1 iter: 14 13:15:31 -5.99 -3.75 -551.434605 3 1 iter: 15 13:16:32 -6.23 -3.97 -551.434117 2 1 iter: 16 13:17:33 -6.36 -4.34 -551.434238 2 1 iter: 17 13:18:34 -6.22 -4.25 -551.433905 2 1 iter: 18 13:19:35 -6.48 -4.46 -551.433779 2 1 iter: 19 13:20:37 -6.72 -4.25 -551.434496 2 1 iter: 20 13:21:38 -6.56 -4.17 -551.433938 2 1 iter: 21 13:22:39 -6.83 -4.63 -551.433943 2 1 iter: 22 13:23:41 -7.06 -4.58 -551.434012 2 1 iter: 23 13:24:42 -7.42 -4.89 -551.434084 2 1 Converged after 23 iterations. Dipole moment: (-62.771624, -21.466999, -0.631893) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.009665 Potential: -610.216168 External: +0.000000 XC: -409.676770 Entropy (-ST): -1.542433 Local: +26.220406 -------------------------- Free energy: -552.205301 Extrapolated: -551.434084 Dipole-layer corrected work functions: 5.684340, 7.601448 eV Fermi level: -6.64289 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.74790 0.49386 0 341 -6.73967 0.48311 0 342 -6.60917 0.27766 0 343 -6.60003 0.26297 1 340 -6.75258 0.49978 1 341 -6.71625 0.45039 1 342 -6.65403 0.35188 1 343 -6.61532 0.28767 No gap Forces in eV/Ang: 0 O 0.00136 0.00498 -0.29859 1 O -0.00742 -0.00129 0.48445 2 O -0.45825 -0.00625 -0.66005 3 O 0.45696 -0.00631 -0.66167 4 O -0.01115 0.02639 -0.01684 5 O -0.00146 0.04787 0.13857 6 O 0.00244 0.02310 -0.08631 7 O 0.00537 0.01968 -0.06130 8 O -0.09371 0.00097 0.07611 9 O -0.01688 -0.07022 -0.08841 10 O -0.01242 0.00034 0.04374 11 O 0.03656 0.00842 0.03491 12 O -0.10164 0.05140 -0.04513 13 O 0.00197 0.01292 0.04119 14 O 0.00065 -0.01447 -0.36268 15 O -0.00569 0.00511 0.54574 16 O -0.44767 -0.00042 -0.64837 17 O 0.44643 -0.00081 -0.64996 18 O -0.03474 0.00013 -0.01972 19 O 0.00429 -0.10128 0.54639 20 O -0.04358 -0.02056 -0.05186 21 O 0.05133 -0.02015 -0.02544 22 O -0.05915 0.00175 -0.04137 23 O 0.01059 0.02093 -0.07329 24 O -0.01068 0.03276 -0.03409 25 O -0.03246 0.02244 0.01961 26 O -0.01127 0.02355 -0.04604 27 O -0.04468 0.03309 0.01853 28 O -0.16461 -0.00461 0.07486 29 O 0.00026 0.00747 -0.34085 30 O -0.00445 0.01026 0.53828 31 O -0.45729 0.00595 -0.66085 32 O 0.45602 0.00635 -0.66209 33 O -0.01450 0.01415 0.00878 34 O -0.00122 0.03419 0.42086 35 O 0.00325 -0.04829 -0.07871 36 O 0.00532 -0.04420 -0.05761 37 O -0.01579 0.02608 0.00436 38 O 0.01899 -0.06683 0.04623 39 O -0.00155 -0.00999 0.04945 40 O -0.04121 -0.03490 0.00888 41 O 0.06895 -0.00943 0.17483 42 O 0.05266 0.05093 0.08385 43 O 0.01923 -0.08329 -0.04994 44 O -0.00101 0.00429 1.48114 45 O -0.00130 -0.01110 1.40880 46 O -0.00182 0.01698 1.41246 47 Ru -0.00036 -0.00433 1.63247 48 Ru 0.00545 0.08420 -2.41974 49 Ru 0.02174 -0.01240 0.03132 50 Ru -0.00805 0.11684 -0.31220 51 Ru -0.03484 -0.02879 -0.03281 52 Ru 0.04766 -0.02126 0.01694 53 Ru -0.07442 -0.06743 0.06414 54 Ru -0.05167 0.06927 0.05137 55 Ru -0.00004 -0.00599 1.65340 56 Ru 0.00615 -0.00644 -2.37893 57 Ru 0.02091 -0.12768 0.37570 58 Ru -0.00860 0.00026 -0.28149 59 Ru -0.00750 -0.00198 0.14845 60 Ru 0.02034 0.06562 -0.07443 61 Ru -0.00005 0.00532 1.64114 62 Ru 0.00569 -0.08182 -2.42116 63 Ru 0.01362 0.04957 0.34487 64 Ru -0.00746 -0.13869 -0.36927 65 Ru 0.00982 0.00131 0.05459 66 Ru -0.00730 0.08031 0.01082 67 Ru 0.10181 0.03398 -0.00026 68 O 0.00160 0.03074 -0.07101 69 O 0.02318 0.05728 -0.03545 70 Ti 0.10794 0.05796 -0.06277 71 Ti 0.16165 0.00594 0.05539 72 Ti 0.03386 0.06350 -0.05976 73 O -0.01394 0.02461 0.05201 74 O -0.07988 -0.08257 0.14357 75 O -0.29069 -0.02970 -0.12281 76 H 0.11537 -0.06895 -0.17335 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ti 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 3.212579 -0.012257 20.133556 ( 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 0.050315 -0.037059 23.375900 ( 0.0000, 0.0000, 0.0000) 9 O 3.199770 -0.025044 22.801866 ( 0.0000, 0.0000, 0.0000) 10 O 1.250437 1.528129 21.404609 ( 0.0000, 0.0000, 0.0000) 11 O 5.172887 1.525490 21.427461 ( 0.0000, 0.0000, 0.0000) 12 O 0.014871 -0.096037 25.727108 ( 0.0000, 0.0000, 0.0000) 13 O 4.466979 1.471770 24.737195 ( 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 3.208105 3.093091 20.177551 ( 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 0.038037 3.004366 23.433904 ( 0.0000, 0.0000, 0.0000) 23 O 3.198583 3.070361 22.561734 ( 0.0000, 0.0000, 0.0000) 24 O 1.236957 4.641488 21.437805 ( 0.0000, 0.0000, 0.0000) 25 O 5.178916 4.638884 21.439654 ( 0.0000, 0.0000, 0.0000) 26 O 0.012918 2.890575 26.077124 ( 0.0000, 0.0000, 0.0000) 27 O 4.528716 4.598718 24.807022 ( 0.0000, 0.0000, 0.0000) 28 O 1.915975 4.617700 24.891848 ( 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 3.207632 6.190473 20.172818 ( 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 0.025604 6.351770 23.322101 ( 0.0000, 0.0000, 0.0000) 38 O 3.199725 6.216477 22.558446 ( 0.0000, 0.0000, 0.0000) 39 O 1.262456 7.775946 21.370337 ( 0.0000, 0.0000, 0.0000) 40 O 5.161304 7.782350 21.395823 ( 0.0000, 0.0000, 0.0000) 41 O 0.011569 6.233561 26.025154 ( 0.0000, 0.0000, 0.0000) 42 O 4.448029 7.720176 24.683911 ( 0.0000, 0.0000, 0.0000) 43 O 1.981383 7.721838 24.783022 ( 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 0.017964 -0.018727 21.401471 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209560 1.478463 21.481176 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.228602 -0.069018 25.005011 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.024594 1.456305 24.692232 ( 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 0.013334 3.085856 21.443525 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207127 4.640551 21.458077 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.011972 6.214359 21.442428 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211554 7.798909 21.464067 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.012683 7.704663 24.655014 ( 0.0000, 0.0000, 0.0000) 68 O 3.278808 -0.084561 26.681306 ( 0.0000, 0.0000, 0.0000) 69 O 1.975795 1.465355 24.793850 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.222870 6.097236 25.183483 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.201789 3.088440 25.227578 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007988 4.331347 25.065920 ( 0.0000, 0.0000, 0.0000) 73 O 3.271644 2.966057 26.859276 ( 0.0000, 0.0000, 0.0000) 74 O 3.467187 6.301959 26.814063 ( 0.0000, 0.0000, 0.0000) 75 O -0.237900 6.465591 27.413056 ( 0.0000, 0.0000, 0.0000) 76 H -1.247829 6.472211 27.446228 ( 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 13:26:55 -2.47 +inf -551.497989 4 1 iter: 2 13:27:56 -2.68 -2.78 -554.749561 3 1 iter: 3 13:28:58 -2.96 -1.83 -551.456859 3 1 iter: 4 13:29:59 -3.44 -3.02 -551.446395 3 1 iter: 5 13:31:01 -4.05 -3.26 -551.443534 3 1 iter: 6 13:32:02 -4.33 -3.56 -551.443911 3 1 iter: 7 13:33:03 -4.57 -3.63 -551.443151 3 1 iter: 8 13:34:05 -4.57 -3.35 -551.446325 2 1 iter: 9 13:35:06 -4.77 -3.41 -551.442715 3 1 iter: 10 13:36:07 -4.90 -3.81 -551.444811 3 1 iter: 11 13:37:08 -5.18 -3.60 -551.442007 3 1 iter: 12 13:38:10 -5.49 -3.88 -551.444200 3 1 iter: 13 13:39:11 -5.68 -3.65 -551.442543 2 1 iter: 14 13:40:12 -6.11 -4.15 -551.442624 2 1 iter: 15 13:41:14 -6.15 -4.21 -551.442632 2 1 iter: 16 13:42:15 -6.18 -4.20 -551.442667 2 1 iter: 17 13:43:16 -6.08 -4.26 -551.441984 3 1 iter: 18 13:44:18 -6.35 -4.03 -551.442555 2 1 iter: 19 13:45:19 -6.53 -4.34 -551.442377 2 1 iter: 20 13:46:20 -6.69 -4.63 -551.442244 2 1 iter: 21 13:47:22 -6.74 -4.44 -551.442406 2 1 iter: 22 13:48:23 -6.64 -4.77 -551.442345 2 1 iter: 23 13:49:24 -7.05 -4.75 -551.442283 2 1 iter: 24 13:50:25 -7.41 -4.62 -551.442451 2 1 Converged after 24 iterations. Dipole moment: (-63.063422, -21.647135, -0.638302) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.325549 Potential: -610.471113 External: +0.000000 XC: -409.754100 Entropy (-ST): -1.542400 Local: +26.228413 -------------------------- Free energy: -552.213651 Extrapolated: -551.442451 Dipole-layer corrected work functions: 5.684056, 7.620608 eV Fermi level: -6.65233 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.75784 0.49450 0 341 -6.74928 0.48335 0 342 -6.61837 0.27727 0 343 -6.60967 0.26329 1 340 -6.76242 0.50028 1 341 -6.72611 0.45101 1 342 -6.66367 0.35221 1 343 -6.62515 0.28831 No gap Forces in eV/Ang: 0 O 0.00131 0.00443 -0.29847 1 O -0.00772 -0.00159 0.48368 2 O -0.45862 -0.00607 -0.65943 3 O 0.45725 -0.00607 -0.66105 4 O -0.01536 0.02494 -0.00672 5 O 0.00348 0.04540 0.12835 6 O 0.00273 0.02445 -0.08702 7 O 0.00503 0.01982 -0.06185 8 O -0.08766 0.00223 0.08091 9 O -0.02269 -0.07696 -0.09365 10 O -0.00643 0.02054 0.05277 11 O 0.01697 0.02763 0.04245 12 O -0.09857 0.04848 -0.06914 13 O -0.00438 -0.00949 0.06208 14 O 0.00051 -0.01522 -0.36242 15 O -0.00518 0.00587 0.54508 16 O -0.44817 -0.00048 -0.64765 17 O 0.44683 -0.00090 -0.64930 18 O -0.02478 -0.00103 -0.02879 19 O 0.00867 -0.10689 0.54357 20 O -0.04473 -0.02026 -0.05047 21 O 0.05206 -0.01967 -0.02395 22 O -0.05247 0.00573 -0.05658 23 O 0.01410 -0.00846 -0.06662 24 O -0.01552 0.02876 -0.01894 25 O -0.01967 0.03386 0.04496 26 O -0.00805 0.03053 -0.03825 27 O -0.03195 0.04271 0.02631 28 O -0.15769 0.00421 0.07480 29 O 0.00025 0.00648 -0.34077 30 O -0.00435 0.00900 0.53804 31 O -0.45769 0.00576 -0.66037 32 O 0.45618 0.00616 -0.66165 33 O -0.01272 0.00823 -0.00349 34 O 0.00144 0.03081 0.41035 35 O 0.00423 -0.04916 -0.07990 36 O 0.00469 -0.04398 -0.05724 37 O -0.00740 0.03269 0.02961 38 O 0.01817 -0.04883 0.02999 39 O 0.00767 -0.00939 0.05457 40 O -0.06941 -0.03491 0.02508 41 O 0.09583 0.00709 0.12525 42 O 0.04117 0.05894 0.09038 43 O 0.03502 -0.09426 -0.06171 44 O -0.00098 0.00429 1.48231 45 O -0.00140 -0.01056 1.40924 46 O -0.00184 0.01602 1.41301 47 Ru -0.00024 -0.00410 1.63415 48 Ru 0.00571 0.08530 -2.41728 49 Ru 0.02241 -0.01054 0.01738 50 Ru -0.00879 0.12072 -0.31015 51 Ru -0.04423 -0.02036 -0.03181 52 Ru 0.04444 -0.00491 0.03290 53 Ru -0.08810 -0.08906 0.06164 54 Ru -0.05865 0.04295 0.06633 55 Ru 0.00005 -0.00575 1.65508 56 Ru 0.00621 -0.00699 -2.37628 57 Ru 0.01873 -0.12913 0.37398 58 Ru -0.00861 -0.00259 -0.28080 59 Ru -0.01557 0.00083 0.11770 60 Ru 0.01893 0.05261 -0.07918 61 Ru 0.00004 0.00480 1.64280 62 Ru 0.00606 -0.08200 -2.41779 63 Ru 0.01347 0.05244 0.34108 64 Ru -0.00891 -0.13659 -0.37203 65 Ru 0.00891 0.00313 0.04209 66 Ru -0.00453 0.06089 0.03992 67 Ru 0.10689 0.03778 -0.02250 68 O 0.00718 0.02823 -0.06895 69 O 0.02505 0.03778 -0.02423 70 Ti 0.09991 0.06562 -0.09233 71 Ti 0.16475 0.00075 0.03431 72 Ti 0.01019 0.06017 -0.05516 73 O -0.01545 0.01973 0.06214 74 O -0.08925 -0.06543 0.13885 75 O -0.24723 -0.04387 -0.08418 76 H 0.08458 -0.07037 -0.13344 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ti 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 3.213115 -0.011618 20.132376 ( 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 0.048146 -0.037892 23.375865 ( 0.0000, 0.0000, 0.0000) 9 O 3.202017 -0.025421 22.800375 ( 0.0000, 0.0000, 0.0000) 10 O 1.251061 1.526278 21.404018 ( 0.0000, 0.0000, 0.0000) 11 O 5.175291 1.523986 21.427053 ( 0.0000, 0.0000, 0.0000) 12 O 0.014018 -0.096028 25.727577 ( 0.0000, 0.0000, 0.0000) 13 O 4.467894 1.473201 24.735246 ( 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 3.207124 3.092774 20.177192 ( 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 0.036525 3.004510 23.433820 ( 0.0000, 0.0000, 0.0000) 23 O 3.199095 3.071646 22.559126 ( 0.0000, 0.0000, 0.0000) 24 O 1.237688 4.641729 21.435172 ( 0.0000, 0.0000, 0.0000) 25 O 5.178461 4.638338 21.437421 ( 0.0000, 0.0000, 0.0000) 26 O 0.014663 2.889365 26.074719 ( 0.0000, 0.0000, 0.0000) 27 O 4.527586 4.599015 24.805004 ( 0.0000, 0.0000, 0.0000) 28 O 1.913015 4.615733 24.885561 ( 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 3.207352 6.191379 20.172980 ( 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 0.023828 6.352507 23.320443 ( 0.0000, 0.0000, 0.0000) 38 O 3.200595 6.215414 22.559365 ( 0.0000, 0.0000, 0.0000) 39 O 1.263077 7.775372 21.369877 ( 0.0000, 0.0000, 0.0000) 40 O 5.161568 7.781938 21.392843 ( 0.0000, 0.0000, 0.0000) 41 O 0.022428 6.232992 26.029880 ( 0.0000, 0.0000, 0.0000) 42 O 4.448997 7.718054 24.684858 ( 0.0000, 0.0000, 0.0000) 43 O 1.981543 7.721921 24.781819 ( 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 0.018916 -0.020255 21.400952 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211480 1.478202 21.479646 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.229131 -0.068653 25.002184 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.024830 1.456194 24.691000 ( 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 0.014388 3.085189 21.445635 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207675 4.641810 21.456469 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012224 6.213815 21.441959 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.212326 7.799584 21.462326 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.012692 7.703456 24.656185 ( 0.0000, 0.0000, 0.0000) 68 O 3.279731 -0.083321 26.678105 ( 0.0000, 0.0000, 0.0000) 69 O 1.976964 1.467174 24.789584 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.221308 6.096022 25.179482 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.203658 3.088318 25.225946 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.008750 4.331117 25.064520 ( 0.0000, 0.0000, 0.0000) 73 O 3.271165 2.964755 26.857378 ( 0.0000, 0.0000, 0.0000) 74 O 3.465352 6.295950 26.810321 ( 0.0000, 0.0000, 0.0000) 75 O -0.264757 6.463451 27.409032 ( 0.0000, 0.0000, 0.0000) 76 H -1.275699 6.470686 27.417576 ( 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 13:52:37 -2.46 +inf -551.503108 4 1 iter: 2 13:53:38 -2.73 -2.81 -553.664585 3 1 iter: 3 13:54:40 -3.03 -1.92 -551.488893 4 1 iter: 4 13:55:41 -3.45 -2.79 -551.454811 3 1 iter: 5 13:56:42 -4.01 -3.25 -551.453039 3 1 iter: 6 13:57:43 -4.32 -3.58 -551.452981 3 1 iter: 7 13:58:45 -4.51 -3.61 -551.451920 3 1 iter: 8 13:59:46 -4.59 -3.39 -551.457908 3 1 iter: 9 14:00:47 -4.74 -3.28 -551.451509 3 1 iter: 10 14:01:48 -4.86 -3.65 -551.454258 3 1 iter: 11 14:02:50 -5.16 -3.54 -551.451492 3 1 iter: 12 14:03:51 -5.58 -4.07 -551.452800 2 1 iter: 13 14:04:52 -5.77 -3.74 -551.451502 2 1 iter: 14 14:05:53 -6.11 -4.07 -551.451686 2 1 iter: 15 14:06:55 -5.87 -4.27 -551.451399 2 1 iter: 16 14:07:56 -6.40 -4.39 -551.451730 2 1 iter: 17 14:08:57 -6.17 -4.31 -551.451239 2 1 iter: 18 14:09:58 -6.50 -4.21 -551.451638 2 1 iter: 19 14:11:00 -6.74 -4.44 -551.451501 2 1 iter: 20 14:12:01 -6.89 -4.67 -551.451393 2 1 iter: 21 14:13:03 -6.97 -4.58 -551.451504 2 1 iter: 22 14:14:05 -6.85 -4.94 -551.451489 2 1 iter: 23 14:15:06 -7.27 -5.03 -551.451453 2 1 iter: 24 14:16:08 -7.58 -4.99 -551.451549 2 1 Converged after 24 iterations. Dipole moment: (-63.466193, -21.638775, -0.644304) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.730695 Potential: -610.802264 External: +0.000000 XC: -409.844884 Entropy (-ST): -1.542057 Local: +26.235932 -------------------------- Free energy: -552.222577 Extrapolated: -551.451549 Dipole-layer corrected work functions: 5.684099, 7.638861 eV Fermi level: -6.66148 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.76763 0.49532 0 341 -6.75847 0.48340 0 342 -6.62749 0.27722 0 343 -6.61883 0.26330 1 340 -6.77179 0.50057 1 341 -6.73559 0.45150 1 342 -6.67299 0.35250 1 343 -6.63442 0.28850 No gap Forces in eV/Ang: 0 O 0.00132 0.00352 -0.29937 1 O -0.00782 -0.00227 0.48207 2 O -0.45849 -0.00652 -0.65939 3 O 0.45704 -0.00644 -0.66100 4 O -0.01919 0.02199 0.00528 5 O 0.00794 0.04120 0.12016 6 O 0.00341 0.02570 -0.08837 7 O 0.00416 0.01989 -0.06361 8 O -0.07298 0.00342 0.07500 9 O -0.02907 -0.07348 -0.08248 10 O -0.00288 0.03573 0.06278 11 O -0.00583 0.04265 0.04605 12 O -0.08347 0.04011 -0.08490 13 O -0.01341 -0.02490 0.07314 14 O 0.00031 -0.01643 -0.36197 15 O -0.00447 0.00616 0.54297 16 O -0.44819 -0.00026 -0.64758 17 O 0.44677 -0.00069 -0.64924 18 O -0.01076 -0.00265 -0.03627 19 O 0.01202 -0.11167 0.54727 20 O -0.04557 -0.01971 -0.04902 21 O 0.05248 -0.01891 -0.02316 22 O -0.04085 0.00834 -0.06304 23 O 0.01662 -0.03583 -0.05216 24 O -0.01784 0.02186 0.00047 25 O -0.00155 0.03670 0.06695 26 O -0.00914 0.03999 -0.02254 27 O -0.01615 0.05539 0.03202 28 O -0.12344 0.02409 0.08209 29 O 0.00018 0.00597 -0.34122 30 O -0.00405 0.00880 0.53649 31 O -0.45764 0.00591 -0.66046 32 O 0.45585 0.00627 -0.66177 33 O -0.00982 0.00624 -0.01728 34 O 0.00386 0.02756 0.40353 35 O 0.00541 -0.05002 -0.08139 36 O 0.00365 -0.04367 -0.05735 37 O 0.00586 0.03496 0.05478 38 O 0.01634 -0.02174 0.01059 39 O 0.01408 -0.00764 0.05803 40 O -0.08028 -0.03180 0.03613 41 O 0.05739 0.03166 0.07210 42 O 0.02627 0.05679 0.09025 43 O 0.04479 -0.08862 -0.06537 44 O -0.00094 0.00357 1.48236 45 O -0.00150 -0.01069 1.40922 46 O -0.00180 0.01649 1.41287 47 Ru -0.00014 -0.00436 1.63417 48 Ru 0.00593 0.08538 -2.41813 49 Ru 0.02205 -0.00877 0.00189 50 Ru -0.00907 0.12720 -0.30674 51 Ru -0.04719 -0.00748 -0.02020 52 Ru 0.03185 0.01403 0.04118 53 Ru -0.08666 -0.09258 0.04923 54 Ru -0.05679 0.01359 0.07128 55 Ru 0.00011 -0.00626 1.65463 56 Ru 0.00617 -0.00715 -2.37593 57 Ru 0.01557 -0.13182 0.37071 58 Ru -0.00814 -0.00657 -0.27740 59 Ru -0.02066 0.00739 0.06972 60 Ru 0.01340 0.03047 -0.07227 61 Ru 0.00014 0.00556 1.64275 62 Ru 0.00631 -0.08158 -2.41872 63 Ru 0.01252 0.05560 0.33563 64 Ru -0.00989 -0.13547 -0.37474 65 Ru 0.00450 0.00767 0.02416 66 Ru -0.00416 0.03038 0.06429 67 Ru 0.09528 0.03171 -0.03628 68 O 0.00434 0.03241 -0.05537 69 O 0.02464 0.00836 -0.03106 70 Ti 0.07824 0.06048 -0.12920 71 Ti 0.14133 -0.00605 0.01944 72 Ti -0.01249 0.06362 -0.04411 73 O -0.01669 0.01577 0.06723 74 O -0.09154 -0.02151 0.16458 75 O -0.17243 -0.07326 -0.06909 76 H 0.04071 -0.07111 -0.11353 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ti OOTi O O O 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 3.213462 -0.010695 20.131388 ( 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 0.045403 -0.038687 23.376200 ( 0.0000, 0.0000, 0.0000) 9 O 3.203902 -0.026421 22.798263 ( 0.0000, 0.0000, 0.0000) 10 O 1.251674 1.524777 21.404035 ( 0.0000, 0.0000, 0.0000) 11 O 5.177661 1.522912 21.427232 ( 0.0000, 0.0000, 0.0000) 12 O 0.012408 -0.095581 25.727328 ( 0.0000, 0.0000, 0.0000) 13 O 4.468632 1.474323 24.733974 ( 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 3.206083 3.092476 20.176503 ( 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 0.034455 3.004830 23.433365 ( 0.0000, 0.0000, 0.0000) 23 O 3.199818 3.072830 22.556189 ( 0.0000, 0.0000, 0.0000) 24 O 1.238321 4.642297 21.432556 ( 0.0000, 0.0000, 0.0000) 25 O 5.178113 4.638248 21.435859 ( 0.0000, 0.0000, 0.0000) 26 O 0.016365 2.888366 26.072128 ( 0.0000, 0.0000, 0.0000) 27 O 4.526268 4.600001 24.804088 ( 0.0000, 0.0000, 0.0000) 28 O 1.909238 4.613904 24.879968 ( 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 3.206952 6.192377 20.172995 ( 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 0.022164 6.353646 23.319266 ( 0.0000, 0.0000, 0.0000) 38 O 3.201682 6.214110 22.560573 ( 0.0000, 0.0000, 0.0000) 39 O 1.263862 7.774768 21.369907 ( 0.0000, 0.0000, 0.0000) 40 O 5.161099 7.781346 21.390340 ( 0.0000, 0.0000, 0.0000) 41 O 0.032627 6.232863 26.034753 ( 0.0000, 0.0000, 0.0000) 42 O 4.450133 7.716463 24.686882 ( 0.0000, 0.0000, 0.0000) 43 O 1.982039 7.721386 24.779997 ( 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 0.019554 -0.021787 21.400304 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.213645 1.478101 21.478315 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.228993 -0.068793 24.999604 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.024660 1.456440 24.690031 ( 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 0.015369 3.084755 21.448355 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208326 4.643370 21.454338 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012455 6.213508 21.441674 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.212972 7.800402 21.461154 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.013395 7.702611 24.657064 ( 0.0000, 0.0000, 0.0000) 68 O 3.280575 -0.081402 26.674759 ( 0.0000, 0.0000, 0.0000) 69 O 1.978354 1.469215 24.784878 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.220480 6.095362 25.175966 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.206894 3.088242 25.225236 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.009697 4.331640 25.063183 ( 0.0000, 0.0000, 0.0000) 73 O 3.270112 2.963400 26.856129 ( 0.0000, 0.0000, 0.0000) 74 O 3.462526 6.289957 26.808165 ( 0.0000, 0.0000, 0.0000) 75 O -0.291200 6.460345 27.404175 ( 0.0000, 0.0000, 0.0000) 76 H -1.302802 6.468400 27.388246 ( 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 14:18:20 -2.46 +inf -551.499038 4 1 iter: 2 14:19:22 -2.80 -2.87 -552.988619 3 1 iter: 3 14:20:23 -3.13 -2.00 -551.494733 4 1 iter: 4 14:21:25 -3.54 -2.80 -551.462559 3 1 iter: 5 14:22:26 -4.07 -3.33 -551.461188 3 1 iter: 6 14:23:27 -4.32 -3.59 -551.461429 3 1 iter: 7 14:24:29 -4.48 -3.57 -551.460186 3 1 iter: 8 14:25:30 -4.66 -3.37 -551.465511 3 1 iter: 9 14:26:31 -4.76 -3.31 -551.459694 3 1 iter: 10 14:27:32 -4.86 -3.68 -551.462254 3 1 iter: 11 14:28:33 -5.14 -3.56 -551.459551 3 1 iter: 12 14:29:34 -5.55 -4.02 -551.461018 3 1 iter: 13 14:30:35 -5.76 -3.72 -551.459701 2 1 iter: 14 14:31:37 -6.14 -4.07 -551.459831 2 1 iter: 15 14:32:38 -5.88 -4.29 -551.459564 2 1 iter: 16 14:33:39 -6.25 -4.36 -551.459928 2 1 iter: 17 14:34:41 -6.12 -4.27 -551.459402 2 1 iter: 18 14:35:42 -6.42 -4.17 -551.459764 2 1 iter: 19 14:36:43 -6.72 -4.45 -551.459654 2 1 iter: 20 14:37:44 -6.88 -4.61 -551.459577 2 1 iter: 21 14:38:45 -6.85 -4.60 -551.459665 2 1 iter: 22 14:39:47 -6.73 -4.85 -551.459677 2 1 iter: 23 14:40:48 -7.10 -4.96 -551.459564 2 1 iter: 24 14:41:49 -7.49 -4.73 -551.459691 2 1 Converged after 24 iterations. Dipole moment: (-63.921874, -21.664013, -0.649948) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.194810 Potential: -611.175784 External: +0.000000 XC: -409.947050 Entropy (-ST): -1.541511 Local: +26.239089 -------------------------- Free energy: -552.230446 Extrapolated: -551.459691 Dipole-layer corrected work functions: 5.684147, 7.656034 eV Fermi level: -6.67009 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.77735 0.49673 0 341 -6.76704 0.48335 0 342 -6.63611 0.27724 0 343 -6.62752 0.26343 1 340 -6.78051 0.50069 1 341 -6.74447 0.45188 1 342 -6.68174 0.35274 1 343 -6.64313 0.28867 No gap Forces in eV/Ang: 0 O 0.00130 0.00258 -0.29998 1 O -0.00776 -0.00268 0.48131 2 O -0.45844 -0.00672 -0.65934 3 O 0.45689 -0.00656 -0.66093 4 O -0.02221 0.01846 0.01506 5 O 0.01139 0.03671 0.11405 6 O 0.00410 0.02687 -0.08950 7 O 0.00327 0.02017 -0.06560 8 O -0.05186 0.00705 0.05935 9 O -0.03853 -0.06061 -0.05984 10 O -0.00337 0.04578 0.07233 11 O -0.02849 0.05197 0.04371 12 O -0.05832 0.02663 -0.08788 13 O -0.02609 -0.03396 0.07630 14 O 0.00008 -0.01737 -0.36142 15 O -0.00369 0.00675 0.54065 16 O -0.44827 -0.00013 -0.64746 17 O 0.44676 -0.00055 -0.64913 18 O 0.00518 -0.00283 -0.03888 19 O 0.01487 -0.11528 0.55496 20 O -0.04634 -0.01899 -0.04754 21 O 0.05295 -0.01814 -0.02270 22 O -0.02231 0.01076 -0.05424 23 O 0.01788 -0.05386 -0.04415 24 O -0.01682 0.01111 0.02236 25 O 0.01577 0.03351 0.08221 26 O -0.01702 0.05672 -0.00090 27 O -0.00170 0.07041 0.03748 28 O -0.06191 0.04564 0.09963 29 O 0.00008 0.00540 -0.34173 30 O -0.00363 0.00813 0.53492 31 O -0.45769 0.00590 -0.66057 32 O 0.45562 0.00618 -0.66190 33 O -0.00615 0.00649 -0.03008 34 O 0.00599 0.02511 0.39887 35 O 0.00646 -0.05072 -0.08213 36 O 0.00276 -0.04326 -0.05712 37 O 0.02430 0.02906 0.07493 38 O 0.01370 0.00700 -0.00957 39 O 0.01537 -0.00397 0.05891 40 O -0.07491 -0.02622 0.04120 41 O 0.04024 0.03015 0.02519 42 O 0.00794 0.04775 0.08321 43 O 0.04936 -0.07490 -0.06151 44 O -0.00088 0.00300 1.48244 45 O -0.00158 -0.01048 1.40896 46 O -0.00172 0.01645 1.41263 47 Ru -0.00004 -0.00437 1.63457 48 Ru 0.00615 0.08598 -2.41862 49 Ru 0.02123 -0.00694 -0.01048 50 Ru -0.00917 0.13556 -0.30258 51 Ru -0.04572 0.00730 -0.00300 52 Ru 0.01162 0.03190 0.04088 53 Ru -0.07123 -0.08015 0.02290 54 Ru -0.04751 -0.01509 0.06352 55 Ru 0.00017 -0.00642 1.65451 56 Ru 0.00610 -0.00759 -2.37580 57 Ru 0.01202 -0.13505 0.36611 58 Ru -0.00768 -0.01185 -0.27300 