___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node253.cluster Date: Tue Aug 22 08:07:07 2023 Arch: x86_64 Pid: 52708 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: -2762205.285851 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: 81.93 MiB Calculator: 228.15 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.01 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.71 MiB Arrays psit_nG: 144.84 MiB Eigensolver: 74.78 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 1364 Number of bands in calculation: 412 Bands to converge: occupied states only Number of valence electrons: 679 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set H O ORu O O O Ti OTi O Ti 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 3.197779 -0.003948 20.129246 ( 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 0.000480 -0.008620 23.370758 ( 0.0000, 0.0000, 0.0000) 9 O 3.197369 -0.008464 22.779325 ( 0.0000, 0.0000, 0.0000) 10 O 1.243024 1.532566 21.404209 ( 0.0000, 0.0000, 0.0000) 11 O 5.152297 1.532690 21.404684 ( 0.0000, 0.0000, 0.0000) 12 O 0.000114 -0.001938 25.714027 ( 0.0000, 0.0000, 0.0000) 13 O 4.436397 1.526712 24.719257 ( 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 3.197695 3.107008 20.166592 ( 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 0.000719 2.995275 23.369944 ( 0.0000, 0.0000, 0.0000) 23 O 3.197604 3.082460 22.543714 ( 0.0000, 0.0000, 0.0000) 24 O 1.224421 4.654673 21.440256 ( 0.0000, 0.0000, 0.0000) 25 O 5.170951 4.654726 21.440631 ( 0.0000, 0.0000, 0.0000) 26 O 0.000163 3.004576 25.962164 ( 0.0000, 0.0000, 0.0000) 27 O 4.499540 4.663227 24.784713 ( 0.0000, 0.0000, 0.0000) 28 O 1.896676 4.663241 24.785570 ( 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 3.197731 6.207327 20.166784 ( 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 0.000596 6.319607 23.373823 ( 0.0000, 0.0000, 0.0000) 38 O 3.197625 6.229112 22.542622 ( 0.0000, 0.0000, 0.0000) 39 O 1.242537 7.784027 21.403721 ( 0.0000, 0.0000, 0.0000) 40 O 5.152816 7.784054 21.404042 ( 0.0000, 0.0000, 0.0000) 41 O 0.000603 6.318473 25.971738 ( 0.0000, 0.0000, 0.0000) 42 O 4.434586 7.792204 24.729886 ( 0.0000, 0.0000, 0.0000) 43 O 1.961949 7.792225 24.731552 ( 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 -0.000043 -0.005510 21.410067 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197629 1.494920 21.462680 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198306 -0.001520 24.986655 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000306 1.571083 24.696992 ( 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 0.000026 3.089859 21.453753 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197689 4.655984 21.443268 ( 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 0.000016 6.224523 21.454267 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197665 7.815864 21.461920 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000447 7.749661 24.699698 ( 0.0000, 0.0000, 0.0000) 68 O 3.200858 0.013520 26.659324 ( 0.0000, 0.0000, 0.0000) 69 O 1.959699 1.526365 24.720561 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198165 6.160696 25.170772 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198131 3.162191 25.155387 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000331 4.665781 25.088112 ( 0.0000, 0.0000, 0.0000) 73 O 3.198822 3.005188 26.791256 ( 0.0000, 0.0000, 0.0000) 74 O 3.199251 6.295284 26.808446 ( 0.0000, 0.0000, 0.0000) 75 H 0.700603 6.318473 26.671738 ( 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 08:09:25 +0.48 +inf -745.016837 3 1 iter: 2 08:10:30 +2.13 -1.01 -2165.125086 38 1 iter: 3 08:11:33 +0.19 -0.60 -615.400130 36 1 iter: 4 08:12:42 +0.99 -1.09 -596.443569 35 1 iter: 5 08:13:46 +0.92 -1.16 -593.604039 37 1 iter: 6 08:14:54 +0.63 -1.21 -628.983946 37 1 iter: 7 08:15:54 -0.02 -1.13 -564.152187 36 1 iter: 8 08:17:02 -0.72 -1.33 -615.334962 4 1 iter: 9 08:18:07 -0.49 -1.22 -553.471799 4 1 iter: 10 08:19:15 -0.62 -1.41 -550.917617 3 1 iter: 11 08:20:16 -0.84 -1.45 -548.283934 3 1 iter: 12 08:21:24 -1.02 -1.52 -549.486155 3 1 iter: 13 08:22:28 -1.11 -1.52 -547.464993 3 1 iter: 14 08:23:36 -1.25 -1.61 -550.217147 35 1 iter: 15 08:24:37 -1.40 -1.57 -546.649048 4 1 iter: 16 08:25:45 -1.55 -1.68 -546.811109 3 1 iter: 17 08:26:49 -1.37 -1.72 -548.168015 3 1 iter: 18 08:27:56 -1.59 -1.74 -551.554543 37 1 iter: 19 08:28:59 -1.37 -1.64 -547.291827 4 1 iter: 20 08:30:08 -1.68 -1.89 -547.246258 3 1 iter: 21 08:31:15 -1.75 -2.03 -546.892510 4 1 iter: 22 08:32:23 -2.04 -2.21 -546.691273 3 1 iter: 23 08:33:27 -2.35 -2.43 -546.655473 3 1 iter: 24 08:34:35 -2.53 -2.50 -546.758715 4 1 iter: 25 08:35:37 -2.77 -2.41 -546.713261 3 1 iter: 26 08:36:46 -2.91 -2.46 -546.613437 3 1 iter: 27 08:37:49 -2.98 -2.76 -546.634632 3 1 iter: 28 08:38:58 -3.29 -2.75 -546.625841 3 1 iter: 29 08:39:59 -3.49 -2.86 -546.628681 3 1 iter: 30 08:41:07 -3.84 -2.88 -546.617065 3 1 iter: 31 08:42:13 -4.11 -3.02 -546.614693 2 1 iter: 32 08:43:21 -4.19 -3.05 -546.618913 3 1 iter: 33 08:44:24 -4.31 -2.90 -546.622917 3 1 iter: 34 08:45:32 -4.18 -2.98 -546.609759 3 1 iter: 35 08:46:37 -4.29 -3.28 -546.609369 2 1 iter: 36 08:47:44 -4.79 -3.28 -546.609850 3 1 iter: 37 08:48:46 -5.10 -3.34 -546.609601 3 1 iter: 38 08:49:54 -5.22 -3.37 -546.609394 3 1 iter: 39 08:50:59 -5.25 -3.30 -546.610057 3 1 iter: 40 08:52:07 -5.44 -3.44 -546.609805 2 1 iter: 41 08:53:08 -5.49 -3.47 -546.609677 2 1 iter: 42 08:54:16 -5.28 -3.50 -546.611942 3 1 iter: 43 08:55:21 -5.43 -3.44 -546.611530 3 1 iter: 44 08:56:29 -5.71 -3.49 -546.610880 3 1 iter: 45 08:57:31 -6.01 -3.57 -546.611409 2 1 iter: 46 08:58:39 -5.97 -3.57 -546.610713 2 1 iter: 47 08:59:43 -5.64 -3.72 -546.610289 2 1 iter: 48 09:00:51 -6.10 -3.63 -546.610859 3 1 iter: 49 09:01:54 -6.35 -3.85 -546.610379 2 1 iter: 50 09:03:02 -6.75 -3.83 -546.610404 2 1 iter: 51 09:04:05 -6.74 -3.84 -546.610298 2 1 iter: 52 09:05:13 -6.44 -3.92 -546.610160 2 1 iter: 53 09:06:15 -6.46 -3.97 -546.610139 2 1 iter: 54 09:07:20 -5.85 -4.04 -546.612048 2 1 iter: 55 09:08:27 -6.02 -3.69 -546.610105 2 1 iter: 56 09:09:34 -6.76 -4.22 -546.610437 2 1 iter: 57 09:10:39 -7.31 -4.46 -546.610344 2 1 iter: 58 09:11:44 -7.60 -4.54 -546.610317 2 1 Converged after 58 iterations. Dipole moment: (-61.046647, -47.246966, -0.507441) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.342225 Potential: -608.147887 External: +0.000000 XC: -406.449265 Entropy (-ST): -1.532540 Local: +25.410880 -------------------------- Free energy: -547.376588 Extrapolated: -546.610317 Dipole-layer corrected work functions: 5.685486, 7.225019 eV Fermi level: -6.45525 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.56364 0.49815 0 338 -6.55143 0.48232 0 339 -6.42459 0.28262 0 340 -6.41212 0.26255 1 337 -6.56713 0.50251 1 338 -6.53491 0.45950 1 339 -6.46664 0.35229 1 340 -6.42730 0.28705 No gap Forces in eV/Ang: 0 O -0.00009 -0.00470 -0.30052 1 O 0.00001 0.00214 0.46782 2 O -0.45697 -0.00622 -0.65966 3 O 0.45700 -0.00619 -0.65948 4 O -0.00012 0.00614 -0.02654 5 O -0.00223 -0.01081 0.22175 6 O 0.00619 0.03056 -0.07962 7 O -0.00606 0.02979 -0.07920 8 O -0.04482 -0.02602 0.29013 9 O 0.00061 0.01712 0.01766 10 O 0.00220 0.00809 -0.00037 11 O 0.00318 0.01239 -0.00355 12 O -0.02170 0.01015 0.12069 13 O -0.10250 0.10699 0.08207 14 O 0.00058 0.00259 -0.35757 15 O 0.00005 -0.00206 0.51591 16 O -0.44821 -0.00042 -0.64809 17 O 0.44811 -0.00028 -0.64737 18 O 0.00053 -0.00168 -0.00209 19 O 0.00140 -0.04913 0.52932 20 O -0.04447 -0.00468 -0.04136 21 O 0.04436 -0.00552 -0.04184 22 O 0.00884 0.05417 0.06253 23 O 0.00081 0.01108 0.06701 24 O 0.03702 0.02020 -0.00188 25 O -0.03755 0.01833 -0.00432 26 O 0.02711 1.10935 0.02568 27 O 0.39086 0.32476 0.13665 28 O -0.34392 0.30732 0.21359 29 O 0.00116 -0.00026 -0.35330 30 O 0.00028 0.00484 0.51688 31 O -0.45794 0.00671 -0.65975 32 O 0.45889 0.00610 -0.65996 33 O 0.00093 0.01080 0.00586 34 O 0.00062 0.03216 0.51818 35 O 0.00388 -0.03740 -0.07746 36 O -0.00344 -0.03768 -0.07731 37 O -0.00411 -0.08599 0.43115 38 O -0.00130 -0.01377 0.08784 39 O -0.01402 -0.02008 -0.00058 40 O 0.03160 -0.01483 -0.00097 41 O 0.46819 -0.73926 3.37235 42 O -0.05316 -0.33250 0.21206 43 O 0.02015 -0.37744 0.23176 44 O 0.00025 0.00124 1.48741 45 O -0.00011 -0.01327 1.41389 46 O -0.00010 0.01557 1.41519 47 Ru -0.00018 -0.00021 1.63528 48 Ru -0.00034 0.08282 -2.41697 49 Ru 0.00054 -0.00745 -0.04535 50 Ru -0.00125 0.11317 -0.33673 51 Ru -0.00015 -0.02008 0.04577 52 Ru -0.00638 -0.01360 0.00080 53 Ru 0.05796 0.10745 -0.33257 54 Ru 0.02203 -0.54247 -0.40317 55 Ru 0.00027 -0.00754 1.65128 56 Ru 0.00030 -0.00109 -2.37594 57 Ru -0.00038 -0.11018 0.28399 58 Ru -0.00383 -0.00275 -0.26325 59 Ru -0.00374 0.01058 -0.06858 60 Ru 0.00023 0.01047 -0.04736 61 Ru 0.00006 0.00746 1.65125 62 Ru -0.00084 -0.08316 -2.41729 63 Ru 0.00008 0.08771 0.28548 64 Ru -0.00080 -0.10810 -0.32915 65 Ru -0.00963 -0.03629 -0.07612 66 Ru -0.00783 0.02656 -0.00297 67 Ru 0.01773 3.08462 -2.96852 68 O -0.00887 -0.04431 0.22287 69 O 0.09671 0.11590 0.06987 70 Ti 0.24603 0.32621 -0.65549 71 Ti 0.02426 -0.55014 0.09389 72 Ti -0.30232 -3.27950 -1.49315 73 O -0.01757 0.09906 -0.04405 74 O -0.35997 -0.03912 0.33802 75 H -0.12841 0.37745 0.06299 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O O Ti OTi O Ti 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 3.197778 -0.003890 20.128998 ( 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 0.000061 -0.008863 23.373468 ( 0.0000, 0.0000, 0.0000) 9 O 3.197375 -0.008304 22.779490 ( 0.0000, 0.0000, 0.0000) 10 O 1.243045 1.532642 21.404206 ( 0.0000, 0.0000, 0.0000) 11 O 5.152327 1.532805 21.404651 ( 0.0000, 0.0000, 0.0000) 12 O -0.000089 -0.001843 25.715155 ( 0.0000, 0.0000, 0.0000) 13 O 4.435439 1.527712 24.720023 ( 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 3.197699 3.106993 20.166573 ( 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 0.000801 2.995782 23.370529 ( 0.0000, 0.0000, 0.0000) 23 O 3.197612 3.082563 22.544340 ( 0.0000, 0.0000, 0.0000) 24 O 1.224767 4.654862 21.440238 ( 0.0000, 0.0000, 0.0000) 25 O 5.170600 4.654897 21.440590 ( 0.0000, 0.0000, 0.0000) 26 O 0.000416 3.014942 25.962404 ( 0.0000, 0.0000, 0.0000) 27 O 4.503192 4.666261 24.785990 ( 0.0000, 0.0000, 0.0000) 28 O 1.893463 4.666113 24.787566 ( 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 3.197740 6.207428 20.166839 ( 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 0.000557 6.318803 23.377851 ( 0.0000, 0.0000, 0.0000) 38 O 3.197613 6.228984 22.543443 ( 0.0000, 0.0000, 0.0000) 39 O 1.242406 7.783839 21.403716 ( 0.0000, 0.0000, 0.0000) 40 O 5.153111 7.783915 21.404033 ( 0.0000, 0.0000, 0.0000) 41 O 0.004978 6.311565 26.003247 ( 0.0000, 0.0000, 0.0000) 42 O 4.434089 7.789097 24.731868 ( 0.0000, 0.0000, 0.0000) 43 O 1.962138 7.788698 24.733717 ( 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 -0.000045 -0.005698 21.410494 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197570 1.494793 21.462688 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198847 -0.000516 24.983547 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000512 1.566015 24.693225 ( 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 -0.000009 3.089958 21.453112 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197691 4.656082 21.442826 ( 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 -0.000074 6.224184 21.453556 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197591 7.816113 21.461892 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000613 7.778482 24.671961 ( 0.0000, 0.0000, 0.0000) 68 O 3.200775 0.013106 26.661406 ( 0.0000, 0.0000, 0.0000) 69 O 1.960602 1.527448 24.721214 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.200464 6.163744 25.164647 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198358 3.157051 25.156264 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002494 4.635139 25.074161 ( 0.0000, 0.0000, 0.0000) 73 O 3.198658 3.006113 26.790844 ( 0.0000, 0.0000, 0.0000) 74 O 3.195888 6.294919 26.811605 ( 0.0000, 0.0000, 0.0000) 75 H 0.699404 6.321999 26.672326 ( 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 09:14:25 -1.74 +inf -547.033362 4 1 iter: 2 09:15:25 -2.50 -2.72 -547.811127 3 1 iter: 3 09:16:33 -2.94 -2.12 -547.405559 4 1 iter: 4 09:17:38 -3.37 -2.28 -546.970679 3 1 iter: 5 09:18:45 -3.81 -3.00 -546.953621 3 1 iter: 6 09:19:46 -3.89 -3.18 -546.947236 3 1 iter: 7 09:20:54 -3.91 -3.22 -546.943421 3 1 iter: 8 09:21:59 -4.29 -3.10 -546.947631 3 1 iter: 9 09:23:07 -4.37 -3.25 -546.939447 3 1 iter: 10 09:24:11 -4.45 -3.38 -546.940214 3 1 iter: 11 09:25:15 -4.68 -3.46 -546.939513 3 1 iter: 12 09:26:22 -4.93 -3.71 -546.941809 2 1 iter: 13 09:27:29 -5.32 -3.49 -546.938950 2 1 iter: 14 09:28:33 -5.58 -3.67 -546.940158 2 1 iter: 15 09:29:38 -5.63 -3.84 -546.939312 3 1 iter: 16 09:30:45 -5.84 -3.98 -546.940349 3 1 iter: 17 09:31:50 -5.98 -3.86 -546.939564 3 1 iter: 18 09:32:56 -6.19 -4.14 -546.940212 2 1 iter: 19 09:33:58 -6.34 -3.89 -546.939437 2 1 iter: 20 09:35:08 -6.41 -4.08 -546.939713 2 1 iter: 21 09:36:12 -6.22 -4.19 -546.939310 2 1 iter: 22 09:37:18 -6.41 -4.36 -546.939760 3 1 iter: 23 09:38:22 -6.41 -4.17 -546.939080 2 1 iter: 24 09:39:32 -6.52 -4.23 -546.939400 2 1 iter: 25 09:40:37 -6.87 -4.42 -546.939203 2 1 iter: 26 09:41:43 -7.05 -4.38 -546.939233 2 1 iter: 27 09:42:47 -6.96 -4.57 -546.939155 2 1 iter: 28 09:43:56 -7.25 -4.44 -546.939491 2 1 iter: 29 09:45:00 -7.06 -4.50 -546.939198 2 1 iter: 30 09:46:06 -7.39 -4.51 -546.939365 2 1 iter: 31 09:47:09 -7.53 -4.66 -546.939334 2 1 Converged after 31 iterations. Dipole moment: (-61.158393, -47.225229, -0.550043) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.130599 Potential: -607.434284 External: +0.000000 XC: -406.322305 Entropy (-ST): -1.537158 Local: +25.455235 -------------------------- Free energy: -547.707913 Extrapolated: -546.939334 Dipole-layer corrected work functions: 5.685657, 7.354439 eV Fermi level: -6.52005 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.62562 0.49458 0 338 -6.61593 0.48192 0 339 -6.48740 0.27939 0 340 -6.47665 0.26212 1 337 -6.63149 0.50197 1 338 -6.59882 0.45823 1 339 -6.53112 0.35177 1 340 -6.49098 0.28523 No gap Forces in eV/Ang: 0 O -0.00022 -0.00249 -0.30267 1 O -0.00001 0.00211 0.46968 2 O -0.45727 -0.00623 -0.66220 3 O 0.45732 -0.00620 -0.66202 4 O 0.00002 0.00493 -0.02303 5 O -0.00131 -0.01042 0.22429 6 O 0.00782 0.03013 -0.08073 7 O -0.00763 0.02937 -0.08029 8 O -0.04467 0.08843 0.23639 9 O 0.00140 0.00979 0.04728 10 O -0.00135 0.00659 0.01341 11 O 0.00415 0.00998 0.00913 12 O -0.01331 0.13464 -0.00448 13 O -0.02722 0.09598 0.06501 14 O 0.00078 -0.00370 -0.35873 15 O 0.00010 -0.00178 0.52060 16 O -0.44810 -0.00060 -0.65038 17 O 0.44808 -0.00050 -0.64959 18 O 0.00039 -0.00243 -0.00346 19 O 0.00100 -0.05377 0.52961 20 O -0.04297 -0.00444 -0.04260 21 O 0.04292 -0.00517 -0.04313 22 O 0.00587 0.04316 0.02382 23 O 0.00191 0.00537 0.04213 24 O 0.02589 0.02402 -0.00145 25 O -0.02679 0.02191 -0.00265 26 O 0.01988 0.64308 0.03626 27 O 0.18079 0.24404 0.06501 28 O -0.14297 0.21454 0.13472 29 O 0.00125 0.00715 -0.35447 30 O 0.00024 0.00426 0.52120 31 O -0.45865 0.00680 -0.66210 32 O 0.45957 0.00618 -0.66228 33 O 0.00096 0.01172 0.00417 34 O 0.00021 0.05148 0.48966 35 O 0.00487 -0.03735 -0.07911 36 O -0.00452 -0.03748 -0.07882 37 O -0.01323 0.06715 0.14180 38 O 0.00017 -0.00776 0.07154 39 O -0.02048 -0.02342 0.01390 40 O 0.03081 -0.02029 0.01295 41 O -0.42756 -0.46393 1.28117 42 O 0.07414 -0.16572 0.10513 43 O -0.06932 -0.18126 0.11532 44 O 0.00014 0.00096 1.48265 45 O -0.00009 -0.01345 1.40972 46 O -0.00008 0.01589 1.41104 47 Ru -0.00010 0.00028 1.63327 48 Ru -0.00035 0.08327 -2.42233 49 Ru 0.00064 -0.00759 -0.04875 50 Ru -0.00181 0.12321 -0.33445 51 Ru -0.00006 -0.01611 -0.09545 52 Ru -0.00486 0.01561 -0.00398 53 Ru 0.02893 0.04681 -0.01276 54 Ru 0.02335 -0.17521 -0.27023 55 Ru 0.00025 -0.00773 1.64905 56 Ru 0.00026 -0.00143 -2.38073 57 Ru -0.00051 -0.10874 0.28085 58 Ru -0.00350 -0.00355 -0.26444 59 Ru -0.00171 0.02681 -0.07727 60 Ru -0.00173 0.00707 -0.01802 61 Ru -0.00000 0.00718 1.64963 62 Ru -0.00101 -0.08307 -2.42246 63 Ru 0.00012 0.08780 0.28229 64 Ru -0.00091 -0.12393 -0.32169 65 Ru -0.00607 -0.08168 0.04401 66 Ru -0.00505 0.00149 -0.00734 67 Ru 0.05376 1.25906 -1.57776 68 O -0.00599 -0.04724 -0.03223 69 O 0.03244 0.10547 0.05812 70 Ti 0.16988 0.16387 -0.15621 71 Ti -0.00351 -0.29545 0.06452 72 Ti -0.16363 -2.11680 -0.93517 73 O -0.01454 0.06901 0.00918 74 O -0.34656 -0.04249 -0.03747 75 H 0.64437 0.37025 0.77705 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O O Ti OTi O Ti 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 3.197779 -0.003803 20.128588 ( 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 -0.000745 -0.007103 23.377657 ( 0.0000, 0.0000, 0.0000) 9 O 3.197401 -0.008138 22.780386 ( 0.0000, 0.0000, 0.0000) 10 O 1.243016 1.532759 21.404467 ( 0.0000, 0.0000, 0.0000) 11 O 5.152403 1.532982 21.404834 ( 0.0000, 0.0000, 0.0000) 12 O -0.000317 0.000765 25.714894 ( 0.0000, 0.0000, 0.0000) 13 O 4.435056 1.529428 24.721172 ( 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 3.197706 3.106948 20.166508 ( 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 0.000903 2.996545 23.370903 ( 0.0000, 0.0000, 0.0000) 23 O 3.197648 3.082652 22.545064 ( 0.0000, 0.0000, 0.0000) 24 O 1.225218 4.655301 21.440212 ( 0.0000, 0.0000, 0.0000) 25 O 5.170132 4.655298 21.440545 ( 0.0000, 0.0000, 0.0000) 26 O 0.000765 3.025876 25.963074 ( 0.0000, 0.0000, 0.0000) 27 O 4.506152 4.670548 24.787060 ( 0.0000, 0.0000, 0.0000) 28 O 1.891172 4.669851 24.789883 ( 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 3.197757 6.207641 20.166912 ( 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 0.000305 6.320235 23.379994 ( 0.0000, 0.0000, 0.0000) 38 O 3.197618 6.228852 22.544710 ( 0.0000, 0.0000, 0.0000) 39 O 1.242027 7.783412 21.403988 ( 0.0000, 0.0000, 0.0000) 40 O 5.153666 7.783541 21.404287 ( 0.0000, 0.0000, 0.0000) 41 O -0.004025 6.303590 26.023359 ( 0.0000, 0.0000, 0.0000) 42 O 4.435610 7.786347 24.733611 ( 0.0000, 0.0000, 0.0000) 43 O 1.960758 7.785710 24.735631 ( 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 -0.000046 -0.005983 21.408569 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197484 1.495117 21.462609 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199328 0.000242 24.983777 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000935 1.563381 24.688540 ( 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 -0.000037 3.090465 21.451705 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197657 4.656205 21.442543 ( 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 -0.000178 6.222644 21.454522 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197504 7.816103 21.461753 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001635 7.798577 24.645491 ( 0.0000, 0.0000, 0.0000) 68 O 3.200671 0.012249 26.660458 ( 0.0000, 0.0000, 0.0000) 69 O 1.961095 1.529336 24.722246 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.203420 6.166467 25.162546 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198254 3.152086 25.157386 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.005247 4.598613 25.058088 ( 0.0000, 0.0000, 0.0000) 73 O 3.198400 3.007315 26.791087 ( 0.0000, 0.0000, 0.0000) 74 O 3.189654 6.294147 26.810389 ( 0.0000, 0.0000, 0.0000) 75 H 0.712142 6.328670 26.687374 ( 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 09:49:50 -1.81 +inf -547.153298 3 1 iter: 2 09:50:53 -2.72 -2.97 -547.155336 3 1 iter: 3 09:51:58 -3.15 -2.80 -547.569091 3 1 iter: 4 09:53:06 -3.41 -2.27 -547.131202 3 1 iter: 5 09:54:11 -3.46 -3.05 -547.120888 3 1 iter: 6 09:55:15 -3.84 -2.97 -547.110639 3 1 iter: 7 09:56:17 -4.13 -3.30 -547.108169 3 1 iter: 8 09:57:26 -4.43 -3.22 -547.106804 3 1 iter: 9 09:58:30 -4.62 -3.43 -547.106869 3 1 iter: 10 09:59:36 -4.88 -3.58 -547.105999 2 1 iter: 11 10:00:38 -5.09 -3.44 -547.108588 3 1 iter: 12 10:01:47 -5.19 -3.41 -547.108723 3 1 iter: 13 10:02:52 -5.19 -3.52 -547.105597 3 1 iter: 14 10:04:00 -5.23 -3.48 -547.107301 3 1 iter: 15 10:05:02 -5.58 -3.79 -547.106989 2 1 iter: 16 10:06:10 -5.93 -3.91 -547.106467 2 1 iter: 17 10:07:16 -6.42 -4.16 -547.106521 2 1 iter: 18 10:08:24 -6.69 -4.02 -547.106567 2 1 iter: 19 10:09:29 -6.29 -4.14 -547.105603 2 1 iter: 20 10:10:37 -6.55 -3.89 -547.106349 2 1 iter: 21 10:11:43 -6.68 -4.32 -547.106069 2 1 iter: 22 10:12:52 -6.59 -4.59 -547.105955 2 1 iter: 23 10:13:57 -6.83 -4.46 -547.105928 2 1 iter: 24 10:15:02 -7.26 -4.51 -547.106090 2 1 iter: 25 10:16:05 -7.47 -4.72 -547.105975 2 1 Converged after 25 iterations. Dipole moment: (-60.548809, -47.534805, -0.579205) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +441.419415 Potential: -607.070564 External: +0.000000 XC: -406.141548 Entropy (-ST): -1.541588 Local: +25.457516 -------------------------- Free energy: -547.876769 Extrapolated: -547.105975 Dipole-layer corrected work functions: 5.685891, 7.443151 eV Fermi level: -6.56452 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.67012 0.49462 0 338 -6.66004 0.48144 0 339 -6.53062 0.27737 0 340 -6.52094 0.26183 1 337 -6.67540 0.50127 1 338 -6.64230 0.45680 1 339 -6.57522 0.35115 1 340 -6.53436 0.28344 No gap Forces in eV/Ang: 0 O -0.00031 -0.00116 -0.30407 1 O -0.00004 0.00181 0.46810 2 O -0.45737 -0.00611 -0.66283 3 O 0.45739 -0.00607 -0.66271 4 O -0.00009 0.00326 -0.01318 5 O -0.00001 -0.01137 0.21000 6 O 0.00778 0.02980 -0.08064 7 O -0.00756 0.02907 -0.08018 8 O -0.02932 0.22478 0.05928 9 O 0.00123 0.00351 0.05507 10 O -0.00487 0.00655 0.01639 11 O 0.00545 0.00807 0.01173 12 O -0.00375 0.16113 -0.10953 13 O 0.02073 0.07962 0.06437 