59 Ru -0.02291 0.01419 0.01328 60 Ru 0.00546 0.00205 -0.05513 61 Ru 0.00026 0.00575 1.64312 62 Ru 0.00647 -0.08139 -2.41902 63 Ru 0.01117 0.05876 0.32991 64 Ru -0.01074 -0.13498 -0.37700 65 Ru -0.00167 0.01264 0.00438 66 Ru -0.00532 -0.00627 0.07551 67 Ru 0.06800 0.02670 -0.04102 68 O -0.00713 0.03658 -0.02660 69 O 0.02261 -0.03132 -0.03726 70 Ti 0.05328 0.04790 -0.14085 71 Ti 0.09483 -0.01129 -0.00695 72 Ti -0.03057 0.06227 -0.02844 73 O -0.01760 0.01044 0.08303 74 O -0.10275 0.00885 0.18260 75 O -0.10849 -0.06142 -0.04600 76 H 0.01107 -0.08128 -0.07579 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O Ru 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 3.213500 -0.009398 20.130619 ( 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 0.041878 -0.039294 23.376928 ( 0.0000, 0.0000, 0.0000) 9 O 3.205136 -0.028171 22.795596 ( 0.0000, 0.0000, 0.0000) 10 O 1.252111 1.523725 21.405071 ( 0.0000, 0.0000, 0.0000) 11 O 5.179767 1.522408 21.428036 ( 0.0000, 0.0000, 0.0000) 12 O 0.010110 -0.094724 25.726253 ( 0.0000, 0.0000, 0.0000) 13 O 4.468928 1.474990 24.733514 ( 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 3.205100 3.092251 20.175404 ( 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 0.031943 3.005344 23.432622 ( 0.0000, 0.0000, 0.0000) 23 O 3.200801 3.073756 22.552642 ( 0.0000, 0.0000, 0.0000) 24 O 1.238889 4.643091 21.430207 ( 0.0000, 0.0000, 0.0000) 25 O 5.177915 4.638720 21.435504 ( 0.0000, 0.0000, 0.0000) 26 O 0.017747 2.888299 26.069517 ( 0.0000, 0.0000, 0.0000) 27 O 4.524545 4.602104 24.804041 ( 0.0000, 0.0000, 0.0000) 28 O 1.904837 4.612384 24.875643 ( 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 3.206445 6.193451 20.172695 ( 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 0.020918 6.355124 23.318857 ( 0.0000, 0.0000, 0.0000) 38 O 3.203012 6.212675 22.561874 ( 0.0000, 0.0000, 0.0000) 39 O 1.264712 7.774187 21.370850 ( 0.0000, 0.0000, 0.0000) 40 O 5.159895 7.780492 21.388484 ( 0.0000, 0.0000, 0.0000) 41 O 0.042874 6.232682 26.039685 ( 0.0000, 0.0000, 0.0000) 42 O 4.451427 7.715390 24.690050 ( 0.0000, 0.0000, 0.0000) 43 O 1.983002 7.719841 24.777299 ( 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 0.019704 -0.023201 21.399627 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.215850 1.478240 21.477196 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.228178 -0.069620 24.997163 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.024001 1.456950 24.689472 ( 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 0.016197 3.084658 21.451543 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.209028 4.645035 21.451626 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012596 6.213500 21.441582 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.213404 7.801158 21.460645 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.014814 7.702223 24.657639 ( 0.0000, 0.0000, 0.0000) 68 O 3.281245 -0.078822 26.671390 ( 0.0000, 0.0000, 0.0000) 69 O 1.980020 1.470963 24.779591 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.220568 6.095107 25.172743 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.211386 3.088326 25.225220 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.010724 4.332998 25.061554 ( 0.0000, 0.0000, 0.0000) 73 O 3.268620 2.962004 26.855716 ( 0.0000, 0.0000, 0.0000) 74 O 3.457887 6.283705 26.807831 ( 0.0000, 0.0000, 0.0000) 75 O -0.317717 6.456723 27.398529 ( 0.0000, 0.0000, 0.0000) 76 H -1.329367 6.464896 27.358548 ( 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 14:44:01 -2.43 +inf -551.521495 4 1 iter: 2 14:45:02 -2.68 -2.79 -554.105642 3 1 iter: 3 14:46:04 -2.99 -1.88 -551.502818 4 1 iter: 4 14:47:05 -3.43 -2.80 -551.471514 3 1 iter: 5 14:48:07 -4.00 -3.34 -551.470352 3 1 iter: 6 14:49:08 -4.28 -3.51 -551.470310 3 1 iter: 7 14:50:10 -4.46 -3.53 -551.468732 3 1 iter: 8 14:51:11 -4.64 -3.35 -551.473176 3 1 iter: 9 14:52:12 -4.71 -3.33 -551.467989 3 1 iter: 10 14:53:14 -4.85 -3.66 -551.470542 3 1 iter: 11 14:54:15 -5.11 -3.55 -551.467677 3 1 iter: 12 14:55:16 -5.52 -3.97 -551.469099 3 1 iter: 13 14:56:18 -5.73 -3.77 -551.467840 2 1 iter: 14 14:57:19 -6.09 -4.04 -551.468005 2 1 iter: 15 14:58:21 -6.00 -4.33 -551.467928 2 1 iter: 16 14:59:22 -6.21 -4.40 -551.468198 2 1 iter: 17 15:00:23 -6.23 -4.26 -551.467685 2 1 iter: 18 15:01:24 -6.43 -4.17 -551.468007 2 1 iter: 19 15:02:26 -6.75 -4.49 -551.467909 2 1 iter: 20 15:03:27 -6.92 -4.59 -551.467825 2 1 iter: 21 15:04:28 -6.82 -4.55 -551.467932 2 1 iter: 22 15:05:29 -6.76 -4.80 -551.467930 2 1 iter: 23 15:06:31 -7.16 -4.95 -551.467795 2 1 iter: 24 15:07:32 -7.53 -4.66 -551.467913 2 1 Converged after 24 iterations. Dipole moment: (-64.400479, -21.726220, -0.655914) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.682031 Potential: -611.562465 External: +0.000000 XC: -410.050112 Entropy (-ST): -1.540844 Local: +26.233056 -------------------------- Free energy: -552.238335 Extrapolated: -551.467913 Dipole-layer corrected work functions: 5.684285, 7.674271 eV Fermi level: -6.67928 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.78804 0.49862 0 341 -6.77609 0.48316 0 342 -6.64541 0.27741 0 343 -6.63685 0.26365 1 340 -6.78962 0.50060 1 341 -6.75377 0.45204 1 342 -6.69102 0.35288 1 343 -6.65233 0.28868 No gap Forces in eV/Ang: 0 O 0.00132 0.00155 -0.30056 1 O -0.00749 -0.00290 0.48088 2 O -0.45845 -0.00689 -0.65940 3 O 0.45682 -0.00664 -0.66099 4 O -0.02453 0.01397 0.02333 5 O 0.01420 0.03199 0.11122 6 O 0.00486 0.02776 -0.09118 7 O 0.00226 0.02050 -0.06845 8 O -0.02563 0.01375 0.03625 9 O -0.04430 -0.04007 -0.03020 10 O -0.00736 0.04943 0.08050 11 O -0.04794 0.05632 0.03720 12 O -0.02114 0.00882 -0.07659 13 O -0.04011 -0.03608 0.07134 14 O -0.00020 -0.01808 -0.36079 15 O -0.00293 0.00729 0.53795 16 O -0.44841 -0.00003 -0.64747 17 O 0.44683 -0.00042 -0.64915 18 O 0.02126 -0.00250 -0.03671 19 O 0.01713 -0.11719 0.56515 20 O -0.04690 -0.01807 -0.04654 21 O 0.05336 -0.01734 -0.02297 22 O -0.00009 0.01240 -0.03320 23 O 0.01707 -0.05912 -0.03451 24 O -0.01489 -0.00080 0.04245 25 O 0.03014 0.02400 0.08311 26 O -0.02728 0.06689 0.01651 27 O 0.01448 0.08158 0.03993 28 O 0.01050 0.06195 0.09899 29 O -0.00004 0.00501 -0.34229 30 O -0.00311 0.00749 0.53297 31 O -0.45785 0.00591 -0.66081 32 O 0.45548 0.00610 -0.66218 33 O -0.00178 0.00684 -0.03824 34 O 0.00773 0.02341 0.39665 35 O 0.00737 -0.05102 -0.08291 36 O 0.00185 -0.04258 -0.05732 37 O 0.04013 0.01677 0.08404 38 O 0.00946 0.03051 -0.02504 39 O 0.01191 0.00202 0.05449 40 O -0.05553 -0.01791 0.04164 41 O 0.01210 0.06716 -0.00172 42 O -0.01091 0.03235 0.06456 43 O 0.04441 -0.04940 -0.05486 44 O -0.00082 0.00247 1.48236 45 O -0.00163 -0.01036 1.40856 46 O -0.00159 0.01638 1.41230 47 Ru 0.00003 -0.00425 1.63487 48 Ru 0.00632 0.08660 -2.41965 49 Ru 0.01967 -0.00482 -0.01965 50 Ru -0.00903 0.14480 -0.29856 51 Ru -0.03872 0.02415 0.02056 52 Ru -0.01608 0.04262 0.03137 53 Ru -0.04366 -0.05344 -0.00534 54 Ru -0.03111 -0.03522 0.04442 55 Ru 0.00020 -0.00657 1.65425 56 Ru 0.00599 -0.00811 -2.37643 57 Ru 0.00835 -0.13871 0.35836 58 Ru -0.00701 -0.01806 -0.26843 59 Ru -0.02233 0.01898 -0.04629 60 Ru -0.00375 -0.02674 -0.02780 61 Ru 0.00037 0.00584 1.64348 62 Ru 0.00651 -0.08119 -2.41986 63 Ru 0.00942 0.06194 0.32243 64 Ru -0.01122 -0.13494 -0.37944 65 Ru -0.00724 0.01725 -0.01174 66 Ru -0.00895 -0.04336 0.07214 67 Ru 0.02922 0.01204 -0.03610 68 O -0.02177 0.04129 0.00310 69 O 0.00334 -0.06728 -0.03200 70 Ti 0.01992 0.03129 -0.11481 71 Ti 0.02773 -0.01824 -0.02666 72 Ti -0.04213 0.05962 -0.00671 73 O -0.01846 0.00406 0.08973 74 O -0.12419 0.00783 0.16352 75 O -0.09885 -0.05455 -0.02494 76 H -0.03990 -0.07840 -0.05772 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O Ru 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 3.213549 -0.008024 20.130002 ( 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 0.038569 -0.039822 23.377543 ( 0.0000, 0.0000, 0.0000) 9 O 3.206445 -0.029517 22.793132 ( 0.0000, 0.0000, 0.0000) 10 O 1.252622 1.522948 21.406303 ( 0.0000, 0.0000, 0.0000) 11 O 5.181745 1.522161 21.428736 ( 0.0000, 0.0000, 0.0000) 12 O 0.008258 -0.094028 25.724940 ( 0.0000, 0.0000, 0.0000) 13 O 4.469181 1.476296 24.732960 ( 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 3.204333 3.092096 20.174222 ( 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 0.029655 3.006480 23.432003 ( 0.0000, 0.0000, 0.0000) 23 O 3.201919 3.074768 22.549064 ( 0.0000, 0.0000, 0.0000) 24 O 1.239452 4.643943 21.428040 ( 0.0000, 0.0000, 0.0000) 25 O 5.177901 4.639084 21.434571 ( 0.0000, 0.0000, 0.0000) 26 O 0.019588 2.888155 26.067276 ( 0.0000, 0.0000, 0.0000) 27 O 4.523159 4.604546 24.805818 ( 0.0000, 0.0000, 0.0000) 28 O 1.901366 4.611571 24.872130 ( 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 3.206028 6.194782 20.172230 ( 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 0.019567 6.356861 23.318473 ( 0.0000, 0.0000, 0.0000) 38 O 3.204455 6.211643 22.563052 ( 0.0000, 0.0000, 0.0000) 39 O 1.265698 7.773708 21.371728 ( 0.0000, 0.0000, 0.0000) 40 O 5.158889 7.779797 21.386346 ( 0.0000, 0.0000, 0.0000) 41 O 0.052411 6.233235 26.044644 ( 0.0000, 0.0000, 0.0000) 42 O 4.452333 7.714514 24.693751 ( 0.0000, 0.0000, 0.0000) 43 O 1.983869 7.718872 24.775267 ( 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 0.020000 -0.024330 21.399152 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.217946 1.478750 21.476046 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.227432 -0.069722 24.994635 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.023496 1.457423 24.688609 ( 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 0.017081 3.084755 21.453777 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.209685 4.646592 21.449062 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012715 6.213711 21.441103 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.213931 7.801763 21.460224 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.015815 7.701727 24.658281 ( 0.0000, 0.0000, 0.0000) 68 O 3.281092 -0.074132 26.668094 ( 0.0000, 0.0000, 0.0000) 69 O 1.981493 1.472754 24.773535 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.220327 6.095066 25.170601 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.215076 3.088451 25.226255 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.011632 4.334186 25.060248 ( 0.0000, 0.0000, 0.0000) 73 O 3.266428 2.959756 26.856390 ( 0.0000, 0.0000, 0.0000) 74 O 3.452573 6.277477 26.808861 ( 0.0000, 0.0000, 0.0000) 75 O -0.343880 6.452499 27.392374 ( 0.0000, 0.0000, 0.0000) 76 H -1.355308 6.460775 27.328380 ( 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 15:09:44 -2.45 +inf -551.550834 4 1 iter: 2 15:10:46 -2.55 -2.69 -556.570728 3 1 iter: 3 15:11:47 -2.82 -1.74 -551.498098 4 1 iter: 4 15:12:48 -3.29 -2.91 -551.477280 3 1 iter: 5 15:13:50 -3.91 -3.30 -551.476396 3 1 iter: 6 15:14:51 -4.25 -3.43 -551.475555 3 1 iter: 7 15:15:52 -4.48 -3.55 -551.473431 3 1 iter: 8 15:16:53 -4.60 -3.44 -551.481263 3 1 iter: 9 15:17:55 -4.67 -3.21 -551.473041 3 1 iter: 10 15:18:56 -4.85 -3.61 -551.475720 3 1 iter: 11 15:19:57 -5.01 -3.53 -551.472566 3 1 iter: 12 15:20:59 -5.43 -3.96 -551.473649 3 1 iter: 13 15:22:00 -5.64 -3.91 -551.472625 2 1 iter: 14 15:23:01 -5.96 -4.07 -551.473079 2 1 iter: 15 15:24:02 -6.15 -4.20 -551.472797 2 1 iter: 16 15:25:04 -6.21 -4.29 -551.473126 2 1 iter: 17 15:26:05 -6.28 -4.23 -551.472632 3 1 iter: 18 15:27:06 -6.32 -4.18 -551.472994 2 1 iter: 19 15:28:08 -6.55 -4.44 -551.472744 2 1 iter: 20 15:29:09 -6.77 -4.45 -551.472826 2 1 iter: 21 15:30:10 -6.95 -4.74 -551.472792 2 1 iter: 22 15:31:11 -6.96 -4.75 -551.472907 2 1 iter: 23 15:32:13 -7.15 -4.69 -551.472680 2 1 iter: 24 15:33:14 -7.31 -4.53 -551.472849 2 1 iter: 25 15:34:15 -7.61 -4.91 -551.472792 2 1 Converged after 25 iterations. Dipole moment: (-64.977212, -22.070404, -0.661924) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.128843 Potential: -611.909017 External: +0.000000 XC: -410.144091 Entropy (-ST): -1.540394 Local: +26.221671 -------------------------- Free energy: -552.242989 Extrapolated: -551.472792 Dipole-layer corrected work functions: 5.684650, 7.692870 eV Fermi level: -6.68876 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.79907 0.50056 0 341 -6.78526 0.48275 0 342 -6.65517 0.27788 0 343 -6.64643 0.26382 1 340 -6.79892 0.50037 1 341 -6.76327 0.45207 1 342 -6.70053 0.35293 1 343 -6.66173 0.28856 No gap Forces in eV/Ang: 0 O 0.00131 0.00068 -0.30152 1 O -0.00723 -0.00304 0.47969 2 O -0.45852 -0.00702 -0.65987 3 O 0.45682 -0.00669 -0.66145 4 O -0.02745 0.00906 0.02935 5 O 0.01745 0.02862 0.10941 6 O 0.00573 0.02836 -0.09320 7 O 0.00119 0.02061 -0.07149 8 O -0.00278 0.02035 0.01540 9 O -0.04427 -0.02535 -0.00687 10 O -0.01165 0.05194 0.08645 11 O -0.06238 0.05964 0.03101 12 O 0.01050 -0.00544 -0.06334 13 O -0.04803 -0.03906 0.06499 14 O -0.00047 -0.01859 -0.36106 15 O -0.00232 0.00765 0.53479 16 O -0.44860 0.00001 -0.64791 17 O 0.44694 -0.00035 -0.64960 18 O 0.03408 -0.00113 -0.03342 19 O 0.01982 -0.11912 0.57119 20 O -0.04722 -0.01703 -0.04589 21 O 0.05363 -0.01645 -0.02344 22 O 0.01558 0.01553 -0.01469 23 O 0.01541 -0.06170 -0.02139 24 O -0.01241 -0.00995 0.05771 25 O 0.04031 0.01857 0.08763 26 O -0.03629 0.07385 0.02749 27 O 0.03264 0.08717 0.04098 28 O 0.06904 0.07675 0.09942 29 O -0.00012 0.00454 -0.34326 30 O -0.00268 0.00688 0.53033 31 O -0.45807 0.00595 -0.66147 32 O 0.45544 0.00606 -0.66286 33 O 0.00253 0.00452 -0.04272 34 O 0.00967 0.02189 0.39246 35 O 0.00826 -0.05082 -0.08394 36 O 0.00097 -0.04153 -0.05783 37 O 0.05515 0.00355 0.08882 38 O 0.00539 0.04606 -0.03545 39 O 0.00770 0.00914 0.05058 40 O -0.03884 -0.01161 0.04293 41 O 0.05449 0.07649 -0.03067 42 O -0.02854 0.02198 0.04848 43 O 0.04127 -0.02952 -0.05264 44 O -0.00077 0.00205 1.48166 45 O -0.00168 -0.01046 1.40760 46 O -0.00148 0.01631 1.41147 47 Ru 0.00011 -0.00407 1.63414 48 Ru 0.00646 0.08718 -2.42280 49 Ru 0.01833 -0.00262 -0.02718 50 Ru -0.00919 0.15096 -0.29596 51 Ru -0.03382 0.03786 0.03905 52 Ru -0.04045 0.04689 0.02360 53 Ru -0.02330 -0.03361 -0.02646 54 Ru -0.01798 -0.04919 0.02858 55 Ru 0.00023 -0.00675 1.65316 56 Ru 0.00591 -0.00862 -2.37928 57 Ru 0.00553 -0.14195 0.34860 58 Ru -0.00671 -0.02298 -0.26610 59 Ru -0.02320 0.02165 -0.09146 60 Ru -0.01035 -0.04816 -0.00380 61 Ru 0.00047 0.00589 1.64279 62 Ru 0.00655 -0.08097 -2.42271 63 Ru 0.00805 0.06585 0.31399 64 Ru -0.01187 -0.13360 -0.38213 65 Ru -0.01027 0.02046 -0.02119 66 Ru -0.01248 -0.07235 0.06553 67 Ru -0.00038 0.00187 -0.03012 68 O -0.02942 0.03689 0.02856 69 O -0.02755 -0.08912 -0.00627 70 Ti -0.01028 0.02108 -0.08533 71 Ti -0.02824 -0.02352 -0.04269 72 Ti -0.05069 0.05291 0.00987 73 O -0.02358 -0.00656 0.09205 74 O -0.12721 0.01382 0.12472 75 O -0.00555 -0.04050 -0.00955 76 H -0.08412 -0.07751 -0.02840 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.213104 -0.006469 20.129931 ( 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 0.035133 -0.039998 23.378484 ( 0.0000, 0.0000, 0.0000) 9 O 3.206955 -0.031330 22.790484 ( 0.0000, 0.0000, 0.0000) 10 O 1.252866 1.523138 21.409065 ( 0.0000, 0.0000, 0.0000) 11 O 5.182691 1.523012 21.429965 ( 0.0000, 0.0000, 0.0000) 12 O 0.006646 -0.093502 25.722578 ( 0.0000, 0.0000, 0.0000) 13 O 4.468730 1.477012 24.733331 ( 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 3.204122 3.091986 20.172527 ( 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 0.027577 3.008027 23.431221 ( 0.0000, 0.0000, 0.0000) 23 O 3.203292 3.074969 22.545279 ( 0.0000, 0.0000, 0.0000) 24 O 1.239798 4.644710 21.426889 ( 0.0000, 0.0000, 0.0000) 25 O 5.178458 4.639864 21.435141 ( 0.0000, 0.0000, 0.0000) 26 O 0.020876 2.889255 26.065525 ( 0.0000, 0.0000, 0.0000) 27 O 4.522211 4.608547 24.808658 ( 0.0000, 0.0000, 0.0000) 28 O 1.898970 4.611850 24.870324 ( 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 3.205663 6.196128 20.171137 ( 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 0.019146 6.358629 23.319361 ( 0.0000, 0.0000, 0.0000) 38 O 3.206019 6.211131 22.563870 ( 0.0000, 0.0000, 0.0000) 39 O 1.266760 7.773424 21.373574 ( 0.0000, 0.0000, 0.0000) 40 O 5.157276 7.778881 21.385034 ( 0.0000, 0.0000, 0.0000) 41 O 0.063026 6.234719 26.049113 ( 0.0000, 0.0000, 0.0000) 42 O 4.452848 7.714132 24.698316 ( 0.0000, 0.0000, 0.0000) 43 O 1.985252 7.717343 24.772367 ( 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 0.019691 -0.024789 21.399212 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219378 1.479787 21.475281 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.226150 -0.070394 24.992204 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.022640 1.457635 24.688243 ( 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 0.017575 3.085265 21.454709 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210221 4.647557 21.446412 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012732 6.214361 21.440483 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.214189 7.801562 21.460776 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.016960 7.701307 24.658501 ( 0.0000, 0.0000, 0.0000) 68 O 3.280395 -0.068361 26.664957 ( 0.0000, 0.0000, 0.0000) 69 O 1.982272 1.473386 24.767619 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.220137 6.095452 25.168599 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.218406 3.088349 25.227728 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.011801 4.336119 25.059018 ( 0.0000, 0.0000, 0.0000) 73 O 3.263666 2.957102 26.858140 ( 0.0000, 0.0000, 0.0000) 74 O 3.445083 6.271261 26.811063 ( 0.0000, 0.0000, 0.0000) 75 O -0.369100 6.447774 27.386093 ( 0.0000, 0.0000, 0.0000) 76 H -1.381393 6.455309 27.298552 ( 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 15:36:27 -2.46 +inf -551.604742 4 1 iter: 2 15:37:29 -2.37 -2.57 -561.581042 3 1 iter: 3 15:38:31 -2.62 -1.60 -551.494506 4 1 iter: 4 15:39:33 -3.22 -2.98 -551.483273 3 1 iter: 5 15:40:34 -3.76 -3.38 -551.483484 3 1 iter: 6 15:41:36 -4.10 -3.33 -551.482237 3 1 iter: 7 15:42:37 -4.45 -3.47 -551.479425 3 1 iter: 8 15:43:38 -4.57 -3.46 -551.484487 3 1 iter: 9 15:44:40 -4.81 -3.30 -551.478871 3 1 iter: 10 15:45:41 -4.85 -3.72 -551.478426 3 1 iter: 11 15:46:43 -5.14 -3.91 -551.478696 3 1 iter: 12 15:47:44 -5.49 -3.89 -551.479537 3 1 iter: 13 15:48:45 -5.77 -3.85 -551.478265 3 1 iter: 14 15:49:47 -6.18 -3.99 -551.478802 2 1 iter: 15 15:50:49 -6.24 -4.14 -551.478565 2 1 iter: 16 15:51:50 -6.27 -4.29 -551.478577 2 1 iter: 17 15:52:52 -6.37 -4.35 -551.478643 2 1 iter: 18 15:53:53 -6.43 -4.44 -551.478874 2 1 iter: 19 15:54:54 -6.69 -4.29 -551.478383 2 1 iter: 20 15:55:56 -6.73 -4.18 -551.478609 2 1 iter: 21 15:56:57 -6.81 -4.62 -551.478578 2 1 iter: 22 15:57:59 -7.01 -4.78 -551.478571 2 1 iter: 23 15:59:01 -7.16 -4.88 -551.478555 2 1 iter: 24 16:00:02 -7.37 -4.92 -551.478644 2 1 iter: 25 16:01:04 -7.67 -4.66 -551.478440 2 1 Converged after 25 iterations. Dipole moment: (-65.578593, -22.511910, -0.668071) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.473604 Potential: -612.187081 External: +0.000000 XC: -410.205899 Entropy (-ST): -1.540092 Local: +26.210983 -------------------------- Free energy: -552.248486 Extrapolated: -551.478440 Dipole-layer corrected work functions: 5.685165, 7.712034 eV Fermi level: -6.69860 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.81100 0.50316 0 341 -6.79454 0.48200 0 342 -6.66539 0.27848 0 343 -6.65650 0.26418 1 340 -6.80826 0.49975 1 341 -6.77279 0.45162 1 342 -6.71018 0.35262 1 343 -6.67136 0.28821 No gap Forces in eV/Ang: 0 O 0.00136 -0.00009 -0.30179 1 O -0.00672 -0.00307 0.47872 2 O -0.45889 -0.00715 -0.66033 3 O 0.45715 -0.00677 -0.66190 4 O -0.02770 0.00160 0.03202 5 O 0.01991 0.02734 0.11539 6 O 0.00631 0.02801 -0.09558 7 O 0.00030 0.02046 -0.07468 8 O 0.01609 0.02374 -0.01424 9 O -0.03437 -0.00160 0.02541 10 O -0.02353 0.04670 0.08047 11 O -0.06606 0.05207 0.02016 12 O 0.03830 -0.02186 -0.03684 13 O -0.05409 -0.03748 0.05314 14 O -0.00076 -0.01821 -0.36122 15 O -0.00208 0.00785 0.53188 16 O -0.44905 0.00010 -0.64839 17 O 0.44732 -0.00020 -0.65012 18 O 0.03894 0.00280 -0.01877 19 O 0.02174 -0.11908 0.57490 20 O -0.04739 -0.01581 -0.04593 21 O 0.05389 -0.01568 -0.02418 22 O 0.02307 0.01979 0.01295 23 O 0.01289 -0.04017 -0.00032 24 O -0.01243 -0.01465 0.06384 25 O 0.03694 0.01047 0.07209 26 O -0.04585 0.07034 0.02838 27 O 0.05025 0.06995 0.03422 28 O 0.11228 0.07935 0.09108 29 O -0.00028 0.00414 -0.34370 30 O -0.00232 0.00668 0.52741 31 O -0.45862 0.00592 -0.66205 32 O 0.45578 0.00598 -0.66342 33 O 0.00582 -0.00275 -0.03332 34 O 0.01102 0.02098 0.38981 35 O 0.00860 -0.04972 -0.08508 36 O 0.00030 -0.04012 -0.05908 37 O 0.05802 -0.01613 0.06703 38 O -0.00269 0.04444 -0.03655 39 O -0.00382 0.01970 0.04005 40 O -0.01050 -0.00057 0.04296 41 O 0.03755 0.05669 -0.04138 42 O -0.04094 0.01035 0.03395 43 O 0.02844 -0.00249 -0.05042 44 O -0.00077 0.00155 1.48099 45 O -0.00165 -0.01077 1.40681 46 O -0.00135 0.01648 1.41080 47 Ru 0.00018 -0.00401 1.63387 48 Ru 0.00649 0.08755 -2.42672 49 Ru 0.01635 -0.00063 -0.02630 50 Ru -0.00919 0.15255 -0.29636 51 Ru -0.02453 0.04555 0.05265 52 Ru -0.06126 0.02755 0.00379 53 Ru 0.00043 -0.00815 -0.04353 54 Ru -0.00651 -0.03661 -0.00074 55 Ru 0.00023 -0.00677 1.65274 56 Ru 0.00582 -0.00887 -2.38346 57 Ru 0.00427 -0.14463 0.33387 58 Ru -0.00613 -0.02572 -0.26724 59 Ru -0.02055 0.02230 -0.10296 60 Ru -0.01233 -0.05202 0.01976 61 Ru 0.00051 0.00595 1.64264 62 Ru 0.00650 -0.08096 -2.42676 63 Ru 0.00685 0.06940 0.30360 64 Ru -0.01181 -0.13116 -0.38496 65 Ru -0.00844 0.02148 -0.01437 66 Ru -0.01893 -0.07968 0.03482 67 Ru -0.02765 -0.01264 -0.01260 68 O -0.03363 0.00100 0.05771 69 O -0.04824 -0.08730 0.02558 70 Ti -0.04573 0.00814 -0.02934 71 Ti -0.08165 -0.02370 -0.02743 72 Ti -0.03672 0.04661 0.02014 73 O -0.02806 -0.01844 0.06484 74 O -0.10191 0.03538 0.05516 75 O -0.01804 -0.02624 -0.03367 76 H -0.08516 -0.07555 0.00586 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.212184 -0.004847 20.130550 ( 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 0.032009 -0.039764 23.378984 ( 0.0000, 0.0000, 0.0000) 9 O 3.206676 -0.033335 22.788079 ( 0.0000, 0.0000, 0.0000) 10 O 1.252642 1.524430 21.413341 ( 0.0000, 0.0000, 0.0000) 11 O 5.182510 1.524981 21.431648 ( 0.0000, 0.0000, 0.0000) 12 O 0.005571 -0.093449 25.719081 ( 0.0000, 0.0000, 0.0000) 13 O 4.467414 1.476902 24.734528 ( 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 3.204644 3.092064 20.170568 ( 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 0.025786 3.010037 23.430601 ( 0.0000, 0.0000, 0.0000) 23 O 3.205030 3.074727 22.541715 ( 0.0000, 0.0000, 0.0000) 24 O 1.239920 4.645451 21.427028 ( 0.0000, 0.0000, 0.0000) 25 O 5.179542 4.641027 21.436860 ( 0.0000, 0.0000, 0.0000) 26 O 0.021515 2.891473 26.064337 ( 0.0000, 0.0000, 0.0000) 27 O 4.522242 4.613791 24.813210 ( 0.0000, 0.0000, 0.0000) 28 O 1.898478 4.613191 24.870413 ( 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 3.205473 6.197218 20.169561 ( 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 0.019794 6.360228 23.321105 ( 0.0000, 0.0000, 0.0000) 38 O 3.207630 6.211059 22.564283 ( 0.0000, 0.0000, 0.0000) 39 O 1.267730 7.773541 21.376228 ( 0.0000, 0.0000, 0.0000) 40 O 5.155467 7.777976 21.384878 ( 0.0000, 0.0000, 0.0000) 41 O 0.073940 6.236633 26.052580 ( 0.0000, 0.0000, 0.0000) 42 O 4.452585 7.714265 24.703611 ( 0.0000, 0.0000, 0.0000) 43 O 1.987046 7.715554 24.768423 ( 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 0.018921 -0.024351 21.399898 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219842 1.481090 21.474678 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224539 -0.071434 24.989816 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.021623 1.457693 24.687739 ( 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 0.017719 3.086346 21.454248 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210692 4.647874 21.444019 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012719 6.215542 21.439778 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.214077 7.800311 21.461926 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.017830 7.700767 24.658274 ( 0.0000, 0.0000, 0.0000) 68 O 3.279008 -0.061757 26.662593 ( 0.0000, 