14 O 0.00088 -0.00960 -0.35922 15 O 0.00012 -0.00074 0.52210 16 O -0.44790 -0.00074 -0.65065 17 O 0.44793 -0.00061 -0.64992 18 O 0.00014 0.00045 -0.00196 19 O 0.00076 -0.05942 0.52597 20 O -0.04282 -0.00406 -0.04264 21 O 0.04282 -0.00463 -0.04327 22 O 0.00437 0.06085 0.00132 23 O 0.00218 0.00239 0.01864 24 O 0.01661 0.01776 -0.00123 25 O -0.01774 0.01602 -0.00172 26 O 0.01073 0.14753 0.14592 27 O -0.01053 0.14915 0.01563 28 O 0.02455 0.12725 0.07473 29 O 0.00130 0.01254 -0.35423 30 O 0.00019 0.00351 0.52222 31 O -0.45904 0.00664 -0.66239 32 O 0.46000 0.00602 -0.66253 33 O 0.00080 0.01027 0.00383 34 O 0.00017 0.06413 0.46736 35 O 0.00449 -0.03739 -0.07961 36 O -0.00420 -0.03740 -0.07918 37 O -0.01390 0.16567 -0.14118 38 O 0.00106 -0.00061 0.03878 39 O -0.02513 -0.02490 0.02319 40 O 0.02719 -0.02388 0.01992 41 O -0.00919 -0.32422 0.89638 42 O 0.13206 -0.00876 0.01337 43 O -0.10011 -0.01804 0.01827 44 O 0.00016 0.00036 1.48089 45 O -0.00007 -0.01280 1.40787 46 O -0.00008 0.01563 1.40897 47 Ru -0.00010 0.00039 1.63486 48 Ru -0.00033 0.08396 -2.42522 49 Ru 0.00076 -0.00772 -0.05243 50 Ru -0.00198 0.13603 -0.33593 51 Ru -0.00270 0.00180 -0.14619 52 Ru -0.00253 0.02279 0.00268 53 Ru 0.01551 0.00457 -0.00990 54 Ru 0.01360 -0.01356 -0.17309 55 Ru 0.00024 -0.00715 1.65005 56 Ru 0.00018 -0.00160 -2.38475 57 Ru -0.00054 -0.10825 0.27723 58 Ru -0.00322 0.00047 -0.26621 59 Ru -0.00040 0.03262 -0.10012 60 Ru -0.00287 0.01148 0.00756 61 Ru -0.00003 0.00638 1.65071 62 Ru -0.00105 -0.08346 -2.42584 63 Ru 0.00016 0.08851 0.27970 64 Ru -0.00091 -0.14366 -0.31656 65 Ru -0.00376 -0.07811 0.10552 66 Ru -0.00128 -0.01189 0.00532 67 Ru 0.03209 0.02066 -0.43275 68 O -0.00577 -0.04456 -0.01491 69 O -0.00544 0.08506 0.06201 70 Ti 0.10698 -0.00719 -0.04296 71 Ti -0.02157 -0.03753 0.03161 72 Ti -0.03531 -1.17846 -0.53462 73 O -0.00991 0.03617 0.05128 74 O -0.34107 -0.02593 -0.06461 75 H 0.18319 0.30675 0.28099 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti OTi O Ti O O ORu 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 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 3.197777 -0.003705 20.128174 ( 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 -0.001639 -0.001458 23.380175 ( 0.0000, 0.0000, 0.0000) 9 O 3.197437 -0.008016 22.781905 ( 0.0000, 0.0000, 0.0000) 10 O 1.242895 1.532939 21.404921 ( 0.0000, 0.0000, 0.0000) 11 O 5.152549 1.533214 21.405159 ( 0.0000, 0.0000, 0.0000) 12 O -0.000462 0.005228 25.712275 ( 0.0000, 0.0000, 0.0000) 13 O 4.435457 1.531714 24.722946 ( 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 3.197711 3.106945 20.166444 ( 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 0.001029 2.998131 23.371018 ( 0.0000, 0.0000, 0.0000) 23 O 3.197708 3.082728 22.545679 ( 0.0000, 0.0000, 0.0000) 24 O 1.225717 4.655831 21.440178 ( 0.0000, 0.0000, 0.0000) 25 O 5.169603 4.655777 21.440494 ( 0.0000, 0.0000, 0.0000) 26 O 0.001103 3.032094 25.966563 ( 0.0000, 0.0000, 0.0000) 27 O 4.506648 4.675106 24.787680 ( 0.0000, 0.0000, 0.0000) 28 O 1.891181 4.673747 24.792193 ( 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 3.197780 6.207935 20.167018 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000086 6.324476 23.377261 ( 0.0000, 0.0000, 0.0000) 38 O 3.197644 6.228804 22.545942 ( 0.0000, 0.0000, 0.0000) 39 O 1.241347 7.782724 21.404598 ( 0.0000, 0.0000, 0.0000) 40 O 5.154439 7.782891 21.404818 ( 0.0000, 0.0000, 0.0000) 41 O -0.007376 6.294133 26.048151 ( 0.0000, 0.0000, 0.0000) 42 O 4.439103 7.785451 24.734354 ( 0.0000, 0.0000, 0.0000) 43 O 1.958049 7.784553 24.736528 ( 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 -0.000107 -0.006023 21.404631 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197403 1.495742 21.462644 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199799 0.000528 24.983811 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001365 1.562530 24.683359 ( 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 -0.000053 3.091357 21.449035 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197581 4.656497 21.442649 ( 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 -0.000291 6.220410 21.457253 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197452 7.815818 21.461830 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002676 7.803782 24.628889 ( 0.0000, 0.0000, 0.0000) 68 O 3.200512 0.010995 26.659695 ( 0.0000, 0.0000, 0.0000) 69 O 1.961077 1.531795 24.723936 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.206643 6.166998 25.161266 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197722 3.149952 25.158406 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.006759 4.562152 25.041709 ( 0.0000, 0.0000, 0.0000) 73 O 3.198104 3.008461 26.792344 ( 0.0000, 0.0000, 0.0000) 74 O 3.180166 6.293337 26.808356 ( 0.0000, 0.0000, 0.0000) 75 H 0.720425 6.337514 26.698497 ( 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 10:18:47 -1.97 +inf -547.722033 4 1 iter: 2 10:19:48 -1.80 -2.24 -585.728507 35 1 iter: 3 10:20:55 -2.11 -1.41 -547.343930 4 1 iter: 4 10:22:00 -2.66 -2.53 -547.196286 4 1 iter: 5 10:23:07 -3.38 -3.04 -547.190637 3 1 iter: 6 10:24:10 -3.70 -3.06 -547.193284 3 1 iter: 7 10:25:17 -4.06 -3.04 -547.180423 3 1 iter: 8 10:26:22 -4.04 -3.05 -547.174147 3 1 iter: 9 10:27:28 -4.51 -3.28 -547.174160 3 1 iter: 10 10:28:31 -4.75 -3.53 -547.173209 2 1 iter: 11 10:29:35 -4.86 -3.51 -547.174472 3 1 iter: 12 10:30:44 -5.06 -3.56 -547.176071 3 1 iter: 13 10:31:49 -5.18 -3.54 -547.172841 3 1 iter: 14 10:32:54 -5.62 -3.84 -547.173247 2 1 iter: 15 10:33:54 -5.98 -4.14 -547.173153 2 1 iter: 16 10:35:03 -6.14 -4.12 -547.173458 2 1 iter: 17 10:36:08 -6.49 -4.32 -547.173478 2 1 iter: 18 10:37:15 -6.70 -4.24 -547.173343 2 1 iter: 19 10:38:18 -6.50 -4.44 -547.173067 2 1 iter: 20 10:39:27 -6.84 -4.30 -547.173501 2 1 iter: 21 10:40:33 -7.02 -4.40 -547.173226 2 1 iter: 22 10:41:41 -7.35 -4.54 -547.173227 2 1 iter: 23 10:42:43 -7.48 -4.60 -547.173293 2 1 Converged after 23 iterations. Dipole moment: (-60.288851, -48.306624, -0.605031) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +441.288884 Potential: -607.063204 External: +0.000000 XC: -406.084867 Entropy (-ST): -1.542047 Local: +25.456918 -------------------------- Free energy: -547.944317 Extrapolated: -547.173293 Dipole-layer corrected work functions: 5.684993, 7.520603 eV Fermi level: -6.60280 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.70897 0.49534 0 338 -6.69889 0.48220 0 339 -6.56880 0.27721 0 340 -6.55953 0.26232 1 337 -6.71370 0.50130 1 338 -6.67993 0.45587 1 339 -6.61367 0.35144 1 340 -6.57248 0.28318 No gap Forces in eV/Ang: 0 O -0.00037 -0.00085 -0.30321 1 O -0.00007 0.00137 0.46767 2 O -0.45647 -0.00619 -0.66228 3 O 0.45652 -0.00613 -0.66220 4 O -0.00021 0.00105 0.00102 5 O 0.00044 -0.01096 0.18683 6 O 0.00734 0.02968 -0.07974 7 O -0.00710 0.02896 -0.07929 8 O -0.01670 0.23233 -0.08856 9 O 0.00194 0.00529 0.04424 10 O -0.00623 0.01000 0.01085 11 O 0.00491 0.01042 0.00589 12 O 0.00618 0.06070 -0.15990 13 O 0.03998 0.06576 0.05916 14 O 0.00091 -0.01281 -0.35863 15 O 0.00012 0.00018 0.52381 16 O -0.44666 -0.00087 -0.64982 17 O 0.44671 -0.00072 -0.64913 18 O -0.00021 0.00493 0.00156 19 O 0.00054 -0.06309 0.51738 20 O -0.04276 -0.00376 -0.04151 21 O 0.04280 -0.00420 -0.04222 22 O 0.00448 0.12233 0.01344 23 O 0.00183 0.00193 0.00902 24 O 0.01394 0.00458 0.00193 25 O -0.01546 0.00334 0.00092 26 O 0.00628 -0.17991 0.26834 27 O -0.07087 0.07654 -0.00210 28 O 0.06610 0.06878 0.03769 29 O 0.00129 0.01430 -0.35179 30 O 0.00013 0.00328 0.52380 31 O -0.45815 0.00664 -0.66153 32 O 0.45911 0.00605 -0.66163 33 O 0.00058 0.00890 0.00399 34 O 0.00034 0.06655 0.45873 35 O 0.00426 -0.03728 -0.07935 36 O -0.00410 -0.03726 -0.07887 37 O -0.00677 0.19318 -0.25283 38 O 0.00055 0.00335 0.02003 39 O -0.02113 -0.01819 0.02327 40 O 0.01646 -0.01857 0.01809 41 O -0.03514 -0.32813 0.25462 42 O 0.11934 0.05909 -0.02868 43 O -0.07588 0.04780 -0.02610 44 O 0.00018 -0.00007 1.48235 45 O -0.00005 -0.01252 1.40964 46 O -0.00008 0.01565 1.41085 47 Ru -0.00012 0.00014 1.63602 48 Ru -0.00035 0.08402 -2.42044 49 Ru 0.00089 -0.00767 -0.05326 50 Ru -0.00188 0.14452 -0.34028 51 Ru -0.00283 0.01644 -0.10758 52 Ru -0.00067 0.01035 0.02043 53 Ru 0.00797 -0.00571 -0.01950 54 Ru 0.00267 -0.07863 -0.10527 55 Ru 0.00022 -0.00701 1.65128 56 Ru 0.00014 -0.00187 -2.38016 57 Ru -0.00053 -0.10953 0.27650 58 Ru -0.00297 0.00968 -0.26632 59 Ru 0.00051 0.02128 -0.12408 60 Ru -0.00271 0.01256 0.02091 61 Ru -0.00003 0.00609 1.65117 62 Ru -0.00105 -0.08331 -2.42146 63 Ru 0.00030 0.09018 0.28036 64 Ru -0.00082 -0.16247 -0.31462 65 Ru -0.00219 -0.02709 0.06715 66 Ru 0.00087 -0.00563 0.01934 67 Ru 0.02418 -0.43603 0.30347 68 O -0.00651 -0.04510 0.00108 69 O -0.02071 0.06534 0.06086 70 Ti 0.02800 -0.07170 0.00444 71 Ti -0.02762 0.11180 0.05178 72 Ti 0.08387 -0.26720 -0.18253 73 O -0.00708 0.01901 0.04873 74 O -0.30508 0.00371 -0.03549 75 H 0.16796 0.24781 0.22481 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti OTi O Ti O O ORu 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 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 3.197772 -0.003649 20.128042 ( 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 -0.002288 0.004683 23.379556 ( 0.0000, 0.0000, 0.0000) 9 O 3.197488 -0.007854 22.783244 ( 0.0000, 0.0000, 0.0000) 10 O 1.242741 1.533199 21.405269 ( 0.0000, 0.0000, 0.0000) 11 O 5.152691 1.533502 21.405368 ( 0.0000, 0.0000, 0.0000) 12 O -0.000407 0.007741 25.708499 ( 0.0000, 0.0000, 0.0000) 13 O 4.436254 1.533799 24.724709 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197709 3.107038 20.166454 ( 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 0.001164 3.001067 23.371390 ( 0.0000, 0.0000, 0.0000) 23 O 3.197763 3.082800 22.546114 ( 0.0000, 0.0000, 0.0000) 24 O 1.226180 4.656100 21.440205 ( 0.0000, 0.0000, 0.0000) 25 O 5.169100 4.656005 21.440493 ( 0.0000, 0.0000, 0.0000) 26 O 0.001358 3.031651 25.972855 ( 0.0000, 0.0000, 0.0000) 27 O 4.505862 4.678316 24.787969 ( 0.0000, 0.0000, 0.0000) 28 O 1.892081 4.676585 24.793842 ( 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 3.197799 6.208209 20.167134 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000340 6.329432 23.372009 ( 0.0000, 0.0000, 0.0000) 38 O 3.197661 6.228839 22.546807 ( 0.0000, 0.0000, 0.0000) 39 O 1.240719 7.782145 21.405234 ( 0.0000, 0.0000, 0.0000) 40 O 5.155022 7.782321 21.405329 ( 0.0000, 0.0000, 0.0000) 41 O -0.009398 6.284111 26.063092 ( 0.0000, 0.0000, 0.0000) 42 O 4.442428 7.785963 24.734248 ( 0.0000, 0.0000, 0.0000) 43 O 1.955773 7.784727 24.736538 ( 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 -0.000178 -0.005740 21.401397 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197359 1.496117 21.463056 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200151 0.000619 24.983235 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001572 1.560160 24.679338 ( 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 -0.000052 3.092048 21.445741 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197506 4.656836 21.443038 ( 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 -0.000377 6.219177 21.459284 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197444 7.815654 21.462223 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.003512 7.800059 24.626762 ( 0.0000, 0.0000, 0.0000) 68 O 3.200329 0.009687 26.659593 ( 0.0000, 0.0000, 0.0000) 69 O 1.960764 1.533933 24.725695 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.208391 6.166140 25.160443 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197048 3.150890 25.159850 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.005874 4.542768 25.031763 ( 0.0000, 0.0000, 0.0000) 73 O 3.197857 3.009286 26.793613 ( 0.0000, 0.0000, 0.0000) 74 O 3.171003 6.293125 26.807270 ( 0.0000, 0.0000, 0.0000) 75 H 0.726836 6.345427 26.707051 ( 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 10:45:24 -2.42 +inf -547.210992 3 1 iter: 2 10:46:29 -3.24 -3.14 -547.226159 3 1 iter: 3 10:47:29 -3.67 -2.84 -547.305820 3 1 iter: 4 10:48:39 -4.09 -2.61 -547.207531 3 1 iter: 5 10:49:43 -4.34 -3.28 -547.201380 3 1 iter: 6 10:50:50 -4.35 -3.55 -547.199346 2 1 iter: 7 10:51:52 -4.68 -3.68 -547.198941 2 1 iter: 8 10:53:01 -5.04 -3.49 -547.199152 2 1 iter: 9 10:54:05 -5.12 -3.76 -547.201064 3 1 iter: 10 10:55:12 -5.50 -3.70 -547.199341 2 1 iter: 11 10:56:14 -5.76 -3.93 -547.199841 3 1 iter: 12 10:57:24 -5.87 -3.89 -547.200763 3 1 iter: 13 10:58:27 -5.97 -3.80 -547.199161 3 1 iter: 14 10:59:35 -6.26 -4.00 -547.199675 2 1 iter: 15 11:00:36 -6.54 -4.30 -547.199646 2 1 iter: 16 11:01:45 -6.73 -4.39 -547.199494 2 1 iter: 17 11:02:49 -6.75 -4.48 -547.199415 2 1 iter: 18 11:03:58 -7.03 -4.45 -547.199706 2 1 iter: 19 11:05:00 -7.14 -4.37 -547.199345 2 1 iter: 20 11:06:08 -7.34 -4.50 -547.199503 2 1 iter: 21 11:07:12 -7.41 -4.69 -547.199439 2 1 Converged after 21 iterations. Dipole moment: (-60.208929, -48.971342, -0.616441) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +440.667888 Potential: -606.607372 External: +0.000000 XC: -405.950118 Entropy (-ST): -1.539971 Local: +25.460149 -------------------------- Free energy: -547.969424 Extrapolated: -547.199439 Dipole-layer corrected work functions: 5.684997, 7.555224 eV Fermi level: -6.62011 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.72613 0.49515 0 338 -6.71620 0.48220 0 339 -6.58669 0.27815 0 340 -6.57696 0.26251 1 337 -6.73085 0.50109 1 338 -6.69678 0.45520 1 339 -6.63092 0.35133 1 340 -6.58966 0.28297 No gap Forces in eV/Ang: 0 O -0.00035 -0.00114 -0.30326 1 O -0.00007 0.00177 0.46710 2 O -0.45687 -0.00629 -0.66220 3 O 0.45695 -0.00623 -0.66215 4 O -0.00041 0.00052 0.01421 5 O 0.00057 -0.00891 0.16425 6 O 0.00718 0.02977 -0.07936 7 O -0.00693 0.02906 -0.07894 8 O -0.00687 0.10245 -0.12041 9 O 0.00235 0.01015 0.02742 10 O -0.00628 0.01577 0.00034 11 O 0.00426 0.01586 -0.00411 12 O 0.01039 -0.04863 -0.13568 13 O 0.03591 0.04426 0.05043 14 O 0.00087 -0.01390 -0.35982 15 O 0.00012 -0.00015 0.52359 16 O -0.44705 -0.00153 -0.64974 17 O 0.44712 -0.00137 -0.64907 18 O -0.00051 0.00767 0.00696 19 O 0.00044 -0.06487 0.49858 20 O -0.04285 -0.00393 -0.04100 21 O 0.04291 -0.00428 -0.04173 22 O 0.00609 0.12735 0.01052 23 O 0.00077 0.00328 0.00786 24 O 0.01160 -0.00674 0.00174 25 O -0.01349 -0.00758 0.00007 26 O 0.00319 -0.30001 0.23082 27 O -0.04679 0.03451 -0.00210 28 O 0.04571 0.03901 0.00916 29 O 0.00126 0.01387 -0.35038 30 O 0.00007 0.00346 0.52396 31 O -0.45841 0.00726 -0.66147 32 O 0.45935 0.00671 -0.66155 33 O 0.00026 0.00769 0.00579 34 O 0.00053 0.06201 0.46594 35 O 0.00468 -0.03674 -0.07971 36 O -0.00458 -0.03674 -0.07925 37 O -0.00032 0.16145 -0.19146 38 O -0.00031 0.00492 0.01556 39 O -0.01113 -0.00404 0.01403 40 O 0.00400 -0.00475 0.00835 41 O 0.07707 -0.25342 0.06616 42 O 0.06232 0.05911 -0.02222 43 O -0.01845 0.04735 -0.02753 44 O 0.00019 0.00088 1.48253 45 O -0.00004 -0.01354 1.40973 46 O -0.00009 0.01560 1.41161 47 Ru -0.00015 0.00068 1.63567 48 Ru -0.00039 0.08420 -2.42291 49 Ru 0.00092 -0.00666 -0.05359 50 Ru -0.00165 0.14598 -0.34964 51 Ru -0.00245 0.01465 -0.04772 52 Ru -0.00001 0.00209 0.03046 53 Ru 0.00936 0.00105 0.00254 54 Ru -0.00389 -0.05324 -0.03487 55 Ru 0.00019 -0.00792 1.65161 56 Ru 0.00013 -0.00314 -2.38132 57 Ru -0.00046 -0.11111 0.27595 58 Ru -0.00280 0.01780 -0.27051 59 Ru 0.00060 0.01203 -0.10051 60 Ru -0.00147 0.00723 0.02048 61 Ru -0.00003 0.00608 1.65014 62 Ru -0.00102 -0.08232 -2.42243 63 Ru 0.00044 0.09097 0.28077 64 Ru -0.00071 -0.17162 -0.32068 65 Ru -0.00215 0.01466 -0.00680 66 Ru 0.00106 0.00216 0.02267 67 Ru 0.00863 -0.44033 0.46348 68 O -0.00539 -0.04103 -0.02473 69 O -0.02110 0.03721 0.05229 70 Ti -0.00795 -0.03707 0.02875 71 Ti -0.01429 0.13577 0.05781 72 Ti 0.09639 0.00380 -0.07828 73 O -0.00515 0.01155 0.05343 74 O -0.23537 0.03257 -0.02284 75 H 0.06300 0.17019 0.09927 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O O Ti Ti O Ti O O ORu 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 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 3.197758 -0.003582 20.128278 ( 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 -0.003023 0.011665 23.376598 ( 0.0000, 0.0000, 0.0000) 9 O 3.197588 -0.007441 22.784993 ( 0.0000, 0.0000, 0.0000) 10 O 1.242465 1.533821 21.405537 ( 0.0000, 0.0000, 0.0000) 11 O 5.152913 1.534154 21.405412 ( 0.0000, 0.0000, 0.0000) 12 O -0.000132 0.008424 25.702388 ( 0.0000, 0.0000, 0.0000) 13 O 4.437643 1.536640 24.727438 ( 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 3.197695 3.107301 20.166642 ( 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 0.001437 3.006535 23.371974 ( 0.0000, 0.0000, 0.0000) 23 O 3.197824 3.082955 22.546743 ( 0.0000, 0.0000, 0.0000) 24 O 1.226874 4.656161 21.440261 ( 0.0000, 0.0000, 0.0000) 25 O 5.168326 4.656011 21.440483 ( 0.0000, 0.0000, 0.0000) 26 O 0.001670 3.025217 25.983265 ( 0.0000, 0.0000, 0.0000) 27 O 4.504663 4.682091 24.788315 ( 0.0000, 0.0000, 0.0000) 28 O 1.893449 4.680161 24.795581 ( 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 3.197822 6.208631 20.167382 ( 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 -0.000552 6.337201 23.363901 ( 0.0000, 0.0000, 0.0000) 38 O 3.197664 6.228973 22.548007 ( 0.0000, 0.0000, 0.0000) 39 O 1.239949 7.781594 21.406063 ( 0.0000, 0.0000, 0.0000) 40 O 5.155603 7.781767 21.405919 ( 0.0000, 0.0000, 0.0000) 41 O -0.008799 6.269318 26.080029 ( 0.0000, 0.0000, 0.0000) 42 O 4.446453 7.787373 24.733926 ( 0.0000, 0.0000, 0.0000) 43 O 1.953631 7.785538 24.736173 ( 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 -0.000294 -0.005211 21.397749 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197315 1.496463 21.464140 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200739 0.000864 24.982732 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001669 1.556676 24.674951 ( 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 -0.000040 3.092907 21.440658 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197413 4.657275 21.443785 ( 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 -0.000512 6.218536 21.460513 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197452 7.815613 21.463075 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004405 7.789913 24.632745 ( 0.0000, 0.0000, 0.0000) 68 O 3.200045 0.007582 26.658881 ( 0.0000, 0.0000, 0.0000) 69 O 1.960104 1.536642 24.728447 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.209875 6.165116 25.159988 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196229 3.154243 25.162529 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003261 4.523174 25.020033 ( 0.0000, 0.0000, 0.0000) 73 O 3.197513 3.010347 26.795942 ( 0.0000, 0.0000, 0.0000) 74 O 3.157590 6.293757 26.806006 ( 0.0000, 0.0000, 0.0000) 75 H 0.733664 6.356278 26.716699 ( 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 11:09:47 -2.21 +inf -547.232334 3 1 iter: 2 11:10:56 -3.01 -3.08 -547.429689 4 1 iter: 3 11:12:00 -3.54 -2.46 -547.235138 3 1 iter: 4 11:13:07 -3.93 -3.03 -547.230835 3 1 iter: 5 11:14:08 -4.22 -3.23 -547.230925 3 1 iter: 6 11:15:17 -4.34 -3.30 -547.225507 3 1 iter: 7 11:16:20 -4.66 -3.46 -547.225565 2 1 iter: 8 11:17:28 -4.96 -3.54 -547.227773 2 1 iter: 9 11:18:28 -5.00 -3.46 -547.226241 2 1 iter: 10 11:19:36 -5.16 -3.26 -547.224864 3 1 iter: 11 11:20:40 -5.20 -3.51 -547.226579 3 1 iter: 12 11:21:48 -5.49 -3.79 -547.225254 3 1 iter: 13 11:22:49 -5.67 -3.93 -547.225646 2 1 iter: 14 11:23:55 -5.74 -4.11 -547.226348 2 1 iter: 15 11:25:01 -6.10 -3.90 -547.225433 2 1 iter: 16 11:26:07 -6.29 -4.00 -547.225357 3 1 iter: 17 11:27:10 -6.41 -4.23 -547.225993 2 1 iter: 18 11:28:13 -6.63 -4.08 -547.225482 2 1 iter: 19 11:29:22 -6.77 -4.39 -547.225616 2 1 iter: 20 11:30:27 -6.72 -4.35 -547.225646 2 1 iter: 21 11:31:32 -6.89 -4.33 -547.225447 2 1 iter: 22 11:32:36 -6.96 -4.34 -547.225280 2 1 iter: 23 11:33:46 -6.99 -4.49 -547.225714 2 1 iter: 24 11:34:51 -7.10 -4.36 -547.225388 2 1 iter: 25 11:35:55 -7.24 -4.77 -547.225446 2 1 iter: 26 11:36:59 -7.44 -4.96 -547.225418 2 1 Converged after 26 iterations. Dipole moment: (-60.359592, -49.541705, -0.624574) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +439.720814 Potential: -605.888407 External: +0.000000 XC: -405.758835 Entropy (-ST): -1.535822 Local: +25.468921 -------------------------- Free energy: -547.993329 Extrapolated: -547.225418 Dipole-layer corrected work functions: 5.684960, 7.579862 eV Fermi level: -6.63241 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.73813 0.49477 0 338 -6.72854 0.48226 0 339 -6.59991 0.27963 0 340 -6.58947 0.26284 1 337 -6.74301 0.50092 1 338 -6.70879 0.45478 1 339 -6.64317 0.35124 1 340 -6.60226 0.28346 No gap Forces in eV/Ang: 0 O -0.00032 -0.00195 -0.30148 1 O -0.00007 0.00118 0.46844 2 O -0.45680 -0.00630 -0.66198 3 O 0.45693 -0.00622 -0.66196 4 O -0.00073 -0.00039 0.02064 5 O 0.00049 -0.00597 0.14857 6 O 0.00627 0.03004 -0.07842 7 O -0.00603 0.02934 -0.07809 8 O 0.00324 -0.04975 -0.08012 9 O 0.00331 0.01842 0.00967 10 O -0.00616 0.01964 -0.01568 11 O 0.00447 0.01974 -0.01894 12 O 0.01517 -0.15192 -0.05434 13 O 0.01482 0.01751 0.03672 14 O 0.00081 -0.01325 -0.36039 15 O 0.00011 0.00026 0.52453 16 O -0.44709 -0.00165 -0.64958 17 O 0.44718 -0.00148 -0.64891 18 O -0.00080 0.00772 0.01126 19 O 0.00028 -0.06483 0.47969 20 O -0.04365 -0.00382 -0.04019 21 O 0.04368 -0.00406 -0.04096 22 O 0.00914 0.14885 0.05515 23 O -0.00060 0.00294 0.00737 24 O 0.00450 -0.01205 -0.00598 25 O -0.00624 -0.01279 -0.00793 26 O -0.00060 -0.23402 0.05685 27 O 0.02328 0.01546 0.01941 28 O -0.00443 0.01376 -0.01150 29 O 0.00121 0.01149 -0.34689 30 O -0.00000 0.00367 0.52521 31 O -0.45806 0.00728 -0.66131 32 O 0.45898 0.00677 -0.66138 33 O -0.00022 