0.0000, 0.0000) 69 O 1.982152 1.472742 24.762246 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.219368 6.096064 25.167172 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.220878 3.087946 25.229876 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.011724 4.338702 25.058206 ( 0.0000, 0.0000, 0.0000) 73 O 3.259910 2.953856 26.860649 ( 0.0000, 0.0000, 0.0000) 74 O 3.435677 6.266006 26.813891 ( 0.0000, 0.0000, 0.0000) 75 O -0.394817 6.442385 27.378741 ( 0.0000, 0.0000, 0.0000) 76 H -1.408047 6.448338 27.269553 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:03:16 -2.41 +inf -552.086234 4 1 iter: 2 16:04:17 -1.75 -2.22 -596.815286 36 1 iter: 3 16:05:19 -2.02 -1.38 -551.747110 33 1 iter: 4 16:06:20 -2.59 -2.42 -551.501663 3 1 iter: 5 16:07:21 -3.20 -2.91 -551.491843 3 1 iter: 6 16:08:22 -3.55 -3.19 -551.488086 3 1 iter: 7 16:09:24 -4.00 -3.40 -551.485563 3 1 iter: 8 16:10:25 -4.29 -3.47 -551.483355 2 1 iter: 9 16:11:26 -4.57 -3.57 -551.483273 2 1 iter: 10 16:12:27 -4.95 -3.68 -551.483785 2 1 iter: 11 16:13:28 -4.76 -3.35 -551.495518 3 1 iter: 12 16:14:30 -4.93 -3.12 -551.483226 3 1 iter: 13 16:15:31 -5.26 -3.81 -551.484449 3 1 iter: 14 16:16:32 -5.82 -3.73 -551.483841 2 1 iter: 15 16:17:33 -6.04 -3.84 -551.483280 2 1 iter: 16 16:18:35 -6.07 -4.15 -551.482943 2 1 iter: 17 16:19:36 -6.66 -4.27 -551.483174 2 1 iter: 18 16:20:37 -6.53 -4.38 -551.483097 2 1 iter: 19 16:21:38 -6.52 -4.47 -551.483240 2 1 iter: 20 16:22:39 -6.82 -4.61 -551.483082 2 1 iter: 21 16:23:41 -7.06 -4.43 -551.483301 2 1 iter: 22 16:24:42 -7.36 -4.50 -551.483071 2 1 iter: 23 16:25:43 -7.35 -4.54 -551.483161 2 1 iter: 24 16:26:44 -7.47 -4.91 -551.483158 2 1 Converged after 24 iterations. Dipole moment: (-66.217935, -23.051608, -0.675545) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.890531 Potential: -612.537781 External: +0.000000 XC: -410.261195 Entropy (-ST): -1.539389 Local: +26.194982 -------------------------- Free energy: -552.252852 Extrapolated: -551.483158 Dipole-layer corrected work functions: 5.684433, 7.733978 eV Fermi level: -6.70921 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.82332 0.50526 0 341 -6.80546 0.48243 0 342 -6.67624 0.27889 0 343 -6.66778 0.26527 1 340 -6.81825 0.49898 1 341 -6.78295 0.45097 1 342 -6.72106 0.35308 1 343 -6.68236 0.28887 No gap Forces in eV/Ang: 0 O 0.00145 -0.00066 -0.30005 1 O -0.00602 -0.00315 0.47932 2 O -0.45815 -0.00740 -0.65941 3 O 0.45640 -0.00702 -0.66095 4 O -0.02549 -0.00529 0.02563 5 O 0.02167 0.02922 0.13123 6 O 0.00695 0.02643 -0.09639 7 O -0.00069 0.02019 -0.07562 8 O 0.02360 0.02265 -0.04237 9 O -0.01620 0.02388 0.05060 10 O -0.03823 0.03429 0.06043 11 O -0.05831 0.03324 0.00304 12 O 0.05944 -0.02881 -0.00126 13 O -0.04835 -0.02263 0.03345 14 O -0.00101 -0.01681 -0.35932 15 O -0.00234 0.00793 0.53114 16 O -0.44832 0.00034 -0.64751 17 O 0.44657 0.00011 -0.64932 18 O 0.03273 0.00729 -0.00120 19 O 0.02343 -0.11736 0.57696 20 O -0.04693 -0.01461 -0.04558 21 O 0.05374 -0.01527 -0.02406 22 O 0.02282 0.02865 0.03977 23 O 0.01133 -0.00995 0.02328 24 O -0.01318 -0.01597 0.05744 25 O 0.02417 0.00292 0.04259 26 O -0.05097 0.05293 0.01649 27 O 0.05841 0.03925 0.03024 28 O 0.13053 0.06967 0.07532 29 O -0.00042 0.00390 -0.34177 30 O -0.00218 0.00713 0.52623 31 O -0.45804 0.00590 -0.66117 32 O 0.45504 0.00594 -0.66247 33 O 0.00508 -0.01311 -0.01338 34 O 0.01217 0.02192 0.39158 35 O 0.00831 -0.04728 -0.08386 36 O -0.00010 -0.03829 -0.05855 37 O 0.04313 -0.03389 0.03086 38 O -0.01159 0.02631 -0.02930 39 O -0.01887 0.03017 0.02362 40 O 0.01849 0.01392 0.03717 41 O -0.04159 0.07049 -0.01957 42 O -0.04142 -0.01181 0.03477 43 O 0.00341 0.02873 -0.05367 44 O -0.00084 0.00076 1.48262 45 O -0.00150 -0.01126 1.40891 46 O -0.00121 0.01717 1.41286 47 Ru 0.00024 -0.00429 1.63328 48 Ru 0.00638 0.08699 -2.42157 49 Ru 0.01420 0.00067 -0.01419 50 Ru -0.00933 0.14878 -0.29540 51 Ru -0.01668 0.04268 0.05617 52 Ru -0.07341 -0.01107 -0.00827 53 Ru 0.02185 0.01585 -0.01789 54 Ru -0.00005 0.00070 -0.02301 55 Ru 0.00020 -0.00666 1.65247 56 Ru 0.00576 -0.00864 -2.37909 57 Ru 0.00498 -0.14601 0.31884 58 Ru -0.00557 -0.02593 -0.26866 59 Ru -0.01899 0.01743 -0.07662 60 Ru -0.00999 -0.03960 0.05376 61 Ru 0.00048 0.00625 1.64244 62 Ru 0.00641 -0.08077 -2.42261 63 Ru 0.00609 0.07239 0.29385 64 Ru -0.01119 -0.12737 -0.38397 65 Ru -0.00278 0.02173 0.00730 66 Ru -0.02384 -0.05637 -0.00627 67 Ru -0.04753 -0.03123 0.01416 68 O -0.03667 -0.05214 0.05769 69 O -0.05801 -0.06549 0.04714 70 Ti -0.07293 -0.00313 0.02832 71 Ti -0.11952 -0.01387 -0.00265 72 Ti -0.01112 0.02996 0.02010 73 O -0.03306 -0.02358 0.03182 74 O -0.10869 0.04841 -0.01075 75 O 0.04722 -0.01696 -0.03601 76 H -0.08875 -0.07919 0.02036 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.210887 -0.004417 20.132085 ( 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 0.031714 -0.039150 23.378719 ( 0.0000, 0.0000, 0.0000) 9 O 3.204870 -0.034526 22.787554 ( 0.0000, 0.0000, 0.0000) 10 O 1.251618 1.526984 21.417424 ( 0.0000, 0.0000, 0.0000) 11 O 5.180056 1.527711 21.433218 ( 0.0000, 0.0000, 0.0000) 12 O 0.005983 -0.094177 25.715951 ( 0.0000, 0.0000, 0.0000) 13 O 4.465441 1.474812 24.736901 ( 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 3.206040 3.092238 20.169405 ( 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 0.025681 3.011102 23.430575 ( 0.0000, 0.0000, 0.0000) 23 O 3.206129 3.073383 22.541303 ( 0.0000, 0.0000, 0.0000) 24 O 1.239287 4.645502 21.429575 ( 0.0000, 0.0000, 0.0000) 25 O 5.180996 4.642128 21.440178 ( 0.0000, 0.0000, 0.0000) 26 O 0.019819 2.894034 26.064743 ( 0.0000, 0.0000, 0.0000) 27 O 4.524244 4.617633 24.816591 ( 0.0000, 0.0000, 0.0000) 28 O 1.901760 4.615293 24.873698 ( 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 3.205562 6.196893 20.168268 ( 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 0.022137 6.360032 23.323667 ( 0.0000, 0.0000, 0.0000) 38 O 3.208018 6.211667 22.563791 ( 0.0000, 0.0000, 0.0000) 39 O 1.267817 7.774215 21.378404 ( 0.0000, 0.0000, 0.0000) 40 O 5.154110 7.777631 21.387355 ( 0.0000, 0.0000, 0.0000) 41 O 0.076075 6.239190 26.052070 ( 0.0000, 0.0000, 0.0000) 42 O 4.451398 7.714945 24.706630 ( 0.0000, 0.0000, 0.0000) 43 O 1.988313 7.714562 24.764557 ( 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 0.017516 -0.022694 21.401339 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.218088 1.481675 21.475185 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223287 -0.073053 24.989892 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.020753 1.457619 24.687877 ( 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 0.016874 3.087544 21.451894 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210691 4.646697 21.444101 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012680 6.216848 21.439771 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.213212 7.798147 21.463647 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.017815 7.700373 24.657296 ( 0.0000, 0.0000, 0.0000) 68 O 3.277785 -0.060330 26.662949 ( 0.0000, 0.0000, 0.0000) 69 O 1.980607 1.469874 24.762312 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.218230 6.096839 25.166860 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.220356 3.086927 25.230861 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.010911 4.341168 25.059106 ( 0.0000, 0.0000, 0.0000) 73 O 3.257324 2.952780 26.862341 ( 0.0000, 0.0000, 0.0000) 74 O 3.428996 6.266450 26.815541 ( 0.0000, 0.0000, 0.0000) 75 O -0.401002 6.440022 27.376149 ( 0.0000, 0.0000, 0.0000) 76 H -1.416562 6.443604 27.263415 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:28:57 -3.01 +inf -551.493053 3 1 iter: 2 16:29:58 -3.75 -3.24 -551.509539 3 1 iter: 3 16:30:59 -4.10 -2.96 -551.511115 2 1 iter: 4 16:32:01 -4.36 -2.86 -551.492397 3 1 iter: 5 16:33:02 -4.88 -3.35 -551.488688 3 1 iter: 6 16:34:03 -4.95 -3.70 -551.488396 2 1 iter: 7 16:35:04 -5.19 -3.79 -551.488151 2 1 iter: 8 16:36:05 -5.44 -3.90 -551.488084 3 1 iter: 9 16:37:07 -5.39 -3.91 -551.487811 3 1 iter: 10 16:38:08 -5.41 -3.64 -551.493312 3 1 iter: 11 16:39:09 -5.32 -3.35 -551.487921 3 1 iter: 12 16:40:11 -5.97 -4.05 -551.488030 2 1 iter: 13 16:41:12 -6.29 -4.31 -551.488001 2 1 iter: 14 16:42:13 -6.68 -4.31 -551.488044 2 1 iter: 15 16:43:14 -6.75 -4.44 -551.488080 2 1 iter: 16 16:44:15 -6.67 -4.51 -551.488367 2 1 iter: 17 16:45:17 -6.87 -4.27 -551.487924 2 1 iter: 18 16:46:18 -6.86 -4.29 -551.488174 2 1 iter: 19 16:47:20 -6.96 -4.65 -551.488142 2 1 iter: 20 16:48:21 -7.23 -4.82 -551.488169 2 1 iter: 21 16:49:22 -7.78 -4.75 -551.488166 2 1 Converged after 21 iterations. Dipole moment: (-66.300867, -23.111821, -0.677433) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.924340 Potential: -612.571031 External: +0.000000 XC: -410.266802 Entropy (-ST): -1.538733 Local: +26.194694 -------------------------- Free energy: -552.257533 Extrapolated: -551.488166 Dipole-layer corrected work functions: 5.684265, 7.739539 eV Fermi level: -6.71190 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.82692 0.50636 0 341 -6.80811 0.48236 0 342 -6.67904 0.27905 0 343 -6.67095 0.26602 1 340 -6.82023 0.49808 1 341 -6.78496 0.44996 1 342 -6.72361 0.35282 1 343 -6.68513 0.28897 No gap Forces in eV/Ang: 0 O 0.00161 0.00029 -0.29875 1 O -0.00542 -0.00223 0.48058 2 O -0.45815 -0.00700 -0.65936 3 O 0.45645 -0.00671 -0.66090 4 O -0.02004 -0.01191 0.00747 5 O 0.01956 0.03502 0.14913 6 O 0.00652 0.02399 -0.09711 7 O -0.00036 0.01957 -0.07592 8 O 0.01700 0.02604 -0.04647 9 O -0.00440 0.04019 0.05898 10 O -0.04675 0.01579 0.02537 11 O -0.03483 0.00713 -0.01990 12 O 0.05717 -0.01857 0.03087 13 O -0.02953 0.00119 0.01239 14 O -0.00115 -0.01480 -0.35986 15 O -0.00324 0.00757 0.53110 16 O -0.44823 0.00009 -0.64760 17 O 0.44655 -0.00007 -0.64951 18 O 0.01433 0.01214 0.02623 19 O 0.02172 -0.11224 0.57394 20 O -0.04574 -0.01450 -0.04736 21 O 0.05305 -0.01583 -0.02533 22 O 0.01754 0.03127 0.05824 23 O 0.00343 0.01978 0.04484 24 O -0.01253 -0.00983 0.03748 25 O 0.00139 -0.00035 0.00698 26 O -0.05497 0.04425 0.00539 27 O 0.03944 -0.00417 0.02393 28 O 0.09900 0.04797 0.06313 29 O -0.00066 0.00370 -0.34073 30 O -0.00235 0.00753 0.52573 31 O -0.45812 0.00578 -0.66115 32 O 0.45519 0.00590 -0.66235 33 O 0.00042 -0.02382 0.01617 34 O 0.01066 0.02405 0.39729 35 O 0.00733 -0.04490 -0.08329 36 O 0.00009 -0.03736 -0.05966 37 O 0.01541 -0.04789 -0.01233 38 O -0.01842 -0.00541 -0.00985 39 O -0.03494 0.03525 0.01012 40 O 0.04159 0.02575 0.02407 41 O -0.04592 0.05689 0.00966 42 O -0.01742 -0.02514 0.02216 43 O -0.02238 0.04209 -0.05198 44 O -0.00099 0.00129 1.48323 45 O -0.00126 -0.01163 1.40980 46 O -0.00117 0.01694 1.41399 47 Ru 0.00024 -0.00377 1.63310 48 Ru 0.00608 0.08727 -2.41983 49 Ru 0.01280 0.00095 0.00490 50 Ru -0.00933 0.13860 -0.30056 51 Ru -0.01084 0.02761 0.04213 52 Ru -0.06184 -0.04371 -0.01666 53 Ru 0.02762 0.03082 0.00724 54 Ru -0.00474 0.03283 -0.03560 55 Ru 0.00011 -0.00627 1.65297 56 Ru 0.00569 -0.00895 -2.37886 57 Ru 0.00900 -0.14435 0.30965 58 Ru -0.00529 -0.02157 -0.27413 59 Ru -0.01712 0.01122 -0.00283 60 Ru -0.00189 -0.01130 0.05626 61 Ru 0.00033 0.00544 1.64253 62 Ru 0.00626 -0.08113 -2.42058 63 Ru 0.00644 0.07028 0.28916 64 Ru -0.00962 -0.12463 -0.38289 65 Ru 0.00428 0.01447 0.03324 66 Ru -0.02474 -0.00315 -0.04484 67 Ru -0.04834 -0.02222 0.03737 68 O -0.04158 -0.07574 0.04841 69 O -0.04062 -0.03341 0.05467 70 Ti -0.06946 -0.00982 0.06970 71 Ti -0.11656 0.00163 0.04053 72 Ti 0.02389 0.02056 0.00409 73 O -0.03204 -0.01432 -0.00497 74 O -0.10748 0.05373 -0.03197 75 O 0.01161 -0.00941 -0.04179 76 H -0.03585 -0.07645 0.02912 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.208822 -0.004823 20.134188 ( 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 0.032888 -0.037572 23.377452 ( 0.0000, 0.0000, 0.0000) 9 O 3.201522 -0.035128 22.788934 ( 0.0000, 0.0000, 0.0000) 10 O 1.249055 1.530612 21.422296 ( 0.0000, 0.0000, 0.0000) 11 O 5.175469 1.531112 21.434544 ( 0.0000, 0.0000, 0.0000) 12 O 0.007897 -0.095347 25.713238 ( 0.0000, 0.0000, 0.0000) 13 O 4.462253 1.471007 24.740612 ( 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 3.208197 3.092763 20.169192 ( 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 0.026801 3.011838 23.431834 ( 0.0000, 0.0000, 0.0000) 23 O 3.206874 3.071343 22.543318 ( 0.0000, 0.0000, 0.0000) 24 O 1.238035 4.644965 21.434427 ( 0.0000, 0.0000, 0.0000) 25 O 5.182617 4.643531 21.445715 ( 0.0000, 0.0000, 0.0000) 26 O 0.015091 2.898671 26.066094 ( 0.0000, 0.0000, 0.0000) 27 O 4.527502 4.620825 24.818700 ( 0.0000, 0.0000, 0.0000) 28 O 1.908255 4.618407 24.880516 ( 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 3.205777 6.195040 20.167373 ( 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 0.026168 6.357801 23.326953 ( 0.0000, 0.0000, 0.0000) 38 O 3.207360 6.212387 22.562432 ( 0.0000, 0.0000, 0.0000) 39 O 1.266516 7.775849 21.381220 ( 0.0000, 0.0000, 0.0000) 40 O 5.153476 7.777879 21.392377 ( 0.0000, 0.0000, 0.0000) 41 O 0.074070 6.242664 26.048957 ( 0.0000, 0.0000, 0.0000) 42 O 4.449753 7.715488 24.708292 ( 0.0000, 0.0000, 0.0000) 43 O 1.989145 7.713697 24.758963 ( 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 0.015140 -0.019833 21.403834 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.213867 1.481134 21.476267 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222395 -0.075403 24.991846 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.019557 1.457732 24.688330 ( 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 0.014937 3.089133 21.449189 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210406 4.644335 21.446191 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012623 6.218405 21.441027 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211289 7.795282 21.465207 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.016910 7.700123 24.656253 ( 0.0000, 0.0000, 0.0000) 68 O 3.276274 -0.064010 26.665604 ( 0.0000, 0.0000, 0.0000) 69 O 1.977725 1.464481 24.766781 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.216463 6.097264 25.166955 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.216859 3.085665 25.231263 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.010151 4.344372 25.060387 ( 0.0000, 0.0000, 0.0000) 73 O 3.255267 2.953458 26.863049 ( 0.0000, 0.0000, 0.0000) 74 O 3.421169 6.271117 26.816355 ( 0.0000, 0.0000, 0.0000) 75 O -0.397153 6.439335 27.375990 ( 0.0000, 0.0000, 0.0000) 76 H -1.415493 6.438785 27.271997 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:51:34 -2.69 +inf -551.552861 3 1 iter: 2 16:52:36 -2.59 -2.67 -556.692655 3 1 iter: 3 16:53:38 -2.81 -1.74 -551.531906 3 1 iter: 4 16:54:39 -3.64 -2.82 -551.499270 3 1 iter: 5 16:55:41 -4.16 -3.35 -551.494832 3 1 iter: 6 16:56:42 -4.49 -3.49 -551.493425 3 1 iter: 7 16:57:43 -4.90 -3.59 -551.494040 2 1 iter: 8 16:58:44 -5.06 -3.60 -551.492603 2 1 iter: 9 16:59:46 -5.33 -3.64 -551.492980 2 1 iter: 10 17:00:47 -5.39 -3.77 -551.493735 3 1 iter: 11 17:01:48 -5.47 -3.69 -551.492282 3 1 iter: 12 17:02:50 -5.71 -3.83 -551.492366 2 1 iter: 13 17:03:51 -5.92 -3.97 -551.492720 2 1 iter: 14 17:04:52 -6.23 -4.17 -551.492455 2 1 iter: 15 17:05:53 -6.63 -4.18 -551.492526 2 1 iter: 16 17:06:54 -6.69 -4.25 -551.492931 2 1 iter: 17 17:07:56 -6.83 -4.16 -551.492630 2 1 iter: 18 17:08:57 -6.61 -4.45 -551.492657 2 1 iter: 19 17:09:58 -6.75 -4.54 -551.492837 2 1 iter: 20 17:10:59 -6.90 -4.38 -551.492745 2 1 iter: 21 17:12:01 -7.06 -4.56 -551.492692 2 1 iter: 22 17:13:02 -7.38 -4.75 -551.492766 2 1 iter: 23 17:14:03 -7.43 -4.59 -551.492645 2 1 Converged after 23 iterations. Dipole moment: (-66.049404, -22.779790, -0.675938) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.859619 Potential: -612.529307 External: +0.000000 XC: -410.249021 Entropy (-ST): -1.538147 Local: +26.195138 -------------------------- Free energy: -552.261718 Extrapolated: -551.492645 Dipole-layer corrected work functions: 5.684746, 7.735483 eV Fermi level: -6.71011 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.82569 0.50704 0 341 -6.80590 0.48180 0 342 -6.67703 0.27868 0 343 -6.66903 0.26581 1 340 -6.81780 0.49727 1 341 -6.78235 0.44876 1 342 -6.72122 0.35182 1 343 -6.68290 0.28826 No gap Forces in eV/Ang: 0 O 0.00178 0.00198 -0.29825 1 O -0.00467 -0.00194 0.48190 2 O -0.45834 -0.00697 -0.65988 3 O 0.45672 -0.00688 -0.66138 4 O -0.01185 -0.01974 -0.02270 5 O 0.01422 0.04427 0.17691 6 O 0.00548 0.02032 -0.09641 7 O 0.00059 0.01949 -0.07392 8 O -0.00759 0.02828 -0.01972 9 O 0.01122 0.04731 0.03971 10 O -0.03585 -0.01771 -0.03875 11 O 0.01175 -0.02532 -0.04406 12 O 0.03318 0.00212 0.05223 13 O 0.02271 0.05472 -0.01930 14 O -0.00107 -0.01199 -0.36030 15 O -0.00476 0.00675 0.53278 16 O -0.44827 0.00020 -0.64829 17 O 0.44679 0.00010 -0.65029 18 O -0.01767 0.00885 0.04852 19 O 0.01734 -0.10392 0.57123 20 O -0.04391 -0.01511 -0.05077 21 O 0.05166 -0.01743 -0.02767 22 O 0.00625 0.03406 0.06467 23 O -0.01162 0.04156 0.06392 24 O -0.01001 0.00708 0.00202 25 O -0.02394 0.00242 -0.02513 26 O -0.03658 0.03162 -0.01892 27 O -0.00266 -0.05237 0.01897 28 O 0.00644 -0.00257 0.02675 29 O -0.00100 0.00401 -0.34035 30 O -0.00278 0.00931 0.52690 31 O -0.45822 0.00571 -0.66148 32 O 0.45555 0.00604 -0.66248 33 O -0.00731 -0.02889 0.05028 34 O 0.00754 0.02847 0.41283 35 O 0.00530 -0.04194 -0.08069 36 O 0.00097 -0.03745 -0.06023 37 O -0.02207 -0.04553 -0.05104 38 O -0.02154 -0.04672 0.01701 39 O -0.04773 0.03225 -0.00908 40 O 0.05462 0.03186 0.00244 41 O -0.05087 0.01921 0.04433 42 O 0.02936 -0.02999 0.00496 43 O -0.04291 0.04890 -0.02798 44 O -0.00120 0.00126 1.48139 45 O -0.00083 -0.01205 1.40892 46 O -0.00116 0.01775 1.41275 47 Ru 0.00021 -0.00418 1.63204 48 Ru 0.00551 0.08598 -2.42189 49 Ru 0.01206 -0.00044 0.02606 50 Ru -0.00903 0.12416 -0.30518 51 Ru -0.01006 0.00323 0.00262 52 Ru -0.02715 -0.05977 -0.00958 53 Ru 0.01200 0.03292 0.03905 54 Ru -0.01685 0.06654 -0.02633 55 Ru -0.00005 -0.00589 1.65279 56 Ru 0.00546 -0.00802 -2.38227 57 Ru 0.01513 -0.13981 0.30808 58 Ru -0.00431 -0.01399 -0.27896 59 Ru -0.01546 0.00062 0.08649 60 Ru 0.00772 0.02462 0.03955 61 Ru 0.00002 0.00558 1.64187 62 Ru 0.00597 -0.08137 -2.42385 63 Ru 0.00734 0.06477 0.28762 64 Ru -0.00716 -0.12378 -0.37866 65 Ru 0.01171 0.00163 0.05193 66 Ru -0.01560 0.07546 -0.06999 67 Ru -0.02877 0.00061 0.04306 68 O -0.05424 -0.07118 0.02583 69 O 0.00534 0.03255 0.04102 70 Ti -0.03370 -0.00498 0.10649 71 Ti -0.07240 0.02222 0.07294 72 Ti 0.04879 0.00932 -0.02152 73 O -0.03572 -0.01194 -0.02391 74 O -0.07348 0.05042 -0.03162 75 O -0.08199 -0.00275 -0.03485 76 H 0.03684 -0.07060 -0.00044 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.208179 -0.005030 20.134096 ( 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 0.032549 -0.036726 23.376847 ( 0.0000, 0.0000, 0.0000) 9 O 3.201294 -0.034494 22.789864 ( 0.0000, 0.0000, 0.0000) 10 O 1.247905 1.530859 21.422966 ( 0.0000, 0.0000, 0.0000) 11 O 5.174876 1.531279 21.434095 ( 0.0000, 0.0000, 0.0000) 12 O 0.008867 -0.095394 25.713552 ( 0.0000, 0.0000, 0.0000) 13 O 4.461768 1.471523 24.741061 ( 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 3.208341 3.093040 20.169767 ( 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 0.026972 3.012838 23.433221 ( 0.0000, 0.0000, 0.0000) 23 O 3.206949 3.071636 22.544126 ( 0.0000, 0.0000, 0.0000) 24 O 1.237757 4.644959 21.435217 ( 0.0000, 0.0000, 0.0000) 25 O 5.182581 4.643821 21.446448 ( 0.0000, 0.0000, 0.0000) 26 O 0.013676 2.900467 26.065783 ( 0.0000, 0.0000, 0.0000) 27 O 4.527925 4.620941 24.819392 ( 0.0000, 0.0000, 0.0000) 28 O 1.909535 4.619284 24.882406 ( 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 3.205691 6.194443 20.167836 ( 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 0.026536 6.356803 23.326945 ( 0.0000, 0.0000, 0.0000) 38 O 3.207015 6.211959 22.562201 ( 0.0000, 0.0000, 0.0000) 39 O 1.265500 7.776730 21.381913 ( 0.0000, 0.0000, 0.0000) 40 O 5.154290 7.778403 21.393023 ( 0.0000, 0.0000, 0.0000) 41 O 0.074554 6.243830 26.049472 ( 0.0000, 0.0000, 0.0000) 42 O 4.449846 7.714841 24.709081 ( 0.0000, 0.0000, 0.0000) 43 O 1.988800 7.714234 24.757334 ( 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 0.014526 -0.019250 21.404540 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.212579 1.480294 21.476138 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222538 -0.075187 24.992336 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.019060 1.458538 24.687959 ( 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 0.014367 3.089498 21.449936 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210450 4.644219 21.447084 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012718 6.218725 21.441950 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210700 7.795579 21.464295 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.016181 7.699957 24.656954 ( 0.0000, 0.0000, 0.0000) 68 O 3.274997 -0.065459 26.666303 ( 0.0000, 0.0000, 0.0000) 69 O 1.977210 1.463956 24.767533 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.215487 6.097099 25.167637 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.214846 3.085845 25.232121 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.010768 4.345281 25.059889 ( 0.0000, 0.0000, 0.0000) 73 O 3.254135 2.953058 26.863373 ( 0.0000, 0.0000, 0.0000) 74 O 3.417613 6.272210 26.816826 ( 0.0000, 0.0000, 0.0000) 75 O -0.400129 6.438571 27.374728 ( 0.0000, 0.0000, 0.0000) 76 H -1.417999 6.436097 27.270447 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:16:15 -3.61 +inf -551.503029 3 1 iter: 2 17:17:17 -3.66 -3.23 -551.862684 3 1 iter: 3 17:18:19 -3.92 -2.30 -551.495847 3 1 iter: 4 17:19:20 -4.48 -3.60 -551.495100 3 1 iter: 5 17:20:21 -5.27 -3.80 -551.494665 3 1 iter: 6 17:21:22 -5.40 -3.82 -551.495096 2 1 iter: 7 17:22:24 -5.72 -4.07 -551.494998 2 1 iter: 8 17:23:25 -5.93 -4.09 -551.495098 2 1 iter: 9 17:24:26 -6.15 -4.27 -551.495259 2 1 iter: 10 17:25:27 -6.17 -4.23 -551.495213 2 1 iter: 11 17:26:28 -6.49 -4.30 -551.494833 3 1 iter: 12 17:27:29 -6.63 -4.20 -551.495238 2 1 iter: 13 17:28:31 -7.03 -4.41 -551.495164 2 1 iter: 14 17:29:32 -7.31 -4.57 -551.495090 2 1 iter: 15 17:30:33 -7.33 -4.81 -551.495132 2 1 iter: 16 17:31:34 -7.52 -4.73 -551.495121 2 1 Converged after 16 iterations. Dipole moment: (-66.045997, -22.809469, -0.676484) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.851648 Potential: -612.516494 External: +0.000000 XC: -410.255403 Entropy (-ST): -1.537773 Local: +26.194013 -------------------------- Free energy: -552.264008 Extrapolated: -551.495121 Dipole-layer corrected work functions: 5.684457, 7.736852 eV Fermi level: -6.71065 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.82605 0.50682 0 341 -6.80669 0.48212 0 342 -6.67733 0.27831 0 343 -6.66925 0.26530 1 340 -6.81858 0.49757 1 341 -6.78309 0.44904 1 342 -6.72182 0.35193 1 343 -6.68352 0.28838 No gap Forces in eV/Ang: 0 O 0.00172 0.00293 -0.29833 1 O -0.00442 -0.00174 0.48199 2 O -0.45815 -0.00669 -0.65971 3 O 0.45653 -0.00664 -0.66118 4 O -0.00735 -0.01886 -0.02964 5 O 0.01329 0.04598 0.18308 6 O 0.00512 0.02032 -0.09463 7 O 0.00081 0.02075 -0.07199 8 O -0.01415 0.01908 0.00614 9 O 0.01494 0.03311 0.02024 10 O -0.01825 -0.01431 -0.04638 11 O 0.00996 -0.02243 -0.03557 12 O 0.01562 0.01745 0.03906 13 O 0.03163 0.05346 -0.01724 14 O -0.00089 -0.01200 -0.36025 15 O -0.00486 0.00660 0.53317 16 O -0.44809 -0.00007 -0.64800 17 O 0.44670 -0.00018 -0.65000 18 O -0.02352 0.00292 0.04078 19 O 0.01652 -0.10222 0.57694 20 O -0.04363 -0.01543 -0.05056 21 O 0.05102 -0.01800 -0.02750 22 O 0.00441 0.03606 0.03659 23 O -0.01763 0.02145 0.05333 24 O -0.00410 0.00723 -0.00277 25 O -0.02670 0.00317 -0.02733 26 O -0.01723 0.01337 -0.01337 27 O -0.01377 -0.04847 0.02512 28 O -0.02369 -0.01625 0.00658 29 O -0.00108 0.00369 -0.34017 30 O -0.00283 0.00902 0.52775 31 O -0.45793 0.00573 -0.66128 32 O 0.45533 0.00612 -0.66221 33 O -0.00748 -0.02037 0.04333 34 O 0.00779 0.02922 0.42138 35 O 0.00498 -0.04190 -0.07772 36 O 0.00102 -0.03856 -0.05850 37 O -0.03147 -0.02666 -0.02721 38 O -0.01807 -0.02835 0.01467 39 O -0.03355 0.02193 -0.01556 40 O 0.02667 0.02446 -0.00064 41 O -0.03863 0.00901 0.02730 42 O 0.02221 -0.02260 0.00745 43 O -0.03535 0.04290 -0.01457 