0.00737 0.00796 34 O 0.00075 0.05180 0.47244 35 O 0.00488 -0.03639 -0.07954 36 O -0.00486 -0.03642 -0.07918 37 O 0.00706 0.15345 -0.07152 38 O -0.00160 0.00415 0.01592 39 O 0.00999 0.01556 -0.00822 40 O -0.01621 0.01509 -0.01286 41 O 0.08695 -0.05913 -0.09188 42 O -0.02489 0.01978 0.01606 43 O 0.05110 0.01494 -0.00522 44 O 0.00021 0.00083 1.48280 45 O -0.00003 -0.01337 1.40982 46 O -0.00012 0.01535 1.41192 47 Ru -0.00019 -0.00015 1.63495 48 Ru -0.00045 0.08458 -2.42206 49 Ru 0.00090 -0.00591 -0.04830 50 Ru -0.00136 0.14209 -0.36120 51 Ru -0.00185 0.00431 0.03061 52 Ru 0.00014 -0.00478 0.03297 53 Ru 0.00877 0.01036 -0.01330 54 Ru -0.00672 -0.04532 0.03032 55 Ru 0.00017 -0.00756 1.65225 56 Ru 0.00012 -0.00337 -2.38104 57 Ru -0.00036 -0.11185 0.27928 58 Ru -0.00258 0.02966 -0.27775 59 Ru 0.00035 0.00755 -0.06867 60 Ru 0.00020 0.00055 0.01516 61 Ru -0.00002 0.00604 1.64884 62 Ru -0.00097 -0.08262 -2.42181 63 Ru 0.00064 0.09205 0.28346 64 Ru -0.00055 -0.17837 -0.33224 65 Ru -0.00224 0.06335 -0.07727 66 Ru -0.00031 0.00913 0.02097 67 Ru -0.00529 -0.23213 0.37152 68 O -0.00551 -0.03834 -0.00958 69 O -0.00973 0.00818 0.03644 70 Ti -0.03662 0.02842 0.03279 71 Ti 0.00572 0.09621 0.06755 72 Ti 0.07760 0.00562 0.01833 73 O -0.00545 0.01911 0.06194 74 O -0.21872 0.04480 0.01198 75 H -0.00583 0.05917 0.01687 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O O Ti Ti O Ti O O ORu 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 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 3.197733 -0.003546 20.128819 ( 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 -0.003440 0.014987 23.373436 ( 0.0000, 0.0000, 0.0000) 9 O 3.197722 -0.006781 22.786311 ( 0.0000, 0.0000, 0.0000) 10 O 1.242164 1.534617 21.405365 ( 0.0000, 0.0000, 0.0000) 11 O 5.153150 1.534975 21.405031 ( 0.0000, 0.0000, 0.0000) 12 O 0.000349 0.005764 25.697625 ( 0.0000, 0.0000, 0.0000) 13 O 4.438738 1.538827 24.729941 ( 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 3.197670 3.107616 20.166990 ( 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 0.001808 3.013150 23.373668 ( 0.0000, 0.0000, 0.0000) 23 O 3.197850 3.083112 22.547320 ( 0.0000, 0.0000, 0.0000) 24 O 1.227405 4.655981 21.440146 ( 0.0000, 0.0000, 0.0000) 25 O 5.167711 4.655778 21.440285 ( 0.0000, 0.0000, 0.0000) 26 O 0.001862 3.017349 25.990565 ( 0.0000, 0.0000, 0.0000) 27 O 4.504677 4.685009 24.789057 ( 0.0000, 0.0000, 0.0000) 28 O 1.894008 4.682843 24.796550 ( 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 3.197831 6.209059 20.167707 ( 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 -0.000540 6.345365 23.357628 ( 0.0000, 0.0000, 0.0000) 38 O 3.197631 6.229130 22.549149 ( 0.0000, 0.0000, 0.0000) 39 O 1.239699 7.781576 21.406375 ( 0.0000, 0.0000, 0.0000) 40 O 5.155621 7.781741 21.405989 ( 0.0000, 0.0000, 0.0000) 41 O -0.006833 6.258879 26.090179 ( 0.0000, 0.0000, 0.0000) 42 O 4.448380 7.788424 24.734239 ( 0.0000, 0.0000, 0.0000) 43 O 1.953369 7.786121 24.735998 ( 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 -0.000405 -0.004825 21.396132 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197285 1.496587 21.465482 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201307 0.001279 24.981909 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001613 1.553314 24.672631 ( 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 -0.000028 3.093632 21.436018 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197359 4.657564 21.444539 ( 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 -0.000648 6.219439 21.459695 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197442 7.815779 21.464029 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004877 7.780449 24.642275 ( 0.0000, 0.0000, 0.0000) 68 O 3.199744 0.005432 26.658434 ( 0.0000, 0.0000, 0.0000) 69 O 1.959556 1.538571 24.730947 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.210181 6.165275 25.160097 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195859 3.157940 25.165666 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000224 4.508673 25.012385 ( 0.0000, 0.0000, 0.0000) 73 O 3.197167 3.011504 26.798704 ( 0.0000, 0.0000, 0.0000) 74 O 3.144234 6.295009 26.805621 ( 0.0000, 0.0000, 0.0000) 75 H 0.737983 6.364417 26.723373 ( 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 11:39:48 -2.37 +inf -547.242487 3 1 iter: 2 11:40:49 -3.16 -3.12 -547.468358 3 1 iter: 3 11:41:57 -3.64 -2.44 -547.245028 3 1 iter: 4 11:43:01 -4.12 -3.09 -547.241074 3 1 iter: 5 11:44:09 -4.40 -3.36 -547.243540 3 1 iter: 6 11:45:10 -4.60 -3.33 -547.238330 3 1 iter: 7 11:46:17 -4.94 -3.62 -547.238534 2 1 iter: 8 11:47:22 -5.12 -3.69 -547.239351 2 1 iter: 9 11:48:29 -5.04 -3.61 -547.239267 2 1 iter: 10 11:49:33 -5.21 -3.26 -547.237649 3 1 iter: 11 11:50:40 -5.49 -3.75 -547.239378 3 1 iter: 12 11:51:45 -5.76 -3.79 -547.237841 3 1 iter: 13 11:52:52 -6.04 -4.03 -547.238134 2 1 iter: 14 11:53:54 -6.08 -4.22 -547.238320 2 1 iter: 15 11:55:00 -6.37 -4.22 -547.238010 2 1 iter: 16 11:56:07 -6.62 -4.14 -547.238093 2 1 iter: 17 11:57:13 -6.74 -4.34 -547.238607 2 1 iter: 18 11:58:18 -6.83 -4.12 -547.238048 2 1 iter: 19 11:59:23 -6.97 -4.45 -547.238207 2 1 iter: 20 12:00:31 -6.89 -4.52 -547.238212 2 1 iter: 21 12:01:38 -7.03 -4.55 -547.238157 2 1 iter: 22 12:02:43 -7.24 -4.61 -547.238101 2 1 iter: 23 12:03:48 -7.32 -4.76 -547.238386 2 1 iter: 24 12:04:56 -7.39 -4.40 -547.238045 2 1 iter: 25 12:06:02 -7.66 -4.74 -547.238150 2 1 Converged after 25 iterations. Dipole moment: (-60.621573, -49.557253, -0.627677) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.900132 Potential: -605.238869 External: +0.000000 XC: -405.606832 Entropy (-ST): -1.532407 Local: +25.473622 -------------------------- Free energy: -548.004354 Extrapolated: -547.238150 Dipole-layer corrected work functions: 5.684947, 7.589266 eV Fermi level: -6.63711 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.74269 0.49460 0 338 -6.73332 0.48237 0 339 -6.60538 0.28090 0 340 -6.59435 0.26314 1 337 -6.74770 0.50091 1 338 -6.71338 0.45463 1 339 -6.64790 0.35130 1 340 -6.60746 0.28428 No gap Forces in eV/Ang: 0 O -0.00028 -0.00328 -0.29932 1 O -0.00005 -0.00003 0.47007 2 O -0.45676 -0.00646 -0.66189 3 O 0.45695 -0.00638 -0.66189 4 O -0.00102 0.00072 0.02015 5 O 0.00023 -0.00290 0.14093 6 O 0.00569 0.03020 -0.07700 7 O -0.00545 0.02951 -0.07674 8 O 0.00511 -0.14168 -0.02219 9 O 0.00371 0.02214 0.00056 10 O -0.00851 0.02104 -0.02045 11 O 0.00740 0.02164 -0.02259 12 O 0.01549 -0.20029 0.01799 13 O -0.00473 -0.00152 0.01828 14 O 0.00075 -0.01144 -0.36020 15 O 0.00012 0.00076 0.52517 16 O -0.44719 -0.00124 -0.64948 17 O 0.44730 -0.00107 -0.64881 18 O -0.00100 0.00536 0.01206 19 O 0.00011 -0.06307 0.45896 20 O -0.04456 -0.00355 -0.03898 21 O 0.04456 -0.00373 -0.03982 22 O 0.01020 0.11204 0.08584 23 O -0.00141 0.00383 0.01092 24 O -0.00661 -0.00639 -0.01421 25 O 0.00544 -0.00722 -0.01615 26 O -0.00288 -0.11629 -0.08247 27 O 0.06922 0.00686 0.04383 28 O -0.02983 0.00157 -0.02243 29 O 0.00117 0.00934 -0.34499 30 O -0.00005 0.00424 0.52589 31 O -0.45775 0.00697 -0.66114 32 O 0.45864 0.00650 -0.66121 33 O -0.00061 0.00642 0.00911 34 O 0.00067 0.04337 0.47773 35 O 0.00517 -0.03609 -0.07896 36 O -0.00520 -0.03617 -0.07868 37 O 0.01180 0.13714 0.04817 38 O -0.00262 0.00185 0.01575 39 O 0.03052 0.03604 -0.03004 40 O -0.03421 0.03564 -0.03283 41 O 0.09832 0.01603 -0.15708 42 O -0.08702 -0.02366 0.05164 43 O 0.09277 -0.01898 0.01522 44 O 0.00023 -0.00005 1.48316 45 O -0.00004 -0.01284 1.41015 46 O -0.00014 0.01558 1.41226 47 Ru -0.00021 -0.00170 1.63310 48 Ru -0.00052 0.08459 -2.42109 49 Ru 0.00084 -0.00566 -0.04068 50 Ru -0.00119 0.13316 -0.36948 51 Ru 0.00005 -0.00896 0.07584 52 Ru -0.00054 -0.00614 0.02446 53 Ru 0.00365 0.00779 0.00332 54 Ru -0.00224 -0.03851 0.04539 55 Ru 0.00014 -0.00673 1.65171 56 Ru 0.00012 -0.00275 -2.38105 57 Ru -0.00033 -0.11121 0.28433 58 Ru -0.00238 0.03592 -0.28568 59 Ru 0.00063 0.00902 -0.01611 60 Ru 0.00071 -0.00269 0.01522 61 Ru -0.00002 0.00646 1.64700 62 Ru -0.00094 -0.08338 -2.42210 63 Ru 0.00079 0.09290 0.28747 64 Ru -0.00039 -0.17533 -0.34351 65 Ru -0.00104 0.07239 -0.10359 66 Ru -0.00238 0.00988 0.01514 67 Ru -0.00527 -0.05881 0.17575 68 O -0.00488 -0.03054 -0.01730 69 O 0.00307 -0.01133 0.01470 70 Ti -0.04373 0.08074 0.03140 71 Ti 0.02602 0.03876 0.06172 72 Ti 0.02687 0.00699 0.10084 73 O -0.00518 0.02496 0.06757 74 O -0.17781 0.04663 0.03678 75 H -0.04031 -0.00063 -0.02353 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti O O ORu 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 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 3.197703 -0.003517 20.129422 ( 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 -0.003514 0.013856 23.371585 ( 0.0000, 0.0000, 0.0000) 9 O 3.197847 -0.006098 22.786873 ( 0.0000, 0.0000, 0.0000) 10 O 1.241874 1.535340 21.404919 ( 0.0000, 0.0000, 0.0000) 11 O 5.153391 1.535718 21.404459 ( 0.0000, 0.0000, 0.0000) 12 O 0.000844 0.000916 25.695926 ( 0.0000, 0.0000, 0.0000) 13 O 4.439123 1.539705 24.731316 ( 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 3.197640 3.107848 20.167358 ( 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 0.002150 3.017988 23.375989 ( 0.0000, 0.0000, 0.0000) 23 O 3.197835 3.083249 22.547757 ( 0.0000, 0.0000, 0.0000) 24 O 1.227491 4.655792 21.439831 ( 0.0000, 0.0000, 0.0000) 25 O 5.167568 4.655551 21.439900 ( 0.0000, 0.0000, 0.0000) 26 O 0.001884 3.011689 25.992197 ( 0.0000, 0.0000, 0.0000) 27 O 4.505871 4.686299 24.790176 ( 0.0000, 0.0000, 0.0000) 28 O 1.893772 4.683946 24.796515 ( 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 3.197824 6.209355 20.168011 ( 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 -0.000312 6.351368 23.355776 ( 0.0000, 0.0000, 0.0000) 38 O 3.197568 6.229232 22.549895 ( 0.0000, 0.0000, 0.0000) 39 O 1.240171 7.782248 21.405941 ( 0.0000, 0.0000, 0.0000) 40 O 5.154982 7.782401 21.405402 ( 0.0000, 0.0000, 0.0000) 41 O -0.004001 6.254723 26.091244 ( 0.0000, 0.0000, 0.0000) 42 O 4.447579 7.788487 24.735291 ( 0.0000, 0.0000, 0.0000) 43 O 1.954973 7.786079 24.736162 ( 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 -0.000449 -0.004820 21.396864 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197264 1.496521 21.466496 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201598 0.001566 24.981596 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001548 1.551127 24.672505 ( 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 -0.000010 3.094104 21.433785 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197349 4.657642 21.445158 ( 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 -0.000721 6.221163 21.457464 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197395 7.816027 21.464718 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004977 7.774897 24.650084 ( 0.0000, 0.0000, 0.0000) 68 O 3.199526 0.003973 26.657976 ( 0.0000, 0.0000, 0.0000) 69 O 1.959376 1.539157 24.732255 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.209450 6.166747 25.160717 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196184 3.160329 25.168116 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.001613 4.503546 25.011410 ( 0.0000, 0.0000, 0.0000) 73 O 3.196930 3.012436 26.801117 ( 0.0000, 0.0000, 0.0000) 74 O 3.135378 6.296406 26.806212 ( 0.0000, 0.0000, 0.0000) 75 H 0.738831 6.367788 26.725493 ( 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 12:08:39 -2.84 +inf -547.252970 3 1 iter: 2 12:09:44 -3.29 -3.06 -547.962469 4 1 iter: 3 12:10:52 -3.56 -2.19 -547.249362 3 1 iter: 4 12:11:54 -4.29 -3.24 -547.246773 3 1 iter: 5 12:13:02 -4.88 -3.54 -547.247416 3 1 iter: 6 12:14:06 -5.10 -3.68 -547.245975 2 1 iter: 7 12:15:14 -5.30 -3.84 -547.246094 2 1 iter: 8 12:16:17 -5.55 -3.89 -547.245767 2 1 iter: 9 12:17:26 -5.54 -3.99 -547.245899 2 1 iter: 10 12:18:32 -5.59 -4.11 -547.245024 2 1 iter: 11 12:19:40 -5.99 -3.67 -547.245859 2 1 iter: 12 12:20:45 -6.43 -4.18 -547.245357 2 1 iter: 13 12:21:51 -6.82 -4.30 -547.245623 2 1 iter: 14 12:22:55 -6.97 -4.50 -547.245542 2 1 iter: 15 12:24:04 -7.08 -4.61 -547.245521 2 1 iter: 16 12:25:09 -7.15 -4.60 -547.245528 2 1 iter: 17 12:26:15 -7.41 -4.65 -547.245789 2 1 Converged after 17 iterations. Dipole moment: (-60.902171, -49.052965, -0.626500) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.548561 Potential: -604.949487 External: +0.000000 XC: -405.554774 Entropy (-ST): -1.530283 Local: +25.475053 -------------------------- Free energy: -548.010930 Extrapolated: -547.245789 Dipole-layer corrected work functions: 5.683815, 7.584563 eV Fermi level: -6.63419 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.74009 0.49500 0 338 -6.73124 0.48348 0 339 -6.60249 0.28094 0 340 -6.59178 0.26369 1 337 -6.74529 0.50155 1 338 -6.71075 0.45505 1 339 -6.64536 0.35193 1 340 -6.60549 0.28582 No gap Forces in eV/Ang: 0 O -0.00025 -0.00396 -0.29714 1 O -0.00003 -0.00013 0.47197 2 O -0.45647 -0.00653 -0.66050 3 O 0.45669 -0.00646 -0.66049 4 O -0.00126 0.00445 0.01209 5 O 0.00003 -0.00096 0.14759 6 O 0.00484 0.03052 -0.07533 7 O -0.00461 0.02984 -0.07510 8 O 0.00162 -0.15243 0.03731 9 O 0.00347 0.02161 -0.00036 10 O -0.01359 0.01861 -0.01122 11 O 0.01336 0.01973 -0.01262 12 O 0.01076 -0.15325 0.05575 13 O -0.01139 -0.01036 0.00912 14 O 0.00074 -0.01001 -0.35779 15 O 0.00013 0.00021 0.52660 16 O -0.44707 -0.00128 -0.64826 17 O 0.44718 -0.00111 -0.64757 18 O -0.00112 0.00205 0.00854 19 O 0.00008 -0.05998 0.44614 20 O -0.04534 -0.00350 -0.03739 21 O 0.04529 -0.00366 -0.03829 22 O 0.00490 0.06285 0.07968 23 O -0.00081 0.00315 0.01467 24 O -0.01571 0.00718 -0.01697 25 O 0.01536 0.00631 -0.01745 26 O 0.00032 -0.03873 -0.08757 27 O 0.06999 0.01697 0.06611 28 O -0.02170 -0.00069 -0.01919 29 O 0.00113 0.00846 -0.34194 30 O -0.00006 0.00466 0.52755 31 O -0.45737 0.00711 -0.65982 32 O 0.45827 0.00666 -0.65990 33 O -0.00093 0.00358 0.00932 34 O 0.00049 0.04074 0.47614 35 O 0.00504 -0.03594 -0.07749 36 O -0.00508 -0.03606 -0.07719 37 O 0.00982 0.10337 0.07725 38 O -0.00170 -0.00152 0.01365 39 O 0.04002 0.04441 -0.04179 40 O -0.04152 0.04432 -0.04331 41 O 0.08358 0.04241 -0.12116 42 O -0.08390 -0.04645 0.06923 43 O 0.08408 -0.03393 0.02279 44 O 0.00025 0.00001 1.48640 45 O -0.00004 -0.01332 1.41349 46 O -0.00016 0.01589 1.41570 47 Ru -0.00021 -0.00202 1.63392 48 Ru -0.00057 0.08452 -2.41318 49 Ru 0.00081 -0.00497 -0.03027 50 Ru -0.00119 0.12559 -0.36993 51 Ru 0.00095 -0.01058 0.06122 52 Ru -0.00103 -0.00508 0.01276 53 Ru -0.00123 0.00323 0.00317 54 Ru 0.00429 -0.06041 0.01453 55 Ru 0.00013 -0.00690 1.65325 56 Ru 0.00011 -0.00288 -2.37255 57 Ru -0.00037 -0.11066 0.29141 58 Ru -0.00227 0.03425 -0.28912 59 Ru 0.00053 0.00942 0.03775 60 Ru 0.00070 0.00157 0.01954 61 Ru -0.00004 0.00686 1.64798 62 Ru -0.00093 -0.08320 -2.41424 63 Ru 0.00084 0.09314 0.29367 64 Ru -0.00030 -0.16686 -0.34796 65 Ru -0.00040 0.04939 -0.06640 66 Ru -0.00328 0.00813 0.00883 67 Ru -0.00144 0.03456 -0.02612 68 O -0.00374 -0.01888 -0.00384 69 O 0.00967 -0.01622 0.00341 70 Ti -0.02416 0.07406 0.03084 71 Ti 0.03346 0.00104 0.05379 72 Ti -0.01107 -0.04041 0.11315 73 O -0.00431 0.02664 0.06038 74 O -0.16424 0.05855 0.01012 75 H -0.02799 -0.02025 -0.02297 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 3.197641 -0.003364 20.130321 ( 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 -0.003554 0.009138 23.370548 ( 0.0000, 0.0000, 0.0000) 9 O 3.198060 -0.004870 22.787455 ( 0.0000, 0.0000, 0.0000) 10 O 1.241216 1.536534 21.404238 ( 0.0000, 0.0000, 0.0000) 11 O 5.153994 1.536961 21.403613 ( 0.0000, 0.0000, 0.0000) 12 O 0.001608 -0.007598 25.695470 ( 0.0000, 0.0000, 0.0000) 13 O 4.439294 1.540335 24.732956 ( 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 3.197582 3.108132 20.167933 ( 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 0.002594 3.024442 23.380238 ( 0.0000, 0.0000, 0.0000) 23 O 3.197804 3.083461 22.548562 ( 0.0000, 0.0000, 0.0000) 24 O 1.227167 4.655814 21.439097 ( 0.0000, 0.0000, 0.0000) 25 O 5.167827 4.655513 21.439089 ( 0.0000, 0.0000, 0.0000) 26 O 0.001930 3.004447 25.992203 ( 0.0000, 0.0000, 0.0000) 27 O 4.508585 4.688015 24.792980 ( 0.0000, 0.0000, 0.0000) 28 O 1.893208 4.684992 24.795984 ( 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 3.197792 6.209734 20.168554 ( 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 0.000151 6.360050 23.355398 ( 0.0000, 0.0000, 0.0000) 38 O 3.197469 6.229295 22.550962 ( 0.0000, 0.0000, 0.0000) 39 O 1.241645 7.784038 21.404459 ( 0.0000, 0.0000, 0.0000) 40 O 5.153291 7.784176 21.403722 ( 0.0000, 0.0000, 0.0000) 41 O 0.001029 6.251513 26.088891 ( 0.0000, 0.0000, 0.0000) 42 O 4.444864 7.787527 24.738010 ( 0.0000, 0.0000, 0.0000) 43 O 1.958570 7.785339 24.736798 ( 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 -0.000473 -0.005030 21.398957 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197218 1.496329 21.467840 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201843 0.001900 24.981314 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001593 1.547276 24.672653 ( 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 0.000022 3.094814 21.432529 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197354 4.657793 21.446326 ( 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 -0.000803 6.224073 21.453764 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197270 7.816475 21.465647 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.005046 7.769083 24.658144 ( 0.0000, 0.0000, 0.0000) 68 O 3.199214 0.002041 26.657505 ( 0.0000, 0.0000, 0.0000) 69 O 1.959398 1.539355 24.733688 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.208116 6.169800 25.162235 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197321 3.163025 25.171954 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.003334 4.498242 25.013542 ( 0.0000, 0.0000, 0.0000) 73 O 3.196587 3.014020 26.805069 ( 0.0000, 0.0000, 0.0000) 74 O 3.122179 6.299396 26.806862 ( 0.0000, 0.0000, 0.0000) 75 H 0.738971 6.370727 26.726967 ( 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 12:28:54 -2.57 +inf -547.829551 3 1 iter: 2 12:30:02 -1.70 -2.20 -592.099470 35 1 iter: 3 12:31:04 -2.33 -1.29 -554.545446 35 1 iter: 4 12:32:13 -2.19 -1.70 -547.327167 4 1 iter: 5 12:33:19 -3.00 -2.72 -547.289236 3 1 iter: 6 12:34:26 -3.43 -2.95 -547.263995 3 1 iter: 7 12:35:29 -3.79 -3.24 -547.259638 3 1 iter: 8 12:36:36 -4.45 -3.33 -547.260950 3 1 iter: 9 12:37:43 -4.48 -3.37 -547.256792 3 1 iter: 10 12:38:49 -4.75 -3.59 -547.256336 2 1 iter: 11 12:39:55 -4.96 -3.64 -547.257151 2 1 iter: 12 12:41:00 -5.10 -3.52 -547.254289 3 1 iter: 13 12:42:08 -5.38 -3.71 -547.255232 3 1 iter: 14 12:43:14 -5.54 -3.86 -547.254587 3 1 iter: 15 12:44:19 -5.56 -3.98 -547.254079 2 1 iter: 16 12:45:21 -5.81 -4.13 -547.253776 2 1 iter: 17 12:46:30 -6.19 -3.88 -547.253948 2 1 iter: 18 12:47:34 -6.59 -4.13 -547.253854 2 1 iter: 19 12:48:41 -6.21 -4.09 -547.254450 2 1 iter: 20 12:49:43 -6.80 -4.40 -547.254081 2 1 iter: 21 12:50:52 -6.78 -4.38 -547.254480 2 1 iter: 22 12:51:58 -7.07 -4.47 -547.254260 2 1 iter: 23 12:53:05 -7.17 -4.56 -547.254464 2 1 iter: 24 12:54:09 -7.74 -4.69 -547.254428 2 1 Converged after 24 iterations. Dipole moment: (-61.338715, -47.962264, -0.622572) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.376108 Potential: -604.798731 External: +0.000000 XC: -405.543962 Entropy (-ST): -1.528818 Local: +25.476567 -------------------------- Free energy: -548.018836 Extrapolated: -547.254428 Dipole-layer corrected work functions: 5.684997, 7.573827 eV Fermi level: -6.62941 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.73718 0.49737 0 338 -6.72571 0.48248 0 339 -6.59815 0.28164 0 340 -6.58651 0.26291 1 337 -6.74000 0.50091 1 338 -6.70614 0.45528 1 339 -6.64025 0.35139 1 340 -6.60055 0.28556 No gap Forces in eV/Ang: 0 O -0.00022 -0.00451 -0.29670 1 O -0.00000 0.00020 0.47352 2 O -0.45639 -0.00619 -0.66184 3 O 0.45666 -0.00611 -0.66183 4 O -0.00124 0.00952 -0.00187 5 O -0.00011 0.00334 0.15794 6 O 0.00453 0.03059 -0.07522 7 O -0.00433 0.02994 -0.07507 8 O -0.00869 -0.12221 0.08835 9 O 0.00289 0.01309 0.00305 10 O -0.02142 0.00976 0.01000 11 O 0.02232 0.01091 0.00942 12 O 0.00573 -0.05899 0.08518 13 O -0.00381 -0.02214 0.00174 14 O 0.00075 -0.00754 -0.35927 15 O 0.00016 -0.00044 0.52643 16 O -0.44712 -0.00144 -0.64985 17 O 0.44722 -0.00126 -0.64912 18 O -0.00110 -0.00125 0.00647 19 O -0.00000 -0.05704 0.44097 20 O -0.04594 -0.00334 -0.03707 21 O 0.04581 -0.00349 -0.03816 22 O -0.00141 0.01248 0.05364 23 O 0.00049 0.00309 0.01047 24 O -0.01784 0.02107 -0.01205 25 O 0.01852 0.02042 -0.01096 26 O 0.00607 0.02056 -0.04063 27 O 0.03729 0.02061 0.08722 28 O 0.00826 -0.01302 -0.00862 29 O 0.00116 0.00759 -0.34218 30 O -0.00006 0.00449 0.52788 31 O -0.45726 0.00699 -0.66134 32 O 0.45816 0.00653 -0.66143 33 O -0.00100 -0.00008 0.00844 34 O 0.00008 0.04205 0.47000 35 O 0.00516 -0.03562 -0.07729 36 O -0.00524 -0.03577 -0.07702 37 O 0.00753 0.05652 0.04888 38 O -0.00056 -0.00134 0.01103 39 O 0.04157 0.04052 -0.04239 40 O -0.04196 0.04107 -0.04348 41 O 0.04151 0.08612 -0.05416 42 O -0.04558 -0.04516 0.06817 43 O 0.03885 -0.03052 0.01529 44 O 0.00027 0.00050 1.48175 45 O -0.00004 -0.01357 1.40843 46 O -0.00016 0.01543 1.41098 47 Ru -0.00021 -0.00197 1.63040 48 Ru -0.00063 0.08532 -2.42128 49 Ru 0.00081 -0.00448 -0.02230 50 Ru -0.00133 0.11552 -0.36663 51 Ru 0.00048 -0.01103 0.02392 52 Ru -0.00077 0.01010 -0.01057 53 Ru -0.00790 -0.01582 0.01545 54 Ru 0.01289 -0.07824 -0.01987 55 Ru 0.00012 -0.00673 1.65053 56 Ru 0.00010 -0.00328 -2.38088 57 Ru -0.00050 -0.10858 0.29718 58 Ru -0.00215 0.02718 -0.29352 59 Ru 0.00087 0.02581 0.07222 60 Ru -0.00046 0.00189 0.01231 61 Ru -0.00005 0.00656 1.64481 62 Ru -0.00095 -0.08355 -2.42161 63 Ru 0.00087 0.09309 0.29783 64 Ru -0.00028 -0.15223 -0.35412 65 Ru 0.00093 0.02563 0.00629 66 Ru -0.00275 -0.00333 -0.00365 67 Ru 0.01244 0.08023 -0.19628 68 O -0.00514 0.00014 0.01242 69 O 0.00622 -0.01844 -0.00487 70 Ti -0.01702 0.02503 -0.00385 71 Ti 0.02931 -0.02520 0.03890 72 Ti -0.03065 -0.10047 0.08552 73 O -0.00480 0.02602 0.04900 74 O -0.16056 0.04577 0.02222 75 H 0.00638 -0.03704 -0.01237 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti OTi O Ti 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 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 3.197561 -0.003024 20.131086 ( 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 -0.003812 0.002717 23.371209 ( 0.0000, 0.0000, 0.0000) 9 O 3.198313 -0.003521 22.788105 ( 0.0000, 0.0000, 0.0000) 10 O 1.240163 1.537800 21.403886 ( 0.0000, 0.0000, 0.0000) 11 O 5.155014 1.538293 21.403094 ( 0.0000, 0.0000, 0.0000) 12 O 0.002431 -0.016317 25.696563 ( 0.0000, 0.0000, 0.0000) 13 O 4.439501 1.540495 24.734554 ( 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 3.197507 3.108376 20.168604 ( 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 0.002971 3.030718 23.385085 ( 0.0000, 0.0000, 0.0000) 23 O 3.197791 3.083722 22.549468 ( 0.0000, 0.0000, 0.0000) 24 O 1.226566 4.656251 21.438231 ( 0.0000, 0.0000, 0.0000) 25 O 5.168382 4.655884 21.438174 ( 0.0000, 0.0000, 0.0000) 26 O 0.002112 2.997785 25.991923 ( 0.0000, 0.0000, 0.0000) 27 O 4.511557 4.689994 24.797276 ( 0.0000, 0.0000, 0.0000) 28 O 1.893048 4.685665 24.795371 ( 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 3.197744 6.210083 20.169220 ( 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 0.000720 6.369224 23.355475 ( 0.0000, 0.0000, 0.0000) 38 O 3.197368 6.229351 22.552173 ( 0.0000, 0.0000, 0.0000) 39 O 1.243767 7.786409 21.402336 ( 0.0000, 0.0000, 0.0000) 40 O 5.150950 7.786545 21.401386 ( 0.0000, 0.0000, 0.0000) 41 O 0.006296 6.250207 26.085744 ( 0.0000, 0.0000, 0.0000) 42 O 4.441753 7.785959 24.741725 ( 0.0000, 0.0000, 0.0000) 43 O 1.962397 7.784223 24.737561 ( 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 -0.000497 -0.005421 21.401148 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197166 1.496442 21.468822 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201908 0.001804 24.981474 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001901 1.542216 24.672352 ( 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 0.000071 3.096086 21.432614 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197341 4.657954 21.447596 ( 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 -0.000859 6.227252 21.450718 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197109 7.816761 21.466411 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.005426 7.764480 24.662334 ( 0.0000, 0.0000, 0.0000) 68 O 3.198805 0.000277 26.657285 ( 0.0000, 0.0000, 0.0000) 69 O 1.959456 1.539220 24.734974 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.206477 6.172799 25.163438 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198863 3.165209 25.176259 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.004507 4.491307 25.016902 ( 0.0000, 0.0000, 0.0000) 73 O 3.196163 3.015986 26.809702 ( 0.0000, 0.0000, 0.0000) 74 O 3.106582 6.302940 26.808044 ( 0.0000, 0.0000, 0.0000) 75 H 0.739494 6.372861 26.728298 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:56:53 -2.60 +inf -547.292911 3 1 iter: 2 12:57:56 -2.93 -2.82 -549.130511 2 1 iter: 3 12:59:05 -3.14 -1.98 -547.277532 3 1 iter: 4 13:00:11 -4.12 -2.94 -547.264621 3 1 iter: 5 13:01:20 -4.56 -3.50 -547.262913 2 1 iter: 6 13:02:22 -4.72 -3.59 -547.262697 3 1 iter: 7 13:03:30 -4.94 -3.58 -547.261847 3 1 iter: 8 13:04:36 -5.06 -3.67 -547.261504 3 1 iter: 9 13:05:44 -5.25 -3.81 -547.261268 2 1 iter: 10 13:06:45 -5.31 -3.95 -547.266226 2 1 iter: 11 13:07:54 -5.46 -3.38 -547.260969 3 1 iter: 12 13:08:59 -5.78 -4.04 -547.261434 2 1 iter: 13 13:10:08 -5.99 -4.17 -547.261096 2 1 iter: 14 13:11:11 -6.48 -4.23 -547.261306 2 1 iter: 15 13:12:18 -6.66 -4.33 -547.261130 2 1 iter: 16 13:13:23 -6.75 -4.32 -547.261491 2 1 iter: 17 13:14:30 -6.87 -4.20 -547.261114 2 1 iter: 18 13:15:32 -6.99 -4.36 -547.261262 2 1 iter: 19 13:16:40 -7.00 -4.56 -547.261125 2 1 iter: 20 13:17:45 -7.03 -4.48 -547.261349 2 1 iter: 21 13:18:53 -7.18 -4.64 -547.261237 2 1 iter: 22 13:19:55 -7.30 -4.83 -547.261333 2 1 iter: 23 13:21:03 -7.64 -4.69 -547.261258 2 1 Converged after 23 iterations. Dipole moment: (-61.786018, -46.692004, -0.621400) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.327757 Potential: -604.757817 External: +0.000000 XC: -405.543000 Entropy (-ST): -1.527974 Local: +25.475789 -------------------------- Free energy: -548.025245 Extrapolated: -547.261258 Dipole-layer corrected work functions: 5.685243, 7.570517 eV Fermi level: -6.62788 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.73745 0.49963 0 338 -6.72405 0.48230 0 339 -6.59658 0.28159 0 340 -6.58485 0.26270 1 337 -6.73823 0.50061 1 338 -6.70487 0.45567 1 339 -6.63862 0.35122 1 340 -6.59922 0.28588 No gap Forces in eV/Ang: 0 O -0.00022 -0.00471 -0.29664 1 O 0.00003 0.00072 0.47547 2 O -0.45681 -0.00593 -0.66165 3 O 0.45714 -0.00587 -0.66162 4 O -0.00105 0.01488 -0.01391 5 O -0.00012 0.00896 0.16583 6 O 0.00400 0.03068 -0.07556 7 O -0.00384 0.03004 -0.07551 8 O -0.02112 -0.06836 0.09635 9 O 0.00153 0.00017 0.00033 10 O -0.02766 0.00360 0.03325 11 O 0.02904 0.00410 0.03337 12 O 0.00666 0.00728 0.10703 13 O 0.00803 -0.02999 -0.00130 14 O 0.00076 -0.00542 -0.36049 15 O 0.00020 -0.00103 0.52741 16 O -0.44761 -0.00162 -0.64982 17 O 0.44770 -0.00143 -0.64906 18 O -0.00119 -0.00237 0.00247 19 O 0.00001 -0.05408 0.44184 20 O -0.04669 -0.00317 -0.03707 21 O 0.04649 -0.00333 -0.03842 22 O -0.00733 -0.01183 0.02136 23 O 0.00192 0.00421 0.00402 24 O -0.01422 0.03218 -0.00097 25 O 0.01587 0.03184 0.00123 26 O 0.01394 0.02433 0.04284 27 O 0.00407 0.01894 0.10185 28 O 0.03499 -0.02956 0.00010 29 O 0.00120 0.00791 -0.34264 30 O -0.00005 0.00415 0.52930 31 O -0.45764 0.00700 -0.66131 32 O 0.45857 0.00653 -0.66141 33 O -0.00115 -0.00482 0.00341 34 O -0.00032 0.04737 0.46502 35 O 0.00475 -0.03531 -0.07734 36 O -0.00489 -0.03546 -0.07710 37 O 0.00497 0.01967 -0.01722 38 O 0.00009 -0.00049 0.01155 39 O 0.03978 0.02927 -0.04056 40 O -0.03852 0.02945 -0.04047 41 O 0.00626 0.10597 -0.00817 42 O -0.00054 -0.03510 0.05536 43 O -0.03094 -0.01617 -0.00660 44 O 0.00028 0.00109 1.48211 45 O -0.00003 -0.01398 1.40859 46 O -0.00017 0.01504 1.41156 47 Ru -0.00019 -0.00179 1.62980 48 Ru -0.00070 0.08582 -2.42309 49 Ru 0.00083 -0.00394 -0.01465 50 Ru -0.00151 0.10862 -0.35894 51 Ru -0.00102 -0.00913 -0.02203 52 Ru 0.00009 0.01607 -0.02768 53 Ru -0.00894 -0.02968 0.02358 54 Ru 0.01657 -0.06551 -0.03533 55 Ru 0.00012 -0.00674 1.65018 56 Ru 0.00008 -0.00391 -2.38229 57 Ru -0.00067 -0.10674 0.30368 58 Ru -0.00210 0.01778 -0.29371 59 Ru 0.00083 0.03661 0.08708 60 Ru -0.00157 0.00445 0.00229 61 Ru -0.00007 0.00633 1.64417 62 Ru -0.00098 -0.08341 -2.42266 63 Ru 0.00089 0.09319 0.30392 64 Ru -0.00025 -0.14019 -0.35666 65 Ru 0.00196 0.00182 0.05483 66 Ru -0.00143 -0.00633 -0.01665 67 Ru 0.02142 0.07496 -0.23643 68 O -0.00793 0.01722 0.02995 69 O -0.00061 -0.01801 -0.00900 70 Ti -0.01825 -0.03135 0.01306 71 Ti 0.01854 -0.03601 0.02839 72 Ti -0.02942 -0.10684 0.05253 73 O -0.00340 0.02022 0.03374 74 O -0.13354 0.07544 0.00988 75 H 0.03362 -0.04487 -0.01262 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti OTi O Ti 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 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 3.197447 -0.002318 20.131701 ( 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 -0.004602 -0.005688 23.373506 ( 0.0000, 0.0000, 0.0000) 9 O 3.198636 -0.001994 22.788884 ( 0.0000, 0.0000, 0.0000) 10 O 1.238370 1.539369 21.404210 ( 0.0000, 0.0000, 0.0000) 11 O 5.156790 1.539942 21.403219 ( 0.0000, 0.0000, 0.0000) 12 O 0.003580 -0.026404 25.699766 ( 0.0000, 0.0000, 0.0000) 13 O 4.440025 1.540171 24.736507 ( 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 3.197394 3.108636 20.169434 ( 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 0.003273 3.038152 23.391070 ( 0.0000, 0.0000, 0.0000) 23 O 3.197819 3.084129 22.550579 ( 0.0000, 0.0000, 0.0000) 24 O 1.225667 4.657392 21.437277 ( 0.0000, 0.0000, 0.0000) 25 O 5.169258 4.656939 21.437201 ( 0.0000, 0.0000, 0.0000) 26 O 0.002640 2.989860 25.993151 ( 0.0000, 0.0000, 0.0000) 27 O 4.514979 4.692730 24.804305 ( 0.0000, 0.0000, 0.0000) 28 O 1.893641 4.685885 24.794713 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197666 6.210394 20.170036 ( 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 0.001476 6.380578 23.354541 ( 0.0000, 0.0000, 0.0000) 38 O 3.197249 6.229430 22.553882 ( 0.0000, 0.0000, 0.0000) 39 O 1.246974 7.789654 21.399116 ( 0.0000, 0.0000, 0.0000) 40 O 5.147507 7.789785 21.397916 ( 0.0000, 0.0000, 0.0000) 41 O 0.012492 6.250337 26.082269 ( 0.0000, 0.0000, 0.0000) 42 O 4.438384 7.783598 24.747023 ( 0.0000, 0.0000, 0.0000) 43 O 1.965864 7.782755 24.738149 ( 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 -0.000561 -0.006032 21.403018 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197112 1.496890 21.469445 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201859 0.001090 24.982176 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002567 1.535207 24.671323 ( 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 0.000145 3.098350 21.434116 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197288 4.658243 21.449077 ( 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 -0.000888 6.230980 21.448219 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196905 7.816998 21.466958 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.006326 7.759815 24.663668 ( 0.0000, 0.0000, 0.0000) 68 O 3.198140 -0.001483 26.657594 ( 0.0000, 0.0000, 0.0000) 69 O 1.959431 1.538799 24.736409 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.204125 6.175464 25.165418 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.200928 3.167258 25.181941 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.005561 4.480756 25.021338 ( 0.0000, 0.0000, 0.0000) 73 O 3.195601 3.018673 26.815821 ( 0.0000, 0.0000, 0.0000) 74 O 3.085467 6.308871 26.809507 ( 0.0000, 0.0000, 0.0000) 75 H 0.741052 6.374818 26.729874 ( 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 13:23:39 -2.41 +inf -547.293950 3 1 iter: 2 13:24:42 -3.18 -3.03 -547.301954 2 1 iter: 3 13:25:51 -3.52 -2.78 -547.528204 3 1 iter: 4 13:26:56 -3.75 -2.42 -547.271301 3 1 iter: 5 13:28:02 -4.40 -3.20 -547.270649 3 1 iter: 6 13:29:03 -4.63 -3.48 -547.268842 2 1 iter: 7 13:30:13 -4.72 -3.55 -547.268783 2 1 iter: 8 13:31:18 -4.93 -3.64 -547.268407 2 1 iter: 9 13:32:26 -5.11 -3.70 -547.269951 3 1 iter: 10 13:33:27 -4.97 -3.53 -547.274883 3 1 iter: 11 13:34:35 -4.96 -3.05 -547.268773 3 1 iter: 12 13:35:39 -5.41 -3.82 -547.267708 3 1 iter: 13 13:36:46 -5.86 -4.15 -547.267688 2 1 iter: 14 13:37:47 -6.19 -4.19 -547.267749 2 1 iter: 15 13:38:55 -6.43 -4.27 -547.267755 2 1 iter: 16 13:39:59 -6.54 -4.32 -547.267428 2 1 iter: 17 13:41:08 -6.50 -3.95 -547.268366 2 1 iter: 18 13:42:10 -6.71 -4.05 -547.267807 2 1 iter: 19 13:43:18 -6.76 -4.47 -547.267851 2 1 iter: 20 13:44:22 -6.73 -4.62 -547.267898 2 1 iter: 21 13:45:29 -6.88 -4.66 -547.267865 2 1 iter: 22 13:46:32 -7.23 -4.79 -547.267779 2 1 iter: 23 13:47:39 -7.47 -4.65 -547.268003 2 1 Converged after 23 iterations. Dipole moment: (-62.317832, -45.106633, -0.623081) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.229776 Potential: -604.680062 External: +0.000000 XC: -405.527076 Entropy (-ST): -1.527413 Local: +25.473066 -------------------------- Free energy: -548.031710 Extrapolated: -547.268003 Dipole-layer corrected work functions: 5.684224, 7.574599 eV Fermi level: -6.62941 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.74023 0.50120 0 338 -6.72635 0.48334 0 339 -6.59775 0.28100 0 340 -6.58677 0.26332 1 337 -6.73963 0.50045 1 338 -6.70669 0.45609 1 339 -6.64047 0.35175 1 340 -6.60153 0.28716 No gap Forces in eV/Ang: 0 O -0.00024 -0.00491 -0.29536 1 O 0.00008 0.00020 0.47759 2 O -0.45637 -0.00595 -0.66029 3 O 0.45675 -0.00588 -0.66024 4 O -0.00073 0.02179 -0.02391 5 O 0.00013 0.01713 0.17034 6 O 0.00354 0.03077 -0.07385 7 O -0.00347 0.03013 -0.07396 8 O -0.01430 0.01044 0.07453 9 O 0.00042 -0.01421 -0.00541 10 O -0.02929 0.00006 0.06272 11 O 0.03096 0.00039 0.06367 12 O 0.01066 0.08166 0.07391 13 O 0.02536 -0.04273 -0.00208 14 O 0.00076 -0.00344 -0.35904 15 O 0.00025 -0.00090 0.52974 16 O -0.44714 -0.00114 -0.64848 17 O 0.44720 -0.00095 -0.64770 18 O -0.00140 -0.00087 -0.00125 19 O 0.00023 -0.04998 0.44861 20 O -0.04719 -0.00264 -0.03521 21 O 0.04694 -0.00278 -0.03689 22 O -0.00463 -0.02523 0.00938 23 O 0.00397 0.00502 -0.00698 24 O -0.00555 0.04032 0.01758 25 O 0.00781 0.04067 0.02095 26 O 0.02340 -0.01925 0.12935 27 O -0.03426 0.00233 0.09070 28 O 0.04959 -0.05298 0.00577 29 O 0.00123 0.00973 -0.34122 30 O -0.00004 0.00406 0.53178 31 O -0.45714 0.00665 -0.66000 32 O 0.45808 0.00617 -0.66013 33 O -0.00134 -0.01097 -0.00248 34 O -0.00066 0.05710 0.46064 35 O 0.00412 -0.03520 -0.07532 36 O -0.00435 -0.03531 -0.07510 37 O -0.00627 -0.06270 -0.11841 38 O 0.00155 0.00328 0.00890 39 O 0.02975 0.01295 -0.03251 40 O -0.02733 0.01163 -0.02825 41 O -0.02581 0.10468 0.01999 42 O 0.06717 -0.02386 0.02423 43 O -0.09972 0.01302 -0.04132 44 O 0.00030 0.00027 1.48535 45 O -0.00001 -0.01347 1.41191 46 O -0.00017 0.01515 1.41482 47 Ru -0.00018 -0.00295 1.63038 48 Ru -0.00080 0.08561 -2.41565 49 Ru 0.00081 -0.00364 -0.00501 50 Ru -0.00168 0.10552 -0.34430 51 Ru -0.00344 -0.00430 -0.06641 52 Ru 0.00129 0.01314 -0.02940 53 Ru -0.00540 -0.03430 0.03671 54 Ru 0.01445 -0.03642 -0.02062 55 Ru 0.00011 -0.00596 1.65069 56 Ru 0.00006 -0.00342 -2.37589 57 Ru -0.00094 -0.10461 0.31300 58 Ru -0.00205 0.00699 -0.28828 59 Ru 0.00017 0.03660 0.08700 60 Ru -0.00199 0.01230 -0.00307 61 Ru -0.00008 0.00661 1.64456 62 Ru -0.00103 -0.08375 -2.41689 63 Ru 0.00088 0.09358 0.31329 64 Ru -0.00017 -0.13257 -0.35588 65 Ru 0.00212 -0.01553 0.08107 66 Ru 0.00108 -0.00628 -0.02302 67 Ru 0.01442 0.05724 -0.16786 68 O -0.01247 0.03357 0.03912 69 O -0.01174 -0.02307 -0.01322 70 Ti -0.01546 -0.08721 0.03334 71 Ti 0.00398 -0.04550 0.00770 72 Ti -0.01620 -0.07621 0.02869 73 O -0.00524 0.00711 0.01073 74 O -0.12193 0.04617 0.01800 75 H 0.05572 -0.04503 -0.02319 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti OTi O Ti 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 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 3.197351 -0.001397 20.131734 ( 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 -0.005375 -0.011590 23.376438 ( 0.0000, 0.0000, 0.0000) 9 O 3.198883 -0.001127 22.789360 ( 0.0000, 0.0000, 0.0000) 10 O 1.236539 1.540548 21.405606 ( 0.0000, 0.0000, 0.0000) 11 O 5.158638 1.541188 21.404484 ( 0.0000, 0.0000, 0.0000) 12 O 0.004639 -0.032378 25.703218 ( 0.0000, 0.0000, 0.0000) 13 O 4.440890 1.539171 24.737944 ( 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 3.197285 3.108826 20.170027 ( 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 0.003456 3.043274 23.395759 ( 0.0000, 0.0000, 0.0000) 23 O 3.197914 3.084523 22.551263 ( 0.0000, 0.0000, 0.0000) 24 O 1.224937 4.658947 21.436923 ( 0.0000, 0.0000, 0.0000) 25 O 5.170009 4.658438 21.436892 ( 0.0000, 0.0000, 0.0000) 26 O 0.003462 2.983566 25.996380 ( 0.0000, 0.0000, 0.0000) 27 O 4.516924 4.694784 24.811030 ( 0.0000, 0.0000, 0.0000) 28 O 1.894877 4.685119 24.794344 ( 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 3.197585 6.210424 20.170590 ( 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 0.001884 6.387700 23.351601 ( 0.0000, 0.0000, 0.0000) 38 O 3.197191 6.229560 22.555317 ( 0.0000, 0.0000, 0.0000) 39 O 1.249839 7.792255 21.396183 ( 0.0000, 0.0000, 0.0000) 40 O 5.144514 7.792353 21.394889 ( 0.0000, 0.0000, 0.0000) 41 O 0.016572 6.252083 26.080322 ( 0.0000, 0.0000, 0.0000) 42 O 4.437207 7.781394 24.751317 ( 0.0000, 0.0000, 0.0000) 43 O 1.966614 7.781931 24.737804 ( 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 -0.000675 -0.006559 21.403193 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197096 1.497422 21.469447 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201759 -0.000002 24.983410 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003297 1.529481 24.670287 ( 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 0.000199 3.100647 21.436677 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197216 4.658698 21.450126 ( 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 -0.000876 6.233472 21.447703 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196777 7.817078 21.466975 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.007193 7.757566 24.661832 ( 0.0000, 0.0000, 0.0000) 68 O 3.197412 -0.002203 26.658440 ( 0.0000, 0.0000, 0.0000) 69 O 1.959185 1.538077 24.737251 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.202154 6.175930 25.167505 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.202507 3.167897 25.186252 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.006065 4.471179 25.024907 ( 0.0000, 0.0000, 0.0000) 73 O 3.195073 3.020771 26.820523 ( 0.0000, 0.0000, 0.0000) 74 O 3.067522 6.313841 26.810989 ( 0.0000, 0.0000, 0.0000) 75 H 0.743312 6.375603 26.730749 ( 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 13:50:18 -2.56 +inf -547.848736 3 1 iter: 2 13:51:19 -1.71 -2.21 -594.195166 33 1 iter: 3 13:52:27 -2.36 -1.27 -555.924256 4 1 iter: 4 13:53:32 -2.17 -1.66 -547.342517 4 1 iter: 5 13:54:40 -2.98 -2.73 -547.301766 3 1 iter: 6 13:55:41 -3.46 -3.00 -547.282620 3 1 iter: 7 13:56:49 -3.79 -3.23 -547.277735 3 1 iter: 8 13:57:52 -4.46 -3.27 -547.278916 3 1 iter: 9 13:59:00 -4.46 -3.35 -547.274404 3 1 iter: 10 14:00:03 -4.75 -3.57 -547.273721 2 1 iter: 11 14:01:10 -4.96 -3.64 -547.274433 2 1 iter: 12 14:02:15 -5.07 -3.55 -547.271878 3 1 iter: 13 14:03:22 -5.39 -3.78 -547.272733 3 1 iter: 14 14:04:26 -5.50 -3.85 -547.271905 3 1 iter: 15 14:05:32 -5.60 -4.04 -547.271530 2 1 iter: 16 14:06:38 -5.90 -4.06 -547.271333 2 1 iter: 17 14:07:45 -6.23 -3.87 -547.271582 2 1 iter: 18 14:08:49 -6.60 -4.19 -547.271427 2 1 iter: 19 14:09:52 -6.27 -4.10 -547.272029 2 1 iter: 20 14:11:00 -6.77 -4.37 -547.271620 2 1 iter: 21 14:12:06 -6.69 -4.33 -547.272053 2 1 iter: 22 14:13:11 -7.01 -4.49 -547.271831 2 1 iter: 23 14:14:13 -7.05 -4.56 -547.272089 2 1 iter: 24 14:15:10 -7.57 -4.65 -547.272067 2 1 Converged after 24 iterations. Dipole moment: (-62.697303, -44.089045, -0.624749) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.052481 Potential: -604.542436 External: +0.000000 XC: -405.488944 Entropy (-ST): -1.528231 Local: +25.470947 -------------------------- Free energy: -548.036183 Extrapolated: -547.272067 Dipole-layer corrected work functions: 5.684796, 7.580230 eV Fermi level: -6.63251 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.74409 0.50214 0 338 -6.72913 0.48291 0 339 -6.60080 0.28091 0 340 -6.58986 0.26330 1 337 -6.74174 0.49920 1 338 -6.70966 0.45589 1 339 -6.64329 0.35128 1 340 -6.60447 0.28690 No gap Forces in eV/Ang: 0 O -0.00025 -0.00390 -0.29688 1 O 0.00015 0.00036 0.47742 2 O -0.45611 -0.00594 -0.66143 3 O 0.45653 -0.00586 -0.66138 4 O -0.00016 0.02588 -0.02489 5 O 0.00031 0.02488 0.16596 6 O 0.00338 0.03090 -0.07470 7 O -0.00339 0.03024 -0.07497 8 O 0.00067 0.07518 0.01281 9 O 0.00014 -0.02342 -0.00877 10 O -0.02084 0.00124 0.07880 11 O 0.02209 0.00310 0.08067 12 O 0.01131 0.14430 0.01791 13 O 0.03206 -0.05075 0.00009 14 O 0.00078 -0.00318 -0.36007 15 O 0.00031 -0.00114 0.52997 16 O -0.44677 -0.00121 -0.64976 17 O 0.44680 -0.00101 -0.64897 18 O -0.00142 0.00149 -0.00390 19 O 0.00043 -0.04674 0.46106 20 O -0.04717 -0.00247 -0.03549 21 O 0.04686 -0.00256 -0.03748 22 O -0.01034 -0.07167 -0.01574 23 O 0.00613 0.00478 -0.01639 24 O 0.00949 0.03931 0.03182 25 O -0.00776 0.04048 0.03608 26 O 0.02094 -0.02557 0.15529 27 O -0.04305 -0.01344 0.07442 28 O 0.03861 -0.07147 0.00690 29 O 0.00127 0.01178 -0.34117 30 O -0.00003 0.00388 0.53248 31 O -0.45676 0.00677 -0.66136 32 O 0.45771 0.00629 -0.66149 33 O -0.00112 -0.01488 -0.00712 34 O -0.00076 0.06700 0.45773 35 O 0.00394 -0.03491 -0.07558 36 O -0.00426 -0.03499 -0.07542 37 O -0.01096 -0.10281 -0.16262 38 O 0.00410 0.00990 0.00242 39 O 0.01071 -0.00377 -0.01624 40 O -0.00845 -0.00770 -0.00862 41 O -0.04331 0.06555 0.02429 42 O 0.10453 -0.01962 0.00021 43 O -0.10696 0.03144 -0.06295 44 O 0.00031 0.00053 1.48214 45 O 0.00002 -0.01377 1.40860 46 O -0.00016 0.01495 1.41177 47 Ru -0.00018 -0.00286 1.62962 48 Ru -0.00088 0.08559 -2.41978 49 Ru 0.00070 -0.00221 -0.00531 50 Ru -0.00175 0.10906 -0.33561 51 Ru -0.00369 0.00546 -0.07023 52 Ru 0.00181 0.00791 -0.01707 53 Ru 0.00106 -0.02585 0.02506 54 Ru 0.00937 -0.00585 0.00492 55 Ru 0.00011 -0.00622 1.64935 56 Ru 0.00006 -0.00400 -2.37967 57 Ru -0.00116 -0.10352 0.31636 58 Ru -0.00209 -0.00070 -0.28473 59 Ru -0.00040 0.02538 0.07059 60 Ru -0.00062 0.01856 -0.01231 61 Ru -0.00009 0.00667 1.64286 62 Ru -0.00105 -0.08316 -2.42103 63 Ru 0.00086 0.09316 0.31643 64 Ru -0.00009 -0.13433 -0.35833 65 Ru 0.00038 -0.01643 0.05727 66 Ru 0.00310 -0.00646 -0.02343 67 Ru -0.00364 0.02644 -0.04711 68 O -0.01494 0.04246 0.04608 69 O -0.01029 -0.02801 -0.01489 70 Ti -0.01223 -0.10615 0.05896 71 Ti -0.00720 -0.05377 -0.00061 72 Ti 0.00404 -0.01410 0.03273 73 O -0.01079 0.00500 -0.01025 74 O -0.10993 0.01593 -0.00281 75 H 0.05987 -0.03796 -0.04008 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti OTi O Ti 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 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 