44 O -0.00121 0.00188 1.48223 45 O -0.00069 -0.01198 1.40961 46 O -0.00116 0.01708 1.41352 47 Ru 0.00025 -0.00366 1.63230 48 Ru 0.00532 0.08638 -2.42017 49 Ru 0.01212 0.00039 0.02064 50 Ru -0.00879 0.12372 -0.30129 51 Ru -0.01254 0.00358 -0.01075 52 Ru -0.01378 -0.02933 0.01215 53 Ru 0.00505 0.01931 0.04645 54 Ru -0.01493 0.03809 0.00279 55 Ru -0.00010 -0.00596 1.65333 56 Ru 0.00527 -0.00847 -2.38017 57 Ru 0.01545 -0.13900 0.31511 58 Ru -0.00347 -0.01389 -0.27446 59 Ru -0.01447 -0.00014 0.07557 60 Ru 0.00401 0.01491 0.03160 61 Ru -0.00006 0.00513 1.64216 62 Ru 0.00590 -0.08122 -2.42106 63 Ru 0.00736 0.06353 0.29217 64 Ru -0.00705 -0.12489 -0.37474 65 Ru 0.00902 -0.00234 0.03250 66 Ru -0.00620 0.06555 -0.03456 67 Ru -0.01448 0.01184 0.01950 68 O -0.04558 -0.05778 0.01226 69 O 0.01045 0.04990 0.03342 70 Ti -0.01513 0.01130 0.08383 71 Ti -0.03933 0.01872 0.05618 72 Ti 0.02364 0.01387 -0.02056 73 O -0.03265 -0.00881 -0.00388 74 O -0.04643 0.04737 -0.02008 75 O -0.06815 0.00889 0.01301 76 H 0.02090 -0.06632 -0.01085 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.207209 -0.005604 20.132674 ( 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 0.030866 -0.035290 23.376676 ( 0.0000, 0.0000, 0.0000) 9 O 3.202575 -0.032321 22.791521 ( 0.0000, 0.0000, 0.0000) 10 O 1.246106 1.530267 21.422467 ( 0.0000, 0.0000, 0.0000) 11 O 5.174956 1.530474 21.432275 ( 0.0000, 0.0000, 0.0000) 12 O 0.010659 -0.094673 25.715482 ( 0.0000, 0.0000, 0.0000) 13 O 4.462221 1.475270 24.740849 ( 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 3.207531 3.093327 20.171438 ( 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 0.026921 3.016138 23.436110 ( 0.0000, 0.0000, 0.0000) 23 O 3.206620 3.072857 22.545634 ( 0.0000, 0.0000, 0.0000) 24 O 1.237431 4.645169 21.435244 ( 0.0000, 0.0000, 0.0000) 25 O 5.181768 4.643935 21.445582 ( 0.0000, 0.0000, 0.0000) 26 O 0.012155 2.902831 26.064338 ( 0.0000, 0.0000, 0.0000) 27 O 4.527915 4.619984 24.821350 ( 0.0000, 0.0000, 0.0000) 28 O 1.910036 4.620437 24.884086 ( 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 3.205223 6.193879 20.169569 ( 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 0.025201 6.355179 23.326169 ( 0.0000, 0.0000, 0.0000) 38 O 3.206289 6.210993 22.562272 ( 0.0000, 0.0000, 0.0000) 39 O 1.263533 7.778448 21.382157 ( 0.0000, 0.0000, 0.0000) 40 O 5.156107 7.779791 21.392269 ( 0.0000, 0.0000, 0.0000) 41 O 0.077042 6.246304 26.052867 ( 0.0000, 0.0000, 0.0000) 42 O 4.450580 7.712660 24.711548 ( 0.0000, 0.0000, 0.0000) 43 O 1.987409 7.717013 24.755279 ( 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 0.013645 -0.018689 21.405396 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210930 1.478868 21.475936 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223181 -0.073410 24.992949 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018018 1.460353 24.687398 ( 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 0.013477 3.089817 21.452841 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210609 4.644727 21.448832 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.013056 6.218979 21.443590 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210083 7.797809 21.461833 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.014547 7.699747 24.659122 ( 0.0000, 0.0000, 0.0000) 68 O 3.271606 -0.067759 26.666685 ( 0.0000, 0.0000, 0.0000) 69 O 1.977041 1.465763 24.767495 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.213070 6.097358 25.169823 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.210579 3.086604 25.234818 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.011921 4.347127 25.058256 ( 0.0000, 0.0000, 0.0000) 73 O 3.251121 2.951108 26.864929 ( 0.0000, 0.0000, 0.0000) 74 O 3.410768 6.273339 26.818057 ( 0.0000, 0.0000, 0.0000) 75 O -0.411822 6.436619 27.371794 ( 0.0000, 0.0000, 0.0000) 76 H -1.427940 6.429298 27.258980 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:33:46 -2.83 +inf -551.524728 3 1 iter: 2 17:34:48 -2.89 -2.82 -553.985894 3 1 iter: 3 17:35:49 -3.14 -1.91 -551.512039 3 1 iter: 4 17:36:51 -3.88 -3.06 -551.505038 3 1 iter: 5 17:37:52 -4.29 -3.30 -551.499364 3 1 iter: 6 17:38:53 -4.57 -3.63 -551.498691 3 1 iter: 7 17:39:54 -4.89 -3.64 -551.499297 3 1 iter: 8 17:40:55 -5.18 -3.79 -551.499054 2 1 iter: 9 17:41:57 -5.29 -3.88 -551.498664 2 1 iter: 10 17:42:58 -5.44 -3.84 -551.499616 2 1 iter: 11 17:43:59 -5.64 -3.83 -551.499416 3 1 iter: 12 17:45:01 -6.04 -3.95 -551.498579 3 1 iter: 13 17:46:02 -6.28 -4.02 -551.499214 2 1 iter: 14 17:47:03 -6.50 -4.07 -551.498915 2 1 iter: 15 17:48:04 -6.50 -4.39 -551.498800 2 1 iter: 16 17:49:05 -6.72 -4.54 -551.498800 2 1 iter: 17 17:50:06 -6.92 -4.55 -551.498879 2 1 iter: 18 17:51:08 -6.94 -4.57 -551.498679 2 1 iter: 19 17:52:09 -7.19 -4.44 -551.498890 2 1 iter: 20 17:53:10 -7.34 -4.60 -551.498784 2 1 iter: 21 17:54:12 -7.48 -4.81 -551.498789 2 1 Converged after 21 iterations. Dipole moment: (-66.113612, -23.073401, -0.677887) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.779607 Potential: -612.445916 External: +0.000000 XC: -410.255773 Entropy (-ST): -1.537458 Local: +26.192022 -------------------------- Free energy: -552.267519 Extrapolated: -551.498789 Dipole-layer corrected work functions: 5.684688, 7.741339 eV Fermi level: -6.71301 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.82877 0.50726 0 341 -6.80905 0.48212 0 342 -6.67944 0.27790 0 343 -6.67045 0.26344 1 340 -6.82151 0.49829 1 341 -6.78617 0.45010 1 342 -6.72410 0.35178 1 343 -6.68570 0.28809 No gap Forces in eV/Ang: 0 O 0.00176 0.00391 -0.29997 1 O -0.00406 -0.00298 0.48147 2 O -0.45842 -0.00691 -0.65973 3 O 0.45678 -0.00693 -0.66111 4 O -0.00336 -0.00671 -0.01438 5 O 0.01362 0.04711 0.17914 6 O 0.00514 0.02211 -0.09343 7 O 0.00014 0.02258 -0.07229 8 O -0.01186 0.00764 0.01213 9 O 0.00287 0.00645 -0.00142 10 O 0.00546 0.00638 -0.02171 11 O -0.01419 0.00171 -0.00449 12 O -0.00704 0.02393 0.00749 13 O 0.00454 0.00481 0.00448 14 O -0.00087 -0.01271 -0.36062 15 O -0.00441 0.00650 0.53375 16 O -0.44846 0.00026 -0.64786 17 O 0.44723 0.00009 -0.64976 18 O -0.01686 -0.00259 0.01128 19 O 0.01447 -0.10190 0.58776 20 O -0.04503 -0.01580 -0.04927 21 O 0.05129 -0.01773 -0.02835 22 O 0.00510 0.03209 -0.02377 23 O -0.02280 -0.01705 0.03284 24 O 0.00099 0.00259 0.01365 25 O -0.02062 0.00581 -0.01170 26 O 0.00429 0.01314 0.00289 27 O -0.02790 -0.00985 0.04221 28 O -0.02760 -0.00935 0.00274 29 O -0.00148 0.00358 -0.34120 30 O -0.00264 0.00917 0.52887 31 O -0.45799 0.00565 -0.66136 32 O 0.45545 0.00619 -0.66214 33 O -0.00401 -0.00360 0.01243 34 O 0.00965 0.02971 0.42596 35 O 0.00516 -0.04345 -0.07680 36 O 0.00033 -0.04104 -0.05876 37 O -0.02772 -0.00263 0.02564 38 O -0.01238 0.01976 -0.00529 39 O -0.00656 0.00523 -0.00376 40 O -0.02245 0.00508 0.01230 41 O -0.01149 0.00774 0.00165 42 O -0.01126 -0.00288 0.01832 43 O -0.00638 0.01195 -0.00181 44 O -0.00115 0.00138 1.48140 45 O -0.00060 -0.01132 1.40848 46 O -0.00114 0.01703 1.41208 47 Ru 0.00038 -0.00416 1.63295 48 Ru 0.00497 0.08628 -2.42154 49 Ru 0.01082 0.00100 -0.00456 50 Ru -0.00793 0.12694 -0.29477 51 Ru -0.00748 -0.00028 -0.02309 52 Ru 0.00671 0.02317 0.03253 53 Ru -0.02223 0.00240 0.01137 54 Ru 0.00543 -0.00546 0.03790 55 Ru -0.00011 -0.00613 1.65352 56 Ru 0.00474 -0.00808 -2.38051 57 Ru 0.01454 -0.13729 0.32823 58 Ru -0.00237 -0.01482 -0.26704 59 Ru -0.00825 0.00379 0.01378 60 Ru -0.00715 -0.00227 0.00896 61 Ru -0.00011 0.00574 1.64234 62 Ru 0.00576 -0.08106 -2.42252 63 Ru 0.00672 0.06195 0.29940 64 Ru -0.00703 -0.12786 -0.37213 65 Ru -0.00351 -0.00417 -0.00678 66 Ru 0.00036 0.01371 0.02841 67 Ru 0.01401 0.03292 -0.01139 68 O -0.02898 -0.03197 0.02687 69 O 0.00095 0.03116 0.03477 70 Ti -0.00509 0.01711 -0.00026 71 Ti 0.01714 0.01715 0.02112 72 Ti -0.03816 0.00199 0.00171 73 O -0.03122 0.01491 0.03762 74 O -0.02018 0.04886 0.01992 75 O -0.01824 0.01058 0.04602 76 H -0.02457 -0.05792 0.00934 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.206224 -0.005976 20.132259 ( 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 0.029949 -0.034190 23.376519 ( 0.0000, 0.0000, 0.0000) 9 O 3.202613 -0.031364 22.792266 ( 0.0000, 0.0000, 0.0000) 10 O 1.244902 1.531045 21.423060 ( 0.0000, 0.0000, 0.0000) 11 O 5.173840 1.531051 21.431689 ( 0.0000, 0.0000, 0.0000) 12 O 0.011700 -0.094266 25.715535 ( 0.0000, 0.0000, 0.0000) 13 O 4.461921 1.476447 24.741558 ( 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 3.207322 3.093508 20.172237 ( 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 0.027071 3.018729 23.437184 ( 0.0000, 0.0000, 0.0000) 23 O 3.206408 3.072751 22.547231 ( 0.0000, 0.0000, 0.0000) 24 O 1.237003 4.645340 21.436508 ( 0.0000, 0.0000, 0.0000) 25 O 5.181474 4.644463 21.445891 ( 0.0000, 0.0000, 0.0000) 26 O 0.010802 2.905063 26.063904 ( 0.0000, 0.0000, 0.0000) 27 O 4.528278 4.620461 24.824410 ( 0.0000, 0.0000, 0.0000) 28 O 1.911177 4.621519 24.886062 ( 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 3.204962 6.193264 20.170347 ( 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 0.024819 6.354071 23.326925 ( 0.0000, 0.0000, 0.0000) 38 O 3.205755 6.210980 22.562113 ( 0.0000, 0.0000, 0.0000) 39 O 1.262386 7.779710 21.382808 ( 0.0000, 0.0000, 0.0000) 40 O 5.156277 7.780575 21.393080 ( 0.0000, 0.0000, 0.0000) 41 O 0.078443 6.248692 26.054503 ( 0.0000, 0.0000, 0.0000) 42 O 4.450303 7.711742 24.714045 ( 0.0000, 0.0000, 0.0000) 43 O 1.986911 7.718457 24.752792 ( 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 0.012616 -0.017801 21.405880 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209563 1.478608 21.476608 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222665 -0.072952 24.993596 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017306 1.461272 24.687674 ( 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 0.012554 3.090472 21.453826 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210591 4.644569 21.450060 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.013205 6.219488 21.444368 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.209456 7.798600 21.461563 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.013837 7.700083 24.659684 ( 0.0000, 0.0000, 0.0000) 68 O 3.268859 -0.069127 26.667677 ( 0.0000, 0.0000, 0.0000) 69 O 1.976458 1.466136 24.768414 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.211088 6.098050 25.171033 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.208362 3.086918 25.237054 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.011639 4.348814 25.057916 ( 0.0000, 0.0000, 0.0000) 73 O 3.248035 2.950059 26.866736 ( 0.0000, 0.0000, 0.0000) 74 O 3.404655 6.275286 26.819289 ( 0.0000, 0.0000, 0.0000) 75 O -0.419911 6.435019 27.369874 ( 0.0000, 0.0000, 0.0000) 76 H -1.436009 6.423214 27.251787 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:56:23 -3.19 +inf -551.504375 3 1 iter: 2 17:57:25 -3.67 -3.34 -551.692888 3 1 iter: 3 17:58:26 -4.02 -2.44 -551.500097 3 1 iter: 4 17:59:28 -4.51 -3.73 -551.500041 3 1 iter: 5 18:00:29 -4.93 -3.78 -551.499690 3 1 iter: 6 18:01:31 -5.11 -3.77 -551.500270 2 1 iter: 7 18:02:32 -5.37 -3.92 -551.500072 2 1 iter: 8 18:03:33 -5.58 -4.01 -551.500378 2 1 iter: 9 18:04:34 -5.72 -4.07 -551.500026 2 1 iter: 10 18:05:35 -5.91 -4.32 -551.500238 2 1 iter: 11 18:06:37 -6.44 -4.32 -551.499925 2 1 iter: 12 18:07:38 -6.68 -4.40 -551.500200 2 1 iter: 13 18:08:40 -6.92 -4.39 -551.499935 2 1 iter: 14 18:09:41 -7.12 -4.40 -551.500024 2 1 iter: 15 18:10:42 -7.32 -4.71 -551.500031 2 1 iter: 16 18:11:44 -7.48 -4.77 -551.500032 2 1 Converged after 16 iterations. Dipole moment: (-66.117441, -23.213691, -0.679180) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.684163 Potential: -612.369888 External: +0.000000 XC: -410.236868 Entropy (-ST): -1.537243 Local: +26.191183 -------------------------- Free energy: -552.268653 Extrapolated: -551.500032 Dipole-layer corrected work functions: 5.684757, 7.745332 eV Fermi level: -6.71504 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.83108 0.50760 0 341 -6.81109 0.48215 0 342 -6.68151 0.27796 0 343 -6.67216 0.26294 1 340 -6.82365 0.49843 1 341 -6.78830 0.45025 1 342 -6.72608 0.35171 1 343 -6.68772 0.28807 No gap Forces in eV/Ang: 0 O 0.00172 0.00486 -0.29997 1 O -0.00355 -0.00236 0.48246 2 O -0.45842 -0.00642 -0.65980 3 O 0.45679 -0.00648 -0.66113 4 O 0.00262 0.00376 -0.00277 5 O 0.01168 0.04973 0.18231 6 O 0.00487 0.02280 -0.09264 7 O 0.00023 0.02412 -0.07269 8 O -0.01295 0.00509 0.01904 9 O 0.00240 -0.00418 -0.00191 10 O 0.01492 0.00141 -0.02271 11 O -0.00794 0.00278 0.00644 12 O -0.02085 0.03131 0.00581 13 O -0.00265 -0.00598 0.01425 14 O -0.00085 -0.01263 -0.36102 15 O -0.00430 0.00609 0.53493 16 O -0.44855 -0.00026 -0.64784 17 O 0.44741 -0.00045 -0.64972 18 O -0.01875 -0.00431 0.00441 19 O 0.01240 -0.09856 0.59235 20 O -0.04512 -0.01642 -0.04881 21 O 0.05098 -0.01810 -0.02867 22 O -0.00041 0.01412 -0.03871 23 O -0.02376 -0.01725 0.02543 24 O 0.00450 0.00411 0.00657 25 O -0.02319 0.00719 -0.01066 26 O 0.01827 -0.00903 0.00874 27 O -0.04994 0.00035 0.03584 28 O -0.05341 -0.01664 -0.01157 29 O -0.00175 0.00359 -0.34084 30 O -0.00259 0.00865 0.53051 31 O -0.45795 0.00571 -0.66151 32 O 0.45549 0.00636 -0.66218 33 O -0.00330 0.00617 0.00311 34 O 0.01048 0.03077 0.43200 35 O 0.00507 -0.04419 -0.07574 36 O 0.00007 -0.04308 -0.05952 37 O -0.03082 0.01221 0.03212 38 O -0.00754 0.02868 -0.00236 39 O 0.00543 -0.00329 0.00047 40 O -0.03169 -0.00415 0.00877 41 O 0.00176 0.00035 -0.01770 42 O -0.01017 0.00600 0.00312 43 O -0.00256 -0.00514 0.01344 44 O -0.00114 0.00258 1.48155 45 O -0.00048 -0.01124 1.40828 46 O -0.00111 0.01589 1.41220 47 Ru 0.00041 -0.00317 1.63311 48 Ru 0.00470 0.08717 -2.42177 49 Ru 0.01006 0.00204 -0.00901 50 Ru -0.00730 0.12751 -0.29254 51 Ru -0.00538 0.00041 -0.03222 52 Ru 0.01478 0.03404 0.02729 53 Ru -0.01840 0.00241 0.02003 54 Ru 0.00913 -0.00416 0.03934 55 Ru -0.00015 -0.00637 1.65398 56 Ru 0.00445 -0.00904 -2.38015 57 Ru 0.01448 -0.13656 0.33586 58 Ru -0.00183 -0.01595 -0.26298 59 Ru -0.00386 0.00286 -0.00243 60 Ru -0.01275 -0.00575 -0.00099 61 Ru -0.00017 0.00497 1.64245 62 Ru 0.00560 -0.08085 -2.42097 63 Ru 0.00649 0.05954 0.30637 64 Ru -0.00676 -0.12938 -0.36959 65 Ru -0.01330 -0.00423 -0.01595 66 Ru 0.00233 0.00139 0.04034 67 Ru 0.01402 0.03220 -0.02041 68 O -0.01081 -0.01682 0.00935 69 O 0.00226 0.03551 0.02484 70 Ti 0.01178 0.01974 -0.03229 71 Ti 0.04787 0.01502 0.00907 72 Ti -0.03777 0.00758 -0.00242 73 O -0.02540 0.02705 0.05125 74 O -0.00193 0.04281 0.03348 75 O -0.04017 0.02682 0.07326 76 H -0.02685 -0.04130 0.02002 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO 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 3.205369 -0.005996 20.131877 ( 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 0.028517 -0.033116 23.376567 ( 0.0000, 0.0000, 0.0000) 9 O 3.202739 -0.030801 22.792696 ( 0.0000, 0.0000, 0.0000) 10 O 1.244073 1.531629 21.423424 ( 0.0000, 0.0000, 0.0000) 11 O 5.172965 1.531590 21.431480 ( 0.0000, 0.0000, 0.0000) 12 O 0.011964 -0.093229 25.715608 ( 0.0000, 0.0000, 0.0000) 13 O 4.461488 1.477355 24.742492 ( 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 3.206715 3.093607 20.172907 ( 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 0.026815 3.021290 23.437493 ( 0.0000, 0.0000, 0.0000) 23 O 3.205959 3.072647 22.548737 ( 0.0000, 0.0000, 0.0000) 24 O 1.236791 4.645715 21.437526 ( 0.0000, 0.0000, 0.0000) 25 O 5.180794 4.645193 21.446005 ( 0.0000, 0.0000, 0.0000) 26 O 0.009977 2.906877 26.063334 ( 0.0000, 0.0000, 0.0000) 27 O 4.527448 4.621315 24.828008 ( 0.0000, 0.0000, 0.0000) 28 O 1.910894 4.621966 24.887135 ( 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 3.204604 6.192957 20.171053 ( 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 0.023880 6.353432 23.328094 ( 0.0000, 0.0000, 0.0000) 38 O 3.205333 6.211225 22.562218 ( 0.0000, 0.0000, 0.0000) 39 O 1.261533 7.780758 21.383586 ( 0.0000, 0.0000, 0.0000) 40 O 5.155798 7.781115 21.393866 ( 0.0000, 0.0000, 0.0000) 41 O 0.080818 6.251037 26.056394 ( 0.0000, 0.0000, 0.0000) 42 O 4.450004 7.710941 24.716765 ( 0.0000, 0.0000, 0.0000) 43 O 1.986514 7.719431 24.750351 ( 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 0.011656 -0.017093 21.405700 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208772 1.478954 21.477372 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221862 -0.072424 24.994193 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016805 1.462320 24.688272 ( 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 0.011805 3.091188 21.455044 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210403 4.644523 21.450883 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.013048 6.219953 21.444813 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.208892 7.799292 21.461863 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.013475 7.700901 24.659956 ( 0.0000, 0.0000, 0.0000) 68 O 3.266297 -0.070269 26.668450 ( 0.0000, 0.0000, 0.0000) 69 O 1.976074 1.467239 24.769119 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.209512 6.098975 25.171746 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.207829 3.087471 25.239487 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.011098 4.350756 25.057526 ( 0.0000, 0.0000, 0.0000) 73 O 3.244426 2.949462 26.869209 ( 0.0000, 0.0000, 0.0000) 74 O 3.398283 6.276945 26.820823 ( 0.0000, 0.0000, 0.0000) 75 O -0.430879 6.433601 27.368127 ( 0.0000, 0.0000, 0.0000) 76 H -1.446957 6.416502 27.242204 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:13:56 -3.10 +inf -551.504423 3 1 iter: 2 18:14:58 -3.69 -3.38 -551.627090 3 1 iter: 3 18:16:00 -4.02 -2.52 -551.501887 3 1 iter: 4 18:17:01 -4.53 -3.73 -551.500994 3 1 iter: 5 18:18:02 -4.77 -3.80 -551.501212 2 1 iter: 6 18:19:03 -4.99 -3.92 -551.501022 3 1 iter: 7 18:20:04 -5.16 -3.90 -551.501284 2 1 iter: 8 18:21:05 -5.39 -4.13 -551.501001 2 1 iter: 9 18:22:07 -5.53 -4.15 -551.503754 2 1 iter: 10 18:23:08 -5.76 -3.55 -551.501146 2 1 iter: 11 18:24:10 -6.21 -4.36 -551.501411 2 1 iter: 12 18:25:11 -6.55 -4.25 -551.501098 2 1 iter: 13 18:26:12 -6.84 -4.53 -551.501235 2 1 iter: 14 18:27:13 -6.82 -4.57 -551.501129 2 1 iter: 15 18:28:19 -7.08 -4.68 -551.501286 2 1 iter: 16 18:29:25 -7.07 -4.45 -551.501090 2 1 iter: 17 18:30:27 -7.34 -4.63 -551.501235 2 1 iter: 18 18:31:28 -7.25 -4.72 -551.501077 2 1 iter: 19 18:32:29 -7.34 -4.67 -551.501187 2 1 iter: 20 18:33:31 -7.55 -5.08 -551.501168 2 1 Converged after 20 iterations. Dipole moment: (-66.131620, -23.411429, -0.682078) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.419869 Potential: -612.167742 External: +0.000000 XC: -410.179923 Entropy (-ST): -1.537257 Local: +26.195257 -------------------------- Free energy: -552.269796 Extrapolated: -551.501168 Dipole-layer corrected work functions: 5.684701, 7.754067 eV Fermi level: -6.71938 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.83564 0.50787 0 341 -6.81557 0.48233 0 342 -6.68598 0.27817 0 343 -6.67647 0.26289 1 340 -6.82801 0.49845 1 341 -6.79268 0.45031 1 342 -6.73045 0.35176 1 343 -6.69215 0.28822 No gap Forces in eV/Ang: 0 O 0.00183 0.00492 -0.30096 1 O -0.00314 -0.00288 0.48179 2 O -0.45833 -0.00663 -0.66002 3 O 0.45672 -0.00673 -0.66128 4 O 0.00456 0.00649 0.00931 5 O 0.01070 0.05082 0.18019 6 O 0.00500 0.02337 -0.09256 7 O -0.00060 0.02471 -0.07375 8 O -0.00863 0.00358 0.01207 9 O 0.00010 -0.00118 0.00283 10 O 0.01613 0.00055 -0.02056 11 O -0.00456 0.00436 0.00951 12 O -0.01718 0.02646 0.00345 13 O -0.00543 -0.00654 0.02102 14 O -0.00086 -0.01240 -0.36062 15 O -0.00403 0.00602 0.53566 16 O -0.44853 0.00001 -0.64800 17 O 0.44744 -0.00019 -0.64985 18 O -0.01523 -0.00247 0.00052 19 O 0.01100 -0.09630 0.59606 20 O -0.04577 -0.01633 -0.04839 21 O 0.05111 -0.01784 -0.02955 22 O -0.00555 0.00345 -0.03506 23 O -0.02275 -0.01308 0.01943 24 O -0.00292 0.00337 0.00733 25 O -0.01834 0.00392 -0.00816 26 O 0.02051 -0.01379 0.01178 27 O -0.04853 0.00865 0.03968 28 O -0.04478 -0.00922 -0.00960 29 O -0.00202 0.00417 -0.34140 30 O -0.00244 0.00908 0.53105 31 O -0.45782 0.00567 -0.66166 32 O 0.45539 0.00640 -0.66227 33 O -0.00284 0.01055 -0.00465 34 O 0.01094 0.03268 0.43361 35 O 0.00479 -0.04450 -0.07546 36 O -0.00009 -0.04366 -0.06019 37 O -0.02759 0.01256 0.02471 38 O -0.00664 0.02990 -0.00348 39 O 0.00619 -0.00704 0.00458 40 O -0.02228 -0.00421 0.00454 41 O -0.01080 0.00159 0.02022 42 O -0.00712 0.01210 -0.01099 43 O 0.00014 -0.01052 0.02747 44 O -0.00111 0.00214 1.48187 45 O -0.00042 -0.01090 1.40875 46 O -0.00101 0.01615 1.41235 47 Ru 0.00043 -0.00368 1.63284 48 Ru 0.00447 0.08646 -2.42129 49 Ru 0.00773 0.00127 -0.00965 50 Ru -0.00587 0.12993 -0.29147 51 Ru -0.00102 -0.00383 -0.02507 52 Ru 0.01571 0.02770 0.01891 53 Ru -0.01985 -0.00026 0.02293 54 Ru 0.01135 -0.00070 0.03125 55 Ru -0.00015 -0.00638 1.65334 56 Ru 0.00415 -0.00839 -2.37948 57 Ru 0.01329 -0.13589 0.33948 58 Ru -0.00125 -0.01767 -0.26094 59 Ru 0.00327 0.00352 -0.02361 60 Ru -0.01788 0.00025 -0.00553 61 Ru -0.00018 0.00550 1.64207 62 Ru 0.00541 -0.08076 -2.42131 63 Ru 0.00592 0.05819 0.31085 64 Ru -0.00578 -0.13128 -0.36973 65 Ru -0.01878 -0.00353 -0.01333 66 Ru 0.00038 -0.00550 0.03666 67 Ru 0.00593 0.02102 -0.00344 68 O -0.00342 -0.00868 0.00811 69 O -0.00251 0.03304 0.02228 70 Ti 0.00304 0.01397 -0.03540 71 Ti 0.04234 0.01524 0.01515 72 Ti -0.03913 0.00187 0.00555 73 O -0.03188 0.02452 0.05918 74 O -0.02253 0.03754 0.03494 75 O -0.00801 -0.00090 0.03345 76 H -0.01761 -0.02987 0.03140 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.203665 -0.006435 20.131602 ( 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 0.026544 -0.030362 23.376126 ( 0.0000, 0.0000, 0.0000) 9 O 3.202692 -0.028778 22.794336 ( 0.0000, 0.0000, 0.0000) 10 O 1.242704 1.533732 21.422798 ( 0.0000, 0.0000, 0.0000) 11 O 5.170301 1.533327 21.430669 ( 0.0000, 0.0000, 0.0000) 12 O 0.012941 -0.090846 25.715374 ( 0.0000, 0.0000, 0.0000) 13 O 4.460841 1.478986 24.744812 ( 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 3.205292 3.093946 20.175055 ( 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 0.027017 3.027362 23.437233 ( 0.0000, 0.0000, 0.0000) 23 O 3.204215 3.071900 22.554735 ( 0.0000, 0.0000, 0.0000) 24 O 1.235942 4.646674 21.441123 ( 0.0000, 0.0000, 0.0000) 25 O 5.178742 4.646939 21.445135 ( 0.0000, 0.0000, 0.0000) 26 O 0.008887 2.910166 26.063500 ( 0.0000, 0.0000, 0.0000) 27 O 4.525298 4.622703 24.839496 ( 0.0000, 0.0000, 0.0000) 28 O 1.910649 4.622865 24.890124 ( 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 3.203999 6.191809 20.172851 ( 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 0.021051 6.351957 23.330835 ( 0.0000, 0.0000, 0.0000) 38 O 3.203831 6.212764 22.562239 ( 0.0000, 0.0000, 0.0000) 39 O 1.259560 7.783266 21.384755 ( 0.0000, 0.0000, 0.0000) 40 O 5.154637 7.782816 21.396625 ( 0.0000, 0.0000, 0.0000) 41 O 0.082619 6.256493 26.060171 ( 0.0000, 0.0000, 0.0000) 42 O 4.448455 7.710067 24.721872 ( 0.0000, 0.0000, 0.0000) 43 O 1.985155 7.722140 24.746052 ( 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 0.009521 -0.015012 21.404342 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206989 1.480255 21.480256 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219280 -0.071070 24.997496 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016229 1.464753 24.690120 ( 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 0.009966 3.093149 21.456273 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.209473 4.644182 21.453556 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012367 6.221058 21.445367 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.207660 7.801125 21.463656 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.012083 7.703215 24.659989 ( 0.0000, 0.0000, 0.0000) 68 O 3.259497 -0.072356 26.671662 ( 0.0000, 0.0000, 0.0000) 69 O 1.974866 1.470218 24.772820 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.204846 6.101658 25.173937 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.206575 3.089151 25.246436 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.008759 4.354100 25.057656 ( 0.0000, 0.0000, 0.0000) 73 O 3.234516 2.948499 26.876365 ( 0.0000, 0.0000, 0.0000) 74 O 3.383473 6.284479 26.824525 ( 0.0000, 