3.197286 -0.000185 20.131053 ( 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 -0.005902 -0.014159 23.379467 ( 0.0000, 0.0000, 0.0000) 9 O 3.199029 -0.001197 22.789336 ( 0.0000, 0.0000, 0.0000) 10 O 1.234855 1.541217 21.408416 ( 0.0000, 0.0000, 0.0000) 11 O 5.160376 1.541941 21.407279 ( 0.0000, 0.0000, 0.0000) 12 O 0.005501 -0.032303 25.706756 ( 0.0000, 0.0000, 0.0000) 13 O 4.442048 1.537065 24.738557 ( 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 3.197184 3.108925 20.170276 ( 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 0.003260 3.043945 23.398156 ( 0.0000, 0.0000, 0.0000) 23 O 3.198117 3.084874 22.551280 ( 0.0000, 0.0000, 0.0000) 24 O 1.224589 4.660963 21.437430 ( 0.0000, 0.0000, 0.0000) 25 O 5.170426 4.660450 21.437542 ( 0.0000, 0.0000, 0.0000) 26 O 0.004485 2.980458 26.001227 ( 0.0000, 0.0000, 0.0000) 27 O 4.517202 4.695594 24.817221 ( 0.0000, 0.0000, 0.0000) 28 O 1.896567 4.682694 24.794227 ( 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 3.197504 6.210043 20.170753 ( 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 0.001901 6.388888 23.346846 ( 0.0000, 0.0000, 0.0000) 38 O 3.197253 6.229840 22.556197 ( 0.0000, 0.0000, 0.0000) 39 O 1.252026 7.793884 21.393820 ( 0.0000, 0.0000, 0.0000) 40 O 5.142333 7.793878 21.392664 ( 0.0000, 0.0000, 0.0000) 41 O 0.017804 6.256142 26.079216 ( 0.0000, 0.0000, 0.0000) 42 O 4.438676 7.779270 24.754202 ( 0.0000, 0.0000, 0.0000) 43 O 1.964525 7.781923 24.736219 ( 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 -0.000819 -0.006852 21.401744 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197128 1.498014 21.468765 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201622 -0.001432 24.984949 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004053 1.525870 24.669730 ( 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 0.000226 3.102735 21.440743 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197155 4.659379 21.450402 ( 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 -0.000838 6.234483 21.449101 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196761 7.816915 21.466265 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.007718 7.758727 24.656663 ( 0.0000, 0.0000, 0.0000) 68 O 3.196628 -0.001373 26.660156 ( 0.0000, 0.0000, 0.0000) 69 O 1.958872 1.536746 24.737127 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.200641 6.173710 25.170001 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.203435 3.166358 25.188650 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.005889 4.465146 25.028469 ( 0.0000, 0.0000, 0.0000) 73 O 3.194523 3.022156 26.823012 ( 0.0000, 0.0000, 0.0000) 74 O 3.054837 6.317352 26.811949 ( 0.0000, 0.0000, 0.0000) 75 H 0.745907 6.374248 26.729825 ( 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 14:17:32 -2.76 +inf -547.443169 3 1 iter: 2 14:18:31 -2.25 -2.46 -561.681553 3 1 iter: 3 14:19:30 -2.50 -1.52 -547.525126 4 1 iter: 4 14:20:29 -3.06 -2.44 -547.296163 3 1 iter: 5 14:21:28 -3.59 -3.13 -547.281221 3 1 iter: 6 14:22:27 -4.14 -3.46 -547.279150 3 1 iter: 7 14:23:26 -4.69 -3.46 -547.280013 3 1 iter: 8 14:24:25 -4.77 -3.56 -547.279616 3 1 iter: 9 14:25:24 -4.99 -3.57 -547.277734 2 1 iter: 10 14:26:23 -5.30 -3.85 -547.277750 2 1 iter: 11 14:27:22 -5.52 -3.85 -547.277410 2 1 iter: 12 14:28:21 -5.52 -3.99 -547.276614 3 1 iter: 13 14:29:19 -5.79 -3.78 -547.277520 2 1 iter: 14 14:30:18 -5.98 -4.03 -547.276759 2 1 iter: 15 14:31:17 -6.37 -3.96 -547.276813 2 1 iter: 16 14:32:15 -6.61 -4.13 -547.277045 2 1 iter: 17 14:33:14 -6.70 -4.45 -547.277170 2 1 iter: 18 14:34:12 -7.11 -4.60 -547.277111 2 1 iter: 19 14:35:11 -6.90 -4.60 -547.277410 2 1 iter: 20 14:36:10 -7.31 -4.45 -547.277226 2 1 iter: 21 14:37:09 -7.58 -4.77 -547.277219 2 1 Converged after 21 iterations. Dipole moment: (-62.859101, -43.945141, -0.627302) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.962895 Potential: -604.490072 External: +0.000000 XC: -405.458553 Entropy (-ST): -1.529820 Local: +25.473421 -------------------------- Free energy: -548.042129 Extrapolated: -547.277219 Dipole-layer corrected work functions: 5.684681, 7.587862 eV Fermi level: -6.63627 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.74729 0.50145 0 338 -6.73284 0.48283 0 339 -6.60414 0.28023 0 340 -6.59379 0.26358 1 337 -6.74487 0.49842 1 338 -6.71318 0.45555 1 339 -6.64686 0.35096 1 340 -6.60801 0.28655 No gap Forces in eV/Ang: 0 O -0.00030 -0.00202 -0.29797 1 O 0.00021 -0.00061 0.47635 2 O -0.45703 -0.00628 -0.66064 3 O 0.45746 -0.00619 -0.66060 4 O 0.00066 0.02209 -0.01279 5 O 0.00013 0.03201 0.15424 6 O 0.00313 0.03126 -0.07608 7 O -0.00321 0.03056 -0.07652 8 O 0.01123 0.10440 -0.07155 9 O 0.00162 -0.02608 -0.01248 10 O -0.00183 0.00469 0.06144 11 O 0.00166 0.00757 0.06297 12 O 0.01465 0.09431 -0.03691 13 O 0.02737 -0.03884 0.00882 14 O 0.00078 -0.00425 -0.36047 15 O 0.00036 -0.00042 0.53028 16 O -0.44752 -0.00073 -0.64885 17 O 0.44751 -0.00053 -0.64806 18 O -0.00122 0.00489 -0.00520 19 O 0.00065 -0.04472 0.48405 20 O -0.04724 -0.00235 -0.03640 21 O 0.04691 -0.00240 -0.03863 22 O -0.01223 -0.06604 -0.01052 23 O 0.00712 0.00602 -0.02462 24 O 0.02308 0.02506 0.03366 25 O -0.02252 0.02651 0.03637 26 O 0.02010 -0.01653 0.11077 27 O -0.02739 -0.03220 0.06538 28 O 0.00597 -0.08405 0.00598 29 O 0.00129 0.01404 -0.34208 30 O -0.00001 0.00393 0.53286 31 O -0.45755 0.00666 -0.66059 32 O 0.45848 0.00618 -0.66074 33 O -0.00054 -0.01227 -0.01306 34 O -0.00071 0.07617 0.45925 35 O 0.00305 -0.03489 -0.07568 36 O -0.00343 -0.03493 -0.07565 37 O -0.00947 -0.06913 -0.13466 38 O 0.00435 0.01693 -0.00084 39 O -0.01562 -0.01428 -0.00002 40 O 0.01693 -0.01981 0.00646 41 O -0.03891 0.00327 0.00414 42 O 0.07175 -0.01715 -0.00345 43 O -0.04246 0.02635 -0.05628 44 O 0.00032 -0.00031 1.48191 45 O 0.00006 -0.01332 1.40857 46 O -0.00015 0.01516 1.41157 47 Ru -0.00017 -0.00356 1.63298 48 Ru -0.00095 0.08491 -2.41887 49 Ru 0.00053 -0.00083 -0.01306 50 Ru -0.00172 0.11928 -0.32808 51 Ru -0.00161 0.01258 -0.04164 52 Ru 0.00163 -0.00361 0.00725 53 Ru 0.00884 -0.02141 0.01662 54 Ru 0.00310 0.05484 0.04255 55 Ru 0.00012 -0.00600 1.65186 56 Ru 0.00005 -0.00364 -2.37886 57 Ru -0.00138 -0.10312 0.31673 58 Ru -0.00219 -0.00518 -0.27884 59 Ru -0.00074 0.01043 0.01577 60 Ru 0.00079 0.01671 -0.01678 61 Ru -0.00009 0.00710 1.64538 62 Ru -0.00106 -0.08280 -2.42149 63 Ru 0.00078 0.09280 0.31547 64 Ru 0.00001 -0.14483 -0.36016 65 Ru -0.00043 -0.00381 -0.01753 66 Ru 0.00308 0.00024 -0.01617 67 Ru -0.01707 -0.03800 0.11022 68 O -0.01912 0.02862 0.02384 69 O 0.00122 -0.02267 -0.00967 70 Ti -0.02008 -0.06904 0.04458 71 Ti -0.01050 -0.05160 -0.00875 72 Ti 0.02402 0.03954 0.05176 73 O -0.01567 0.00576 -0.00808 74 O -0.12085 0.02413 0.04688 75 H 0.05137 -0.01511 -0.05488 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti OTi O Ti 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 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 3.197200 0.001836 20.130247 ( 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 -0.006477 -0.016571 23.381489 ( 0.0000, 0.0000, 0.0000) 9 O 3.199333 -0.001398 22.789341 ( 0.0000, 0.0000, 0.0000) 10 O 1.232497 1.542556 21.412912 ( 0.0000, 0.0000, 0.0000) 11 O 5.162777 1.543465 21.411719 ( 0.0000, 0.0000, 0.0000) 12 O 0.007142 -0.033257 25.710240 ( 0.0000, 0.0000, 0.0000) 13 O 4.444129 1.534024 24.740198 ( 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 3.197014 3.109245 20.170675 ( 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 0.002888 3.045804 23.402439 ( 0.0000, 0.0000, 0.0000) 23 O 3.198514 3.085530 22.551085 ( 0.0000, 0.0000, 0.0000) 24 O 1.224541 4.664032 21.438465 ( 0.0000, 0.0000, 0.0000) 25 O 5.170548 4.663520 21.438779 ( 0.0000, 0.0000, 0.0000) 26 O 0.006259 2.974235 26.009822 ( 0.0000, 0.0000, 0.0000) 27 O 4.517922 4.696755 24.827561 ( 0.0000, 0.0000, 0.0000) 28 O 1.898641 4.678412 24.794181 ( 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 3.197384 6.209477 20.170864 ( 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 0.001908 6.392484 23.338036 ( 0.0000, 0.0000, 0.0000) 38 O 3.197381 6.230577 22.557717 ( 0.0000, 0.0000, 0.0000) 39 O 1.254872 7.796234 21.390375 ( 0.0000, 0.0000, 0.0000) 40 O 5.139447 7.795986 21.389426 ( 0.0000, 0.0000, 0.0000) 41 O 0.020190 6.259556 26.078568 ( 0.0000, 0.0000, 0.0000) 42 O 4.440994 7.775890 24.758858 ( 0.0000, 0.0000, 0.0000) 43 O 1.962397 7.782027 24.733447 ( 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 -0.001032 -0.007025 21.399630 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197180 1.498676 21.468509 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201723 -0.003665 24.987128 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005138 1.521049 24.669579 ( 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 0.000258 3.105921 21.445498 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197088 4.660607 21.450802 ( 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 -0.000823 6.236570 21.449334 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196751 7.816849 21.465359 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.008191 7.757521 24.654144 ( 0.0000, 0.0000, 0.0000) 68 O 3.195106 -0.000523 26.662566 ( 0.0000, 0.0000, 0.0000) 69 O 1.958567 1.534858 24.737376 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197952 6.170636 25.174061 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.204771 3.164197 25.192844 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.006680 4.454774 25.033989 ( 0.0000, 0.0000, 0.0000) 73 O 3.193368 3.024651 26.827494 ( 0.0000, 0.0000, 0.0000) 74 O 3.031130 6.323554 26.814786 ( 0.0000, 0.0000, 0.0000) 75 H 0.750721 6.373759 26.728554 ( 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 14:39:30 -2.43 +inf -547.343989 3 1 iter: 2 14:40:29 -2.56 -2.66 -552.555186 2 1 iter: 3 14:41:27 -2.76 -1.75 -547.296682 3 1 iter: 4 14:42:26 -3.64 -3.05 -547.287824 3 1 iter: 5 14:43:24 -4.10 -3.26 -547.285078 3 1 iter: 6 14:44:23 -4.44 -3.42 -547.283379 3 1 iter: 7 14:45:21 -4.58 -3.48 -547.282777 3 1 iter: 8 14:46:20 -4.70 -3.60 -547.281163 2 1 iter: 9 14:47:19 -5.04 -3.41 -547.282108 3 1 iter: 10 14:48:17 -5.26 -3.70 -547.282491 2 1 iter: 11 14:49:16 -5.17 -3.69 -547.280866 3 1 iter: 12 14:50:14 -5.43 -3.62 -547.281233 3 1 iter: 13 14:51:13 -5.66 -3.81 -547.281146 3 1 iter: 14 14:52:12 -6.14 -4.06 -547.281068 2 1 iter: 15 14:53:10 -6.33 -4.03 -547.281348 2 1 iter: 16 14:54:09 -6.30 -4.30 -547.281701 2 1 iter: 17 14:55:07 -6.77 -4.30 -547.281269 2 1 iter: 18 14:56:06 -6.71 -4.27 -547.281654 2 1 iter: 19 14:57:04 -6.96 -4.49 -547.281602 2 1 iter: 20 14:58:03 -6.97 -4.44 -547.281729 2 1 iter: 21 14:59:02 -7.16 -4.49 -547.281648 2 1 iter: 22 15:00:00 -7.46 -4.75 -547.281636 2 1 Converged after 22 iterations. Dipole moment: (-63.186781, -43.746641, -0.630712) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.493071 Potential: -604.124898 External: +0.000000 XC: -405.362377 Entropy (-ST): -1.530300 Local: +25.477718 -------------------------- Free energy: -548.046786 Extrapolated: -547.281636 Dipole-layer corrected work functions: 5.684515, 7.598041 eV Fermi level: -6.64128 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.75110 0.49995 0 338 -6.73812 0.48321 0 339 -6.60917 0.28028 0 340 -6.59925 0.26430 1 337 -6.74877 0.49702 1 338 -6.71777 0.45495 1 339 -6.65186 0.35096 1 340 -6.61313 0.28672 No gap Forces in eV/Ang: 0 O -0.00034 0.00102 -0.29939 1 O 0.00032 -0.00128 0.47508 2 O -0.45637 -0.00627 -0.66119 3 O 0.45683 -0.00618 -0.66115 4 O 0.00152 0.01448 0.00237 5 O -0.00037 0.04256 0.14474 6 O 0.00327 0.03243 -0.07771 7 O -0.00346 0.03165 -0.07829 8 O 0.01692 0.10323 -0.11576 9 O 0.00357 -0.02768 -0.01458 10 O 0.02332 -0.00112 0.02520 11 O -0.02622 0.00172 0.02241 12 O 0.01659 0.04456 -0.06327 13 O 0.01931 -0.02296 0.02078 14 O 0.00075 -0.00598 -0.35937 15 O 0.00046 -0.00017 0.53042 16 O -0.44670 -0.00075 -0.64937 17 O 0.44666 -0.00056 -0.64859 18 O -0.00126 0.00672 -0.00497 19 O 0.00105 -0.03949 0.50641 20 O -0.04619 -0.00245 -0.03719 21 O 0.04579 -0.00242 -0.03966 22 O -0.01086 -0.07137 -0.01973 23 O 0.00652 0.00644 -0.03023 24 O 0.02912 0.01206 0.03011 25 O -0.02890 0.01415 0.02934 26 O 0.02247 0.02781 0.06127 27 O -0.01592 -0.06414 0.06285 28 O -0.02124 -0.10179 0.00097 29 O 0.00130 0.01612 -0.34151 30 O 0.00003 0.00368 0.53355 31 O -0.45670 0.00675 -0.66133 32 O 0.45761 0.00627 -0.66148 33 O 0.00007 -0.00809 -0.01715 34 O -0.00079 0.08136 0.45175 35 O 0.00335 -0.03466 -0.07427 36 O -0.00383 -0.03465 -0.07432 37 O -0.00508 -0.02256 -0.03976 38 O 0.00246 0.02561 -0.00748 39 O -0.04359 -0.02469 0.01866 40 O 0.04791 -0.02713 0.02329 41 O -0.03292 -0.06172 0.01073 42 O 0.02615 -0.02652 -0.00002 43 O 0.02285 0.01429 -0.03536 44 O 0.00034 -0.00008 1.48347 45 O 0.00011 -0.01335 1.41016 46 O -0.00015 0.01441 1.41330 47 Ru -0.00015 -0.00331 1.63284 48 Ru -0.00107 0.08498 -2.41814 49 Ru 0.00020 0.00403 -0.01832 50 Ru -0.00164 0.13238 -0.32004 51 Ru 0.00228 0.03027 -0.00099 52 Ru 0.00067 -0.01314 0.03650 53 Ru 0.01237 -0.00747 0.00997 54 Ru 0.00326 0.08359 0.06992 55 Ru 0.00012 -0.00617 1.65089 56 Ru 0.00002 -0.00450 -2.37762 57 Ru -0.00184 -0.10284 0.31933 58 Ru -0.00223 -0.01374 -0.27366 59 Ru -0.00094 -0.01209 -0.02225 60 Ru 0.00131 0.01415 -0.01204 61 Ru -0.00011 0.00693 1.64406 62 Ru -0.00105 -0.08171 -2.42013 63 Ru 0.00058 0.09125 0.31431 64 Ru 0.00025 -0.15485 -0.36711 65 Ru 0.00056 0.00377 -0.07680 66 Ru 0.00078 0.00848 -0.00335 67 Ru -0.02020 -0.05177 0.17098 68 O -0.03063 0.01055 0.00477 69 O 0.01168 -0.01573 -0.00427 70 Ti -0.04055 -0.01757 0.07174 71 Ti -0.01219 -0.04814 -0.01187 72 Ti 0.02533 0.09346 0.07436 73 O -0.02264 0.01517 -0.02273 74 O -0.05754 0.03755 -0.00165 75 H 0.04250 0.00295 -0.07751 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti OTi O Ti 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 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 3.197215 0.002761 20.129745 ( 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 -0.006306 -0.014373 23.380406 ( 0.0000, 0.0000, 0.0000) 9 O 3.199437 -0.002340 22.788824 ( 0.0000, 0.0000, 0.0000) 10 O 1.232294 1.542648 21.415139 ( 0.0000, 0.0000, 0.0000) 11 O 5.162960 1.543655 21.413932 ( 0.0000, 0.0000, 0.0000) 12 O 0.007799 -0.030424 25.710595 ( 0.0000, 0.0000, 0.0000) 13 O 4.445111 1.532259 24.740579 ( 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 3.196948 3.109393 20.170545 ( 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 0.002440 3.043189 23.402379 ( 0.0000, 0.0000, 0.0000) 23 O 3.198778 3.085809 22.550215 ( 0.0000, 0.0000, 0.0000) 24 O 1.225118 4.665314 21.439596 ( 0.0000, 0.0000, 0.0000) 25 O 5.170023 4.664859 21.439991 ( 0.0000, 0.0000, 0.0000) 26 O 0.007272 2.974656 26.013704 ( 0.0000, 0.0000, 0.0000) 27 O 4.517130 4.695343 24.831449 ( 0.0000, 0.0000, 0.0000) 28 O 1.899084 4.674633 24.794263 ( 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 3.197351 6.209002 20.170421 ( 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 0.001676 6.390455 23.334509 ( 0.0000, 0.0000, 0.0000) 38 O 3.197500 6.231271 22.557756 ( 0.0000, 0.0000, 0.0000) 39 O 1.254683 7.796110 21.389898 ( 0.0000, 0.0000, 0.0000) 40 O 5.139769 7.795735 21.389176 ( 0.0000, 0.0000, 0.0000) 41 O 0.019133 6.260985 26.078632 ( 0.0000, 0.0000, 0.0000) 42 O 4.442948 7.774462 24.759674 ( 0.0000, 0.0000, 0.0000) 43 O 1.961060 7.782539 24.731628 ( 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 -0.001057 -0.006486 21.398387 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197227 1.498665 21.468686 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201902 -0.004658 24.988108 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005541 1.522076 24.670947 ( 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 0.000241 3.106540 21.447299 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197091 4.661255 21.450385 ( 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 -0.000779 6.236551 21.448999 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196799 7.816882 21.464699 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.007900 7.758196 24.654155 ( 0.0000, 0.0000, 0.0000) 68 O 3.194120 0.000597 26.663710 ( 0.0000, 0.0000, 0.0000) 69 O 1.958681 1.533750 24.736875 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196617 6.168369 25.176410 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.204713 3.161717 25.192886 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.006869 4.455413 25.037158 ( 0.0000, 0.0000, 0.0000) 73 O 3.192673 3.025271 26.827398 ( 0.0000, 0.0000, 0.0000) 74 O 3.026132 6.325538 26.815620 ( 0.0000, 0.0000, 0.0000) 75 H 0.752715 6.372404 26.725752 ( 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 15:02:21 -3.23 +inf -547.427750 3 1 iter: 2 15:03:15 -2.32 -2.50 -560.154717 4 1 iter: 3 15:04:11 -2.57 -1.55 -547.447989 4 1 iter: 4 15:05:10 -3.24 -2.53 -547.303479 3 1 iter: 5 15:06:08 -3.77 -3.16 -547.288212 3 1 iter: 6 15:07:07 -4.28 -3.58 -547.286603 3 1 iter: 7 15:08:05 -4.81 -3.67 -547.286580 3 1 iter: 8 15:09:04 -5.00 -3.73 -547.286121 3 1 iter: 9 15:10:03 -5.25 -3.80 -547.285134 2 1 iter: 10 15:11:01 -5.62 -4.00 -547.285327 2 1 iter: 11 15:12:00 -5.83 -3.97 -547.285127 2 1 iter: 12 15:12:58 -5.82 -4.10 -547.284160 2 1 iter: 13 15:13:57 -6.20 -3.85 -547.284680 2 1 iter: 14 15:14:55 -6.39 -4.28 -547.284456 2 1 iter: 15 15:15:54 -6.53 -4.21 -547.284295 2 1 iter: 16 15:16:52 -6.81 -4.17 -547.284360 2 1 iter: 17 15:17:51 -7.11 -4.28 -547.284484 2 1 iter: 18 15:18:49 -7.25 -4.47 -547.284557 2 1 iter: 19 15:19:48 -6.92 -4.61 -547.284809 2 1 iter: 20 15:20:46 -7.59 -4.73 -547.284682 2 1 Converged after 20 iterations. Dipole moment: (-63.204626, -44.247526, -0.629538) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.435385 Potential: -604.086504 External: +0.000000 XC: -405.353302 Entropy (-ST): -1.530398 Local: +25.484939 -------------------------- Free energy: -548.049881 Extrapolated: -547.284682 Dipole-layer corrected work functions: 5.684981, 7.594945 eV Fermi level: -6.63996 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.74938 0.49945 0 338 -6.73631 0.48254 0 339 -6.60827 0.28095 0 340 -6.59770 0.26392 1 337 -6.74786 0.49753 1 338 -6.71632 0.45475 1 339 -6.65032 0.35059 1 340 -6.61133 0.28593 No gap Forces in eV/Ang: 0 O -0.00036 0.00245 -0.29958 1 O 0.00034 -0.00187 0.47393 2 O -0.45725 -0.00630 -0.66109 3 O 0.45771 -0.00623 -0.66104 4 O 0.00181 0.00538 0.01061 5 O -0.00084 0.04691 0.14049 6 O 0.00353 0.03322 -0.07892 7 O -0.00374 0.03237 -0.07959 8 O 0.00836 0.08132 -0.08477 9 O 0.00716 -0.02173 -0.00856 10 O 0.03295 -0.00158 0.00275 11 O -0.03604 0.00000 -0.00498 12 O 0.01971 -0.01312 -0.06273 13 O 0.00546 -0.00827 0.03086 14 O 0.00074 -0.00644 -0.36096 15 O 0.00050 -0.00015 0.52940 16 O -0.44754 -0.00070 -0.64927 17 O 0.44748 -0.00052 -0.64851 18 O -0.00093 0.00489 -0.00516 19 O 0.00119 -0.03716 0.51952 20 O -0.04595 -0.00294 -0.03812 21 O 0.04550 -0.00285 -0.04074 22 O -0.01415 -0.02024 0.00800 23 O 0.00728 0.00683 -0.02590 24 O 0.02288 -0.00080 0.01443 25 O -0.02355 0.00156 0.01325 26 O 0.02509 0.03018 0.03666 27 O -0.00436 -0.06739 0.06271 28 O -0.03820 -0.09100 -0.00899 29 O 0.00129 0.01574 -0.34282 30 O 0.00004 0.00373 0.53227 31 O -0.45742 0.00677 -0.66138 32 O 0.45832 0.00631 -0.66154 33 O 0.00076 -0.00104 -0.01565 34 O -0.00080 0.07941 0.44785 35 O 0.00296 -0.03449 -0.07398 36 O -0.00342 -0.03450 -0.07416 37 O -0.00324 0.01445 0.06250 38 O 0.00292 0.02470 -0.00719 39 O -0.04384 -0.01659 0.01093 40 O 0.04600 -0.01695 0.01385 41 O -0.02233 -0.08172 0.00902 42 O -0.02046 -0.02686 0.01532 43 O 0.05810 0.00098 -0.01721 44 O 0.00034 0.00001 1.48101 45 O 0.00014 -0.01341 1.40765 46 O -0.00014 0.01404 1.41068 47 Ru -0.00014 -0.00297 1.63379 48 Ru -0.00111 0.08514 -2.42217 49 Ru 0.00022 0.00707 -0.02508 50 Ru -0.00168 0.13615 -0.32206 51 Ru 0.00337 0.02803 0.03043 52 Ru 0.00037 -0.01050 0.03534 53 Ru 0.01643 -0.00919 -0.00427 54 Ru 0.00479 0.07742 0.05106 55 Ru 0.00014 -0.00629 1.65214 56 Ru 0.00000 -0.00463 -2.38138 57 Ru -0.00192 -0.10289 0.31817 58 Ru -0.00235 -0.01549 -0.27552 59 Ru -0.00183 -0.01467 -0.04296 60 Ru 0.00278 0.00508 -0.00691 61 Ru -0.00012 0.00674 1.64511 62 Ru -0.00102 -0.08146 -2.42360 63 Ru 0.00060 0.09039 0.30788 64 Ru 0.00022 -0.15707 -0.37381 65 Ru 0.00082 0.00866 -0.09173 66 Ru 0.00059 0.01075 0.00163 67 Ru -0.01612 -0.03697 0.10423 68 O -0.03360 -0.00479 -0.00051 69 O 0.02219 -0.00705 0.00072 70 Ti -0.02936 0.01662 0.02298 71 Ti -0.00135 -0.04759 -0.01714 72 Ti 0.01091 0.07626 0.07414 73 O -0.02585 0.00874 -0.00299 74 O -0.07512 0.03856 0.02060 75 H 0.04699 0.01223 -0.07319 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 3.197236 0.005100 20.129136 ( 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 -0.006216 -0.011162 23.377793 ( 0.0000, 0.0000, 0.0000) 9 O 3.199973 -0.004108 22.788022 ( 0.0000, 0.0000, 0.0000) 10 O 1.231750 1.543493 21.420137 ( 0.0000, 0.0000, 0.0000) 11 O 5.163400 1.544761 21.418603 ( 0.0000, 0.0000, 0.0000) 12 O 0.010144 -0.028828 25.711105 ( 0.0000, 0.0000, 0.0000) 13 O 4.447564 1.528346 24.743044 ( 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 3.196743 3.109904 20.170506 ( 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 0.001314 3.041164 23.405248 ( 0.0000, 0.0000, 0.0000) 23 O 3.199522 3.086721 22.548373 ( 0.0000, 0.0000, 0.0000) 24 O 1.226386 4.668466 21.441818 ( 0.0000, 0.0000, 0.0000) 25 O 5.168833 4.668148 21.442369 ( 0.0000, 0.0000, 0.0000) 26 O 0.010235 2.972008 26.024204 ( 0.0000, 0.0000, 0.0000) 27 O 4.516610 4.692301 24.843887 ( 0.0000, 0.0000, 0.0000) 28 O 1.899581 4.665103 24.793959 ( 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 3.197268 6.208151 20.169540 ( 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 0.001362 6.391318 23.327806 ( 0.0000, 0.0000, 0.0000) 38 O 3.197783 6.233256 22.558478 ( 0.0000, 0.0000, 0.0000) 39 O 1.254810 7.796917 21.387640 ( 0.0000, 0.0000, 0.0000) 40 O 5.139835 7.796274 21.387364 ( 0.0000, 0.0000, 0.0000) 41 O 0.019046 6.261810 26.078391 ( 0.0000, 0.0000, 0.0000) 42 O 4.445543 7.770029 24.763922 ( 0.0000, 0.0000, 0.0000) 43 O 1.960420 7.783161 24.727558 ( 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 -0.001095 -0.005056 21.396968 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197315 1.498700 21.469946 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202674 -0.007291 24.990236 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006793 1.522454 24.673953 ( 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 0.000183 3.108597 21.450654 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197142 4.662836 21.450057 ( 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 -0.000691 6.238177 21.445728 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196851 7.817258 21.463585 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.007388 7.756738 24.656334 ( 0.0000, 0.0000, 0.0000) 68 O 3.191030 0.002038 26.666399 ( 0.0000, 0.0000, 0.0000) 69 O 1.959332 1.531227 24.736575 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.192504 6.164804 25.182275 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.205455 3.156475 25.195042 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007948 4.452743 25.046519 ( 0.0000, 0.0000, 0.0000) 73 O 3.190388 3.027772 26.829948 ( 0.0000, 0.0000, 0.0000) 74 O 3.004129 6.332755 26.818490 ( 0.0000, 0.0000, 0.0000) 75 H 0.759052 6.371091 26.719459 ( 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 15:23:08 -2.46 +inf -547.307631 3 1 iter: 2 15:24:07 -2.99 -2.97 -547.837560 4 1 iter: 3 15:25:05 -3.34 -2.25 -547.361450 3 1 iter: 4 15:26:04 -3.80 -2.63 -547.294006 3 1 iter: 5 15:27:03 -4.38 -3.18 -547.291204 3 1 iter: 6 15:28:01 -4.58 -3.54 -547.290524 3 1 iter: 7 15:29:00 -4.68 -3.57 -547.291160 3 1 iter: 8 15:29:54 -4.89 -3.48 -547.288606 3 1 iter: 9 15:30:50 -5.12 -3.69 -547.289795 2 1 iter: 10 15:31:48 -5.37 -3.68 -547.289251 3 1 iter: 11 15:32:47 -5.38 -3.81 -547.288439 3 1 iter: 12 15:33:45 -5.62 -3.89 -547.288664 2 1 iter: 13 15:34:44 -5.92 -3.96 -547.288975 2 1 iter: 14 15:35:43 -6.32 -4.33 -547.288738 2 1 iter: 15 15:36:42 -6.53 -4.15 -547.288881 2 1 iter: 16 15:37:41 -6.61 -4.35 -547.289151 2 1 iter: 17 15:38:39 -6.79 -4.37 -547.288939 2 1 iter: 18 15:39:38 -6.94 -4.54 -547.288982 2 1 iter: 19 15:40:37 -6.99 -4.58 -547.289246 2 1 iter: 20 15:41:35 -7.21 -4.37 -547.289065 2 1 iter: 21 15:42:34 -7.39 -4.73 -547.289079 2 1 iter: 22 15:43:33 -7.39 -4.79 -547.289215 2 1 iter: 23 15:44:31 -7.59 -4.54 -547.289061 2 1 Converged after 23 iterations. Dipole moment: (-63.468241, -44.755201, -0.628962) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.962441 Potential: -603.713137 External: +0.000000 XC: -405.272319 Entropy (-ST): -1.528883 Local: +25.498395 -------------------------- Free energy: -548.053503 Extrapolated: -547.289061 Dipole-layer corrected work functions: 5.684684, 7.592902 eV Fermi level: -6.63879 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.74801 0.49919 0 338 -6.73534 0.48281 0 339 -6.60794 0.28232 0 340 -6.59643 0.26377 1 337 -6.74699 0.49791 1 338 -6.71496 0.45448 1 339 -6.64922 0.35070 1 340 -6.61011 0.28586 No gap Forces in eV/Ang: 0 O -0.00042 0.00496 -0.29861 1 O 0.00040 -0.00404 0.47349 2 O -0.45682 -0.00651 -0.66103 3 O 0.45729 -0.00649 -0.66098 4 O 0.00143 -0.01806 0.02671 5 O -0.00129 0.05579 0.13524 6 O 0.00381 0.03504 -0.08103 7 O -0.00415 0.03406 -0.08172 8 O -0.00855 0.02909 -0.00400 9 O 0.01032 -0.00025 0.01286 10 O 0.04011 -0.00813 -0.02662 11 O -0.04348 -0.01032 -0.04113 12 O 0.01368 -0.08489 -0.04513 13 O -0.02221 0.01790 0.03953 14 O 0.00072 -0.00604 -0.35889 15 O 0.00064 -0.00061 0.52979 16 O -0.44708 -0.00033 -0.64931 17 O 0.44702 -0.00017 -0.64860 18 O -0.00028 0.00163 -0.00214 19 O 0.00182 -0.03134 0.54694 20 O -0.04532 -0.00330 -0.03907 21 O 0.04465 -0.00305 -0.04186 22 O -0.01327 0.03296 0.00966 23 O 0.00476 0.00647 -0.00454 24 O 0.00077 -0.02643 -0.01332 25 O -0.00121 -0.02366 -0.01706 26 O 0.02347 0.06023 -0.00685 27 O 0.01818 -0.03953 0.04395 28 O -0.04588 0.00744 -0.00701 29 O 0.00126 0.01475 -0.34282 30 O 0.00006 0.00462 0.53150 31 O -0.45679 0.00675 -0.66149 32 O 0.45763 0.00632 -0.66165 33 O 0.00192 0.01470 -0.00574 34 O -0.00095 0.07640 0.42964 35 O 0.00346 -0.03417 -0.07196 36 O -0.00396 -0.03417 -0.07207 37 O 0.00018 0.06563 0.20564 38 O 0.00027 0.02049 -0.01267 39 O -0.03888 -0.00289 0.01386 40 O 0.03845 0.00092 0.01035 41 O 0.00504 -0.10872 0.05515 42 O -0.09742 -0.00529 0.02364 43 O 0.08207 -0.02588 0.01977 44 O 0.00038 -0.00044 1.48302 45 O 0.00020 -0.01377 1.41025 46 O -0.00014 0.01392 1.41256 47 Ru -0.00011 -0.00314 1.63362 48 Ru -0.00124 0.08521 -2.42011 49 Ru 0.00017 0.01607 -0.02900 50 Ru -0.00173 0.14070 -0.32239 51 Ru 0.00553 0.02952 0.07489 52 Ru -0.00080 -0.00847 0.03075 53 Ru 0.01101 -0.00750 -0.00225 54 Ru 0.01677 0.05457 0.01137 55 Ru 0.00017 -0.00647 1.65226 56 Ru -0.00007 -0.00430 -2.37876 57 Ru -0.00239 -0.10184 0.32257 58 Ru -0.00237 -0.02561 -0.27962 59 Ru -0.00262 -0.02614 -0.03636 60 Ru 0.00288 0.00148 0.00832 61 Ru -0.00016 0.00708 1.64528 62 Ru -0.00097 -0.08098 -2.42092 63 Ru 0.00052 0.08732 0.30064 64 Ru 0.00033 -0.15469 -0.38643 65 Ru 0.00317 0.01383 -0.05508 66 Ru -0.00133 0.01686 0.01477 67 Ru 0.00092 0.02493 -0.04692 68 O -0.03526 -0.02872 -0.02247 69 O 0.03341 0.00658 0.00503 70 Ti -0.02150 0.04288 -0.02989 71 Ti 0.00642 -0.02015 -0.00732 72 Ti -0.01991 0.04269 0.06320 73 O -0.02866 -0.00150 0.00050 74 O -0.00219 -0.02911 0.03218 75 H 0.04991 0.02062 -0.06656 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 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 3.197294 0.004455 20.129602 ( 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 -0.006027 -0.008750 23.376331 ( 0.0000, 0.0000, 0.0000) 9 O 3.200034 -0.004387 22.788026 ( 0.0000, 0.0000, 0.0000) 10 O 1.233079 1.542959 21.418978 ( 0.0000, 0.0000, 0.0000) 11 O 5.162005 1.544169 21.417273 ( 0.0000, 0.0000, 0.0000) 12 O 0.009968 -0.028467 25.709016 ( 0.0000, 0.0000, 0.0000) 13 O 4.446909 1.529119 24.743144 ( 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 3.196780 3.109872 20.170278 ( 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 0.001110 3.040134 23.403799 ( 0.0000, 0.0000, 0.0000) 23 O 3.199541 3.086662 22.548059 ( 0.0000, 0.0000, 0.0000) 24 O 1.226678 4.667419 21.441698 ( 0.0000, 0.0000, 0.0000) 25 O 5.168520 4.667157 21.442161 ( 0.0000, 0.0000, 0.0000) 26 O 0.010237 2.974831 26.022625 ( 0.0000, 0.0000, 0.0000) 27 O 4.516224 4.690889 24.841909 ( 0.0000, 0.0000, 0.0000) 28 O 1.898374 4.665458 24.793925 ( 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 3.197327 6.208382 20.169257 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001253 6.390158 23.332081 ( 0.0000, 0.0000, 0.0000) 38 O 3.197793 6.233504 22.557782 ( 0.0000, 0.0000, 0.0000) 39 O 1.253135 7.795916 21.388962 ( 0.0000, 0.0000, 0.0000) 40 O 5.141549 7.795352 21.388651 ( 0.0000, 0.0000, 0.0000) 41 O 0.017769 6.259326 26.079383 ( 0.0000, 0.0000, 0.0000) 42 O 4.444314 7.770811 24.762689 ( 0.0000, 0.0000, 0.0000) 43 O 1.961706 7.783088 24.728087 ( 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 -0.000963 -0.004415 21.398178 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197306 1.498335 21.470535 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202888 -0.006908 24.989693 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006715 1.525405 24.674650 ( 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 0.000128 3.107304 21.448829 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197211 4.662639 21.449849 ( 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 -0.000652 6.237579 21.444738 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196868 7.817511 21.463886 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.007071 7.757138 24.657514 ( 0.0000, 0.0000, 0.0000) 68 O 3.190794 0.001724 26.665617 ( 0.0000, 0.0000, 0.0000) 69 O 1.959898 1.531665 24.736430 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.192821 6.165590 25.181187 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.204979 3.156242 25.193410 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007636 4.457320 25.046225 ( 0.0000, 0.0000, 0.0000) 73 O 3.190187 3.027014 26.828319 ( 0.0000, 0.0000, 0.0000) 74 O 3.010709 6.330719 26.818263 ( 0.0000, 0.0000, 0.0000) 75 H 0.758789 6.371289 26.718275 ( 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 15:46:53 -3.26 +inf -547.298820 3 1 iter: 2 15:47:52 -3.73 -3.10 -547.498761 3 1 iter: 3 15:48:50 -3.89 -2.47 -547.313395 3 1 iter: 4 15:49:49 -4.50 -2.87 -547.293567 3 1 iter: 5 15:50:48 -5.23 -3.63 -547.291294 3 1 iter: 6 15:51:46 -5.38 -3.83 -547.291467 2 1 iter: 7 15:52:44 -5.51 -3.99 -547.291318 2 1 iter: 8 15:53:42 -5.70 -3.98 -547.291628 2 1 iter: 9 15:54:41 -5.88 -4.09 -547.291330 2 1 iter: 10 15:55:39 -5.95 -4.05 -547.291777 2 1 iter: 11 15:56:38 -6.33 -4.17 -547.291141 2 1 iter: 12 15:57:31 -6.44 -4.24 -547.291792 2 1 iter: 13 15:58:26 -6.97 -4.20 -547.291558 2 1 iter: 14 15:59:25 -7.17 -4.48 -547.291561 2 1 iter: 15 16:00:23 -7.26 -4.49 -547.291481 2 1 iter: 16 16:01:22 -7.38 -4.70 -547.291453 2 1 iter: 17 16:02:21 -7.30 -4.77 -547.291331 2 1 iter: 18 16:03:19 -7.71 -4.70 -547.291548 2 1 Converged after 18 iterations. Dipole moment: (-63.367585, -44.941136, -0.628783) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.017741 Potential: -603.751120 External: +0.000000 XC: -405.288557 Entropy (-ST): -1.527822 Local: +25.494299 -------------------------- Free energy: -548.055459 Extrapolated: -547.291548 Dipole-layer corrected work functions: 5.684360, 7.592034 eV Fermi level: -6.63820 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.74796 0.49988 0 338 -6.73493 0.48306 0 339 -6.60745 0.28249 0 340 -6.59569 0.26354 1 337 -6.74708 0.49877 1 338 -6.71463 0.45486 1 339 -6.64886 0.35108 1 340 -6.60964 0.28605 No gap Forces in eV/Ang: 0 O -0.00040 0.00353 -0.29786 1 O 0.00035 -0.00357 0.47427 2 O -0.45675 -0.00620 -0.66057 3 O 0.45719 -0.00618 -0.66051 4 O 0.00093 -0.01361 0.01640 5 O -0.00085 0.05464 0.14778 6 O 0.00391 0.03496 -0.07975 7 O -0.00422 0.03394 -0.08023 8 O -0.01466 0.01456 0.03770 9 O 0.01039 0.00300 0.01376 10 O 0.02982 -0.00208 -0.02452 11 O -0.02987 -0.00462 -0.03603 12 O 0.01394 -0.05464 -0.02839 13 O -0.00610 0.01118 0.04036 14 O 0.00073 -0.00499 -0.35870 15 O 0.00061 -0.00095 0.53000 16 O -0.44709 -0.00061 -0.64887 17 O 0.44704 -0.00045 -0.64818 18 O -0.00046 -0.00053 -0.00146 19 O 0.00182 -0.03314 0.53585 20 O -0.04510 -0.00352 -0.03881 21 O 0.04444 -0.00323 -0.04148 22 O -0.01313 0.04272 0.01802 23 O 0.00515 0.00582 0.00245 24 O -0.01131 -0.01463 -0.01222 25 O 0.01183 -0.01205 -0.01500 26 O 0.02227 0.03885 0.00940 27 O 0.00167 -0.03388 0.04327 28 O -0.01693 0.00184 -0.01395 29 O 0.00124 0.01407 -0.34196 30 O 0.00003 0.00437 0.53123 31 O -0.45682 0.00669 -0.66106 32 O 0.45767 0.00627 -0.66121 33 O 0.00145 0.01287 0.00079 34 O -0.00082 0.07169 0.42823 35 O 0.00342 -0.03414 -0.07162 36 O -0.00387 -0.03415 -0.07159 37 O -0.00312 0.04107 0.12655 38 O 0.00101 0.01240 -0.00848 39 O -0.01332 0.00543 0.00257 40 O 0.01341 0.00795 0.00003 41 O 0.01374 -0.05399 0.04140 42 O -0.05905 -0.00945 0.03222 43 O 0.04590 -0.02070 0.01999 44 O 0.00038 -0.00006 1.48426 45 O 0.00019 -0.01377 1.41141 46 O -0.00015 0.01359 1.41363 47 Ru -0.00011 -0.00269 1.63286 48 Ru -0.00119 0.08578 -2.41854 49 Ru 0.00030 0.01623 -0.02247 50 Ru -0.00179 0.13627 -0.32478 51 Ru 0.00181 0.01792 0.04246 52 Ru -0.00043 -0.00027 0.01122 53 Ru 0.00421 -0.00464 -0.00121 54 Ru 0.01475 0.01969 0.00443 55 Ru 0.00018 -0.00633 1.65208 56 Ru -0.00007 -0.00435 -2.37760 57 Ru -0.00235 -0.10224 0.32254 58 Ru -0.00232 -0.02442 -0.28168 59 Ru -0.00275 -0.01429 -0.00884 60 Ru 0.00172 -0.00197 0.01253 61 Ru -0.00016 0.00653 1.64524 62 Ru -0.00096 -0.08143 -2.41855 63 Ru 0.00059 0.08758 0.29947 64 Ru 0.00023 -0.14894 -0.38325 65 Ru 0.00230 -0.00546 0.01975 66 Ru -0.00036 0.01446 0.00879 67 Ru 0.00296 0.04300 -0.07859 68 O -0.03442 -0.02480 -0.00687 69 O 0.02040 0.00790 0.00355 70 Ti -0.01385 0.01244 -0.02582 71 Ti 0.00581 -0.00536 -0.00399 72 Ti -0.02731 0.01316 0.05301 73 O -0.03262 -0.00174 0.01249 74 O -0.04807 -0.00362 0.03165 75 H 0.05789 0.01275 -0.05373 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 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 3.197343 0.004506 20.130195 ( 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 -0.006251 -0.006694 23.375469 ( 0.0000, 0.0000, 0.0000) 9 O 3.200497 -0.004836 22.788231 ( 0.0000, 0.0000, 0.0000) 10 O 1.234230 1.542998 21.419289 ( 0.0000, 0.0000, 0.0000) 11 O 5.160767 1.544200 21.417092 ( 0.0000, 0.0000, 0.0000) 12 O 0.010995 -0.030044 25.707322 ( 0.0000, 0.0000, 0.0000) 13 O 4.447185 1.528672 24.745116 ( 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 3.196718 3.110044 20.170199 ( 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 0.000418 3.040611 23.404652 ( 0.0000, 0.0000, 0.0000) 23 O 3.199887 3.087079 22.547499 ( 0.0000, 0.0000, 0.0000) 24 O 1.226921 4.667469 21.441950 ( 0.0000, 0.0000, 0.0000) 25 O 5.168299 4.667334 21.442329 ( 0.0000, 0.0000, 0.0000) 26 O 0.011679 2.975569 26.025317 ( 0.0000, 0.0000, 0.0000) 27 O 4.516234 4.688694 24.846071 ( 0.0000, 0.0000, 0.0000) 28 O 1.897477 4.663113 24.793496 ( 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 3.197364 6.208610 20.168931 ( 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 0.001095 6.391982 23.335195 ( 0.0000, 0.0000, 0.0000) 38 O 3.197883 6.234580 22.557541 ( 0.0000, 0.0000, 0.0000) 39 O 1.252096 7.795953 21.388940 ( 0.0000, 0.0000, 0.0000) 40 O 5.142648 7.795414 21.388649 ( 0.0000, 0.0000, 0.0000) 41 O 0.017879 6.256480 26.080511 ( 0.0000, 0.0000, 0.0000) 42 O 4.442714 7.769617 24.764360 ( 0.0000, 0.0000, 0.0000) 43 O 1.963650 7.782680 24.727643 ( 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 -0.000855 -0.003164 21.399655 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197309 1.498114 21.471725 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203340 -0.007590 24.990159 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007466 1.527143 24.676092 ( 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 0.000024 3.106973 21.448597 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197297 4.663052 21.450092 ( 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 -0.000550 6.238047 21.443266 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196860 7.818162 21.464057 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.006872 7.756907 24.658181 ( 0.0000, 0.0000, 0.0000) 68 O 3.188846 0.001170 26.665697 ( 0.0000, 0.0000, 0.0000) 69 O 1.960871 1.531319 24.736529 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.191103 6.165487 25.182264 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.205184 3.154816 25.193693 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007423 4.458659 25.050513 ( 0.0000, 0.0000, 0.0000) 73 O 3.188562 3.027579 26.828909 ( 0.0000, 0.0000, 0.0000) 74 O 3.004973 6.331875 26.819602 ( 0.0000, 0.0000, 0.0000) 75 H 0.762151 6.371692 26.714709 ( 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 16:05:41 -3.23 +inf -547.512759 2 1 iter: 2 16:06:39 -2.15 -2.41 -566.005368 3 1 iter: 3 16:07:37 -2.48 -1.47 -547.941929 4 1 iter: 4 16:08:36 -2.89 -2.23 -547.323932 4 1 iter: 5 16:09:34 -3.45 -3.02 -547.299288 3 1 iter: 6 16:10:33 -4.02 -3.48 -547.297197 3 1 iter: 7 16:11:31 -4.51 -3.60 -547.296613 2 1 iter: 8 16:12:29 -4.76 -3.67 -547.297751 3 1 iter: 9 16:13:28 -5.04 -3.51 -547.295419 2 1 iter: 10 16:14:26 -5.49 -3.84 -547.295970 3 1 iter: 11 16:15:25 -5.52 -3.72 -547.296421 3 1 iter: 12 16:16:23 -5.67 -3.66 -547.295103 2 1 iter: 13 16:17:22 -5.82 -3.93 -547.294798 2 1 iter: 14 16:18:20 -6.08 -4.06 -547.294712 2 1 iter: 15 16:19:19 -5.94 -4.11 -547.293858 2 1 iter: 16 16:20:12 -6.34 -4.00 -547.293898 2 1 iter: 17 16:21:08 -6.68 -4.15 -547.294439 2 1 iter: 18 16:22:06 -6.71 -4.40 -547.293908 2 1 iter: 19 16:23:04 -6.80 -4.21 -547.294051 2 1 iter: 20 16:24:03 -6.89 -4.52 -547.294183 2 1 iter: 21 16:25:01 -7.32 -4.86 -547.294209 1 1 iter: 22 16:26:00 -7.56 -4.92 -547.294276 2 1 Converged after 22 iterations. Dipole moment: (-63.460249, -44.922594, -0.628969) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.904495 Potential: -603.661728 External: +0.000000 XC: -405.270012 Entropy (-ST): -1.526693 Local: +25.496316 -------------------------- Free energy: -548.057622 Extrapolated: -547.294276 Dipole-layer corrected work functions: 5.684596, 7.592834 eV Fermi level: -6.63872 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.75019 0.50201 0 338 -6.73510 0.48260 0 339 -6.60835 0.28311 0 340 -6.59560 0.26257 1 337 -6.74770 0.49891 1 338 -6.71532 0.45512 1 339 -6.64923 0.35085 1 340 -6.60982 0.28551 No gap Forces in eV/Ang: 0 O -0.00044 0.00261 -0.29627 1 O 0.00031 -0.00408 0.47591 2 O -0.45709 -0.00624 -0.66067 3 O 0.45752 -0.00625 -0.66061 4 O 0.00019 -0.01346 0.00675 5 O -0.00012 0.05794 0.15603 6 O 0.00382 0.03496 -0.07967 7 O -0.00417 0.03387 -0.08006 8 O -0.01808 0.00509 0.05940 9 O 0.00921 0.01017 0.01902 10 O 0.01777 0.00257 -0.02207 11 O -0.01521 0.00013 -0.03235 12 O 0.00537 -0.01608 -0.00756 13 O 0.00051 0.00838 0.03507 14 O 0.00076 -0.00296 -0.35824 15 O 0.00066 -0.00166 0.53095 16 O -0.44747 -0.00057 -0.64910 17 O 0.44744 -0.00042 -0.64845 18 O -0.00029 -0.00124 0.00127 19 O 0.00213 -0.03337 0.54079 20 O -0.04534 -0.00349 -0.03888 21 O 0.04457 -0.00305 -0.04160 22 O -0.01312 0.02611 0.01191 23 O 0.00547 0.00604 0.01411 24 O -0.01943 -0.01053 -0.01479 25 O 0.02043 -0.00831 -0.01719 26 O 0.01725 0.01051 0.01821 27 O -0.00598 -0.00524 0.03714 28 O 0.00573 0.02669 -0.01740 29 O 0.00121 0.01339 -0.34127 30 O -0.00001 0.00480 0.53097 31 O -0.45719 0.00676 -0.66120 32 O 0.45802 0.00635 -0.66136 33 O 0.00116 0.01460 0.00791 34 O -0.00062 0.07074 0.42539 35 O 0.00310 -0.03377 -0.07147 36 O -0.00353 -0.03380 -0.07130 37 O -0.00628 0.01193 0.05074 38 O 0.00174 0.00654 -0.00525 39 O -0.00243 0.01130 0.00520 40 O 0.00278 0.01327 0.00104 41 O 0.01383 -0.00972 0.03372 42 O -0.03218 0.00119 0.02454 43 O 0.01077 -0.01591 0.01865 44 O 0.00039 -0.00017 1.48215 45 O 0.00021 -0.01429 1.40943 46 O -0.00015 0.01391 1.41151 47 Ru -0.00010 -0.00262 1.63336 48 Ru -0.00121 0.08596 -2.42063 49 Ru 0.00057 0.01827 -0.01861 50 Ru -0.00194 0.13070 -0.32453 51 Ru -0.00237 -0.00070 0.01513 52 Ru 0.00027 0.00943 -0.01494 53 Ru 0.00147 -0.00893 -0.00843 54 Ru 0.01089 0.00180 -0.01171 55 Ru 0.00020 -0.00648 1.65315 56 Ru -0.00011 -0.00400 -2.37949 57 Ru -0.00243 -0.10144 0.32559 58 Ru -0.00231 -0.02698 -0.28258 59 Ru -0.00263 -0.00497 0.00536 60 Ru 0.00117 -0.00606 0.00321 61 Ru -0.00018 0.00664 1.64636 62 Ru -0.00092 -0.08164 -2.42008 63 Ru 0.00081 0.08755 0.29798 64 Ru 0.00012 -0.14163 -0.38193 65 Ru 0.00137 -0.01282 0.06461 66 Ru 0.00140 0.01186 0.00211 67 Ru -0.00011 0.03932 -0.08773 68 O -0.03156 -0.02037 0.01070 69 O 0.01161 0.01073 0.00133 70 Ti 0.00185 -0.01293 -0.00463 71 Ti 0.00301 0.00584 0.00753 72 Ti -0.02597 0.00935 0.02527 73 O -0.03478 -0.00620 0.01023 74 O -0.03741 -0.01899 0.00962 75 H 0.07329 0.00137 -0.03817 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 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 3.197382 0.004565 20.130819 ( 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 -0.006892 -0.004920 23.375908 ( 0.0000, 0.0000, 0.0000) 9 O 3.201184 -0.005086 22.788839 ( 0.0000, 0.0000, 0.0000) 10 O 1.235396 1.543284 21.419798 ( 0.0000, 0.0000, 0.0000) 11 O 5.159567 1.544461 21.416881 ( 0.0000, 0.0000, 0.0000) 12 O 0.012325 -0.032066 25.706026 ( 0.0000, 0.0000, 0.0000) 13 O 4.447745 1.527947 24.748018 ( 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 3.196625 3.110256 20.170227 ( 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 -0.000592 3.041642 23.406263 ( 0.0000, 0.0000, 0.0000) 23 O 3.200403 3.087726 22.547218 ( 0.0000, 0.0000, 0.0000) 24 O 1.226791 4.667724 21.442050 ( 0.0000, 0.0000, 0.0000) 25 O 5.168480 4.667761 21.442316 ( 0.0000, 0.0000, 0.0000) 26 O 0.013716 2.975581 26.029515 ( 0.0000, 0.0000, 0.0000) 27 O 4.516300 4.686659 24.852543 ( 0.0000, 0.0000, 0.0000) 28 O 1.896966 4.660796 24.792711 ( 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 3.197407 6.209070 20.168786 ( 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 0.000817 6.394595 23.338003 ( 0.0000, 0.0000, 0.0000) 38 O 3.198024 6.235930 22.557411 ( 0.0000, 0.0000, 0.0000) 39 O 1.251322 7.796549 21.388625 ( 0.0000, 0.0000, 0.0000) 40 O 5.143491 7.796044 21.388281 ( 0.0000, 0.0000, 0.0000) 41 O 0.018557 6.253933 26.082082 ( 0.0000, 0.0000, 0.0000) 42 O 4.440716 7.768004 24.767138 ( 0.0000, 0.0000, 0.0000) 43 O 1.965565 7.781958 24.727161 ( 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 -0.000829 -0.001980 21.401180 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197327 1.498184 21.472566 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203857 -0.008815 24.990775 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008589 1.528376 24.677331 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000126 3.106983 21.449111 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197398 4.663527 21.450372 ( 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 -0.000417 6.238662 21.442899 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196881 7.819055 21.464138 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.006696 