0.0000, 0.0000) 75 O -0.451422 6.430341 27.364970 ( 0.0000, 0.0000, 0.0000) 76 H -1.467863 6.400576 27.227180 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:35:43 -2.40 +inf -551.517118 2 1 iter: 2 18:36:44 -2.84 -2.87 -553.251943 3 1 iter: 3 18:37:46 -3.15 -1.99 -551.505518 3 1 iter: 4 18:38:47 -3.82 -3.31 -551.504148 3 1 iter: 5 18:39:49 -4.10 -3.39 -551.502482 3 1 iter: 6 18:40:50 -4.34 -3.54 -551.502177 3 1 iter: 7 18:41:51 -4.56 -3.61 -551.502388 2 1 iter: 8 18:42:52 -4.73 -3.70 -551.503879 3 1 iter: 9 18:43:53 -4.99 -3.24 -551.503488 3 1 iter: 10 18:44:54 -5.15 -3.60 -551.504750 3 1 iter: 11 18:45:56 -5.25 -3.50 -551.502030 3 1 iter: 12 18:46:57 -5.53 -3.88 -551.502146 3 1 iter: 13 18:47:58 -5.80 -4.17 -551.502185 2 1 iter: 14 18:49:00 -5.99 -4.16 -551.501686 2 1 iter: 15 18:50:01 -6.37 -3.93 -551.502047 2 1 iter: 16 18:51:02 -6.42 -4.30 -551.502133 2 1 iter: 17 18:52:03 -6.44 -4.26 -551.501691 2 1 iter: 18 18:53:04 -6.47 -4.08 -551.501871 2 1 iter: 19 18:54:06 -6.45 -4.43 -551.501912 2 1 iter: 20 18:55:07 -6.64 -4.64 -551.501854 2 1 iter: 21 18:56:08 -6.80 -4.51 -551.502024 2 1 iter: 22 18:57:10 -6.96 -4.56 -551.502074 2 1 iter: 23 18:58:11 -7.28 -4.54 -551.501828 2 1 iter: 24 18:59:12 -7.43 -4.56 -551.501970 2 1 Converged after 24 iterations. Dipole moment: (-66.023042, -23.999973, -0.686393) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.692983 Potential: -611.600651 External: +0.000000 XC: -410.025403 Entropy (-ST): -1.537508 Local: +26.199855 -------------------------- Free energy: -552.270724 Extrapolated: -551.501970 Dipole-layer corrected work functions: 5.684636, 7.767093 eV Fermi level: -6.72586 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.84225 0.50802 0 341 -6.82233 0.48270 0 342 -6.69306 0.27915 0 343 -6.68322 0.26332 1 340 -6.83451 0.49848 1 341 -6.79908 0.45018 1 342 -6.73696 0.35180 1 343 -6.69898 0.28879 No gap Forces in eV/Ang: 0 O 0.00174 0.00549 -0.30161 1 O -0.00218 -0.00279 0.48300 2 O -0.45821 -0.00647 -0.65984 3 O 0.45665 -0.00666 -0.66093 4 O 0.01133 0.02297 0.03302 5 O 0.00569 0.05489 0.17487 6 O 0.00453 0.02482 -0.08971 7 O -0.00120 0.02636 -0.07420 8 O -0.00667 0.00439 0.01696 9 O -0.00508 -0.00848 0.01687 10 O 0.01327 -0.01022 -0.00537 11 O 0.00840 0.00299 0.02072 12 O -0.01896 0.02536 0.00148 13 O -0.02523 -0.00549 0.04538 14 O -0.00087 -0.01162 -0.35990 15 O -0.00336 0.00561 0.53948 16 O -0.44860 -0.00004 -0.64763 17 O 0.44760 -0.00028 -0.64941 18 O -0.00911 0.00243 -0.00752 19 O 0.00730 -0.08834 0.60208 20 O -0.04697 -0.01700 -0.04663 21 O 0.05138 -0.01772 -0.02995 22 O -0.03069 -0.04677 -0.01060 23 O -0.01182 0.00730 -0.01511 24 O -0.00956 0.00277 -0.00856 25 O -0.01061 -0.00156 -0.00135 26 O 0.02339 -0.03158 0.01560 27 O -0.05241 0.02431 0.05700 28 O -0.05725 0.00625 -0.00852 29 O -0.00250 0.00556 -0.34114 30 O -0.00230 0.00909 0.53420 31 O -0.45755 0.00564 -0.66139 32 O 0.45527 0.00658 -0.66186 33 O -0.00422 0.02675 -0.02220 34 O 0.01193 0.03767 0.44177 35 O 0.00344 -0.04553 -0.07251 36 O 0.00062 -0.04582 -0.06003 37 O -0.01950 0.02556 0.00598 38 O 0.00085 0.02837 0.00426 39 O 0.01367 -0.02257 0.01700 40 O -0.00834 -0.01117 -0.01125 41 O -0.01627 -0.02584 0.02529 42 O -0.00207 0.03125 -0.03537 43 O 0.00012 -0.02622 0.04924 44 O -0.00103 0.00285 1.48225 45 O -0.00034 -0.01024 1.40890 46 O -0.00086 0.01532 1.41249 47 Ru 0.00041 -0.00348 1.63291 48 Ru 0.00399 0.08590 -2.41988 49 Ru 0.00399 0.00056 -0.00211 50 Ru -0.00279 0.13424 -0.29191 51 Ru 0.00863 -0.00667 -0.00275 52 Ru 0.01374 0.00755 -0.01109 53 Ru 0.00565 0.00421 0.00528 54 Ru 0.01026 0.01052 -0.00664 55 Ru -0.00016 -0.00639 1.65312 56 Ru 0.00358 -0.00806 -2.37768 57 Ru 0.01095 -0.13427 0.35674 58 Ru -0.00074 -0.02072 -0.25771 59 Ru 0.01529 -0.00295 -0.05217 60 Ru -0.02908 0.00899 -0.01499 61 Ru -0.00020 0.00528 1.64197 62 Ru 0.00499 -0.08050 -2.41957 63 Ru 0.00561 0.05359 0.33032 64 Ru -0.00382 -0.13680 -0.36997 65 Ru -0.03256 0.00210 -0.00217 66 Ru -0.00382 -0.01398 0.01934 67 Ru -0.01808 -0.00658 0.02452 68 O 0.03095 0.00368 0.02393 69 O -0.01447 0.03465 0.00656 70 Ti 0.01011 0.01017 -0.03729 71 Ti 0.03673 0.01087 0.02216 72 Ti -0.00221 0.00583 0.00563 73 O -0.01987 0.00478 0.05193 74 O -0.03498 -0.00103 0.03240 75 O 0.01272 -0.05422 -0.00749 76 H 0.01487 0.00796 0.04674 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.204224 -0.006259 20.132065 ( 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 0.027242 -0.030457 23.376089 ( 0.0000, 0.0000, 0.0000) 9 O 3.202484 -0.028897 22.794494 ( 0.0000, 0.0000, 0.0000) 10 O 1.243448 1.533644 21.421731 ( 0.0000, 0.0000, 0.0000) 11 O 5.170525 1.533266 21.430871 ( 0.0000, 0.0000, 0.0000) 12 O 0.012386 -0.090475 25.715305 ( 0.0000, 0.0000, 0.0000) 13 O 4.460890 1.478424 24.744985 ( 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 3.205108 3.093992 20.175139 ( 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 0.026981 3.026294 23.436319 ( 0.0000, 0.0000, 0.0000) 23 O 3.203791 3.071897 22.555327 ( 0.0000, 0.0000, 0.0000) 24 O 1.236002 4.646794 21.441124 ( 0.0000, 0.0000, 0.0000) 25 O 5.178290 4.646882 21.444331 ( 0.0000, 0.0000, 0.0000) 26 O 0.009931 2.908810 26.064380 ( 0.0000, 0.0000, 0.0000) 27 O 4.524334 4.622303 24.840904 ( 0.0000, 0.0000, 0.0000) 28 O 1.909542 4.622296 24.889727 ( 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 3.204117 6.192000 20.172668 ( 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 0.020516 6.352616 23.330678 ( 0.0000, 0.0000, 0.0000) 38 O 3.203758 6.213378 22.562354 ( 0.0000, 0.0000, 0.0000) 39 O 1.259983 7.782736 21.384359 ( 0.0000, 0.0000, 0.0000) 40 O 5.154370 7.782709 21.396803 ( 0.0000, 0.0000, 0.0000) 41 O 0.080156 6.255370 26.059226 ( 0.0000, 0.0000, 0.0000) 42 O 4.448066 7.711142 24.720458 ( 0.0000, 0.0000, 0.0000) 43 O 1.985007 7.721656 24.747801 ( 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 0.009978 -0.015149 21.403503 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207650 1.480733 21.480563 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219186 -0.070958 24.998219 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016860 1.464630 24.690207 ( 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 0.010318 3.093077 21.455375 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.209028 4.644248 21.453459 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.011904 6.220914 21.444904 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.207868 7.801061 21.464428 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.012039 7.703562 24.659569 ( 0.0000, 0.0000, 0.0000) 68 O 3.260113 -0.071701 26.672520 ( 0.0000, 0.0000, 0.0000) 69 O 1.974849 1.470917 24.773667 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.205426 6.101929 25.174016 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.207980 3.089501 25.246791 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.008593 4.353104 25.058195 ( 0.0000, 0.0000, 0.0000) 73 O 3.234542 2.949119 26.876919 ( 0.0000, 0.0000, 0.0000) 74 O 3.385331 6.285667 26.824628 ( 0.0000, 0.0000, 0.0000) 75 O -0.446323 6.430649 27.366122 ( 0.0000, 0.0000, 0.0000) 76 H -1.462486 6.402191 27.233563 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:01:24 -3.62 +inf -551.531156 3 1 iter: 2 19:02:26 -2.98 -2.83 -554.238221 2 1 iter: 3 19:03:27 -3.13 -1.89 -551.509928 2 1 iter: 4 19:04:28 -3.99 -3.29 -551.505479 3 1 iter: 5 19:05:30 -4.52 -3.74 -551.504322 3 1 iter: 6 19:06:31 -4.99 -3.89 -551.503851 3 1 iter: 7 19:07:32 -5.34 -4.01 -551.503607 3 1 iter: 8 19:08:33 -5.50 -4.11 -551.502939 2 1 iter: 9 19:09:34 -6.00 -3.93 -551.503514 2 1 iter: 10 19:10:35 -6.17 -4.09 -551.503224 2 1 iter: 11 19:11:36 -6.15 -4.27 -551.502950 3 1 iter: 12 19:12:38 -6.39 -4.30 -551.502978 2 1 iter: 13 19:13:39 -6.63 -4.43 -551.503057 2 1 iter: 14 19:14:41 -6.92 -4.67 -551.502930 2 1 iter: 15 19:15:42 -7.36 -4.49 -551.503078 2 1 iter: 16 19:16:43 -7.60 -4.77 -551.503045 2 1 Converged after 16 iterations. Dipole moment: (-65.906343, -24.080614, -0.685102) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.594407 Potential: -611.520189 External: +0.000000 XC: -410.011621 Entropy (-ST): -1.537870 Local: +26.203294 -------------------------- Free energy: -552.271980 Extrapolated: -551.503045 Dipole-layer corrected work functions: 5.684687, 7.763228 eV Fermi level: -6.72396 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.84023 0.50789 0 341 -6.82019 0.48239 0 342 -6.69134 0.27944 0 343 -6.68145 0.26354 1 340 -6.83245 0.49829 1 341 -6.79704 0.44998 1 342 -6.73495 0.35163 1 343 -6.69694 0.28857 No gap Forces in eV/Ang: 0 O 0.00170 0.00495 -0.30129 1 O -0.00249 -0.00323 0.48291 2 O -0.45887 -0.00695 -0.65940 3 O 0.45735 -0.00711 -0.66051 4 O 0.00815 0.01792 0.02610 5 O 0.00467 0.05383 0.16593 6 O 0.00419 0.02472 -0.08959 7 O -0.00059 0.02541 -0.07480 8 O -0.00485 0.00650 0.00948 9 O -0.00733 -0.00172 0.01933 10 O 0.00351 -0.01153 0.00633 11 O 0.01527 0.00136 0.01619 12 O -0.01276 0.00936 0.00295 13 O -0.02151 0.00389 0.04246 14 O -0.00095 -0.01149 -0.35963 15 O -0.00330 0.00558 0.53918 16 O -0.44928 0.00034 -0.64723 17 O 0.44821 0.00010 -0.64903 18 O -0.00489 0.00225 -0.00781 19 O 0.00772 -0.08764 0.59512 20 O -0.04689 -0.01713 -0.04744 21 O 0.05139 -0.01746 -0.03007 22 O -0.03398 -0.03246 0.00770 23 O -0.00462 0.01665 -0.02153 24 O -0.01796 0.00351 -0.01105 25 O -0.00510 -0.00758 0.00468 26 O 0.01009 -0.01093 0.00262 27 O -0.03148 0.02181 0.03695 28 O -0.03781 0.01766 -0.00412 29 O -0.00238 0.00599 -0.34143 30 O -0.00237 0.00966 0.53368 31 O -0.45824 0.00576 -0.66075 32 O 0.45596 0.00664 -0.66129 33 O -0.00650 0.02728 -0.01799 34 O 0.01110 0.03823 0.43753 35 O 0.00332 -0.04531 -0.07321 36 O 0.00130 -0.04499 -0.06044 37 O -0.01449 0.01367 -0.00240 38 O 0.00213 0.00793 0.00782 39 O 0.00260 -0.01876 0.01750 40 O 0.00397 -0.00505 -0.01585 41 O -0.02108 -0.02380 -0.00351 42 O 0.00587 0.02424 -0.02064 43 O -0.00397 -0.01301 0.03712 44 O -0.00102 0.00226 1.47957 45 O -0.00044 -0.01055 1.40649 46 O -0.00086 0.01620 1.40984 47 Ru 0.00036 -0.00419 1.63426 48 Ru 0.00409 0.08506 -2.42135 49 Ru 0.00466 0.00015 0.00457 50 Ru -0.00329 0.13365 -0.29598 51 Ru 0.00789 -0.00601 0.01479 52 Ru 0.00773 -0.00230 -0.01194 53 Ru 0.00169 0.01102 0.01057 54 Ru -0.00308 0.01811 -0.01858 55 Ru -0.00013 -0.00643 1.65436 56 Ru 0.00372 -0.00721 -2.37909 57 Ru 0.01106 -0.13470 0.35643 58 Ru -0.00123 -0.01993 -0.26106 59 Ru 0.00739 -0.00433 -0.03932 60 Ru -0.02238 0.01118 -0.00392 61 Ru -0.00015 0.00602 1.64341 62 Ru 0.00502 -0.08060 -2.42223 63 Ru 0.00583 0.05507 0.32886 64 Ru -0.00411 -0.13687 -0.37300 65 Ru -0.02607 0.00227 0.00896 66 Ru -0.00756 -0.00376 0.00113 67 Ru -0.01937 -0.00614 0.03473 68 O 0.02833 0.00030 0.01365 69 O -0.00652 0.02736 0.00078 70 Ti 0.00226 0.00718 -0.01204 71 Ti 0.01446 0.00246 0.02898 72 Ti 0.00023 -0.00368 0.00129 73 O -0.01594 -0.00049 0.04368 74 O -0.03367 -0.01218 0.02076 75 O 0.07680 -0.04728 0.01888 76 H 0.00352 0.00766 0.03801 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.206439 -0.005775 20.133663 ( 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 0.030257 -0.031261 23.376213 ( 0.0000, 0.0000, 0.0000) 9 O 3.201644 -0.029528 22.795012 ( 0.0000, 0.0000, 0.0000) 10 O 1.246179 1.532876 21.417975 ( 0.0000, 0.0000, 0.0000) 11 O 5.171649 1.532635 21.431655 ( 0.0000, 0.0000, 0.0000) 12 O 0.010374 -0.089641 25.715530 ( 0.0000, 0.0000, 0.0000) 13 O 4.461187 1.476117 24.745323 ( 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 3.204698 3.094026 20.175165 ( 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 0.026992 3.021338 23.433313 ( 0.0000, 0.0000, 0.0000) 23 O 3.202407 3.071891 22.556573 ( 0.0000, 0.0000, 0.0000) 24 O 1.236217 4.646895 21.440552 ( 0.0000, 0.0000, 0.0000) 25 O 5.177066 4.646254 21.442017 ( 0.0000, 0.0000, 0.0000) 26 O 0.013321 2.903674 26.067438 ( 0.0000, 0.0000, 0.0000) 27 O 4.521413 4.620266 24.842616 ( 0.0000, 0.0000, 0.0000) 28 O 1.905853 4.620211 24.888046 ( 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 3.204592 6.192804 20.171821 ( 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 0.019279 6.354834 23.329768 ( 0.0000, 0.0000, 0.0000) 38 O 3.203557 6.215212 22.562655 ( 0.0000, 0.0000, 0.0000) 39 O 1.261606 7.780445 21.382675 ( 0.0000, 0.0000, 0.0000) 40 O 5.153724 7.782067 21.397040 ( 0.0000, 0.0000, 0.0000) 41 O 0.070030 6.250414 26.054672 ( 0.0000, 0.0000, 0.0000) 42 O 4.447143 7.714991 24.714188 ( 0.0000, 0.0000, 0.0000) 43 O 1.984620 7.719625 24.754878 ( 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 0.011858 -0.016005 21.400985 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210064 1.482051 21.481259 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219381 -0.070827 25.000393 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.019056 1.463769 24.690460 ( 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 0.011698 3.092342 21.452064 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207569 4.644401 21.452922 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.010403 6.220086 21.443403 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.208710 7.800582 21.466760 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.012189 7.704535 24.658171 ( 0.0000, 0.0000, 0.0000) 68 O 3.263701 -0.070307 26.675129 ( 0.0000, 0.0000, 0.0000) 69 O 1.975022 1.472691 24.776726 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.208520 6.102403 25.174010 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.212689 3.090344 25.246414 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.008176 4.349019 25.060046 ( 0.0000, 0.0000, 0.0000) 73 O 3.237036 2.951995 26.877372 ( 0.0000, 0.0000, 0.0000) 74 O 3.395463 6.288927 26.824135 ( 0.0000, 0.0000, 0.0000) 75 O -0.421059 6.433174 27.372026 ( 0.0000, 0.0000, 0.0000) 76 H -1.436356 6.411384 27.262421 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:18:55 -2.40 +inf -551.508159 3 1 iter: 2 19:19:56 -3.03 -3.16 -551.658713 4 1 iter: 3 19:20:57 -3.42 -2.52 -551.524199 3 1 iter: 4 19:21:59 -3.73 -2.86 -551.505164 3 1 iter: 5 19:23:00 -4.04 -3.40 -551.504932 3 1 iter: 6 19:24:01 -4.26 -3.55 -551.504368 3 1 iter: 7 19:25:03 -4.45 -3.59 -551.504890 3 1 iter: 8 19:26:04 -4.61 -3.48 -551.503267 3 1 iter: 9 19:27:05 -4.92 -3.89 -551.504043 3 1 iter: 10 19:28:07 -5.33 -3.73 -551.503094 3 1 iter: 11 19:29:08 -5.59 -3.86 -551.503130 3 1 iter: 12 19:30:10 -5.88 -4.09 -551.503692 2 1 iter: 13 19:31:11 -6.06 -4.09 -551.503112 2 1 iter: 14 19:32:12 -6.30 -4.09 -551.503304 2 1 iter: 15 19:33:14 -6.30 -4.36 -551.503486 2 1 iter: 16 19:34:15 -6.45 -4.33 -551.503399 2 1 iter: 17 19:35:16 -6.67 -4.37 -551.503365 2 1 iter: 18 19:36:18 -6.81 -4.62 -551.503608 2 1 iter: 19 19:37:19 -7.04 -4.33 -551.503251 2 1 iter: 20 19:38:21 -7.16 -4.50 -551.503445 2 1 iter: 21 19:39:22 -7.29 -4.73 -551.503439 2 1 iter: 22 19:40:24 -7.39 -4.76 -551.503432 2 1 iter: 23 19:41:25 -7.62 -4.80 -551.503367 2 1 Converged after 23 iterations. Dipole moment: (-65.352109, -24.136467, -0.679623) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.371260 Potential: -611.313662 External: +0.000000 XC: -409.986058 Entropy (-ST): -1.538329 Local: +26.194256 -------------------------- Free energy: -552.272531 Extrapolated: -551.503367 Dipole-layer corrected work functions: 5.684678, 7.746597 eV Fermi level: -6.71564 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.83064 0.50634 0 341 -6.81206 0.48264 0 342 -6.68316 0.27968 0 343 -6.67413 0.26513 1 340 -6.82412 0.49827 1 341 -6.78847 0.44963 1 342 -6.72680 0.35192 1 343 -6.68894 0.28911 No gap Forces in eV/Ang: 0 O 0.00127 0.00404 -0.30072 1 O -0.00355 -0.00274 0.48512 2 O -0.45840 -0.00682 -0.66002 3 O 0.45695 -0.00687 -0.66118 4 O -0.00037 0.00704 0.00455 5 O 0.00432 0.05084 0.15495 6 O 0.00352 0.02471 -0.08882 7 O 0.00075 0.02373 -0.07324 8 O -0.00256 0.00747 0.00174 9 O -0.00536 0.00504 0.02315 10 O -0.01597 -0.00511 0.02216 11 O 0.02229 -0.00163 -0.00238 12 O 0.00577 -0.01491 0.01432 13 O -0.01475 0.02397 0.03032 14 O -0.00091 -0.01156 -0.36013 15 O -0.00317 0.00601 0.54061 16 O -0.44870 0.00025 -0.64796 17 O 0.44743 0.00001 -0.64979 18 O 0.00263 0.00506 -0.00330 19 O 0.01130 -0.08939 0.58486 20 O -0.04633 -0.01691 -0.04742 21 O 0.05146 -0.01726 -0.02824 22 O -0.02725 0.01334 0.05554 23 O 0.00440 0.02971 -0.03032 24 O -0.03258 0.00375 -0.01886 25 O 0.00596 -0.01207 0.00366 26 O -0.02329 0.03647 -0.02087 27 O 0.01333 0.00255 0.00969 28 O 0.00235 0.03718 0.00490 29 O -0.00160 0.00619 -0.34118 30 O -0.00266 0.00912 0.53358 31 O -0.45785 0.00570 -0.66128 32 O 0.45554 0.00637 -0.66205 33 O -0.00982 0.01531 -0.00095 34 O 0.00789 0.03733 0.43113 35 O 0.00308 -0.04499 -0.07396 36 O 0.00258 -0.04249 -0.05896 37 O -0.00249 -0.00464 -0.01555 38 O 0.00406 -0.02592 0.01190 39 O -0.02488 -0.00631 0.01144 40 O 0.02672 0.01030 -0.02022 41 O -0.02123 -0.03021 -0.06961 42 O 0.01237 0.01208 0.01609 43 O -0.01745 0.02062 -0.00462 44 O -0.00099 0.00244 1.48172 45 O -0.00073 -0.01088 1.40906 46 O -0.00092 0.01618 1.41236 47 Ru 0.00013 -0.00431 1.63276 48 Ru 0.00458 0.08486 -2.41919 49 Ru 0.00844 0.00067 0.02546 50 Ru -0.00409 0.13354 -0.30285 51 Ru -0.00165 -0.00236 0.04636 52 Ru -0.01425 -0.03195 -0.01737 53 Ru 0.01309 0.02155 0.02065 54 Ru -0.02568 0.02807 -0.02975 55 Ru -0.00007 -0.00597 1.65303 56 Ru 0.00427 -0.00665 -2.37812 57 Ru 0.00981 -0.13543 0.35635 58 Ru -0.00293 -0.01672 -0.26818 59 Ru -0.00872 -0.01264 -0.00222 60 Ru -0.00729 0.01769 0.00521 61 Ru -0.00001 0.00570 1.64204 62 Ru 0.00522 -0.08123 -2.42093 63 Ru 0.00744 0.05711 0.33044 64 Ru -0.00471 -0.13871 -0.37791 65 Ru -0.00473 0.00941 0.03182 66 Ru -0.01113 0.02400 -0.03310 67 Ru -0.02426 -0.00222 0.03316 68 O 0.00231 -0.01712 -0.01102 69 O -0.00958 0.01470 -0.00823 70 Ti -0.01151 0.01176 0.06439 71 Ti -0.05197 -0.01203 0.04570 72 Ti 0.03213 -0.00287 0.00324 73 O -0.01420 -0.01168 0.03819 74 O -0.03621 -0.03568 -0.00533 75 O 0.03074 0.00121 0.08054 76 H -0.04710 -0.01077 -0.00352 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO 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 3.205724 -0.005914 20.133439 ( 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 0.029392 -0.030431 23.376362 ( 0.0000, 0.0000, 0.0000) 9 O 3.201740 -0.028806 22.795908 ( 0.0000, 0.0000, 0.0000) 10 O 1.245158 1.533136 21.418605 ( 0.0000, 0.0000, 0.0000) 11 O 5.171120 1.532896 21.431275 ( 0.0000, 0.0000, 0.0000) 12 O 0.011095 -0.089369 25.716037 ( 0.0000, 0.0000, 0.0000) 13 O 4.460676 1.477231 24.746375 ( 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 3.204454 3.094108 20.175645 ( 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 0.026730 3.023090 23.434587 ( 0.0000, 0.0000, 0.0000) 23 O 3.202160 3.072022 22.557245 ( 0.0000, 0.0000, 0.0000) 24 O 1.235539 4.646940 21.441098 ( 0.0000, 0.0000, 0.0000) 25 O 5.176886 4.646427 21.442519 ( 0.0000, 0.0000, 0.0000) 26 O 0.011965 2.905624 26.066749 ( 0.0000, 0.0000, 0.0000) 27 O 4.521461 4.620692 24.843806 ( 0.0000, 0.0000, 0.0000) 28 O 1.906337 4.621341 24.889121 ( 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 3.204228 6.192689 20.172287 ( 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 0.018913 6.353913 23.330360 ( 0.0000, 0.0000, 0.0000) 38 O 3.203156 6.215081 22.562600 ( 0.0000, 0.0000, 0.0000) 39 O 1.260548 7.781193 21.383354 ( 0.0000, 0.0000, 0.0000) 40 O 5.154060 7.782610 21.397183 ( 0.0000, 0.0000, 0.0000) 41 O 0.071417 6.251982 26.055666 ( 0.0000, 0.0000, 0.0000) 42 O 4.447266 7.714231 24.715867 ( 0.0000, 0.0000, 0.0000) 43 O 1.984142 7.720772 24.753104 ( 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 0.011067 -0.015494 21.401891 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208937 1.481593 21.481431 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219280 -0.070306 25.000948 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018247 1.464666 24.690557 ( 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 0.010952 3.092560 21.452613 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207339 4.644398 21.453772 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.010302 6.220427 21.444299 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.208111 7.801207 21.466237 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.011393 7.704679 24.659111 ( 0.0000, 0.0000, 0.0000) 68 O 3.262126 -0.072295 26.675390 ( 0.0000, 0.0000, 0.0000) 69 O 1.974549 1.473129 24.777321 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.207031 6.102940 25.174413 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.210597 3.090356 25.247938 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.008056 4.350474 25.059609 ( 0.0000, 0.0000, 0.0000) 73 O 3.234999 2.951483 26.879034 ( 0.0000, 0.0000, 0.0000) 74 O 3.390872 6.289728 26.824875 ( 0.0000, 0.0000, 0.0000) 75 O -0.427586 6.432278 27.371579 ( 0.0000, 0.0000, 0.0000) 76 H -1.443455 6.407043 27.256610 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:43:37 -3.40 +inf -551.504461 3 1 iter: 2 19:44:38 -4.02 -3.44 -551.585350 3 1 iter: 3 19:45:40 -4.29 -2.68 -551.505496 3 1 iter: 4 19:46:41 -4.88 -3.37 -551.504801 3 1 iter: 5 19:47:42 -5.19 -3.95 -551.504564 2 1 iter: 6 19:48:43 -5.38 -3.97 -551.504680 2 1 iter: 7 19:49:44 -5.47 -4.09 -551.504700 2 1 iter: 8 19:50:46 -5.79 -4.23 -551.505091 2 1 iter: 9 19:51:47 -6.04 -4.00 -551.504242 2 1 iter: 10 19:52:48 -5.94 -3.66 -551.505131 3 1 iter: 11 19:53:50 -6.19 -4.06 -551.504583 3 1 iter: 12 19:54:51 -6.61 -4.48 -551.504659 2 1 iter: 13 19:55:52 -6.99 -4.67 -551.504616 2 1 iter: 14 19:56:53 -7.19 -4.74 -551.504648 2 1 iter: 15 19:57:55 -7.15 -4.74 -551.504497 2 1 iter: 16 19:58:56 -7.40 -4.47 -551.504767 2 1 iter: 17 19:59:58 -7.50 -4.55 -551.504592 2 1 Converged after 17 iterations. Dipole moment: (-65.296770, -24.169412, -0.681006) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.173294 Potential: -611.161102 External: +0.000000 XC: -409.939896 Entropy (-ST): -1.538285 Local: +26.192255 -------------------------- Free energy: -552.273734 Extrapolated: -551.504592 Dipole-layer corrected work functions: 5.684864, 7.750977 eV Fermi level: -6.71792 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.83326 0.50675 0 341 -6.81417 0.48242 0 342 -6.68538 0.27957 0 343 -6.67595 0.26439 1 340 -6.82643 0.49831 1 341 -6.79086 0.44978 1 342 -6.72898 0.35174 1 343 -6.69108 0.28886 No gap Forces in eV/Ang: 0 O 0.00126 0.00466 -0.30130 1 O -0.00318 -0.00230 0.48509 2 O -0.45851 -0.00651 -0.66006 3 O 0.45707 -0.00660 -0.66116 4 O 0.00387 0.01218 0.00531 5 O 0.00393 0.05194 0.16289 6 O 0.00331 0.02522 -0.08855 7 O 0.00076 0.02444 -0.07384 8 O -0.00059 -0.00227 0.01150 9 O -0.00656 -0.00589 0.01325 10 O -0.00605 -0.00444 0.02118 11 O 0.01318 0.00096 0.00694 12 O -0.00429 -0.00272 0.00332 13 O -0.01793 0.01736 0.03237 14 O -0.00093 -0.01166 -0.36061 15 O -0.00304 0.00561 0.54069 16 O -0.44885 -0.00019 -0.64794 17 O 0.44767 -0.00044 -0.64973 18 O 0.00265 0.00398 -0.00746 19 O 0.00938 -0.08867 0.58841 20 O -0.04676 -0.01738 -0.04746 21 O 0.05155 -0.01755 -0.02939 22 O -0.02909 -0.00667 0.02468 23 O 0.00465 0.02017 -0.03706 24 O -0.01984 0.00459 -0.01880 25 O 0.00176 -0.00777 0.00388 26 O -0.00518 0.01711 -0.00840 27 O -0.00715 0.01112 0.01564 28 O -0.01076 0.02929 -0.00324 29 O -0.00178 0.00604 -0.34140 30 O -0.00250 0.00874 0.53413 31 O -0.45792 0.00586 -0.66136 32 O 0.45566 0.00660 -0.66204 33 O -0.00731 0.01772 -0.00778 34 O 0.00783 0.03777 0.43903 35 O 0.00277 -0.04497 -0.07349 36 O 0.00251 -0.04301 -0.05953 37 O -0.00334 0.01202 -0.00525 38 O 0.00633 -0.01092 0.00806 39 O -0.00901 -0.01016 0.01202 40 O 0.00597 -0.00030 -0.01893 41 O -0.01244 -0.03200 -0.02058 42 O -0.00048 0.02270 0.00712 43 O -0.00987 0.00502 0.01350 44 O -0.00098 0.00333 1.48068 45 O -0.00065 -0.01114 1.40769 46 O -0.00090 0.01552 1.41123 47 Ru 0.00017 -0.00355 1.63303 48 Ru 0.00436 0.08544 -2.42126 49 Ru 0.00794 0.00161 0.01937 50 Ru -0.00378 0.13291 -0.30115 51 Ru 0.00132 -0.00278 0.03060 52 Ru -0.00450 -0.01479 -0.00975 53 Ru 0.00542 0.01632 0.00311 54 Ru -0.01847 0.01525 -0.01651 55 Ru -0.00012 -0.00632 1.65338 56 Ru 0.00397 -0.00749 -2.37945 57 Ru 0.01002 -0.13505 0.36065 58 Ru -0.00230 -0.01670 -0.26587 59 Ru -0.00689 -0.00825 -0.00535 60 Ru -0.01060 0.01371 -0.00612 61 Ru -0.00008 0.00527 1.64213 62 Ru 0.00508 -0.08082 -2.42152 63 Ru 0.00714 0.05631 0.33350 64 Ru -0.00441 -0.13902 -0.37508 65 Ru -0.00955 0.00558 0.01877 66 Ru -0.00752 0.01359 -0.01387 67 Ru -0.01288 0.00211 0.02031 68 O 0.01969 0.00083 0.00638 69 O -0.01385 0.01473 -0.00945 70 Ti 0.00127 0.01006 0.05006 71 Ti -0.02339 -0.00055 0.05666 72 Ti 0.01952 0.00574 0.00206 73 O -0.00719 -0.00369 0.01926 74 O -0.03731 -0.03737 -0.01065 75 O -0.04450 0.00320 0.05264 76 H -0.02875 -0.00242 0.00621 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.203526 -0.005944 20.132548 ( 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 0.026067 -0.028440 23.377070 ( 0.0000, 0.0000, 0.0000) 9 O 3.202276 -0.027230 22.797777 ( 0.0000, 0.0000, 0.0000) 10 O 1.241981 1.533701 21.421885 ( 0.0000, 0.0000, 0.0000) 11 O 5.169978 1.533692 21.430439 ( 0.0000, 0.0000, 0.0000) 12 O 0.013099 -0.089067 25.716983 ( 0.0000, 0.0000, 0.0000) 13 O 4.459012 1.480948 24.749285 ( 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 3.204038 3.094295 20.176313 ( 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 0.025307 3.028294 23.438508 ( 0.0000, 0.0000, 0.0000) 23 O 3.202267 3.072668 22.557041 ( 0.0000, 0.0000, 0.0000) 24 O 1.233630 4.647073 21.441920 ( 0.0000, 0.0000, 0.0000) 25 O 5.176903 4.646793 21.444527 ( 0.0000, 0.0000, 0.0000) 26 O 0.008092 2.911931 26.063939 ( 0.0000, 0.0000, 0.0000) 27 O 4.522041 4.623009 24.845869 ( 0.0000, 0.0000, 0.0000) 28 O 1.907882 4.625195 24.891515 ( 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 3.203090 6.192842 20.173179 ( 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 0.018252 6.351599 23.331926 ( 0.0000, 0.0000, 0.0000) 38 O 3.202590 6.214092 22.562496 ( 0.0000, 0.0000, 0.0000) 39 O 1.257737 7.783258 21.385896 ( 0.0000, 0.0000, 0.0000) 40 O 5.154956 7.783807 21.396632 ( 0.0000, 0.0000, 0.0000) 41 O 0.079098 6.256594 26.060214 ( 0.0000, 0.0000, 0.0000) 42 O 4.447910 7.711654 24.721930 ( 0.0000, 0.0000, 0.0000) 43 O 1.983239 7.723763 24.747220 ( 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 0.008807 -0.014294 21.405324 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205860 1.480072 21.481304 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218904 -0.068950 25.001041 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015325 1.467128 24.690391 ( 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 0.008815 3.093116 21.454627 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207051 4.644689 21.455410 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.010258 6.221465 21.446997 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.206426 7.802887 21.464113 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.009467 7.704511 24.662349 ( 0.0000, 0.0000, 0.0000) 68 O 3.258156 -0.076675 26.674928 ( 0.0000, 0.0000, 0.0000) 69 O 1.973353 1.473876 24.776768 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.202610 6.104030 25.174971 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.204392 3.090157 25.252383 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007913 4.355125 25.057592 ( 0.0000, 0.0000, 0.0000) 73 O 3.229589 2.949084 26.882930 ( 0.0000, 0.0000, 0.0000) 74 O 3.376072 6.288877 26.826510 ( 0.0000, 0.0000, 0.0000) 75 O -0.453778 6.428736 27.368516 ( 0.0000, 0.0000, 0.0000) 76 H -1.471366 6.394138 27.231028 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:02:10 -2.33 +inf -551.555363 3 1 iter: 2 20:03:11 -2.61 -2.75 -555.299212 3 1 iter: 3 20:04:13 -2.93 -1.80 -551.511561 3 1 iter: 4 20:05:14 -3.43 -3.10 -551.505502 3 1 iter: 5 20:06:15 -3.93 -3.38 -551.505181 3 1 iter: 6 20:07:17 -4.19 -3.49 -551.505309 3 1 iter: 7 20:08:18 -4.47 -3.53 -551.503914 3 1 iter: 8 20:09:20 -4.44 -3.41 -551.508420 3 1 iter: 9 20:10:21 -4.79 -3.31 -551.504133 2 1 iter: 10 20:11:22 -5.05 -3.79 -551.503625 3 1 iter: 11 20:12:24 -5.43 -3.95 -551.503620 3 1 iter: 12 20:13:25 -5.67 -3.98 -551.504263 3 1 iter: 13 20:14:26 -5.98 -3.98 -551.503534 2 1 iter: 14 20:15:28 -6.29 -4.11 -551.503645 2 1 iter: 15 20:16:29 -6.30 -4.32 -551.503648 2 1 iter: 16 20:17:31 -6.30 -4.42 -551.503522 2 1 iter: 17 20:18:32 -6.45 -4.45 -551.503481 2 1 iter: 18 20:19:33 -6.65 -4.41 -551.503846 2 1 iter: 19 20:20:35 -6.92 -4.27 -551.503529 2 1 iter: 20 20:21:36 -7.00 -4.61 -551.503545 2 1 iter: 21 20:22:38 -6.97 -4.84 -551.503637 2 1 iter: 22 20:23:40 -7.20 -4.84 -551.503587 2 1 iter: 23 20:24:41 -7.53 -5.03 -551.503550 2 1 Converged after 23 iterations. Dipole moment: (-65.344825, -24.276410, -0.687458) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.858424 Potential: -610.946725 External: +0.000000 XC: -409.846180 Entropy (-ST): -1.537576 Local: +26.199719 -------------------------- Free energy: -552.272337 Extrapolated: -551.503550 Dipole-layer corrected work functions: 5.684793, 7.770481 eV Fermi level: -6.72764 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.84428 0.50834 0 341 -6.82394 0.48248 0 342 -6.69481 0.27911 0 343 -6.68429 0.26221 1 340 -6.83630 0.49850 1 341 -6.80104 0.45047 1 342 -6.73867 0.35171 1 343 -6.70063 0.28860 No gap Forces in eV/Ang: 0 O 0.00153 0.00609 -0.30140 1 O -0.00234 -0.00376 0.48492 2 O -0.45844 -0.00663 -0.66002 3 O 0.45704 -0.00681 -0.66097 4 O 0.00711 0.01618 0.01213 5 O 0.00417 0.05565 0.17824 6 O 0.00356 0.02585 -0.08807 7 O -0.00067 0.02618 -0.07522 8 O -0.01001 -0.00801 0.01007 9 O -0.00689 -0.01258 -0.00430 10 O 0.01625 -0.00356 0.01155 11 O -0.00633 0.00121 0.02401 12 O -0.02378 0.02789 -0.00567 13 O -0.01104 0.00344 0.03232 14 O -0.00107 -0.01162 -0.36048 15 O -0.00299 0.00545 0.54124 16 O -0.44884 0.00013 -0.64778 17 O 0.44792 -0.00011 -0.64945 18 O -0.00430 0.00120 -0.01313 19 O 0.00493 -0.08768 0.59560 20 O -0.04786 -0.01723 -0.04606 21 O 0.05126 -0.01739 -0.03088 22 O -0.03381 -0.04664 -0.04232 23 O -0.00427 0.00022 -0.03832 24 O 0.00994 0.00717 -0.01100 25 O -0.01372 0.00125 0.00543 26 O 0.02366 -0.04036 0.01781 27 O -0.04582 0.04106 0.04744 28 O -0.03880 0.01226 -0.00152 29 O -0.00244 0.00530 -0.34108 30 O -0.00205 0.00932 0.53527 31 O -0.45775 0.00564 -0.66136 32 O 0.45559 0.00654 -0.66174 33 O -0.00427 0.02442 -0.01771 34 O 0.00853 0.03839 0.44801 35 O 0.00290 -0.04492 -0.07217 36 O 0.00095 -0.04456 -0.06118 37 O -0.01294 0.03241 0.02269 38 O 0.00429 0.02100 -0.00236 39 O 0.02782 -0.01581 0.01846 40 O -0.03497 -0.01555 -0.00660 41 O -0.03178 -0.01685 0.07439 42 O -0.01895 0.03334 -0.01978 43 O 0.01016 -0.02801 0.04734 44 O -0.00099 0.00247 1.48144 45 O -0.00036 -0.01078 1.40834 46 O -0.00077 0.01579 1.41159 47 Ru 0.00037 -0.00408 1.63344 48 Ru 0.00369 0.08566 -2.42047 49 Ru 0.00493 0.00257 0.00019 50 Ru -0.00217 0.12796 -0.29284 51 Ru 0.01368 -0.01396 -0.01316 52 Ru 0.02249 0.03004 0.01060 53 Ru -0.02630 -0.00261 -0.02153 54 Ru 0.00722 -0.01221 0.02165 55 Ru -0.00020 -0.00624 1.65385 56 Ru 0.00308 -0.00714 -2.37841 57 Ru 0.01015 -0.13356 0.36617 58 Ru 0.00073 -0.01281 -0.25752 59 Ru 0.00740 0.00519 -0.02779 60 Ru -0.01731 0.00505 -0.03273 61 Ru -0.00022 0.00577 1.64238 62 Ru 0.00467 -0.08099 -2.42097 63 Ru 0.00480 0.05619 0.33450 64 Ru -0.00328 -0.13885 -0.36593 65 Ru -0.02044 -0.00572 -0.01778 66 Ru 0.00106 -0.02168 0.03369 67 Ru 0.02053 -0.00069 0.00232 68 O 0.02590 0.00879 0.04114 69 O -0.02122 0.03057 0.00295 70 Ti 0.01045 0.00222 -0.01687 71 Ti 0.04667 0.03240 0.04183 72 Ti -0.02512 0.01041 0.00352 73 O 0.00370 0.02179 0.00799 74 O 0.00718 -0.00141 -0.00156 75 O -0.02645 -0.07303 -0.05067 76 H 0.05881 0.01765 0.05162 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO 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 3.204839 -0.005657 20.133268 ( 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 0.027751 -0.029317 23.377044 ( 0.0000, 0.0000, 0.0000) 9 O 3.201852 -0.027966 22.797343 ( 0.0000, 0.0000, 0.0000) 10 O 1.243734 1.533280 21.420084 ( 0.0000, 0.0000, 0.0000) 11 O 5.170725 1.533284 21.431046 ( 0.0000, 0.0000, 0.0000) 12 O 0.011762 -0.088818 25.716775 ( 0.0000, 0.0000, 0.0000) 13 O 4.459491 1.479418 24.748816 ( 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 3.204014 3.094264 20.175978 ( 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 0.025374 3.025253 23.436409 ( 0.0000, 0.0000, 0.0000) 23 O 3.201866 3.072605 22.556949 ( 0.0000, 0.0000, 0.0000) 24 O 1.234173 4.647143 21.441290 ( 0.0000, 0.0000, 0.0000) 25 O 5.176491 4.646454 21.443293 ( 0.0000, 0.0000, 0.0000) 26 O 0.010283 2.908590 26.065601 ( 0.0000, 0.0000, 0.0000) 27 O 4.520823 4.622046 24.846023 ( 0.0000, 0.0000, 0.0000) 28 O 1.906076 4.623749 24.890302 ( 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 3.203476 6.193286 20.172568 ( 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 0.017962 6.353143 23.331302 ( 0.0000, 0.0000, 0.0000) 38 O 3.202783 6.214874 22.562666 ( 0.0000, 0.0000, 0.0000) 39 O 1.259106 7.781876 21.384835 ( 0.0000, 0.0000, 0.0000) 40 O 5.154337 7.783199 21.396653 ( 0.0000, 0.0000, 0.0000) 41 O 0.073853 6.253608 26.057868 ( 0.0000, 0.0000, 0.0000) 42 O 4.447389 7.713783 24.718511 ( 0.0000, 0.0000, 0.0000) 43 O 1.983403 7.722239 24.751215 ( 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 0.010075 -0.015020 21.403723 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207589 1.480984 21.481570 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218881 -0.069206 25.001499 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016678 1.466202 24.690582 ( 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 0.009812 3.092708 21.453046 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206627 4.644803 21.454525 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.009743 6.220921 21.445800 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.207144 7.802314 21.465476 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.010224 7.704892 24.661130 ( 0.0000, 0.0000, 0.0000) 68 O 3.260486 -0.074862 26.675930 ( 0.0000, 0.0000, 0.0000) 69 O 1.973624 1.474454 24.777634 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.204840 6.103963 25.175059 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.207656 3.090620 25.251510 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007772 4.352656 25.058673 ( 0.0000, 0.0000, 0.0000) 73 O 3.231874 2.950639 26.882181 ( 0.0000, 0.0000, 0.0000) 74 O 3.383193 6.289670 26.825919 ( 0.0000, 0.0000, 0.0000) 75 O -0.439258 6.430143 27.371065 ( 0.0000, 0.0000, 0.0000) 76 H -1.455816 6.400530 27.246611 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:26:53 -2.86 +inf -551.531931 3 1 iter: 2 20:27:54 -3.04 -2.93 -553.056301 3 1 iter: 3 20:28:55 -3.32 -1.99 -551.508163 3 1 iter: 4 20:29:57 -3.88 -3.36 -551.506964 3 1 iter: 5 20:30:58 -4.36 -3.70 -551.506798 3 1 iter: 6 20:31:59 -4.61 -3.70 -551.507216 3 1 iter: 7 20:33:01 -4.97 -3.69 -551.505941 2 1 iter: 8 20:34:02 -4.98 -3.84 -551.507527 2 1 iter: 9 20:35:03 -5.35 -3.65 -551.506022 2 1 iter: 10 20:36:04 -5.64 -4.13 -551.505781 2 1 iter: 11 20:37:05 -5.89 -4.10 -551.505830 2 1 iter: 12 20:38:07 -6.20 -4.18 -551.506314 3 1 iter: 13 20:39:08 -6.54 -4.19 -551.505829 2 1 iter: 14 20:40:10 -6.75 -4.32 -551.505937 2 1 iter: 15 20:41:11 -6.78 -4.57 -551.505960 2 1 iter: 16 20:42:12 -6.84 -4.67 -551.505860 2 1 iter: 17 20:43:13 -7.04 -4.60 -551.505885 2 1 iter: 18 20:44:15 -7.21 -4.74 -551.506030 2 1 iter: 19 20:45:16 -7.52 -4.61 -551.505895 2 1 Converged after 19 iterations. Dipole moment: (-65.144879, -24.276493, -0.684139) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.924670 Potential: -610.981771 External: +0.000000 XC: -409.877538 Entropy (-ST): -1.537806 Local: +26.197646 -------------------------- Free energy: -552.274798 Extrapolated: -551.505895 Dipole-layer corrected work functions: 5.684899, 7.760519 eV Fermi level: -6.72271 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.83865 0.50749 0 341 -6.81892 0.48236 0 342 -6.69008 0.27944 0 343 -6.67996 0.26315 1 340 -6.83129 0.49839 1 341 -6.79589 0.45013 1 342 -6.73381 0.35182 1 343 -6.69573 0.28864 No gap Forces in eV/Ang: 0 O 0.00136 0.00532 -0.30122 1 O -0.00300 -0.00325 0.48561 2 O -0.45845 -0.00660 -0.66016 3 O 0.45708 -0.00670 -0.66117 4 O 0.00101 0.00948 0.00550 5 O 0.00425 0.05369 0.16812 6 O 0.00348 0.02576 -0.08805 7 O -0.00016 0.02521 -0.07462 8 O -0.00804 -0.00140 0.00226 9 O -0.00499 -0.00228 0.00640 10 O 0.00230 -0.00214 0.02129 11 O 0.00365 -0.00296 0.01174 12 O -0.00847 0.00655 0.00229 13 O -0.00927 0.01389 0.02853 14 O -0.00105 -0.01164 -0.36053 15 O -0.00301 0.00561 0.54127 16 O -0.44885 0.00000 -0.64799 17 O 0.44779 -0.00024 -0.64973 18 O -0.00031 0.00313 -0.00950 19 O 0.00739 -0.08858 0.58709 20 O -0.04738 -0.01699 -0.04573 21 O 0.05142 -0.01738 -0.02940 22 O -0.02799 -0.01409 -0.00699 23 O 0.00096 0.01261 -0.03616 24 O -0.00592 0.00574 -0.01331 25 O -0.00509 -0.00371 0.00497 26 O 0.00200 0.00126 0.00255 27 O -0.01222 0.02936 0.02667 28 O -0.00899 0.02662 0.00554 29 O -0.00208 0.00548 -0.34106 30 O -0.00223 0.00903 0.53488 31 O -0.45783 0.00574 -0.66146 32 O 0.45564 0.00650 -0.66200 33 O -0.00620 0.01783 -0.00634 34 O 0.00692 0.03780 0.44099 35 O 0.00326 -0.04479 -0.07303 36 O 0.00136 -0.04303 -0.06067 37 O -0.00565 0.01318 0.00776 38 O 0.00513 -0.00411 0.00139 39 O 0.00274 -0.00765 0.01726 40 O -0.01014 -0.00132 -0.00865 41 O -0.03849 -0.02082 0.00580 42 O -0.00379 0.01935 0.00258 43 O 0.00206 -0.00103 0.01783 44 O -0.00100 0.00274 1.48097 45 O -0.00053 -0.01109 1.40797 46 O -0.00079 0.01574 1.41136 47 Ru 0.00025 -0.00393 1.63291 48 Ru 0.00403 0.08574 -2.42153 49 Ru 0.00661 0.00258 0.01293 50 Ru -0.00276 0.12941 -0.29711 51 Ru 0.00671 -0.00984 0.01154 52 Ru 0.00741 0.00524 0.00175 53 Ru -0.01507 0.00829 0.00363 54 Ru -0.01069 0.00036 0.00432 55 Ru -0.00014 -0.00620 1.65333 56 Ru 0.00349 -0.00718 -2.37985 57 Ru 0.00973 -0.13422 0.36285 58 Ru -0.00053 -0.01308 -0.26163 59 Ru 0.00002 -0.00042 -0.00907 60 Ru -0.00869 0.01096 -0.01830 61 Ru -0.00012 0.00556 1.64197 62 Ru 0.00482 -0.08120 -2.42209 63 Ru 0.00579 0.05719 0.33244 64 Ru -0.00385 -0.13888 -0.36978 65 Ru -0.01126 -0.00104 0.00196 66 Ru -0.00255 -0.00375 0.00600 67 Ru 0.00235 0.00168 0.01356 68 O 0.01911 0.00621 0.01174 69 O -0.01537 0.02112 -0.00080 70 Ti 0.00297 0.00396 0.01444 71 Ti 0.00159 0.01803 0.04229 72 Ti -0.01075 -0.00028 0.00397 73 O -0.00439 0.00637 0.01850 74 O -0.02733 -0.01834 0.00201 75 O 0.05978 -0.04363 0.01647 76 H 0.01278 0.00856 0.03211 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.206743 -0.005169 20.134720 ( 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 0.030505 -0.030060 23.377325 ( 0.0000, 0.0000, 0.0000) 9 O 3.200768 -0.028704 22.797870 ( 0.0000, 0.0000, 0.0000) 10 O 1.246220 1.532947 21.417228 ( 0.0000, 0.0000, 0.0000) 11 O 5.171329 1.532890 21.431949 ( 0.0000, 0.0000, 0.0000) 12 O 0.009852 -0.087949 25.716837 ( 0.0000, 0.0000, 0.0000) 13 O 4.459554 1.477336 24.749734 ( 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 3.203754 3.094380 20.175856 ( 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 0.025233 3.020714 23.433154 ( 0.0000, 0.0000, 0.0000) 23 O 3.200577 3.072463 22.557699 ( 0.0000, 0.0000, 0.0000) 24 O 1.234279 4.647302 21.440892 ( 0.0000, 0.0000, 0.0000) 25 O 5.175257 4.645995 21.441492 ( 0.0000, 0.0000, 0.0000) 26 O 0.013231 2.904332 26.068831 ( 0.0000, 0.0000, 0.0000) 27 O 4.518092 4.620774 24.848111 ( 0.0000, 0.0000, 0.0000) 28 O 1.902833 4.622517 24.889416 ( 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 3.203854 6.194066 20.171771 ( 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 0.016956 6.355390 23.330985 ( 0.0000, 0.0000, 0.0000) 38 O 3.202617 6.216584 22.562770 ( 0.0000, 0.0000, 0.0000) 39 O 1.260568 7.779831 21.383693 ( 0.0000, 0.0000, 0.0000) 40 O 5.153223 7.782598 21.397208 ( 0.0000, 0.0000, 0.0000) 41 O 0.063218 6.248748 26.053589 ( 0.0000, 0.0000, 0.0000) 42 O 4.446187 7.717927 24.713025 ( 0.0000, 0.0000, 0.0000) 43 O 1.983157 7.720327 24.757718 ( 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 0.011658 -0.015759 21.401521 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209707 1.482411 21.482677 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218520 -0.069156 25.003818 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018342 1.465235 24.691448 ( 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 0.010798 3.092120 21.450008 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205192 4.644963 21.453696 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.008293 6.220183 21.444454 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.207854 7.801853 21.468138 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.010680 7.706113 24.659539 ( 0.0000, 0.0000, 0.0000) 68 O 3.263946 -0.073545 26.678867 ( 0.0000, 0.0000, 0.0000) 69 O 1.973264 1.476109 24.780982 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.207885 6.104700 25.175581 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.211797 3.091887 25.252123 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.006897 4.349052 25.060396 ( 0.0000, 0.0000, 0.0000) 73 O 3.234171 2.953567 26.882992 ( 0.0000, 0.0000, 0.0000) 74 O 3.391750 6.292778 26.825539 ( 0.0000, 0.0000, 0.0000) 75 O -0.414367 6.432345 27.377139 ( 0.0000, 0.0000, 0.0000) 76 H -1.429900 6.408930 27.275900 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:47:28 -2.42 +inf -551.510238 3 1 iter: 2 20:48:29 -3.10 -3.16 -551.519699 3 1 iter: 3 20:49:31 -3.49 -2.92 -551.551669 3 1 iter: 4 20:50:32 -3.74 -2.79 -551.506180 3 1 iter: 5 20:51:34 -4.05 -3.30 -551.505977 3 1 iter: 6 20:52:35 -4.28 -3.56 -551.505185 3 1 iter: 7 20:53:36 -4.50 -3.63 -551.506208 3 1 iter: 8 20:54:37 -4.59 -3.50 -551.504490 2 1 iter: 9 20:55:39 -4.97 -3.70 -551.505401 3 1 iter: 10 20:56:40 -5.29 -3.70 -551.504888 2 1 iter: 11 20:57:41 -5.47 -4.00 -551.504189 3 1 iter: 12 20:58:42 -5.97 -3.87 -551.504641 2 1 iter: 13 20:59:44 -6.17 -4.26 -551.504588 2 1 iter: 14 21:00:45 -6.29 -4.32 -551.504402 2 1 iter: 15 21:01:46 -6.47 -4.16 -551.504521 2 1 iter: 16 21:02:47 -6.52 -4.35 -551.504713 2 1 iter: 17 21:03:49 -6.69 -4.40 -551.504449 2 1 iter: 18 21:04:50 -6.81 -4.40 -551.504697 2 1 iter: 19 21:05:51 -6.97 -4.56 -551.504682 2 1 iter: 20 21:06:52 -7.13 -4.62 -551.504587 2 1 iter: 21 21:07:53 -7.33 -4.74 -551.504584 2 1 iter: 22 21:08:55 -7.54 -4.86 -551.504684 2 1 Converged after 22 iterations. Dipole moment: (-64.474571, -24.326425, -0.678997) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.764297 Potential: -610.821114 External: +0.000000 XC: -409.865902 Entropy (-ST): -1.537914 Local: +26.186992 -------------------------- Free energy: -552.273641 Extrapolated: -551.504684 Dipole-layer corrected work functions: 5.684238, 7.744257 eV Fermi level: -6.71425 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.82868 0.50565 0 341 -6.81095 0.48302 0 342 -6.68184 0.27979 0 343 -6.67250 0.26475 1 340 -6.82285 0.49843 1 341 -6.78714 0.44971 1 342 -6.72568 0.35236 1 343 -6.68769 0.28932 No gap Forces in eV/Ang: 0 O 0.00107 0.00412 -0.30040 1 O -0.00394 -0.00282 0.48696 2 O -0.45808 -0.00678 -0.65957 3 O 0.45679 -0.00678 -0.66063 4 O -0.00783 0.00142 -0.00956 5 O 0.00412 0.05061 0.15852 6 O 0.00305 0.02581 -0.08688 7 O 0.00083 0.02352 -0.07280 8 O -0.00569 0.00053 -0.00450 9 O -0.00356 0.00957 0.01457 10 O -0.02135 -0.00363 0.03186 11 O 0.01700 -0.00886 -0.00575 12 O 0.01112 -0.02038 0.01680 13 O -0.00476 0.03626 0.01223 14 O -0.00102 -0.01182 -0.36028 15 O -0.00296 0.00564 0.54209 16 O -0.44837 -0.00004 -0.64747 17 O 0.44712 -0.00027 -0.64924 18 O 0.00569 0.00566 -0.00504 19 O 0.01001 -0.08984 0.57562 20 O -0.04700 -0.01674 -0.04523 21 O 0.05170 -0.01714 -0.02718 22 O -0.02534 0.02557 0.05300 23 O 0.01065 0.03126 -0.03919 24 O -0.02299 0.00583 -0.01965 25 O 0.01136 -0.00670 0.00904 26 O -0.03228 0.04038 -0.02583 27 O 0.02725 0.00943 -0.00369 28 O 0.02053 0.03981 0.01350 29 O -0.00135 0.00622 -0.34040 30 O -0.00244 0.00896 0.53446 31 O -0.45752 0.00597 -0.66074 32 O 0.45534 0.00653 -0.66149 33 O -0.00930 0.00847 0.00967 34 O 0.00380 0.03774 0.43606 35 O 0.00294 -0.04438 -0.07314 36 O 0.00255 -0.04046 -0.05881 37 O 0.00722 -0.01090 -0.01662 38 O 0.00515 -0.04301 0.00980 39 O -0.02666 0.00639 0.01212 40 O 0.02273 0.01578 -0.01457 41 O -0.01668 -0.00892 -0.06493 42 O 0.01271 0.00519 0.03039 43 O -0.01979 0.03462 -0.02055 44 O -0.00097 0.00290 1.48274 45 O -0.00079 -0.01181 1.41008 46 O -0.00083 0.01615 1.41355 47 Ru 0.00004 -0.00396 1.63264 48 Ru 0.00446 0.08511 -2.41740 49 Ru 0.00956 0.00278 0.03558 50 Ru -0.00340 0.12918 -0.30388 51 Ru -0.00227 -0.00521 0.04187 52 Ru -0.01494 -0.03186 -0.01126 53 Ru 0.00034 0.02487 0.02991 54 Ru -0.03266 0.02731 -0.01767 55 Ru -0.00009 -0.00621 1.65299 56 Ru 0.00400 -0.00672 -2.37611 57 Ru 0.00911 -0.13515 0.36272 58 Ru -0.00203 -0.01104 -0.26837 59 Ru -0.01271 -0.00815 0.03017 60 Ru 0.00537 0.01847 0.00186 61 Ru 0.00000 0.00563 1.64173 62 Ru 0.00494 -0.08128 -2.41852 63 Ru 0.00704 0.05947 0.33403 64 Ru -0.00422 -0.13971 -0.37377 65 Ru 0.00704 0.00776 0.03024 66 Ru -0.00999 0.02728 -0.03590 67 Ru -0.01000 -0.00138 0.02820 68 O -0.00906 -0.00733 -0.02904 69 O -0.00949 0.00421 -0.00728 70 Ti -0.01687 0.00570 0.07114 71 Ti -0.06405 0.00222 0.03998 72 Ti 0.02829 0.00135 0.00490 73 O -0.00577 -0.00116 0.03350 74 O -0.03445 -0.03592 -0.00404 75 O 0.04835 -0.01667 0.03636 76 H -0.03246 -0.00854 -0.02391 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO 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 3.205831 -0.005231 20.134262 ( 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 0.029170 -0.029362 23.377495 ( 0.0000, 0.0000, 0.0000) 9 O 3.201045 -0.028020 22.798505 ( 0.0000, 0.0000, 0.0000) 10 O 1.244921 1.533151 21.418600 ( 0.0000, 0.0000, 0.0000) 11 O 5.170913 1.533130 21.431573 ( 0.0000, 0.0000, 0.0000) 12 O 0.010715 -0.087933 25.717225 ( 0.0000, 0.0000, 0.0000) 13 O 4.459036 1.478963 24.750666 ( 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 3.203632 3.094450 20.176090 ( 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 0.024621 3.022835 23.434820 ( 0.0000, 0.0000, 0.0000) 23 O 3.200725 3.072795 22.557452 ( 0.0000, 0.0000, 0.0000) 24 O 1.233598 4.647383 21.441132 ( 0.0000, 0.0000, 0.0000) 25 O 5.175369 4.646138 21.442266 ( 0.0000, 0.0000, 0.0000) 26 O 0.011633 2.906698 26.067589 ( 0.0000, 0.0000, 0.0000) 27 O 4.518547 4.621741 24.848865 ( 0.0000, 0.0000, 0.0000) 28 O 1.903651 4.624048 24.890303 ( 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 3.203400 6.194104 20.172193 ( 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 0.016769 6.354428 23.331505 ( 0.0000, 0.0000, 0.0000) 38 O 3.202432 6.216003 22.562753 ( 0.0000, 0.0000, 0.0000) 39 O 1.259492 7.780722 21.384647 ( 0.0000, 0.0000, 0.0000) 40 O 5.153613 7.783122 21.396926 ( 0.0000, 0.0000, 0.0000) 41 O 0.066507 6.250748 26.055442 ( 0.0000, 0.0000, 0.0000) 42 O 4.446466 7.716783 24.715530 ( 0.0000, 0.0000, 0.0000) 43 O 1.982766 7.721676 24.755246 ( 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 0.010816 -0.015353 21.402905 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208507 1.481760 21.482589 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218320 -0.068585 25.003779 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017154 1.466202 24.691343 ( 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 0.009962 3.092349 21.451005 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205210 4.645108 21.454292 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.008408 6.220596 21.445491 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.207214 7.802530 21.467171 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.010003 7.705913 24.660837 ( 0.0000, 0.0000, 0.0000) 68 O 3.262213 -0.075185 26.678474 ( 0.0000, 0.0000, 0.0000) 69 O 1.972803 1.476342 24.780591 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.205943 6.105028 25.175856 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.209176 3.091845 25.253737 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.006938 4.350939 25.059677 ( 0.0000, 0.0000, 0.0000) 73 O 3.232097 2.952627 26.884419 ( 0.0000, 0.0000, 0.0000) 74 O 3.386118 6.292344 26.826064 ( 0.0000, 0.0000, 0.0000) 75 O -0.425338 6.430563 27.375375 ( 0.0000, 0.0000, 0.0000) 76 H -1.441474 6.403857 27.264770 ( 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 21:11:07 -3.07 +inf -551.624472 3 1 iter: 2 21:12:08 -2.40 -2.53 -562.275344 3 1 iter: 3 21:13:10 -2.69 -1.58 -551.802281 4 1 iter: 4 21:14:11 -3.16 -2.40 -551.526828 4 1 iter: 5 21:15:12 -3.69 -3.07 -551.509226 3 1 iter: 6 21:16:14 -4.23 -3.67 -551.508153 2 1 iter: 7 21:17:15 -4.70 -3.77 -551.507842 2 1 iter: 8 21:18:16 -4.92 -3.82 -551.506635 3 1 iter: 9 21:19:17 -5.29 -3.99 -551.507369 2 1 iter: 10 21:20:18 -5.46 -3.84 -551.506237 2 1 iter: 11 21:21:20 -5.64 -3.74 -551.507937 3 1 iter: 12 21:22:21 -5.85 -3.75 -551.506501 3 1 iter: 13 21:23:22 -6.09 -4.26 -551.506903 2 1 iter: 14 21:24:24 -6.44 -4.24 -551.506760 2 1 iter: 15 21:25:25 -6.75 -4.44 -551.506693 2 1 iter: 16 21:26:26 -6.95 -4.54 -551.506589 2 1 iter: 17 21:27:27 -7.27 -4.69 -551.506738 2 1 iter: 18 21:28:28 -7.11 -4.54 -551.506538 2 1 iter: 19 21:29:30 -7.54 -4.71 -551.506685 2 1 Converged after 19 iterations. Dipole moment: (-64.547313, -24.359743, -0.681120) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.724001 Potential: -610.798414 External: +0.000000 XC: -409.849294 Entropy (-ST): -1.537609 Local: +26.185828 -------------------------- Free energy: -552.275489 Extrapolated: -551.506685 Dipole-layer corrected work functions: 5.684200, 7.750661 eV Fermi level: -6.71743 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.83245 0.50636 0 341 -6.81412 0.48301 0 342 -6.68486 0.27952 0 343 -6.67511 0.26384 1 340 -6.82608 0.49848 1 341 -6.79051 0.44999 1 342 -6.72882 0.35229 1 343 -6.69080 0.28921 No gap Forces in eV/Ang: 0 O 0.00110 0.00460 -0.30080 1 O -0.00347 -0.00344 0.48653 2 O -0.45873 -0.00678 -0.65917 3 O 0.45742 -0.00682 -0.66018 4 O -0.00282 0.00561 -0.00602 5 O 0.00473 0.05159 0.17031 6 O 0.00270 0.02615 -0.08675 7 O 0.00090 0.02429 -0.07331 8 O -0.00169 -0.00808 0.00553 9 O -0.00594 -0.00062 0.00374 10 O -0.00781 -0.00292 0.02420 11 O 0.00640 -0.00581 0.00446 12 O 0.00044 -0.00261 0.00854 13 O -0.01011 0.02287 0.01212 14 O -0.00107 -0.01186 -0.36023 15 O -0.00288 0.00570 0.54166 16 O -0.44901 0.00011 -0.64696 17 O 0.44787 -0.00012 -0.64869 18 O 0.00387 0.00450 -0.00763 19 O 0.00796 -0.08973 0.58283 20 O -0.04789 -0.01673 -0.04517 21 O 0.05217 -0.01708 -0.02847 22 O -0.02294 0.00409 0.01467 23 O 0.00641 0.01624 -0.03637 24 O -0.00723 0.00487 -0.01525 25 O 0.00318 -0.00019 0.00638 26 O -0.00793 0.01726 -0.00709 27 O -0.00117 0.01418 0.01192 28 O -0.00044 0.02580 0.00669 29 O -0.00159 0.00601 -0.34083 30 O -0.00222 0.00906 0.53422 31 O -0.45814 0.00580 -0.66033 32 O 0.45599 0.00644 -0.66095 33 O -0.00586 0.00946 0.00062 34 O 0.00424 0.03813 0.44372 35 O 0.00229 -0.04445 -0.07260 36 O 0.00264 -0.04122 -0.05925 37 O 0.00333 0.00690 -0.00178 38 O 0.00495 -0.01640 0.00323 39 O -0.00735 0.00241 0.01049 40 O -0.00050 0.00389 -0.01039 41 O -0.00345 -0.01795 -0.00967 42 O -0.00218 0.01719 0.01878 43 O -0.00934 0.01502 0.00406 44 O -0.00097 0.00253 1.48233 45 O -0.00067 -0.01146 1.40948 46 O -0.00081 0.01610 1.41271 47 Ru 0.00012 -0.00426 1.63333 48 Ru 0.00421 0.08509 -2.41716 49 Ru 0.00866 0.00321 0.02612 50 Ru -0.00308 0.12771 -0.30044 51 Ru -0.00019 -0.00568 0.01818 52 Ru -0.00468 -0.01225 -0.00537 53 Ru -0.00448 0.01761 0.01043 54 Ru -0.01975 0.00910 -0.00292 55 Ru -0.00014 -0.00608 1.65354 56 Ru 0.00365 -0.00654 -2.37587 57 Ru 0.00940 -0.13478 0.36542 58 Ru -0.00109 -0.01031 -0.26550 59 Ru -0.00772 -0.00336 0.01963 60 Ru 0.00071 0.01365 -0.01110 61 Ru -0.00007 0.00580 1.64232 62 Ru 0.00481 -0.08123 -2.41839 63 Ru 0.00639 0.05962 0.33554 64 Ru -0.00393 -0.13960 -0.37039 65 Ru 0.00088 0.00523 0.01163 66 Ru -0.00482 0.01020 -0.01199 67 Ru -0.00174 0.00216 0.01103 68 O 0.00538 0.00457 -0.00282 69 O -0.01451 0.00776 -0.00225 70 Ti -0.00326 0.00705 0.03670 71 Ti -0.02731 0.01637 0.03671 72 Ti 0.01122 0.00889 0.00301 73 O 0.00121 0.01244 0.02180 74 O -0.03621 -0.02504 -0.00045 75 O -0.07793 -0.00655 0.02392 76 H -0.01045 0.00283 -0.00063 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.203670 -0.005352 20.133167 ( 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 0.025948 -0.027711 23.377901 ( 0.0000, 0.0000, 0.0000) 9 O 3.201671 -0.026463 22.799913 ( 0.0000, 0.0000, 0.0000) 10 O 1.241875 1.533638 21.421886 ( 0.0000, 0.0000, 0.0000) 11 O 5.169917 1.533722 21.430731 ( 0.0000, 0.0000, 0.0000) 12 O 0.012702 -0.087848 25.718093 ( 0.0000, 0.0000, 0.0000) 13 O 4.457788 1.482732 24.752815 ( 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 3.203340 3.094619 20.176613 ( 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 0.023189 3.027870 23.438613 ( 0.0000, 0.0000, 0.0000) 23 O 3.201084 3.073530 22.556852 ( 0.0000, 0.0000, 0.0000) 24 O 1.232060 4.647575 21.441733 ( 0.0000, 0.0000, 0.0000) 25 O 5.175593 4.646526 21.444147 ( 0.0000, 0.0000, 0.0000) 26 O 0.007946 2.912351 26.064681 ( 0.0000, 0.0000, 0.0000) 27 O 4.519501 4.624084 24.850659 ( 0.0000, 0.0000, 0.0000) 28 O 1.905474 4.627589 24.892411 ( 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 3.202341 6.194191 20.173148 ( 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 0.016329 6.352201 23.332793 ( 0.0000, 0.0000, 0.0000) 38 O 3.202014 6.214685 22.562690 ( 0.0000, 0.0000, 0.0000) 39 O 1.256995 7.782840 21.386958 ( 0.0000, 0.0000, 0.0000) 40 O 5.154458 7.784308 21.396296 ( 0.0000, 0.0000, 0.0000) 41 O 0.074487 6.255419 26.059964 ( 0.0000, 0.0000, 0.0000) 42 O 4.447111 7.714085 24.721529 ( 0.0000, 0.0000, 0.0000) 43 O 1.981917 7.724722 24.749409 ( 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 0.008812 -0.014394 21.406076 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205714 1.480290 21.482391 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217786 -0.067284 25.003601 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014370 1.468448 24.691139 ( 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 0.008006 3.092936 21.453405 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205275 4.645452 21.455639 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.008679 6.221576 21.447886 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.205712 7.804076 21.464943 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.008489 7.705484 24.663852 ( 0.0000, 0.0000, 0.0000) 68 O 3.258140 -0.078938 26.677590 ( 0.0000, 0.0000, 0.0000) 69 O 1.971752 1.476885 24.779610 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.201447 6.105787 25.176444 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.203195 3.091816 25.257525 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.006952 4.355374 25.057865 ( 0.0000, 0.0000, 0.0000) 73 O 3.227225 2.950412 26.887742 ( 0.0000, 0.0000, 0.0000) 74 O 3.372658 6.291232 26.827346 ( 0.0000, 0.0000, 0.0000) 75 O -0.451643 6.426422 27.371196 ( 0.0000, 0.0000, 0.0000) 76 H -1.469006 6.391852 27.238353 ( 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 21:31:42 -2.35 +inf -551.565393 3 1 iter: 2 21:32:44 -2.53 -2.65 -556.628609 3 1 iter: 3 21:33:45 -2.77 -1.75 -551.564541 3 1 iter: 4 21:34:47 -3.39 -2.70 -551.519256 4 1 iter: 5 21:35:48 -3.82 -3.10 -551.508037 3 1 iter: 6 21:36:50 -4.12 -3.48 -551.506868 2 1 iter: 7 21:37:51 -4.48 -3.52 -551.507551 3 1 iter: 8 21:38:52 -4.48 -3.52 -551.505624 2 1 iter: 9 21:39:54 -4.81 -3.57 -551.506294 2 1 iter: 10 21:40:55 -5.04 -3.74 -551.506099 3 1 iter: 11 21:41:56 -5.42 -4.02 -551.505745 2 1 iter: 12 21:42:57 -5.72 -4.11 -551.506800 3 1 iter: 13 21:43:59 -6.04 -3.83 -551.505938 2 1 iter: 14 21:45:00 -6.20 -4.21 -551.505583 2 1 iter: 15 21:46:01 -6.45 -4.12 -551.505735 2 1 iter: 16 21:47:02 -6.64 -4.36 -551.505850 2 1 iter: 17 21:48:04 -6.54 -4.41 -551.505608 2 1 iter: 18 21:49:05 -6.62 -4.41 -551.505821 2 1 iter: 19 21:50:06 -6.86 -4.65 -551.505701 2 1 iter: 20 21:51:07 -7.08 -4.81 -551.505655 2 1 iter: 21 21:52:08 -7.25 -4.60 -551.505672 2 1 iter: 22 21:53:09 -7.42 -4.72 -551.505807 2 1 Converged after 22 iterations. Dipole moment: (-64.705231, -24.448605, -0.687019) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.539754 Potential: -610.681176 External: +0.000000 XC: -409.791543 Entropy (-ST): -1.536919 Local: +26.195618 -------------------------- Free energy: -552.274266 Extrapolated: -551.505807 Dipole-layer corrected work functions: 5.684300, 7.768657 eV Fermi level: -6.72648 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.84275 0.50788 0 341 -6.82310 0.48291 0 342 -6.69372 0.27922 0 343 -6.68282 0.26171 1 340 -6.83526 0.49865 1 341 -6.80000 0.45063 1 342 -6.73783 0.35223 1 343 -6.69960 0.28880 No gap Forces in eV/Ang: 0 O 0.00131 0.00599 -0.30057 1 O -0.00256 -0.00432 0.48660 2 O -0.45807 -0.00672 -0.65966 3 O 0.45678 -0.00684 -0.66054 4 O 0.00260 0.01214 0.00558 5 O 0.00531 0.05487 0.18520 6 O 0.00342 0.02682 -0.08618 7 O -0.00083 0.02624 -0.07447 8 O -0.00949 -0.01231 0.01044 9 O -0.00558 -0.01084 -0.01240 10 O 0.01522 -0.00114 0.01420 11 O -0.01146 -0.00228 0.02321 12 O -0.01966 0.02917 -0.00122 13 O -0.00580 0.00695 0.01428 14 O -0.00116 -0.01191 -0.35957 15 O -0.00282 0.00538 0.54215 16 O -0.44846 0.00013 -0.64737 17 O 0.44755 -0.00009 -0.64899 18 O -0.00250 0.00145 -0.01376 19 O 0.00387 -0.08871 0.59226 20 O -0.04843 -0.01669 -0.04357 21 O 0.05151 -0.01709 -0.02956 22 O -0.02606 -0.03278 -0.05134 23 O -0.00215 -0.00631 -0.03510 24 O 0.02237 0.00417 -0.00842 25 O -0.01344 0.00734 0.00638 26 O 0.02275 -0.03856 0.02184 27 O -0.03892 0.03926 0.03937 28 O -0.03176 0.00332 0.00630 29 O -0.00225 0.00523 -0.33999 30 O -0.00176 0.00924 0.53576 31 O -0.45740 0.00572 -0.66092 32 O 0.45533 0.00652 -0.66125 33 O -0.00153 0.01637 -0.01251 34 O 0.00557 0.03860 0.45381 35 O 0.00300 -0.04453 -0.07108 36 O 0.00065 -0.04301 -0.06063 37 O -0.00634 0.02977 0.02696 38 O 0.00394 0.02145 -0.00618 39 O 0.03188 -0.00637 0.01486 40 O -0.04063 -0.01452 0.00039 41 O -0.02898 -0.01812 0.07905 42 O -0.02104 0.02777 -0.01097 43 O 0.01233 -0.02290 0.04145 44 O -0.00098 0.00232 1.48193 45 O -0.00039 -0.01128 1.40876 46 O -0.00070 0.01589 1.41206 47 Ru 0.00033 -0.00412 1.63323 48 Ru 0.00359 0.08589 -2.41820 49 Ru 0.00576 0.00451 0.00609 50 Ru -0.00180 0.12462 -0.29135 51 Ru 0.00811 -0.01015 -0.02027 52 Ru 0.01987 0.03133 0.01180 53 Ru -0.02537 0.00007 -0.01940 54 Ru 0.00302 -0.02331 0.02951 55 Ru -0.00022 -0.00626 1.65348 56 Ru 0.00283 -0.00694 -2.37622 57 Ru 0.00959 -0.13373 0.37060 58 Ru 0.00163 -0.00872 -0.25608 59 Ru 0.00605 0.00735 -0.00782 60 Ru -0.00793 0.00233 -0.03451 61 Ru -0.00020 0.00587 1.64202 62 Ru 0.00445 -0.08117 -2.41850 63 Ru 0.00410 0.05937 0.33658 64 Ru -0.00316 -0.13893 -0.36144 65 Ru -0.01318 -0.00416 -0.02313 66 Ru 0.00438 -0.02512 0.03615 67 Ru 0.01822 0.00787 -0.00890 68 O 0.01546 0.01327 0.03751 69 O -0.01950 0.02036 0.00614 70 Ti 0.01573 0.00512 -0.03702 71 Ti 0.04783 0.04271 0.02622 72 Ti -0.03367 0.01274 0.00219 73 O 0.00544 0.03060 0.01018 74 O 0.02376 0.00813 0.02162 75 O -0.03685 -0.07455 -0.04474 76 H 0.06292 0.01867 0.04404 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.204695 -0.005083 20.133845 ( 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 0.027363 -0.028281 23.378015 ( 0.0000, 0.0000, 0.0000) 9 O 3.201163 -0.026944 22.799895 ( 0.0000, 0.0000, 0.0000) 10 O 1.243267 1.533400 21.420440 ( 0.0000, 0.0000, 0.0000) 11 O 5.170326 1.533435 21.431273 ( 0.0000, 0.0000, 0.0000) 12 O 0.011623 -0.087414 25.718099 ( 0.0000, 0.0000, 0.0000) 13 O 4.457968 1.481637 24.752922 ( 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 3.203247 3.094660 20.176425 ( 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 0.023114 3.025455 23.436757 ( 0.0000, 0.0000, 0.0000) 23 O 3.200537 3.073458 22.556977 ( 0.0000, 0.0000, 0.0000) 24 O 1.232358 4.647658 21.441374 ( 0.0000, 0.0000, 0.0000) 25 O 5.175026 4.646316 21.443180 ( 0.0000, 0.0000, 0.0000) 26 O 0.009652 2.909849 26.066324 ( 0.0000, 0.0000, 0.0000) 27 O 4.518152 4.623443 24.851497 ( 0.0000, 0.0000, 0.0000) 28 O 1.903783 4.626721 24.891827 ( 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 3.202588 6.194606 20.172699 ( 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 0.015914 6.353489 23.332562 ( 0.0000, 0.0000, 0.0000) 38 O 3.202033 6.215511 22.562765 ( 0.0000, 0.0000, 0.0000) 39 O 1.257979 7.781765 21.386273 ( 0.0000, 0.0000, 0.0000) 40 O 5.153786 7.783906 21.396510 ( 0.0000, 0.0000, 0.0000) 41 O 0.069173 6.252793 26.057885 ( 0.0000, 0.0000, 0.0000) 42 O 4.446501 7.716191 24.718707 ( 0.0000, 0.0000, 0.0000) 43 O 1.981897 7.723615 24.752911 ( 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 0.009728 -0.014878 21.404784 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206990 1.481108 21.482867 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217594 -0.067280 25.004523 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015306 1.467783 24.691579 ( 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 0.008644 3.092637 21.452018 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204698 4.645563 21.454999 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.008046 6.221172 21.447010 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.206189 7.803714 21.466322 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.008918 7.706102 24.662893 ( 0.0000, 0.0000, 0.0000) 68 O 3.259981 -0.077842 26.678926 ( 0.0000, 0.0000, 0.0000) 69 O 1.971679 1.477653 24.781024 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.203237 6.106063 25.176672 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.205676 3.092554 25.257543 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.006523 4.353425 25.058783 ( 0.0000, 0.0000, 0.0000) 73 O 3.228712 2.951984 26.887880 ( 0.0000, 0.0000, 0.0000) 74 O 3.377857 6.292537 26.827228 ( 0.0000, 0.0000, 0.0000) 75 O -0.438639 6.427452 27.374024 ( 0.0000, 0.0000, 0.0000) 76 H -1.455169 6.396695 27.253211 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:55:22 -2.94 +inf -551.640824 3 1 iter: 2 21:56:23 -2.35 -2.51 -563.625728 3 1 iter: 3 21:57:24 -2.63 -1.56 -551.892515 4 1 iter: 4 21:58:25 -3.04 -2.34 -551.526476 4 1 iter: 5 21:59:27 -3.59 -3.12 -551.511406 3 1 iter: 6 22:00:28 -4.17 -3.58 -551.510125 3 1 iter: 7 22:01:29 -4.59 -3.70 -551.509641 3 1 iter: 8 22:02:31 -4.82 -3.74 -551.508499 3 1 iter: 9 22:03:32 -5.06 -3.84 -551.507840 2 1 iter: 10 22:04:33 -5.35 -4.02 -551.510105 2 1 iter: 11 22:05:35 -5.51 -3.56 -551.507567 2 1 iter: 12 22:06:36 -5.79 -4.09 -551.507547 2 1 iter: 13 22:07:37 -6.00 -4.11 -551.507721 2 1 iter: 14 22:08:38 -6.41 -4.31 -551.507956 2 1 iter: 15 22:09:40 -6.55 -4.33 -551.507636 2 1 iter: 16 22:10:41 -6.85 -4.25 -551.507987 2 1 iter: 17 22:11:42 -6.98 -4.34 -551.507801 2 1 iter: 18 22:12:43 -6.92 -4.63 -551.507744 2 1 iter: 19 22:13:44 -7.06 -4.57 -551.507817 2 1 iter: 20 22:14:46 -7.18 -4.81 -551.507913 2 1 iter: 21 22:15:47 -7.61 -4.73 -551.507776 2 1 Converged after 21 iterations. Dipole moment: (-64.411267, -24.478263, -0.683344) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.474716 Potential: -610.610436 External: +0.000000 XC: -409.796860 Entropy (-ST): -1.537433 Local: +26.193520 -------------------------- Free energy: -552.276493 Extrapolated: -551.507776 Dipole-layer corrected work functions: 5.684968, 7.758174 eV Fermi level: -6.72157 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.83770 0.50771 0 341 -6.81759 0.48211 0 342 -6.68900 0.27953 0 343 -6.67815 0.26208 1 340 -6.83007 0.49830 1 341 -6.79482 0.45024 1 342 -6.73263 0.35174 1 343 -6.69438 0.28829 No gap Forces in eV/Ang: 0 O 0.00116 0.00538 -0.30156 1 O -0.00311 -0.00375 0.48686 2 O -0.45888 -0.00655 -0.66011 3 O 0.45763 -0.00662 -0.66101 4 O -0.00330 0.00679 -0.00084 5 O 0.00497 0.05351 0.17550 6 O 0.00290 0.02688 -0.08718 7 O -0.00003 0.02549 -0.07516 8 O -0.00976 -0.00610 0.00239 9 O -0.00394 -0.00172 -0.00348 10 O 0.00196 -0.00114 0.02167 11 O -0.00157 -0.00620 0.01105 12 O -0.00752 0.00864 0.00295 13 O -0.00590 0.01636 0.00953 14 O -0.00116 -0.01171 -0.36113 15 O -0.00283 0.00548 0.54165 16 O -0.44925 -0.00010 -0.64788 17 O 0.44823 -0.00032 -0.64955 18 O 0.00058 0.00215 -0.01251 19 O 0.00552 -0.08921 0.58339 20 O -0.04854 -0.01647 -0.04433 21 O 0.05212 -0.01708 -0.02951 22 O -0.02101 -0.00611 -0.01679 23 O 0.00317 0.00698 -0.03497 24 O 0.00829 0.00381 -0.01200 25 O -0.00435 0.00336 0.00650 26 O 0.00422 -0.00115 0.00501 27 O -0.01062 0.02947 0.01856 28 O -0.00777 0.01728 0.01269 29 O -0.00196 0.00536 -0.34138 30 O -0.00189 0.00879 0.53499 31 O -0.45827 0.00577 -0.66134 32 O 0.45620 0.00646 -0.66178 33 O -0.00308 0.01238 -0.00407 34 O 0.00374 0.03857 0.44759 35 O 0.00287 -0.04443 -0.07287 36 O 0.00136 -0.04166 -0.06145 37 O 0.00016 0.01039 0.01000 38 O 0.00470 -0.00376 -0.00151 39 O 0.01041 -0.00004 0.01319 40 O -0.01669 -0.00262 -0.00318 41 O -0.04694 -0.01857 0.01325 42 O -0.00667 0.01597 0.00910 43 O 0.00641 0.00183 0.01395 44 O -0.00099 0.00267 1.47859 45 O -0.00052 -0.01153 1.40540 46 O -0.00071 0.01569 1.40876 47 Ru 0.00022 -0.00386 1.63403 48 Ru 0.00384 0.08618 -2.42273 49 Ru 0.00700 0.00473 0.01649 50 Ru -0.00214 0.12589 -0.29792 51 Ru 0.00337 -0.00714 -0.00083 52 Ru 0.00752 0.01040 -0.00132 53 Ru -0.01845 0.01060 -0.00526 54 Ru -0.01190 -0.00760 0.00898 55 Ru -0.00019 -0.00617 1.65437 56 Ru 0.00313 -0.00705 -2.38106 57 Ru 0.00926 -0.13411 0.36672 58 Ru 0.00067 -0.00879 -0.26225 59 Ru 0.00059 0.00379 0.00688 60 Ru 0.00011 0.00771 -0.02745 61 Ru -0.00013 0.00552 1.64294 62 Ru 0.00452 -0.08148 -2.42293 63 Ru 0.00488 0.06014 0.33355 64 Ru -0.00347 -0.13948 -0.36713 65 Ru -0.00451 -0.00170 -0.00639 66 Ru 0.00011 -0.00861 0.00593 67 Ru 0.00603 0.00890 0.00266 68 O 0.00820 0.01228 0.01535 69 O -0.00783 0.00874 0.00153 70 Ti 0.00673 0.00765 -0.00227 71 Ti 0.00810 0.02822 0.02662 72 Ti -0.01732 0.00304 0.00111 73 O 0.00295 0.02199 0.01321 74 O 0.00723 -0.00795 0.01122 75 O 0.03778 -0.05059 -0.00308 76 H 0.01935 0.01205 0.02500 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.206454 -0.004407 20.135159 ( 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 0.029816 -0.029165 23.378400 ( 0.0000, 0.0000, 0.0000) 9 O 3.199974 -0.027755 22.800267 ( 0.0000, 0.0000, 0.0000) 10 O 1.245677 1.533046 21.418215 ( 0.0000, 0.0000, 0.0000) 11 O 5.170961 1.532909 21.432364 ( 0.0000, 0.0000, 0.0000) 12 O 0.009597 -0.086426 25.718216 ( 0.0000, 0.0000, 0.0000) 13 O 4.457772 1.480013 24.753856 ( 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 3.203042 3.094855 20.175958 ( 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 0.022593 3.021120 23.433272 ( 0.0000, 0.0000, 0.0000) 23 O 3.199413 3.073526 22.556854 ( 0.0000, 0.0000, 0.0000) 24 O 1.232669 4.647893 21.440685 ( 0.0000, 0.0000, 0.0000) 25 O 5.173755 4.646031 21.441559 ( 0.0000, 0.0000, 0.0000) 26 O 0.012711 2.906013 26.069594 ( 0.0000, 0.0000, 0.0000) 27 O 4.515191 4.622778 24.853930 ( 0.0000, 0.0000, 0.0000) 28 O 1.900310 4.625940 24.891423 ( 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 3.202923 6.195623 20.171802 ( 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 0.014998 6.355950 23.332376 ( 0.0000, 0.0000, 0.0000) 38 O 3.202021 6.217041 22.562831 ( 0.0000, 0.0000, 0.0000) 39 O 1.259574 7.779837 21.385467 ( 0.0000, 0.0000, 0.0000) 40 O 5.152401 7.783264 21.396965 ( 0.0000, 0.0000, 0.0000) 41 O 0.057877 6.247447 26.053716 ( 0.0000, 0.0000, 0.0000) 42 O 4.445179 7.720731 24.713820 ( 0.0000, 0.0000, 0.0000) 43 O 1.981802 7.721801 24.759544 ( 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 0.011264 -0.015689 21.402585 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209160 1.482627 21.483742 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216904 -0.066864 25.006696 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016564 1.466762 24.692502 ( 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 0.009594 3.092153 21.449431 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203389 4.645962 21.453475 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.006615 6.220482 21.445598 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.206883 7.803177 21.468884 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.009477 7.707611 24.661328 ( 0.0000, 0.0000, 0.0000) 68 O 3.263469 -0.075900 26.682072 ( 0.0000, 0.0000, 0.0000) 69 O 1.971262 1.479312 24.784224 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.206530 6.107119 25.177322 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.209827 3.094486 25.258730 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.005464 4.349906 25.060294 ( 0.0000, 0.0000, 0.0000) 73 O 3.231114 2.955372 26.889183 ( 0.0000, 0.0000, 0.0000) 74 O 3.386256 6.295170 26.827340 ( 0.0000, 0.0000, 0.0000) 75 O -0.414264 6.429030 27.380049 ( 0.0000, 0.0000, 0.0000) 76 H -1.429375 6.405207 27.282573 ( 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 22:18:00 -2.42 +inf -551.552014 3 1 iter: 2 22:19:01 -2.75 -2.79 -554.137434 3 1 iter: 3 22:20:02 -3.01 -1.88 -551.516944 3 1 iter: 4 22:21:04 -3.66 -3.17 -551.509125 3 1 iter: 5 22:22:05 -3.92 -3.34 -551.508916 3 1 iter: 6 22:23:06 -4.21 -3.47 -551.508705 2 1 iter: 7 22:24:08 -4.51 -3.50 -551.507058 3 1 iter: 8 22:25:10 -4.54 -3.68 -551.510946 2 1 iter: 9 22:26:11 -4.81 -3.34 -551.507125 2 1 iter: 10 22:27:12 -5.04 -3.81 -551.506143 3 1 iter: 11 22:28:13 -5.51 -3.52 -551.506460 3 1 iter: 12 22:29:15 -5.82 -4.08 -551.506427 2 1 iter: 13 22:30:16 -6.02 -4.19 -551.506085 2 1 iter: 14 22:31:17 -6.19 -4.06 -551.506208 2 1 iter: 15 22:32:18 -6.34 -4.37 -551.506340 2 1 iter: 16 22:33:19 -6.50 -4.45 -551.505964 2 1 iter: 17 22:34:21 -6.53 -4.15 -551.506270 2 1 iter: 18 22:35:22 -6.70 -4.55 -551.506264 2 1 iter: 19 22:36:23 -6.89 -4.57 -551.506165 2 1 iter: 20 22:37:24 -7.22 -4.71 -551.506149 2 1 iter: 21 22:38:25 -7.23 -4.90 -551.506285 2 1 iter: 22 22:39:27 -7.36 -4.69 -551.506112 2 1 iter: 23 22:40:28 -7.60 -4.76 -551.506189 2 1 Converged after 23 iterations. Dipole moment: (-63.655806, -24.607144, -0.678611) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.372371 Potential: -610.499481 External: +0.000000 XC: -409.792325 Entropy (-ST): -1.537672 Local: +26.182082 -------------------------- Free energy: -552.275025 Extrapolated: -551.506189 Dipole-layer corrected work functions: 5.684585, 7.743434 eV Fermi level: -6.71401 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.82870 0.50596 0 341 -6.81038 0.48258 0 342 -6.68160 0.27978 0 343 -6.67157 0.26364 1 340 -6.82252 0.49831 1 341 -6.78693 0.44975 1 342 -6.72529 0.35212 1 343 -6.68711 0.28877 No gap Forces in eV/Ang: 0 O 0.00085 0.00425 -0.30082 1 O -0.00393 -0.00306 0.48839 2 O -0.45853 -0.00664 -0.66008 3 O 0.45735 -0.00659 -0.66103 4 O -0.01073 -0.00010 -0.01169 5 O 0.00517 0.05034 0.16840 6 O 0.00279 0.02685 -0.08686 7 O 0.00067 0.02402 -0.07419 8 O -0.00429 -0.00498 -0.00057 9 O -0.00305 0.01005 0.00520 10 O -0.02096 -0.00216 0.02518 11 O 0.01224 -0.00849 -0.00790 12 O 0.01113 -0.01358 0.02031 13 O -0.00220 0.03322 -0.00316 14 O -0.00112 -0.01201 -0.36083 15 O -0.00278 0.00538 0.54234 16 O -0.44884 -0.00031 -0.64791 17 O 0.44764 -0.00052 -0.64961 18 O 0.00652 0.00414 -0.00611 19 O 0.00810 -0.09055 0.57557 20 O -0.04790 -0.01596 -0.04422 21 O 0.05215 -0.01672 -0.02778 22 O -0.01861 0.02712 0.04461 23 O 0.01124 0.02213 -0.03297 24 O -0.01248 0.00283 -0.01588 25 O 0.01426 0.00106 0.00780 26 O -0.03042 0.03370 -0.02244 27 O 0.02327 -0.00053 -0.00746 28 O 0.02032 0.02810 0.02010 29 O -0.00124 0.00615 -0.34057 30 O -0.00205 0.00847 0.53463 31 O -0.45801 0.00607 -0.66123 32 O 0.45594 0.00655 -0.66188 33 O -0.00528 0.00297 0.00915 34 O 0.00063 0.03896 0.44344 35 O 0.00292 -0.04390 -0.07351 36 O 0.00211 -0.03915 -0.06031 37 O 0.01195 -0.01150 -0.01634 38 O 0.00346 -0.03658 0.00627 39 O -0.02199 0.01364 0.00582 40 O 0.01792 0.01444 -0.00886 41 O 0.00183 0.01742 -0.06587 42 O 0.00866 -0.00030 0.02918 43 O -0.02076 0.03604 -0.01971 44 O -0.00096 0.00309 1.48221 45 O -0.00077 -0.01247 1.40931 46 O -0.00074 0.01590 1.41288 47 Ru 0.00002 -0.00354 1.63299 48 Ru 0.00426 0.08589 -2.42022 49 Ru 0.00980 0.00553 0.03693 50 Ru -0.00286 0.12689 -0.30369 51 Ru -0.00609 -0.00080 0.03112 52 Ru -0.01694 -0.02808 -0.01324 53 Ru 0.00426 0.02546 0.03538 54 Ru -0.02795 0.02605 -0.01411 55 Ru -0.00015 -0.00637 1.65327 56 Ru 0.00363 -0.00701 -2.37856 57 Ru 0.00856 -0.13555 0.36362 58 Ru -0.00065 -0.00823 -0.26811 59 Ru -0.01060 -0.00561 0.04108 60 Ru 0.01296 0.01202 0.00033 61 Ru -0.00000 0.00543 1.64199 62 Ru 0.00459 -0.08141 -2.42039 63 Ru 0.00595 0.06335 0.33292 64 Ru -0.00386 -0.14026 -0.37077 65 Ru 0.01484 0.00805 0.02546 66 Ru -0.00748 0.02368 -0.03207 67 Ru -0.01017 -0.00597 0.01817 68 O -0.01507 -0.00175 -0.03931 69 O -0.00464 -0.01406 -0.00199 70 Ti -0.01495 0.00858 0.06050 71 Ti -0.06112 0.00995 0.02224 72 Ti 0.02574 0.00970 0.00822 73 O 0.00334 0.01840 0.02535 74 O -0.02912 -0.02490 -0.00847 75 O 0.02419 -0.02765 0.03447 76 H -0.03405 -0.00357 -0.02956 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO 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 3.205459 -0.004582 20.134616 ( 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 0.028474 -0.028546 23.378456 ( 0.0000, 0.0000, 0.0000) 9 O 3.200337 -0.027053 22.800704 ( 0.0000, 0.0000, 0.0000) 10 O 1.244292 1.533274 21.419614 ( 0.0000, 0.0000, 0.0000) 11 O 5.170498 1.533166 21.431903 ( 0.0000, 0.0000, 0.0000) 12 O 0.010609 -0.086560 25.718557 ( 0.0000, 0.0000, 0.0000) 13 O 4.457424 1.481549 24.754419 ( 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 3.203002 3.094878 20.176207 ( 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 0.022123 3.023353 23.435079 ( 0.0000, 0.0000, 0.0000) 23 O 3.199700 3.073735 22.556674 ( 0.0000, 0.0000, 0.0000) 24 O 1.232107 4.647905 21.440994 ( 0.0000, 0.0000, 0.0000) 25 O 5.174060 4.646208 21.442426 ( 0.0000, 0.0000, 0.0000) 26 O 0.010943 2.908325 26.068157 ( 0.0000, 0.0000, 0.0000) 27 O 4.515998 4.623634 24.854190 ( 0.0000, 0.0000, 0.0000) 28 O 1.901516 4.627216 24.892098 ( 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 3.202515 6.195482 20.172270 ( 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 0.015015 6.354807 23.332822 ( 0.0000, 0.0000, 0.0000) 38 O 3.201851 6.216361 22.562791 ( 0.0000, 0.0000, 0.0000) 39 O 1.258519 7.780863 21.386307 ( 0.0000, 0.0000, 0.0000) 40 O 5.152865 7.783795 21.396712 ( 0.0000, 0.0000, 0.0000) 41 O 0.062239 6.249941 26.055742 ( 0.0000, 0.0000, 0.0000) 42 O 4.445533 7.719144 24.716402 ( 0.0000, 0.0000, 0.0000) 43 O 1.981437 7.723211 24.756622 ( 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 0.010375 -0.015243 21.404006 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207867 1.481886 21.483588 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216826 -0.066457 25.006472 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015423 1.467645 24.692311 ( 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 0.008771 3.092400 21.450631 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203617 4.645976 21.454191 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.006947 6.220915 21.446611 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.206274 7.803764 21.467783 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.008795 7.707150 24.662560 ( 0.0000, 0.0000, 0.0000) 68 O 3.261580 -0.077643 26.681256 ( 0.0000, 0.0000, 0.0000) 69 O 1.970909 1.479145 24.783595 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.204330 6.107205 25.177291 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.207054 3.094263 25.259753 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.005590 4.351959 25.059612 ( 0.0000, 0.0000, 0.0000) 73 O 3.229140 2.954362 26.890056 ( 0.0000, 0.0000, 0.0000) 74 O 3.380598 6.294600 26.827478 ( 0.0000, 0.0000, 0.0000) 75 O -0.426887 6.427044 27.377801 ( 0.0000, 0.0000, 0.0000) 76 H -1.442797 6.400000 27.269301 ( 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 22:42:40 -3.00 +inf -551.507640 3 1 iter: 2 22:43:42 -3.73 -3.60 -551.508212 3 1 iter: 3 22:44:43 -4.15 -3.62 -551.508571 3 1 iter: 4 22:45:45 -4.42 -3.73 -551.507951 3 1 iter: 5 22:46:47 -4.70 -3.60 -551.509425 2 1 iter: 6 22:47:48 -4.90 -3.66 -551.508318 2 1 iter: 7 22:48:49 -5.17 -3.90 -551.508303 2 1 iter: 8 22:49:51 -5.19 -3.92 -551.508603 2 1 iter: 9 22:50:52 -5.42 -4.05 -551.509350 3 1 iter: 10 22:51:53 -5.69 -3.85 -551.508186 3 1 iter: 11 22:52:55 -6.08 -4.05 -551.508956 2 1 iter: 12 22:53:56 -6.32 -3.96 -551.508453 2 1 iter: 13 22:54:58 -6.58 -4.32 -551.508346 2 1 iter: 14 22:55:59 -6.68 -4.49 -551.508403 2 1 iter: 15 22:57:01 -6.84 -4.48 -551.508467 2 1 iter: 16 22:58:02 -6.93 -4.43 -551.508096 2 1 iter: 17 22:59:03 -6.99 -4.26 -551.508333 2 1 iter: 18 23:00:04 -6.98 -4.58 -551.508298 2 1 iter: 19 23:01:06 -7.10 -4.75 -551.508239 2 1 iter: 20 23:02:07 -7.14 -4.73 -551.508273 2 1 iter: 21 23:03:08 -7.37 -4.98 -551.508313 2 1 iter: 22 23:04:10 -7.64 -5.08 -551.508198 2 1 Converged after 22 iterations. Dipole moment: (-63.837413, -24.598583, -0.680447) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.371882 Potential: -610.515707 External: +0.000000 XC: -409.780988 Entropy (-ST): -1.537525 Local: +26.185378 -------------------------- Free energy: -552.276960 Extrapolated: -551.508198 Dipole-layer corrected work functions: 5.685264, 7.749683 eV Fermi level: -6.71747 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.83312 0.50712 0 341 -6.81334 0.48190 0 342 -6.68501 0.27969 0 343 -6.67424 0.26238 1 340 -6.82588 0.49817 1 341 -6.79055 0.44998 1 342 -6.72849 0.35168 1 343 -6.69016 0.28809 No gap Forces in eV/Ang: 0 O 0.00099 0.00476 -0.30124 1 O -0.00344 -0.00361 0.48836 2 O -0.45866 -0.00661 -0.66054 3 O 0.45747 -0.00662 -0.66143 4 O -0.00650 0.00314 -0.00733 5 O 0.00569 0.05137 0.17739 6 O 0.00293 0.02711 -0.08762 7 O 0.00015 0.02462 -0.07553 8 O -0.00348 -0.01041 0.00379 9 O -0.00539 0.00212 -0.00469 10 O -0.00865 -0.00235 0.01966 11 O 0.00327 -0.00577 0.00221 12 O 0.00119 -0.00105 0.01374 13 O -0.00660 0.02515 0.00068 14 O -0.00119 -0.01182 -0.36102 15 O -0.00275 0.00543 0.54249 16 O -0.44900 -0.00019 -0.64834 17 O 0.44791 -0.00040 -0.65000 18 O 0.00425 0.00229 -0.00928 19 O 0.00594 -0.09032 0.58170 20 O -0.04839 -0.01611 -0.04506 21 O 0.05223 -0.01671 -0.02987 22 O -0.01581 0.01119 0.01065 23 O 0.00736 0.01056 -0.03026 24 O 0.00162 0.00272 -0.01174 25 O 0.00483 0.00517 0.00679 26 O -0.00727 0.01593 -0.00700 27 O -0.00050 0.00783 0.00703 28 O 0.00114 0.01639 0.01618 29 O -0.00158 0.00576 -0.34119 30 O -0.00184 0.00855 0.53516 31 O -0.45812 0.00591 -0.66170 32 O 0.45606 0.00650 -0.66221 33 O -0.00284 0.00596 0.00122 34 O 0.00154 0.03936 0.44942 35 O 0.00271 -0.04391 -0.07372 36 O 0.00173 -0.03990 -0.06142 37 O 0.00702 -0.00012 -0.00236 38 O 0.00283 -0.01559 0.00200 39 O -0.00309 0.00829 0.00603 40 O -0.00111 0.00279 -0.00598 41 O 0.00314 0.00175 0.00008 42 O 0.00043 0.00978 0.02195 43 O -0.00843 0.01533 0.00319 44 O -0.00096 0.00282 1.47957 45 O -0.00065 -0.01213 1.40649 46 O -0.00072 0.01581 1.40994 47 Ru 0.00012 -0.00372 1.63253 48 Ru 0.00400 0.08612 -2.42420 49 Ru 0.00831 0.00543 0.02559 50 Ru -0.00245 0.12560 -0.30096 51 Ru -0.00232 -0.00201 0.01048 52 Ru -0.00516 -0.00702 -0.00862 53 Ru -0.00688 0.01711 0.00685 54 Ru -0.01651 0.00883 -0.00122 55 Ru -0.00019 -0.00625 1.65273 56 Ru 0.00328 -0.00697 -2.38247 57 Ru 0.00903 -0.13492 0.36456 58 Ru 0.00030 -0.00784 -0.26580 59 Ru -0.00540 0.00125 0.02701 60 Ru 0.00780 0.00838 -0.01459 61 Ru -0.00007 0.00549 1.64143 62 Ru 0.00447 -0.08150 -2.42426 63 Ru 0.00507 0.06307 0.33241 64 Ru -0.00342 -0.13990 -0.36820 65 Ru 0.00764 0.00278 0.00742 66 Ru -0.00378 0.00676 -0.01325 67 Ru -0.00089 0.00312 0.00782 68 O -0.00366 0.00976 -0.00512 69 O -0.00562 -0.00626 0.00136 70 Ti -0.00300 0.00865 0.02361 71 Ti -0.02112 0.02172 0.01946 72 Ti 0.00432 0.00941 0.00427 73 O 0.00470 0.02803 0.01946 74 O -0.01429 -0.01567 0.00217 75 O -0.06714 -0.01900 0.00822 76 H -0.00600 0.00806 -0.00492 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.203453 -0.004880 20.133486 ( 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 0.025630 -0.027325 23.378616 ( 0.0000, 0.0000, 0.0000) 9 O 3.201116 -0.025416 22.801739 ( 0.0000, 0.0000, 0.0000) 10 O 1.241481 1.533595 21.422523 ( 0.0000, 0.0000, 0.0000) 11 O 5.169682 1.533547 21.430931 ( 0.0000, 0.0000, 0.0000) 12 O 0.012704 -0.086868 25.719595 ( 0.0000, 0.0000, 0.0000) 13 O 4.456654 1.485321 24.755806 ( 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 3.202847 3.094937 20.176634 ( 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 0.020881 3.028033 23.438778 ( 0.0000, 0.0000, 0.0000) 23 O 3.200212 3.074379 22.555997 ( 0.0000, 0.0000, 0.0000) 24 O 1.230870 4.647975 21.441386 ( 0.0000, 0.0000, 0.0000) 25 O 5.174494 4.646471 21.444033 ( 0.0000, 0.0000, 0.0000) 26 O 0.007534 2.913195 26.065239 ( 0.0000, 0.0000, 0.0000) 27 O 4.517346 4.625551 24.855104 ( 0.0000, 0.0000, 0.0000) 28 O 1.903591 4.630149 24.893434 ( 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 3.201586 6.195478 20.173219 ( 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 0.014741 6.352479 23.333693 ( 0.0000, 0.0000, 0.0000) 38 O 3.201465 6.214897 22.562746 ( 0.0000, 0.0000, 0.0000) 39 O 1.256386 7.782895 21.388129 ( 0.0000, 0.0000, 0.0000) 40 O 5.153838 7.784913 21.395864 ( 0.0000, 0.0000, 0.0000) 41 O 0.070683 6.254518 26.060333 ( 0.0000, 0.0000, 0.0000) 42 O 4.446322 7.716143 24.721790 ( 0.0000, 0.0000, 0.0000) 43 O 1.980552 7.726294 24.751170 ( 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 0.008667 -0.014459 21.407011 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205352 1.480420 21.483231 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216372 -0.065280 25.005924 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012887 1.469534 24.691970 ( 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 0.007040 3.092896 21.453000 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203963 4.646223 21.455364 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.007509 6.221698 21.448695 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.205001 7.805173 21.465364 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.007299 7.706419 24.665471 ( 0.0000, 0.0000, 0.0000) 68 O 3.257729 -0.081181 26.679986 ( 0.0000, 0.0000, 0.0000) 69 O 1.970153 1.479261 24.782404 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.199594 6.107535 25.177159 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.201232 3.094220 25.262450 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.005502 4.355841 25.058085 ( 0.0000, 0.0000, 0.0000) 73 O 3.224946 2.952550 26.892417 ( 0.0000, 0.0000, 0.0000) 74 O 3.369198 6.293324 26.827835 ( 0.0000, 0.0000, 0.0000) 75 O -0.453139 6.422603 27.373380 ( 0.0000, 0.0000, 0.0000) 76 H -1.470509 6.389476 27.242444 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:06:22 -2.37 +inf -551.873363 4 1 iter: 2 23:07:24 -1.95 -2.33 -581.114297 4 1 iter: 3 23:08:25 -2.22 -1.44 -551.679139 3 1 iter: 4 23:09:26 -2.78 -2.50 -551.517728 3 1 iter: 5 23:10:28 -3.37 -3.01 -551.511969 3 1 iter: 6 23:11:29 -3.73 -3.28 -551.510330 3 1 iter: 7 23:12:30 -4.21 -3.45 -551.508629 2 1 iter: 8 23:13:31 -4.39 -3.48 -551.508108 2 1 iter: 9 23:14:32 -4.67 -3.57 -551.506701 2 1 iter: 10 23:15:34 -4.86 -3.79 -551.507254 3 1 iter: 11 23:16:35 -5.17 -3.98 -551.507488 2 1 iter: 12 23:17:36 -5.67 -4.04 -551.507022 2 1 iter: 13 23:18:37 -6.08 -4.17 -551.507172 2 1 iter: 14 23:19:38 -6.23 -4.26 -551.506966 2 1 iter: 15 23:20:39 -6.26 -4.30 -551.507057 2 1 iter: 16 23:21:41 -6.58 -4.41 -551.506923 2 1 iter: 17 23:22:42 -6.70 -4.37 -551.507182 2 1 iter: 18 23:23:43 -6.81 -4.48 -551.506835 2 1 iter: 19 23:24:44 -6.96 -4.25 -551.507033 2 1 iter: 20 23:25:45 -7.18 -4.71 -551.506981 2 1 iter: 21 23:26:47 -7.44 -4.71 -551.507058 2 1 Converged after 21 iterations. Dipole moment: (-64.118787, -24.612330, -0.686528) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.248221 Potential: -610.439573 External: +0.000000 XC: -409.733988 Entropy (-ST): -1.536760 Local: +26.186663 -------------------------- Free energy: -552.275438 Extrapolated: -551.507058 Dipole-layer corrected work functions: 5.684574, 7.767440 eV Fermi level: -6.72601 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.84229 0.50789 0 341 -6.82249 0.48272 0 342 -6.69324 0.27920 0 343 -6.68184 0.26089 1 340 -6.83479 0.49865 1 341 -6.79960 0.45074 1 342 -6.73730 0.35214 1 343 -6.69893 0.28847 No gap Forces in eV/Ang: 0 O 0.00121 0.00609 -0.30168 1 O -0.00262 -0.00474 0.48674 2 O -0.45815 -0.00673 -0.66048 3 O 0.45694 -0.00684 -0.66126 4 O -0.00217 0.00967 0.00246 5 O 0.00639 0.05485 0.18895 6 O 0.00328 0.02752 -0.08622 7 O -0.00105 0.02656 -0.07567 8 O -0.01647 -0.00716 0.00979 9 O -0.00274 -0.00837 -0.01900 10 O 0.01142 0.00124 0.01409 11 O -0.01336 -0.00135 0.02128 12 O -0.02056 0.03199 0.00577 13 O -0.00813 0.00262 0.01048 14 O -0.00124 -0.01212 -0.36066 15 O -0.00272 0.00506 0.54128 16 O -0.44850 -0.00001 -0.64815 17 O 0.44763 -0.00022 -0.64972 18 O -0.00276 -0.00022 -0.01629 19 O 0.00233 -0.08944 0.58927 20 O -0.04912 -0.01593 -0.04248 21 O 0.05190 -0.01672 -0.02972 22 O -0.01889 -0.01638 -0.04967 23 O -0.00105 -0.01014 -0.02904 24 O 0.02674 0.00222 -0.00511 25 O -0.01186 0.01145 0.00718 26 O 0.01777 -0.03565 0.02279 27 O -0.03279 0.03645 0.03548 28 O -0.02774 -0.00399 0.01617 29 O -0.00226 0.00511 -0.34087 30 O -0.00143 0.00908 0.53522 31 O -0.45752 0.00585 -0.66173 32 O 0.45553 0.00660 -0.66197 33 O 0.00043 0.01312 -0.01163 34 O 0.00324 0.03941 0.45599 35 O 0.00320 -0.04424 -0.07153 36 O 0.00015 -0.04201 -0.06208 37 O -0.00409 0.02473 0.02836 38 O 0.00310 0.02130 -0.00558 39 O 0.03066 -0.00094 0.01341 40 O -0.03851 -0.01463 0.00554 41 O -0.05122 -0.01440 0.07623 42 O -0.02107 0.02048 -0.00326 43 O 0.01981 -0.02144 0.03130 44 O -0.00098 0.00219 1.48394 45 O -0.00037 -0.01198 1.41094 46 O -0.00062 0.01619 1.41422 47 Ru 0.00033 -0.00403 1.63235 48 Ru 0.00344 0.08622 -2.42017 49 Ru 0.00582 0.00625 0.00710 50 Ru -0.00141 0.12245 -0.29070 51 Ru 0.00425 -0.00793 -0.03103 52 Ru 0.01995 0.03456 0.00896 53 Ru -0.02093 -0.00048 -0.02099 54 Ru 0.00733 -0.02924 0.03238 55 Ru -0.00024 -0.00654 1.65250 56 Ru 0.00255 -0.00705 -2.37758 57 Ru 0.00926 -0.13422 0.37164 58 Ru 0.00269 -0.00642 -0.25563 59 Ru 0.01005 0.00883 -0.00363 60 Ru -0.00226 -0.00209 -0.03690 61 Ru -0.00019 0.00610 1.64098 62 Ru 0.00420 -0.08108 -2.42009 63 Ru 0.00311 0.06301 0.33572 64 Ru -0.00312 -0.13863 -0.35897 65 Ru -0.00921 -0.00202 -0.02807 66 Ru 0.00809 -0.02994 0.04066 67 Ru 0.01630 0.01021 -0.01866 68 O 0.00716 0.01870 0.02748 69 O -0.00950 0.00740 0.00557 70 Ti 0.02743 0.01437 -0.04754 71 Ti 0.05422 0.03968 0.01187 72 Ti -0.03628 0.01409 -0.00080 73 O -0.00065 0.03328 0.01545 74 O 0.01706 0.01283 0.04017 75 O 0.00300 -0.07790 -0.06156 76 H 0.05867 0.01545 0.03215 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O O Ru O Ti O O Ti OOTi O O O Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.204423 -0.004516 20.134212 ( 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 0.027002 -0.027842 23.378777 ( 0.0000, 0.0000, 0.0000) 9 O 3.200425 -0.026069 22.801625 ( 0.0000, 0.0000, 0.0000) 10 O 1.242873 1.533485 21.421256 ( 0.0000, 0.0000, 0.0000) 11 O 5.169994 1.533353 21.431657 ( 0.0000, 0.0000, 0.0000) 12 O 0.011415 -0.086217 25.719469 ( 0.0000, 0.0000, 0.0000) 13 O 4.456625 1.483983 24.756060 ( 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 3.202778 3.095020 20.176344 ( 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 0.020789 3.025641 23.436711 ( 0.0000, 0.0000, 0.0000) 23 O 3.199682 3.074286 22.556059 ( 0.0000, 0.0000, 0.0000) 24 O 1.231262 4.648118 21.441118 ( 0.0000, 0.0000, 0.0000) 25 O 5.173908 4.646438 21.443215 ( 0.0000, 0.0000, 0.0000) 26 O 0.009238 2.910793 26.067056 ( 0.0000, 0.0000, 0.0000) 27 O 4.515865 4.625081 24.856341 ( 0.0000, 0.0000, 0.0000) 28 O 1.901845 4.629328 24.893387 ( 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 3.201867 6.195887 20.172704 ( 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 0.014461 6.353916 23.333638 ( 0.0000, 0.0000, 0.0000) 38 O 3.201535 6.215780 22.562827 ( 0.0000, 0.0000, 0.0000) 39 O 1.257397 7.781861 21.387570 ( 0.0000, 0.0000, 0.0000) 40 O 5.152974 7.784458 21.396366 ( 0.0000, 0.0000, 0.0000) 41 O 0.064510 6.251839 26.057902 ( 0.0000, 0.0000, 0.0000) 42 O 4.445565 7.718546 24.719135 ( 0.0000, 0.0000, 0.0000) 43 O 1.980688 7.725017 24.754663 ( 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 0.009499 -0.014863 21.405526 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206625 1.481381 21.483713 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216119 -0.065279 25.007028 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013834 1.468859 24.692494 ( 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 0.007711 3.092698 21.451715 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203405 4.646314 21.454571 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.006841 6.221378 21.447764 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.205466 7.804648 21.466992 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.007842 7.707246 24.664222 ( 0.0000, 0.0000, 0.0000) 68 O 3.259611 -0.079711 26.681456 ( 0.0000, 0.0000, 0.0000) 69 O 1.970055 1.479897 24.783976 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.201908 6.108082 25.177752 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.204084 3.095079 25.262676 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.005120 4.354038 25.059076 ( 0.0000, 0.0000, 0.0000) 73 O 3.226391 2.954323 26.892832 ( 0.0000, 0.0000, 0.0000) 74 O 3.374188 6.294785 26.828259 ( 0.0000, 0.0000, 0.0000) 75 O -0.438491 6.423768 27.376355 ( 0.0000, 0.0000, 0.0000) 76 H -1.454912 6.394379 27.258963 ( 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 23:29:00 -2.88 +inf -551.535306 3 1 iter: 2 23:30:01 -2.90 -2.84 -554.032270 3 1 iter: 3 23:31:02 -3.08 -1.91 -551.514106 3 1 iter: 4 23:32:04 -3.89 -3.36 -551.511745 3 1 iter: 5 23:33:05 -4.28 -3.56 -551.510801 3 1 iter: 6 23:34:06 -4.62 -3.68 -551.510217 3 1 iter: 7 23:35:07 -4.91 -3.79 -551.510197 3 1 iter: 8 23:36:08 -4.83 -3.68 -551.515272 3 1 iter: 9 23:37:10 -5.08 -3.08 -551.508869 3 1 iter: 10 23:38:11 -5.24 -3.81 -551.508976 3 1 iter: 11 23:39:12 -5.42 -3.99 -551.508684 3 1 iter: 12 23:40:13 -5.78 -3.86 -551.508664 3 1 iter: 13 23:41:14 -6.10 -3.92 -551.508888 2 1 iter: 14 23:42:15 -6.35 -4.25 -551.508881 2 1 iter: 15 23:43:17 -6.35 -4.14 -551.509203 2 1 iter: 16 23:44:19 -6.63 -4.48 -551.509277 2 1 iter: 17 23:45:20 -6.98 -4.53 -551.509047 2 1 iter: 18 23:46:21 -7.00 -4.40 -551.509199 2 1 iter: 19 23:47:22 -7.00 -4.65 -551.509310 2 1 iter: 20 23:48:24 -7.11 -4.60 -551.509248 2 1 iter: 21 23:49:25 -7.33 -4.88 -551.509238 2 1 iter: 22 23:50:26 -7.55 -4.99 -551.509284 2 1 Converged after 22 iterations. Dipole moment: (-63.747462, -24.694014, -0.683420) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.223921 Potential: -610.406834 External: +0.000000 XC: -409.747233 Entropy (-ST): -1.536897 Local: +26.189311 -------------------------- Free energy: -552.277733 Extrapolated: -551.509284 Dipole-layer corrected work functions: 5.684406, 7.757842 eV Fermi level: -6.72112 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.83666 0.50699 0 341 -6.81765 0.48279 0 342 -6.68844 0.27934 0 343 -6.67757 0.26188 1 340 -6.82981 0.49853 1 341 -6.79446 0.45036 1 342 -6.73254 0.35233 1 343 -6.69418 0.28870 No gap Forces in eV/Ang: 0 O 0.00092 0.00539 -0.30126 1 O -0.00303 -0.00419 0.48869 2 O -0.45790 -0.00635 -0.66025 3 O 0.45673 -0.00639 -0.66107 4 O -0.00391 0.00707 -0.00118 5 O 0.00579 0.05362 0.18551 6 O 0.00306 0.02749 -0.08608 7 O -0.00045 0.02609 -0.07499 8 O -0.01080 -0.00782 0.01057 9 O -0.00134 -0.00595 -0.01095 10 O 0.00244 0.00107 0.01425 11 O -0.00382 -0.00422 0.00983 12 O -0.01010 0.01820 0.00882 13 O -0.00645 0.01063 0.00329 14 O -0.00117 -0.01188 -0.36088 15 O -0.00271 0.00575 0.54227 16 O -0.44824 -0.00013 -0.64794 17 O 0.44726 -0.00033 -0.64956 18 O 0.00049 0.00199 -0.01226 19 O 0.00427 -0.08978 0.58612 20 O -0.04877 -0.01549 -0.04222 21 O 0.05206 -0.01657 -0.02858 22 O -0.01100 -0.00403 -0.02088 23 O 0.00267 -0.00049 -0.02752 24 O 0.01502 0.00037 -0.01068 25 O -0.00288 0.00869 0.00272 26 O 0.00689 -0.00947 0.01119 27 O -0.01387 0.01937 0.01558 28 O -0.01221 0.00240 0.01651 29 O -0.00185 0.00542 -0.34086 30 O -0.00156 0.00820 0.53541 31 O -0.45732 0.00559 -0.66147 32 O 0.45532 0.00621 -0.66183 33 O 0.00058 0.00612 -0.00474 34 O 0.00139 0.03970 0.45483 35 O 0.00327 -0.04430 -0.07204 36 O 0.00058 -0.04112 -0.06171 37 O 0.00217 0.01359 0.00941 38 O 0.00429 0.00546 -0.00236 39 O 0.01469 0.00326 0.00787 40 O -0.01852 -0.00536 0.00187 41 O -0.02488 -0.00971 0.01208 42 O -0.00666 0.01738 0.00309 43 O 0.00529 0.00104 0.00996 44 O -0.00098 0.00247 1.48294 45 O -0.00049 -0.01142 1.40964 46 O -0.00065 0.01522 1.41301 47 Ru 0.00021 -0.00381 1.63233 48 Ru 0.00371 0.08698 -2.41857 49 Ru 0.00728 0.00680 0.02056 50 Ru -0.00178 0.12465 -0.29458 51 Ru -0.00200 -0.00464 -0.00860 52 Ru 0.00455 0.00749 -0.00222 53 Ru -0.00782 0.00917 -0.00822 54 Ru -0.00626 -0.01038 0.01397 55 Ru -0.00023 -0.00575 1.65259 56 Ru 0.00289 -0.00705 -2.37762 57 Ru 0.00870 -0.13431 0.36913 58 Ru 0.00164 -0.00686 -0.25936 59 Ru 0.00333 0.00356 0.01415 60 Ru 0.00468 0.00443 -0.02285 61 Ru -0.00013 0.00510 1.64120 62 Ru 0.00427 -0.08203 -2.41848 63 Ru 0.00405 0.06329 0.33555 64 Ru -0.00335 -0.14029 -0.36235 65 Ru 0.00060 0.00317 -0.00719 66 Ru 0.00314 -0.00823 0.01366 67 Ru 0.00209 0.00758 -0.00614 68 O 0.00658 0.02085 0.01156 69 O -0.00717 -0.00328 0.00324 70 Ti 0.01655 0.01532 -0.00812 71 Ti 0.01374 0.02604 0.01760 72 Ti -0.01212 0.01241 0.00258 73 O 0.00654 0.03334 0.01352 74 O 0.02610 0.00011 0.01710 75 O -0.01788 -0.04287 0.00398 76 H 0.02111 0.01014 0.01632 Writing to Ti-BCD-OOH1-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 7.033 7.031 0.0% | Symmetrize density: 0.002 0.002 0.0% | Forces: 824.982 824.982 1.0% | Hamiltonian: 34.394 0.009 0.0% | Atomic: 4.403 0.053 0.0% | XC Correction: 4.350 4.350 0.0% | Calculate atomic Hamiltonians: 0.564 0.564 0.0% | Communicate: 14.426 14.426 0.0% | Hartree integrate/restrict: 0.326 0.326 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 8.972 3.230 0.0% | Communicate bwd 0: 1.040 1.040 0.0% | Communicate bwd 1: 1.182 1.182 0.0% | Communicate fwd 0: 0.950 0.950 0.0% | Communicate fwd 1: 1.272 1.272 0.0% | fft: 0.587 0.587 0.0% | fft2: 0.711 0.711 0.0% | XC 3D grid: 5.661 5.661 0.0% | vbar: 0.033 0.033 0.0% | LCAO initialization: 52.330 5.295 0.0% | LCAO eigensolver: 23.580 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.577 6.577 0.0% | Orbital Layouts: 16.909 16.909 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.074 0.074 0.0% | LCAO to grid: 19.944 19.944 0.0% | Set positions (LCAO WFS): 3.511 2.755 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.390 0.390 0.0% | mktci: 0.360 0.360 0.0% | Redistribute: 0.086 0.086 0.0% | SCF-cycle: 75338.886 3.066 0.0% | Davidson: 74121.525 12500.011 15.8% |-----| Apply hamiltonian: 1787.398 1787.398 2.3% || Subspace diag: 10999.457 0.781 0.0% | calc_h_matrix: 4456.915 3039.879 3.9% |-| Apply hamiltonian: 1417.037 1417.037 1.8% || diagonalize: 662.524 662.524 0.8% | rotate_psi: 5879.236 5879.236 7.4% |--| calc. matrices: 30679.062 22213.353 28.1% |----------| Apply hamiltonian: 8465.709 8465.709 10.7% |---| diagonalize: 6443.072 6443.072 8.2% |--| rotate_psi: 11712.524 11712.524 14.8% |-----| Density: 152.890 0.039 0.0% | Atomic density matrices: 18.869 18.869 0.0% | Mix: 6.056 6.056 0.0% | Multipole moments: 1.332 1.332 0.0% | Pseudo density: 126.594 126.567 0.2% | Symmetrize density: 0.027 0.027 0.0% | Hamiltonian: 726.470 0.177 0.0% | Atomic: 93.561 1.177 0.0% | XC Correction: 92.384 92.384 0.1% | Calculate atomic Hamiltonians: 10.896 10.896 0.0% | Communicate: 306.494 306.494 0.4% | Hartree integrate/restrict: 7.033 7.033 0.0% | Poisson: 189.751 68.450 0.1% | Communicate bwd 0: 21.910 21.910 0.0% | Communicate bwd 1: 24.781 24.781 0.0% | Communicate fwd 0: 19.856 19.856 0.0% | Communicate fwd 1: 26.231 26.231 0.0% | fft: 13.364 13.364 0.0% | fft2: 15.160 15.160 0.0% | XC 3D grid: 117.865 117.865 0.1% | vbar: 0.693 0.693 0.0% | Orthonormalize: 334.935 0.075 0.0% | calc_s_matrix: 61.554 61.554 0.1% | inverse-cholesky: 141.812 141.812 0.2% | projections: 0.009 0.009 0.0% | rotate_psi_s: 131.485 131.485 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2690.175 2690.175 3.4% || ------------------------------------------------------------------- Total: 78947.886 100.0% Memory usage: 520.51 MiB Date: Mon Aug 28 23:50:41 2023