7.757066 24.657083 ( 0.0000, 0.0000, 0.0000) 68 O 3.186014 0.000325 26.666336 ( 0.0000, 0.0000, 0.0000) 69 O 1.962056 1.530901 24.736682 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.188990 6.164725 25.184166 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.205626 3.153177 25.194840 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.006875 4.458954 25.056156 ( 0.0000, 0.0000, 0.0000) 73 O 3.186044 3.028403 26.830261 ( 0.0000, 0.0000, 0.0000) 74 O 2.995346 6.333367 26.821289 ( 0.0000, 0.0000, 0.0000) 75 H 0.767799 6.371994 26.710147 ( 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 16:28:12 -3.10 +inf -547.334517 3 1 iter: 2 16:29:11 -2.84 -2.76 -550.662017 2 1 iter: 3 16:30:10 -3.02 -1.85 -547.309488 3 1 iter: 4 16:31:08 -3.92 -3.11 -547.299795 3 1 iter: 5 16:32:06 -4.51 -3.62 -547.298225 2 1 iter: 6 16:33:04 -4.87 -3.69 -547.297538 3 1 iter: 7 16:34:03 -5.18 -3.77 -547.297189 3 1 iter: 8 16:35:01 -5.28 -3.92 -547.296312 2 1 iter: 9 16:36:00 -5.70 -3.81 -547.297180 2 1 iter: 10 16:36:58 -5.93 -3.93 -547.296880 2 1 iter: 11 16:37:57 -5.88 -4.12 -547.296334 3 1 iter: 12 16:38:56 -6.05 -4.05 -547.296679 3 1 iter: 13 16:39:55 -6.44 -4.39 -547.296686 2 1 iter: 14 16:40:53 -6.91 -4.55 -547.296581 2 1 iter: 15 16:41:52 -7.28 -4.52 -547.296705 2 1 iter: 16 16:42:51 -7.36 -4.59 -547.296698 2 1 iter: 17 16:43:50 -7.31 -4.69 -547.296542 2 1 iter: 18 16:44:45 -7.42 -4.54 -547.296698 2 1 Converged after 18 iterations. Dipole moment: (-63.576473, -44.793658, -0.631160) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.701343 Potential: -603.503498 External: +0.000000 XC: -405.230322 Entropy (-ST): -1.525586 Local: +25.498572 -------------------------- Free energy: -548.059491 Extrapolated: -547.296698 Dipole-layer corrected work functions: 5.684875, 7.599759 eV Fermi level: -6.64232 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.75527 0.50383 0 338 -6.73849 0.48231 0 339 -6.61212 0.28339 0 340 -6.59872 0.26181 1 337 -6.75138 0.49900 1 338 -6.71915 0.45544 1 339 -6.65282 0.35081 1 340 -6.61314 0.28505 No gap Forces in eV/Ang: 0 O -0.00052 0.00211 -0.29761 1 O 0.00029 -0.00444 0.47645 2 O -0.45738 -0.00613 -0.66062 3 O 0.45780 -0.00616 -0.66056 4 O -0.00077 -0.00932 -0.00855 5 O 0.00080 0.06237 0.16817 6 O 0.00373 0.03482 -0.08018 7 O -0.00416 0.03363 -0.08041 8 O -0.01364 0.00214 0.05404 9 O 0.00534 0.01845 0.01721 10 O -0.00251 0.00437 -0.01649 11 O 0.00636 0.00268 -0.02375 12 O -0.00360 0.03098 0.01242 13 O 0.00849 0.00495 0.01917 14 O 0.00079 -0.00178 -0.35995 15 O 0.00073 -0.00199 0.53141 16 O -0.44778 -0.00053 -0.64907 17 O 0.44775 -0.00040 -0.64847 18 O -0.00002 -0.00172 0.00336 19 O 0.00259 -0.03385 0.54629 20 O -0.04541 -0.00328 -0.03958 21 O 0.04450 -0.00260 -0.04234 22 O -0.01119 0.00844 -0.00309 23 O 0.00476 0.00494 0.02560 24 O -0.01916 -0.00597 -0.01040 25 O 0.02049 -0.00420 -0.01225 26 O 0.00325 -0.01686 0.00627 27 O -0.01311 0.02829 0.02980 28 O 0.02311 0.04904 -0.01288 29 O 0.00117 0.01361 -0.34272 30 O -0.00006 0.00469 0.53020 31 O -0.45752 0.00666 -0.66118 32 O 0.45833 0.00627 -0.66133 33 O 0.00053 0.01422 0.01316 34 O -0.00010 0.07169 0.42209 35 O 0.00288 -0.03328 -0.07223 36 O -0.00334 -0.03336 -0.07183 37 O -0.01084 -0.02533 -0.04525 38 O 0.00284 -0.00454 -0.00337 39 O 0.00816 0.01104 0.01524 40 O -0.00651 0.01178 0.00972 41 O 0.01416 0.05544 0.03300 42 O 0.01340 0.01435 0.00691 43 O -0.03637 -0.00563 0.01204 44 O 0.00042 -0.00032 1.48158 45 O 0.00026 -0.01431 1.40892 46 O -0.00016 0.01379 1.41074 47 Ru -0.00008 -0.00267 1.63244 48 Ru -0.00124 0.08620 -2.42270 49 Ru 0.00074 0.02033 -0.01429 50 Ru -0.00200 0.12779 -0.32166 51 Ru -0.00448 -0.00480 -0.01519 52 Ru 0.00082 0.01723 -0.02556 53 Ru -0.00405 -0.00217 0.01263 54 Ru 0.00452 -0.00467 -0.00055 55 Ru 0.00022 -0.00620 1.65241 56 Ru -0.00016 -0.00358 -2.38208 57 Ru -0.00260 -0.10074 0.32714 58 Ru -0.00229 -0.02922 -0.28062 59 Ru -0.00146 -0.00148 0.01311 60 Ru 0.00014 -0.00242 -0.00146 61 Ru -0.00020 0.00640 1.64555 62 Ru -0.00089 -0.08201 -2.42178 63 Ru 0.00101 0.08794 0.29690 64 Ru 0.00011 -0.13846 -0.37789 65 Ru 0.00021 -0.02161 0.08832 66 Ru 0.00211 0.00808 0.00045 67 Ru -0.00561 0.01963 -0.02036 68 O -0.01663 -0.01255 0.00644 69 O -0.00340 0.01210 -0.00101 70 Ti 0.01099 -0.03610 0.01870 71 Ti -0.00776 0.02214 0.01810 72 Ti -0.00725 0.00590 -0.00801 73 O -0.02805 -0.01460 0.00477 74 O -0.05703 -0.02940 -0.00683 75 H 0.07448 -0.01227 -0.02491 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 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 3.197379 0.004881 20.131050 ( 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 -0.007691 -0.004083 23.377204 ( 0.0000, 0.0000, 0.0000) 9 O 3.201858 -0.004961 22.789615 ( 0.0000, 0.0000, 0.0000) 10 O 1.235733 1.543865 21.420799 ( 0.0000, 0.0000, 0.0000) 11 O 5.159251 1.545042 21.417180 ( 0.0000, 0.0000, 0.0000) 12 O 0.013643 -0.033739 25.705848 ( 0.0000, 0.0000, 0.0000) 13 O 4.448702 1.526959 24.750962 ( 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 3.196516 3.110483 20.170416 ( 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 -0.001586 3.043206 23.408421 ( 0.0000, 0.0000, 0.0000) 23 O 3.200949 3.088450 22.547408 ( 0.0000, 0.0000, 0.0000) 24 O 1.226453 4.668422 21.442155 ( 0.0000, 0.0000, 0.0000) 25 O 5.168887 4.668616 21.442334 ( 0.0000, 0.0000, 0.0000) 26 O 0.015673 2.973855 26.034580 ( 0.0000, 0.0000, 0.0000) 27 O 4.516486 4.685982 24.860310 ( 0.0000, 0.0000, 0.0000) 28 O 1.897235 4.659074 24.791977 ( 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 3.197423 6.209565 20.168908 ( 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 0.000462 6.397568 23.337761 ( 0.0000, 0.0000, 0.0000) 38 O 3.198194 6.237065 22.557623 ( 0.0000, 0.0000, 0.0000) 39 O 1.251374 7.797680 21.387967 ( 0.0000, 0.0000, 0.0000) 40 O 5.143509 7.797173 21.387513 ( 0.0000, 0.0000, 0.0000) 41 O 0.019954 6.253038 26.084165 ( 0.0000, 0.0000, 0.0000) 42 O 4.439723 7.766277 24.770404 ( 0.0000, 0.0000, 0.0000) 43 O 1.966238 7.781275 24.726454 ( 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 -0.000902 -0.001079 21.401814 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197359 1.498625 21.472960 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204242 -0.010199 24.992005 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009761 1.528174 24.678269 ( 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 -0.000249 3.107604 21.450426 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197463 4.664164 21.450700 ( 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 -0.000309 6.239405 21.443542 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196910 7.819879 21.464121 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.006589 7.756847 24.655995 ( 0.0000, 0.0000, 0.0000) 68 O 3.183277 -0.000483 26.667241 ( 0.0000, 0.0000, 0.0000) 69 O 1.962867 1.530444 24.736954 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.186891 6.163226 25.186901 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.206121 3.151921 25.197115 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.006692 4.456416 25.061289 ( 0.0000, 0.0000, 0.0000) 73 O 3.183452 3.029421 26.832424 ( 0.0000, 0.0000, 0.0000) 74 O 2.981475 6.335386 26.822927 ( 0.0000, 0.0000, 0.0000) 75 H 0.774436 6.372283 26.706220 ( 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 16:46:53 -2.99 +inf -547.318657 3 1 iter: 2 16:47:51 -3.05 -2.90 -549.017676 3 1 iter: 3 16:48:50 -3.24 -1.99 -547.303433 3 1 iter: 4 16:49:49 -4.00 -3.23 -547.300935 3 1 iter: 5 16:50:47 -4.69 -3.55 -547.300131 3 1 iter: 6 16:51:46 -5.02 -3.79 -547.299551 2 1 iter: 7 16:52:45 -5.11 -3.84 -547.299349 3 1 iter: 8 16:53:44 -5.34 -3.88 -547.298666 2 1 iter: 9 16:54:42 -5.61 -3.98 -547.299457 2 1 iter: 10 16:55:41 -5.82 -3.90 -547.298678 2 1 iter: 11 16:56:40 -5.92 -3.98 -547.298934 2 1 iter: 12 16:57:38 -6.02 -4.28 -547.298708 2 1 iter: 13 16:58:37 -6.42 -4.20 -547.299035 2 1 iter: 14 16:59:36 -6.79 -4.48 -547.298783 2 1 iter: 15 17:00:34 -7.17 -4.41 -547.298870 2 1 iter: 16 17:01:33 -7.15 -4.58 -547.298897 2 1 iter: 17 17:02:32 -7.08 -4.60 -547.298967 2 1 iter: 18 17:03:30 -7.36 -4.75 -547.298937 2 1 iter: 19 17:04:29 -7.54 -4.89 -547.299070 2 1 Converged after 19 iterations. Dipole moment: (-63.720432, -44.651485, -0.633721) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.462671 Potential: -603.320714 External: +0.000000 XC: -405.182330 Entropy (-ST): -1.524857 Local: +25.503731 -------------------------- Free energy: -548.061499 Extrapolated: -547.299070 Dipole-layer corrected work functions: 5.684413, 7.607066 eV Fermi level: -6.64574 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.75928 0.50455 0 338 -6.74227 0.48279 0 339 -6.61546 0.28325 0 340 -6.60210 0.26173 1 337 -6.75495 0.49918 1 338 -6.72280 0.45577 1 339 -6.65644 0.35116 1 340 -6.61673 0.28532 No gap Forces in eV/Ang: 0 O -0.00058 0.00203 -0.29722 1 O 0.00031 -0.00516 0.47749 2 O -0.45679 -0.00626 -0.66047 3 O 0.45720 -0.00630 -0.66041 4 O -0.00103 -0.00678 -0.01149 5 O 0.00143 0.06763 0.17016 6 O 0.00392 0.03494 -0.07972 7 O -0.00442 0.03371 -0.07996 8 O -0.00500 0.00176 0.01986 9 O 0.00234 0.01941 0.00934 10 O -0.00831 0.00282 -0.01386 11 O 0.01029 0.00245 -0.02137 12 O -0.00627 0.04502 0.02238 13 O 0.00569 0.00607 0.00752 14 O 0.00081 -0.00092 -0.35963 15 O 0.00081 -0.00202 0.53262 16 O -0.44712 -0.00029 -0.64881 17 O 0.44710 -0.00019 -0.64826 18 O 0.00008 0.00186 0.00381 19 O 0.00315 -0.03348 0.55500 20 O -0.04545 -0.00296 -0.03902 21 O 0.04442 -0.00212 -0.04190 22 O -0.01154 -0.01587 -0.01401 23 O 0.00323 0.00561 0.02452 24 O -0.01037 -0.00792 -0.00511 25 O 0.01130 -0.00689 -0.00796 26 O -0.00502 -0.03041 -0.01232 27 O -0.00588 0.03918 0.02286 28 O 0.01417 0.05771 -0.00976 29 O 0.00112 0.01397 -0.34248 30 O -0.00011 0.00480 0.53068 31 O -0.45691 0.00661 -0.66097 32 O 0.45770 0.00625 -0.66112 33 O 0.00025 0.01267 0.01039 34 O 0.00034 0.07401 0.42711 35 O 0.00284 -0.03290 -0.07189 36 O -0.00335 -0.03304 -0.07140 37 O -0.01239 -0.03068 -0.05694 38 O 0.00256 -0.00675 -0.00644 39 O 0.00441 0.00481 0.02513 40 O -0.00250 0.00523 0.01861 41 O 0.01979 0.06554 0.00940 42 O 0.02329 0.02147 -0.00286 43 O -0.04216 0.00173 0.00577 44 O 0.00045 -0.00090 1.48334 45 O 0.00030 -0.01435 1.41096 46 O -0.00016 0.01415 1.41243 47 Ru -0.00006 -0.00317 1.63236 48 Ru -0.00130 0.08588 -2.41920 49 Ru 0.00088 0.02138 -0.01318 50 Ru -0.00206 0.12734 -0.31653 51 Ru -0.00438 -0.01271 -0.02175 52 Ru 0.00136 0.01602 -0.02236 53 Ru -0.00926 0.00023 0.00716 54 Ru -0.00320 -0.00571 0.00384 55 Ru 0.00024 -0.00610 1.65237 56 Ru -0.00020 -0.00297 -2.37872 57 Ru -0.00285 -0.10019 0.33083 58 Ru -0.00234 -0.03084 -0.27545 59 Ru -0.00054 -0.00011 0.00403 60 Ru -0.00048 -0.00240 -0.00382 61 Ru -0.00023 0.00676 1.64535 62 Ru -0.00086 -0.08212 -2.41883 63 Ru 0.00122 0.08907 0.29981 64 Ru 0.00016 -0.13868 -0.37367 65 Ru -0.00021 -0.01328 0.05837 66 Ru 0.00229 0.00932 0.00635 67 Ru -0.00849 -0.00151 0.03799 68 O 0.00114 -0.00827 0.01139 69 O -0.00877 0.01368 -0.00196 70 Ti 0.00904 -0.02057 0.02284 71 Ti -0.01409 0.02526 0.01481 72 Ti 0.01066 0.02817 -0.01766 73 O -0.02099 -0.02368 0.00066 74 O -0.03990 -0.03536 -0.03399 75 H 0.07818 -0.02106 -0.01559 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 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 3.197354 0.004990 20.130998 ( 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 -0.008298 -0.003894 23.378487 ( 0.0000, 0.0000, 0.0000) 9 O 3.202320 -0.004487 22.790261 ( 0.0000, 0.0000, 0.0000) 10 O 1.235700 1.544316 21.421229 ( 0.0000, 0.0000, 0.0000) 11 O 5.159325 1.545491 21.417029 ( 0.0000, 0.0000, 0.0000) 12 O 0.014386 -0.034294 25.706391 ( 0.0000, 0.0000, 0.0000) 13 O 4.449377 1.526430 24.752937 ( 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 3.196446 3.110675 20.170627 ( 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 -0.002404 3.044081 23.409718 ( 0.0000, 0.0000, 0.0000) 23 O 3.201340 3.089017 22.547993 ( 0.0000, 0.0000, 0.0000) 24 O 1.226039 4.668759 21.442102 ( 0.0000, 0.0000, 0.0000) 25 O 5.169359 4.669062 21.442174 ( 0.0000, 0.0000, 0.0000) 26 O 0.016807 2.972011 26.037517 ( 0.0000, 0.0000, 0.0000) 27 O 4.516662 4.686402 24.865791 ( 0.0000, 0.0000, 0.0000) 28 O 1.897635 4.659091 24.791343 ( 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 3.197434 6.210099 20.169184 ( 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 0.000045 6.399206 23.336694 ( 0.0000, 0.0000, 0.0000) 38 O 3.198338 6.237642 22.557691 ( 0.0000, 0.0000, 0.0000) 39 O 1.251619 7.798583 21.387876 ( 0.0000, 0.0000, 0.0000) 40 O 5.143331 7.798083 21.387229 ( 0.0000, 0.0000, 0.0000) 41 O 0.021454 6.253727 26.085560 ( 0.0000, 0.0000, 0.0000) 42 O 4.439385 7.765501 24.772577 ( 0.0000, 0.0000, 0.0000) 43 O 1.965983 7.780825 24.726123 ( 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 -0.001026 -0.000826 21.401870 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197403 1.499201 21.472798 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204288 -0.011107 24.992866 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010442 1.527609 24.678792 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000331 3.108103 21.451422 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197490 4.664519 21.450885 ( 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 -0.000244 6.239789 21.444844 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196962 7.820564 21.464251 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.006424 7.756761 24.655684 ( 0.0000, 0.0000, 0.0000) 68 O 3.181648 -0.001155 26.668089 ( 0.0000, 0.0000, 0.0000) 69 O 1.963211 1.530382 24.737118 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.185685 6.162084 25.188938 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.206258 3.151593 25.198947 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.006783 4.454868 25.064263 ( 0.0000, 0.0000, 0.0000) 73 O 3.181485 3.029679 26.833996 ( 0.0000, 0.0000, 0.0000) 74 O 2.971515 6.336181 26.823382 ( 0.0000, 0.0000, 0.0000) 75 H 0.779983 6.372073 26.703561 ( 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 17:06:41 -3.25 +inf -547.508756 3 1 iter: 2 17:07:39 -2.18 -2.42 -565.190954 3 1 iter: 3 17:08:38 -2.51 -1.48 -547.842536 4 1 iter: 4 17:09:36 -2.95 -2.27 -547.326472 4 1 iter: 5 17:10:30 -3.50 -3.07 -547.304647 3 1 iter: 6 17:11:25 -4.07 -3.53 -547.302920 3 1 iter: 7 17:12:24 -4.58 -3.60 -547.302471 3 1 iter: 8 17:13:22 -4.77 -3.70 -547.303408 3 1 iter: 9 17:14:20 -5.05 -3.53 -547.301210 2 1 iter: 10 17:15:19 -5.48 -3.87 -547.301606 3 1 iter: 11 17:16:17 -5.51 -3.78 -547.301802 3 1 iter: 12 17:17:16 -5.70 -3.76 -547.300775 2 1 iter: 13 17:18:14 -5.87 -4.06 -547.300589 2 1 iter: 14 17:19:13 -6.15 -4.14 -547.300589 2 1 iter: 15 17:20:11 -5.92 -4.17 -547.299741 2 1 iter: 16 17:21:10 -6.28 -3.94 -547.299796 2 1 iter: 17 17:22:08 -6.69 -4.12 -547.300132 2 1 iter: 18 17:23:07 -6.81 -4.48 -547.299815 2 1 iter: 19 17:24:05 -6.77 -4.18 -547.299980 2 1 iter: 20 17:25:04 -6.81 -4.51 -547.300127 2 1 iter: 21 17:26:02 -7.29 -4.85 -547.300122 2 1 iter: 22 17:27:01 -7.32 -4.87 -547.300252 2 1 iter: 23 17:28:00 -7.74 -4.82 -547.300179 2 1 Converged after 23 iterations. Dipole moment: (-63.799760, -44.568385, -0.634206) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.309754 Potential: -603.205449 External: +0.000000 XC: -405.149736 Entropy (-ST): -1.525039 Local: +25.507773 -------------------------- Free energy: -548.062698 Extrapolated: -547.300179 Dipole-layer corrected work functions: 5.684998, 7.609123 eV Fermi level: -6.64706 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.76110 0.50517 0 338 -6.74314 0.48219 0 339 -6.61680 0.28328 0 340 -6.60321 0.26140 1 337 -6.75599 0.49883 1 338 -6.72419 0.45587 1 339 -6.65754 0.35079 1 340 -6.61772 0.28478 No gap Forces in eV/Ang: 0 O -0.00058 0.00233 -0.29795 1 O 0.00032 -0.00505 0.47762 2 O -0.45718 -0.00618 -0.66113 3 O 0.45759 -0.00623 -0.66107 4 O -0.00110 -0.00412 -0.00944 5 O 0.00189 0.07008 0.16955 6 O 0.00387 0.03510 -0.08023 7 O -0.00445 0.03385 -0.08045 8 O 0.00140 0.00476 -0.00539 9 O 0.00115 0.01640 0.00253 10 O -0.00892 0.00121 -0.00898 11 O 0.00939 0.00209 -0.01825 12 O -0.00465 0.03962 0.02467 13 O 0.00022 0.00566 0.00568 14 O 0.00084 -0.00107 -0.36032 15 O 0.00086 -0.00191 0.53263 16 O -0.44750 -0.00036 -0.64939 17 O 0.44746 -0.00027 -0.64886 18 O -0.00026 0.00315 0.00448 19 O 0.00376 -0.03276 0.55625 20 O -0.04569 -0.00268 -0.03918 21 O 0.04461 -0.00173 -0.04211 22 O -0.01314 -0.01716 -0.01133 23 O 0.00201 0.00695 0.01872 24 O -0.00033 -0.00702 0.00157 25 O 0.00067 -0.00642 -0.00246 26 O 0.00329 -0.01780 -0.01396 27 O -0.00107 0.03638 0.03044 28 O 0.00109 0.04761 -0.01086 29 O 0.00109 0.01440 -0.34287 30 O -0.00014 0.00439 0.53074 31 O -0.45724 0.00662 -0.66159 32 O 0.45802 0.00627 -0.66175 33 O 0.00005 0.01129 0.00606 34 O 0.00076 0.07585 0.43138 35 O 0.00290 -0.03274 -0.07292 36 O -0.00348 -0.03292 -0.07238 37 O -0.01420 -0.01475 -0.04681 38 O 0.00277 -0.00528 -0.00940 39 O 0.00156 -0.00014 0.02660 40 O -0.00007 0.00025 0.01989 41 O 0.02810 0.05090 -0.00979 42 O 0.02043 0.01635 0.00099 43 O -0.03357 0.00576 0.00004 44 O 0.00045 -0.00075 1.48119 45 O 0.00033 -0.01441 1.40862 46 O -0.00016 0.01393 1.41022 47 Ru -0.00005 -0.00307 1.63273 48 Ru -0.00134 0.08602 -2.42315 49 Ru 0.00084 0.02116 -0.01594 50 Ru -0.00206 0.12923 -0.31513 51 Ru -0.00189 -0.00818 -0.01960 52 Ru 0.00104 0.01304 -0.01446 53 Ru -0.01080 0.00873 0.00468 54 Ru -0.01061 -0.00444 0.00114 55 Ru 0.00026 -0.00614 1.65261 56 Ru -0.00022 -0.00300 -2.38252 57 Ru -0.00305 -0.10019 0.33001 58 Ru -0.00245 -0.03055 -0.27289 59 Ru -0.00001 -0.00289 -0.00945 60 Ru -0.00066 -0.00030 -0.01000 61 Ru -0.00024 0.00667 1.64527 62 Ru -0.00084 -0.08223 -2.42251 63 Ru 0.00136 0.09038 0.30096 64 Ru 0.00024 -0.14158 -0.37256 65 Ru -0.00079 -0.00837 0.01826 66 Ru 0.00166 0.00590 0.00593 67 Ru -0.00800 -0.00583 0.06259 68 O 0.00757 -0.00648 0.00531 69 O -0.00886 0.01361 -0.00191 70 Ti 0.01144 -0.00094 -0.00625 71 Ti -0.01442 0.01820 0.00481 72 Ti 0.01559 0.03133 -0.01542 73 O -0.02306 -0.02586 -0.00100 74 O -0.02776 -0.04829 -0.02545 75 H 0.07991 -0.02254 -0.01832 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 3.197265 0.005296 20.130814 ( 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 -0.010053 -0.002423 23.381537 ( 0.0000, 0.0000, 0.0000) 9 O 3.203864 -0.002887 22.792197 ( 0.0000, 0.0000, 0.0000) 10 O 1.235731 1.545689 21.422530 ( 0.0000, 0.0000, 0.0000) 11 O 5.159383 1.546904 21.416166 ( 0.0000, 0.0000, 0.0000) 12 O 0.016853 -0.035469 25.708170 ( 0.0000, 0.0000, 0.0000) 13 O 4.451399 1.524798 24.759620 ( 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 3.196202 3.111392 20.171358 ( 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 -0.005454 3.046411 23.413697 ( 0.0000, 0.0000, 0.0000) 23 O 3.202656 3.091054 22.549915 ( 0.0000, 0.0000, 0.0000) 24 O 1.225053 4.669672 21.442204 ( 0.0000, 0.0000, 0.0000) 25 O 5.170524 4.670351 21.441812 ( 0.0000, 0.0000, 0.0000) 26 O 0.020993 2.966614 26.047004 ( 0.0000, 0.0000, 0.0000) 27 O 4.517187 4.687788 24.884524 ( 0.0000, 0.0000, 0.0000) 28 O 1.898373 4.659270 24.788979 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197474 6.212020 20.169976 ( 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 -0.001661 6.404542 23.333371 ( 0.0000, 0.0000, 0.0000) 38 O 3.198883 6.239618 22.557533 ( 0.0000, 0.0000, 0.0000) 39 O 1.252029 7.801213 21.388241 ( 0.0000, 0.0000, 0.0000) 40 O 5.143170 7.800750 21.386854 ( 0.0000, 0.0000, 0.0000) 41 O 0.026895 6.255877 26.089645 ( 0.0000, 0.0000, 0.0000) 42 O 4.438374 7.763049 24.779763 ( 0.0000, 0.0000, 0.0000) 43 O 1.965103 7.779569 24.724855 ( 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 -0.001368 0.000216 21.401992 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197555 1.501143 21.472405 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204292 -0.013665 24.995594 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012303 1.526338 24.680684 ( 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 -0.000601 3.109380 21.453868 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197583 4.665742 21.451077 ( 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 -0.000054 6.240906 21.448046 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197150 7.822869 21.464758 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.005671 7.756415 24.656644 ( 0.0000, 0.0000, 0.0000) 68 O 3.176398 -0.003442 26.670741 ( 0.0000, 0.0000, 0.0000) 69 O 1.964337 1.530416 24.737578 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.181953 6.158889 25.194512 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.206391 3.150381 25.204408 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007389 4.451425 25.074162 ( 0.0000, 0.0000, 0.0000) 73 O 3.174402 3.029959 26.838820 ( 0.0000, 0.0000, 0.0000) 74 O 2.939423 6.337449 26.824858 ( 0.0000, 0.0000, 0.0000) 75 H 0.799660 6.370952 26.693814 ( 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 17:30:12 -2.33 +inf -547.321014 3 1 iter: 2 17:31:11 -2.86 -2.89 -548.486933 4 1 iter: 3 17:32:09 -3.18 -2.07 -547.327700 3 1 iter: 4 17:33:08 -3.70 -2.83 -547.308514 3 1 iter: 5 17:34:07 -4.24 -3.15 -547.304458 3 1 iter: 6 17:35:06 -4.41 -3.50 -547.303322 3 1 iter: 7 17:36:04 -4.47 -3.57 -547.303744 3 1 iter: 8 17:37:03 -4.63 -3.47 -547.301424 3 1 iter: 9 17:37:58 -4.87 -3.70 -547.303244 2 1 iter: 10 17:38:52 -5.16 -3.57 -547.301859 3 1 iter: 11 17:39:50 -5.27 -3.73 -547.301518 3 1 iter: 12 17:40:49 -5.53 -3.97 -547.301629 2 1 iter: 13 17:41:47 -5.81 -4.03 -547.302024 2 1 iter: 14 17:42:45 -6.14 -4.21 -547.301592 2 1 iter: 15 17:43:44 -6.43 -4.09 -547.301808 2 1 iter: 16 17:44:42 -6.50 -4.35 -547.301958 2 1 iter: 17 17:45:41 -6.64 -4.36 -547.301853 2 1 iter: 18 17:46:40 -6.75 -4.52 -547.301859 2 1 iter: 19 17:47:38 -6.85 -4.56 -547.302099 2 1 iter: 20 17:48:37 -7.16 -4.39 -547.301838 2 1 iter: 21 17:49:35 -7.35 -4.63 -547.301902 2 1 iter: 22 17:50:34 -7.33 -4.80 -547.302045 2 1 iter: 23 17:51:32 -7.40 -4.58 -547.301904 2 1 Converged after 23 iterations. Dipole moment: (-64.062784, -44.450155, -0.637295) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.593484 Potential: -602.644642 External: +0.000000 XC: -405.016242 Entropy (-ST): -1.524602 Local: +25.527798 -------------------------- Free energy: -548.064204 Extrapolated: -547.301904 Dipole-layer corrected work functions: 5.684803, 7.618300 eV Fermi level: -6.65155 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.76596 0.50562 0 338 -6.74796 0.48263 0 339 -6.62100 0.28281 0 340 -6.60788 0.26169 1 337 -6.76049 0.49884 1 338 -6.72906 0.45642 1 339 -6.66226 0.35116 1 340 -6.62243 0.28514 No gap Forces in eV/Ang: 0 O -0.00075 0.00339 -0.29931 1 O 0.00042 -0.00502 0.47797 2 O -0.45685 -0.00624 -0.66108 3 O 0.45727 -0.00631 -0.66101 4 O -0.00109 0.00795 -0.00554 5 O 0.00268 0.07571 0.17213 6 O 0.00386 0.03579 -0.07982 7 O -0.00465 0.03454 -0.08016 8 O 0.02347 -0.01236 -0.07731 9 O -0.00315 0.01092 -0.01350 10 O -0.01351 -0.00319 -0.00481 11 O 0.01057 0.00008 -0.01183 12 O -0.00998 0.02355 0.03743 13 O -0.01645 0.00205 -0.01811 14 O 0.00088 -0.00180 -0.36084 15 O 0.00102 -0.00168 0.53361 16 O -0.44709 -0.00028 -0.64908 17 O 0.44703 -0.00024 -0.64863 18 O -0.00050 0.01014 0.00097 19 O 0.00569 -0.03104 0.56843 20 O -0.04641 -0.00149 -0.03816 21 O 0.04514 -0.00018 -0.04125 22 O -0.00652 -0.03123 -0.01161 23 O -0.00936 0.00649 0.00190 24 O 0.02736 -0.00734 0.01366 25 O -0.02866 -0.00962 0.00763 26 O -0.00478 0.03114 -0.06396 27 O 0.01125 0.00570 -0.01910 28 O -0.02786 0.02629 0.01253 29 O 0.00099 0.01496 -0.34235 30 O -0.00023 0.00349 0.53146 31 O -0.45675 0.00668 -0.66143 32 O 0.45748 0.00636 -0.66158 33 O -0.00138 0.00343 -0.00959 34 O 0.00255 0.07764 0.44860 35 O 0.00294 -0.03215 -0.07385 36 O -0.00371 -0.03254 -0.07327 37 O -0.01350 -0.01198 0.01023 38 O 0.00075 -0.00664 -0.00810 39 O -0.00428 -0.02334 0.02581 40 O 0.00373 -0.02316 0.01966 41 O 0.04864 0.03272 0.01538 42 O 0.01551 -0.00866 -0.01546 43 O -0.01417 0.01708 -0.00721 44 O 0.00047 -0.00074 1.48297 45 O 0.00043 -0.01461 1.41017 46 O -0.00017 0.01373 1.41171 47 Ru 0.00001 -0.00328 1.63334 48 Ru -0.00148 0.08552 -2.42054 49 Ru 0.00087 0.02000 -0.01753 50 Ru -0.00222 0.13245 -0.30785 51 Ru 0.00580 0.00137 -0.00872 52 Ru 0.00066 0.00391 0.01455 53 Ru -0.01550 0.02725 0.00750 54 Ru -0.02333 0.01244 0.01283 55 Ru 0.00033 -0.00634 1.65289 56 Ru -0.00028 -0.00248 -2.37938 57 Ru -0.00349 -0.10046 0.33193 58 Ru -0.00285 -0.02854 -0.26268 59 Ru 0.00123 -0.00676 -0.02882 60 Ru -0.00050 0.01001 -0.00772 61 Ru -0.00026 0.00699 1.64453 62 Ru -0.00080 -0.08221 -2.42009 63 Ru 0.00181 0.09599 0.30828 64 Ru 0.00037 -0.14905 -0.36713 65 Ru -0.00129 0.01463 -0.07121 66 Ru -0.00010 0.00552 0.01318 67 Ru 0.00130 -0.01328 0.08796 68 O 0.03099 0.00219 -0.01639 69 O -0.01247 0.00383 -0.00246 70 Ti -0.00648 0.05262 -0.03536 71 Ti -0.01924 0.00173 0.00892 72 Ti 0.02950 0.00253 -0.01376 73 O -0.00554 -0.05129 0.00124 74 O 0.04633 -0.07100 -0.00894 75 H 0.04693 -0.01983 -0.03127 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 3.197277 0.004866 20.130633 ( 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 -0.009177 -0.003113 23.380194 ( 0.0000, 0.0000, 0.0000) 9 O 3.203152 -0.003031 22.791421 ( 0.0000, 0.0000, 0.0000) 10 O 1.235560 1.544977 21.421177 ( 0.0000, 0.0000, 0.0000) 11 O 5.159546 1.546173 21.415571 ( 0.0000, 0.0000, 0.0000) 12 O 0.015327 -0.033604 25.708099 ( 0.0000, 0.0000, 0.0000) 13 O 4.450221 1.526001 24.756411 ( 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 3.196327 3.111126 20.171094 ( 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 -0.004359 3.044780 23.411189 ( 0.0000, 0.0000, 0.0000) 23 O 3.202003 3.090242 22.549682 ( 0.0000, 0.0000, 0.0000) 24 O 1.225442 4.668757 21.442032 ( 0.0000, 0.0000, 0.0000) 25 O 5.170056 4.669264 21.441718 ( 0.0000, 0.0000, 0.0000) 26 O 0.018851 2.969425 26.041080 ( 0.0000, 0.0000, 0.0000) 27 O 4.516819 4.688135 24.875365 ( 0.0000, 0.0000, 0.0000) 28 O 1.897989 4.661253 24.789893 ( 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 3.197460 6.211525 20.169792 ( 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 -0.001306 6.400985 23.334501 ( 0.0000, 0.0000, 0.0000) 38 O 3.198694 6.238368 22.557251 ( 0.0000, 0.0000, 0.0000) 39 O 1.251814 7.799773 21.389079 ( 0.0000, 0.0000, 0.0000) 40 O 5.143300 7.799329 21.387805 ( 0.0000, 0.0000, 0.0000) 41 O 0.025166 6.256535 26.088204 ( 0.0000, 0.0000, 0.0000) 42 O 4.439293 7.764884 24.775968 ( 0.0000, 0.0000, 0.0000) 43 O 1.964476 7.780284 24.725817 ( 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 -0.001241 -0.000578 21.401458 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197513 1.500646 21.472059 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203895 -0.011986 24.994330 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011031 1.527061 24.679698 ( 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 -0.000481 3.108485 21.452243 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197526 4.665062 21.450750 ( 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 -0.000166 6.239894 21.447559 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197116 7.822001 21.464790 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.005861 7.757059 24.657076 ( 0.0000, 0.0000, 0.0000) 68 O 3.179286 -0.002631 26.669424 ( 0.0000, 0.0000, 0.0000) 69 O 1.963515 1.530968 24.737263 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.184305 6.160617 25.191175 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.205774 3.151710 25.201811 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007341 4.454127 25.068347 ( 0.0000, 0.0000, 0.0000) 73 O 3.177191 3.028578 26.836286 ( 0.0000, 0.0000, 0.0000) 74 O 2.955874 6.334709 26.823392 ( 0.0000, 0.0000, 0.0000) 75 H 0.792392 6.370801 26.697911 ( 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 17:53:44 -2.88 +inf -547.342893 3 1 iter: 2 17:54:42 -2.97 -2.87 -549.092743 3 1 iter: 3 17:55:40 -3.26 -1.96 -547.315630 3 1 iter: 4 17:56:38 -3.76 -3.03 -547.303866 3 1 iter: 5 17:57:37 -4.51 -3.46 -547.302597 3 1 iter: 6 17:58:35 -4.76 -3.80 -547.303411 2 1 iter: 7 17:59:33 -5.04 -3.68 -547.302223 3 1 iter: 8 18:00:32 -5.17 -3.67 -547.302263 2 1 iter: 9 18:01:30 -5.46 -4.04 -547.302685 2 1 iter: 10 18:02:26 -5.61 -3.96 -547.302717 3 1 iter: 11 18:03:19 -5.85 -4.00 -547.301823 3 1 iter: 12 18:04:17 -6.02 -4.08 -547.302604 3 1 iter: 13 18:05:15 -6.44 -4.12 -547.302330 2 1 iter: 14 18:06:14 -6.69 -4.51 -547.302263 2 1 iter: 15 18:07:12 -6.89 -4.55 -547.302241 2 1 iter: 16 18:08:11 -7.05 -4.68 -547.302250 2 1 iter: 17 18:09:10 -7.15 -4.72 -547.302075 2 1 iter: 18 18:10:08 -7.48 -4.53 -547.302335 2 1 Converged after 18 iterations. Dipole moment: (-63.893650, -44.635857, -0.636091) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.983927 Potential: -602.952192 External: +0.000000 XC: -405.086835 Entropy (-ST): -1.524955 Local: +25.515243 -------------------------- Free energy: -548.064813 Extrapolated: -547.302335 Dipole-layer corrected work functions: 5.684170, 7.614015 eV Fermi level: -6.64909 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.76244 0.50432 0 338 -6.74593 0.48320 0 339 -6.61841 0.28259 0 340 -6.60578 0.26225 1 337 -6.75833 0.49922 1 338 -6.72651 0.45628 1 339 -6.66002 0.35153 1 340 -6.62034 0.28574 No gap Forces in eV/Ang: 0 O -0.00060 0.00304 -0.29795 1 O 0.00039 -0.00444 0.47778 2 O -0.45684 -0.00612 -0.66046 3 O 0.45725 -0.00617 -0.66038 4 O -0.00093 0.00254 -0.00001 5 O 0.00245 0.06963 0.16867 6 O 0.00391 0.03570 -0.07897 7 O -0.00464 0.03450 -0.07920 8 O 0.00838 0.00145 -0.03607 9 O -0.00206 0.00684 -0.00955 10 O -0.00520 -0.00216 -0.00332 11 O 0.00602 0.00123 -0.01050 12 O -0.00385 0.01533 0.02626 13 O -0.01269 0.00583 -0.00427 14 O 0.00087 -0.00237 -0.35953 15 O 0.00093 -0.00158 0.53334 16 O -0.44714 -0.00049 -0.64845 17 O 0.44708 -0.00042 -0.64795 18 O -0.00094 0.00640 0.00325 19 O 0.00523 -0.03183 0.55501 20 O -0.04627 -0.00186 -0.03708 21 O 0.04513 -0.00077 -0.04002 22 O -0.01000 -0.01460 -0.01191 23 O -0.00429 0.00693 0.00362 24 O 0.01452 -0.00407 0.01065 25 O -0.01538 -0.00489 0.00488 26 O 0.00896 0.02062 -0.02220 27 O 0.01420 0.01421 0.02604 28 O -0.01792 0.01382 -0.00566 29 O 0.00102 0.01469 -0.34156 30 O -0.00018 0.00346 0.53174 31 O -0.45680 0.00670 -0.66080 32 O 0.45756 0.00636 -0.66095 33 O -0.00082 0.00392 -0.00557 34 O 0.00202 0.07650 0.44461 35 O 0.00332 -0.03271 -0.07310 36 O -0.00405 -0.03301 -0.07252 37 O -0.01367 0.01192 0.00964 38 O 0.00087 -0.00112 -0.00686 39 O -0.00162 -0.01115 0.01724 40 O 0.00189 -0.00988 0.01232 41 O 0.03681 0.01095 -0.02931 42 O 0.00598 0.00743 0.00151 43 O -0.00577 0.01486 -0.00374 44 O 0.00044 -0.00034 1.48515 45 O 0.00037 -0.01445 1.41225 46 O -0.00016 0.01347 1.41399 47 Ru -0.00001 -0.00292 1.63389 48 Ru -0.00140 0.08582 -2.41681 49 Ru 0.00070 0.01856 -0.01740 50 Ru -0.00214 0.13248 -0.31145 51 Ru 0.00358 -0.00356 -0.00389 52 Ru 0.00061 0.00119 0.01220 53 Ru -0.01167 0.01743 -0.00209 54 Ru -0.01633 0.00132 -0.00040 55 Ru 0.00030 -0.00630 1.65356 56 Ru -0.00023 -0.00298 -2.37575 57 Ru -0.00334 -0.10082 0.33053 58 Ru -0.00276 -0.02693 -0.26555 59 Ru -0.00005 -0.00343 -0.01781 60 Ru -0.00045 0.00477 -0.00208 61 Ru -0.00024 0.00662 1.64557 62 Ru -0.00084 -0.08221 -2.41605 63 Ru 0.00158 0.09458 0.30780 64 Ru 0.00034 -0.14796 -0.36709 65 Ru -0.00184 0.00803 -0.04120 66 Ru 0.00031 0.00554 0.01049 67 Ru 0.00230 -0.00549 0.04818 68 O 0.01509 0.00039 -0.00084 69 O -0.01030 0.00916 -0.00190 70 Ti -0.00450 0.03895 -0.03900 71 Ti -0.01277 0.00408 0.00014 72 Ti 0.01243 0.01752 -0.00241 73 O -0.02309 -0.02970 0.00052 74 O -0.05688 -0.03775 -0.01878 75 H 0.06472 -0.01550 -0.02128 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 3.197241 0.004815 20.130534 ( 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 -0.009353 -0.002694 23.380190 ( 0.0000, 0.0000, 0.0000) 9 O 3.203447 -0.002406 22.791743 ( 0.0000, 0.0000, 0.0000) 10 O 1.235555 1.545158 21.420957 ( 0.0000, 0.0000, 0.0000) 11 O 5.159584 1.546396 21.414731 ( 0.0000, 0.0000, 0.0000) 12 O 0.015590 -0.033165 25.708892 ( 0.0000, 0.0000, 0.0000) 13 O 4.450320 1.525972 24.757635 ( 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 3.196275 3.111387 20.171273 ( 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 -0.005206 3.044789 23.411486 ( 0.0000, 0.0000, 0.0000) 23 O 3.202169 3.090776 22.550328 ( 0.0000, 0.0000, 0.0000) 24 O 1.225439 4.668602 21.442115 ( 0.0000, 0.0000, 0.0000) 25 O 5.170084 4.669174 21.441576 ( 0.0000, 0.0000, 0.0000) 26 O 0.019652 2.969013 26.041831 ( 0.0000, 0.0000, 0.0000) 27 O 4.516993 4.688710 24.878853 ( 0.0000, 0.0000, 0.0000) 28 O 1.897801 4.662263 24.789352 ( 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 3.197461 6.212124 20.169912 ( 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 -0.001984 6.401594 23.334261 ( 0.0000, 0.0000, 0.0000) 38 O 3.198833 6.238628 22.556962 ( 0.0000, 0.0000, 0.0000) 39 O 1.251736 7.799949 21.389851 ( 0.0000, 0.0000, 0.0000) 40 O 5.143442 7.799547 21.388276 ( 0.0000, 0.0000, 0.0000) 41 O 0.026981 6.257573 26.089175 ( 0.0000, 0.0000, 0.0000) 42 O 4.439237 7.764727 24.777083 ( 0.0000, 0.0000, 0.0000) 43 O 1.963960 7.780267 24.725733 ( 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 -0.001257 -0.000456 21.401378 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197561 1.501175 21.472017 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203614 -0.012032 24.994833 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011043 1.527168 24.680176 ( 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 -0.000544 3.108464 21.452182 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197543 4.665327 21.450704 ( 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 -0.000153 6.240004 21.448014 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197178 7.822660 21.465175 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.005672 7.757118 24.658298 ( 0.0000, 0.0000, 0.0000) 68 O 3.178579 -0.003218 26.669801 ( 0.0000, 0.0000, 0.0000) 69 O 1.963537 1.531312 24.737286 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.183684 6.160652 25.191542 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.205375 3.151817 25.202852 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007693 4.454385 25.069851 ( 0.0000, 0.0000, 0.0000) 73 O 3.175327 3.027635 26.837053 ( 0.0000, 0.0000, 0.0000) 74 O 2.950109 6.333498 26.823180 ( 0.0000, 0.0000, 0.0000) 75 H 0.797719 6.370178 26.695328 ( 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 18:12:21 -3.57 +inf -547.564888 3 1 iter: 2 18:13:19 -2.08 -2.37 -569.096853 3 1 iter: 3 18:14:18 -2.50 -1.43 -548.386863 4 1 iter: 4 18:15:16 -2.77 -2.13 -547.342208 4 1 iter: 5 18:16:15 -3.38 -2.95 -547.308401 3 1 iter: 6 18:17:14 -3.93 -3.48 -547.305907 3 1 iter: 7 18:18:12 -4.36 -3.72 -547.304762 2 1 iter: 8 18:19:15 -4.82 -3.78 -547.307576 3 1 iter: 9 18:20:13 -5.03 -3.45 -547.304314 2 1 iter: 10 18:21:12 -5.45 -3.91 -547.304683 2 1 iter: 11 18:22:10 -5.59 -3.75 -547.304782 2 1 iter: 12 18:23:08 -5.77 -3.74 -547.303892 2 1 iter: 13 18:24:07 -5.88 -3.97 -547.303472 2 1 iter: 14 18:25:05 -6.22 -4.20 -547.303479 2 1 iter: 15 18:26:03 -6.13 -4.20 -547.302789 2 1 iter: 16 18:27:02 -6.62 -4.18 -547.302927 2 1 iter: 17 18:27:59 -6.92 -4.48 -547.303080 2 1 iter: 18 18:28:52 -7.09 -4.66 -547.302879 2 1 iter: 19 18:29:49 -7.13 -4.58 -547.302978 2 1 iter: 20 18:30:47 -7.31 -4.95 -547.303091 2 1 iter: 21 18:31:46 -7.83 -4.78 -547.302982 2 1 Converged after 21 iterations. Dipole moment: (-63.937983, -44.708117, -0.635569) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.862023 Potential: -602.855177 External: +0.000000 XC: -405.065487 Entropy (-ST): -1.525312 Local: +25.518314 -------------------------- Free energy: -548.065638 Extrapolated: -547.302982 Dipole-layer corrected work functions: 5.684927, 7.613189 eV Fermi level: -6.64906 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.76275 0.50474 0 338 -6.74524 0.48232 0 339 -6.61863 0.28301 0 340 -6.60552 0.26189 1 337 -6.75800 0.49884 1 338 -6.72641 0.45619 1 339 -6.65968 0.35103 1 340 -6.61986 0.28501 No gap Forces in eV/Ang: 0 O -0.00064 0.00316 -0.29863 1 O 0.00043 -0.00443 0.47751 2 O -0.45758 -0.00618 -0.66072 3 O 0.45799 -0.00624 -0.66063 4 O -0.00127 0.00635 0.00185 5 O 0.00292 0.06905 0.16797 6 O 0.00366 0.03583 -0.07945 7 O -0.00450 0.03462 -0.07958 8 O 0.00738 -0.00344 -0.02946 9 O -0.00283 0.00499 -0.00944 10 O -0.00363 -0.00157 -0.00399 11 O 0.00601 0.00224 -0.00822 12 O -0.00544 0.01001 0.02161 13 O -0.01765 0.00364 -0.00939 14 O 0.00087 -0.00240 -0.36061 15 O 0.00097 -0.00144 0.53258 16 O -0.44788 -0.00038 -0.64867 17 O 0.44779 -0.00031 -0.64817 18 O -0.00124 0.00725 0.00179 19 O 0.00599 -0.03146 0.55556 20 O -0.04681 -0.00148 -0.03738 21 O 0.04560 -0.00027 -0.04031 22 O -0.00816 -0.01362 -0.00777 23 O -0.00510 0.00772 0.00153 24 O 0.01700 -0.00031 0.01044 25 O -0.01873 -0.00141 0.00577 26 O 0.00719 0.02158 -0.02846 27 O 0.01457 0.01000 0.00592 28 O -0.01863 0.00277 -0.00753 29 O 0.00102 0.01428 -0.34247 30 O -0.00018 0.00332 0.53093 31 O -0.45747 0.00666 -0.66099 32 O 0.45822 0.00630 -0.66113 33 O -0.00136 0.00328 -0.00868 34 O 0.00288 0.07642 0.44752 35 O 0.00331 -0.03260 -0.07457 36 O -0.00412 -0.03299 -0.07394 37 O -0.01436 0.00454 0.02908 38 O 0.00227 0.00002 -0.00240 39 O 0.00010 -0.01318 0.01044 40 O 0.00014 -0.01191 0.00645 41 O 0.02706 0.01007 -0.00383 42 O 0.00005 0.00053 0.00095 43 O 0.00163 0.01858 -0.00803 44 O 0.00045 -0.00049 1.48085 45 O 0.00039 -0.01430 1.40771 46 O -0.00015 0.01342 1.40940 47 Ru -0.00000 -0.00312 1.63405 48 Ru -0.00142 0.08570 -2.42272 49 Ru 0.00059 0.01796 -0.01964 50 Ru -0.00215 0.13168 -0.31375 51 Ru 0.00610 0.00087 0.00100 52 Ru -0.00011 0.00096 0.01243 53 Ru -0.00584 0.02095 -0.01154 54 Ru -0.01807 0.00573 -0.00552 55 Ru 0.00032 -0.00622 1.65373 56 Ru -0.00022 -0.00264 -2.38188 57 Ru -0.00338 -0.10068 0.32931 58 Ru -0.00287 -0.02519 -0.26743 59 Ru 0.00069 -0.00233 -0.01604 60 Ru 0.00030 0.00559 -0.00496 61 Ru -0.00023 0.00675 1.64555 62 Ru -0.00083 -0.08249 -2.42239 63 Ru 0.00158 0.09603 0.30741 64 Ru 0.00036 -0.14884 -0.36952 65 Ru -0.00282 0.00728 -0.05340 66 Ru 0.00005 0.00039 0.00402 67 Ru -0.00090 0.00165 0.02404 68 O 0.01969 0.00384 0.00231 69 O -0.00876 0.00442 -0.00234 70 Ti 0.01312 0.04411 -0.04353 71 Ti -0.00664 -0.00391 -0.00502 72 Ti 0.00529 0.00695 -0.01664 73 O -0.02062 -0.03785 0.00693 74 O -0.02745 -0.03100 -0.01328 75 H 0.06814 -0.01326 -0.02931 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 3.197102 0.004438 20.130225 ( 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 -0.009665 -0.000781 23.379648 ( 0.0000, 0.0000, 0.0000) 9 O 3.204196 -0.000223 22.792547 ( 0.0000, 0.0000, 0.0000) 10 O 1.235823 1.545385 21.419201 ( 0.0000, 0.0000, 0.0000) 11 O 5.159552 1.546809 21.411009 ( 0.0000, 0.0000, 0.0000) 12 O 0.015727 -0.030161 25.711434 ( 0.0000, 0.0000, 0.0000) 13 O 4.449729 1.526556 24.760583 ( 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 3.196119 3.112309 20.171741 ( 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 -0.008025 3.043608 23.410999 ( 0.0000, 0.0000, 0.0000) 23 O 3.202454 3.092515 22.552578 ( 0.0000, 0.0000, 0.0000) 24 O 1.225810 4.667531 21.442433 ( 0.0000, 0.0000, 0.0000) 25 O 5.169725 4.668273 21.441048 ( 0.0000, 0.0000, 0.0000) 26 O 0.021795 2.969827 26.041414 ( 0.0000, 0.0000, 0.0000) 27 O 4.517408 4.690751 24.886940 ( 0.0000, 0.0000, 0.0000) 28 O 1.896640 4.666697 24.787461 ( 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 3.197444 6.214229 20.170054 ( 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 -0.004643 6.401482 23.335468 ( 0.0000, 0.0000, 0.0000) 38 O 3.199356 6.239132 22.555695 ( 0.0000, 0.0000, 0.0000) 39 O 1.251058 7.799545 21.393339 ( 0.0000, 0.0000, 0.0000) 40 O 5.144351 7.799346 21.390673 ( 0.0000, 0.0000, 0.0000) 41 O 0.032404 6.261480 26.093128 ( 0.0000, 0.0000, 0.0000) 42 O 4.439198 7.765102 24.779271 ( 0.0000, 0.0000, 0.0000) 43 O 1.961984 7.780881 24.725759 ( 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 -0.001109 -0.000127 21.401068 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197701 1.502900 21.471824 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202540 -0.011076 24.995585 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010278 1.528815 24.681333 ( 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 -0.000719 3.107727 21.450894 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197620 4.666014 21.450198 ( 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 -0.000217 6.239602 21.449039 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197407 7.824635 21.466472 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004869 7.758314 24.662085 ( 0.0000, 0.0000, 0.0000) 68 O 3.177435 -0.004913 26.670724 ( 0.0000, 0.0000, 0.0000) 69 O 1.963283 1.532915 24.737102 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.183338 6.162044 25.190527 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.203577 3.152453 25.204833 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.008523 4.457397 25.071969 ( 0.0000, 0.0000, 0.0000) 73 O 3.169220 3.022619 26.838590 ( 0.0000, 0.0000, 0.0000) 74 O 2.937625 6.327214 26.821561 ( 0.0000, 0.0000, 0.0000) 75 H 0.815660 6.367668 26.686719 ( 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 18:33:58 -2.81 +inf -547.311286 2 1 iter: 2 18:34:56 -3.43 -3.17 -547.581758 3 1 iter: 3 18:35:54 -3.78 -2.35 -547.307369 3 1 iter: 4 18:36:53 -4.38 -3.49 -547.304726 3 1 iter: 5 18:37:51 -4.64 -3.41 -547.304650 3 1 iter: 6 18:38:49 -4.81 -3.73 -547.305000 2 1 iter: 7 18:39:47 -4.90 -3.82 -547.305226 2 1 iter: 8 18:40:45 -5.05 -3.84 -547.305733 2 1 iter: 9 18:41:44 -5.31 -3.78 -547.304708 3 1 iter: 10 18:42:42 -5.57 -3.72 -547.304098 3 1 iter: 11 18:43:41 -5.68 -3.74 -547.305458 3 1 iter: 12 18:44:39 -6.22 -3.90 -547.304837 2 1 iter: 13 18:45:38 -6.50 -4.26 -547.304808 2 1 iter: 14 18:46:37 -6.51 -4.28 -547.304536 2 1 iter: 15 18:47:35 -6.54 -4.52 -547.304486 2 1 iter: 16 18:48:33 -6.66 -4.38 -547.304412 2 1 iter: 17 18:49:27 -6.87 -4.39 -547.304994 2 1 iter: 18 18:50:22 -6.76 -4.20 -547.304483 2 1 iter: 19 18:51:20 -7.22 -4.57 -547.304619 2 1 iter: 20 18:52:19 -7.43 -4.97 -547.304563 2 1 Converged after 20 iterations. Dipole moment: (-63.925106, -45.197633, -0.637070) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.417749 Potential: -602.501509 External: +0.000000 XC: -404.983382 Entropy (-ST): -1.525668 Local: +25.525412 -------------------------- Free energy: -548.067396 Extrapolated: -547.304563 Dipole-layer corrected work functions: 5.685132, 7.617949 eV Fermi level: -6.65154 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.76509 0.50456 0 338 -6.74782 0.48245 0 339 -6.62114 0.28306 0 340 -6.60837 0.26247 1 337 -6.76064 0.49905 1 338 -6.72899 0.45633 1 339 -6.66229 0.35124 1 340 -6.62251 0.28528 No gap Forces in eV/Ang: 0 O -0.00072 0.00304 -0.29911 1 O 0.00056 -0.00378 0.47816 2 O -0.45726 -0.00608 -0.66156 3 O 0.45767 -0.00612 -0.66145 4 O -0.00087 0.01507 0.01428 5 O 0.00398 0.06316 0.16781 6 O 0.00399 0.03685 -0.07905 7 O -0.00495 0.03574 -0.07929 8 O -0.00501 -0.01859 0.00195 9 O -0.00586 -0.00741 -0.00663 10 O 0.00337 -0.00007 0.00132 11 O 0.00615 0.00069 0.01579 12 O -0.00166 -0.01944 0.00492 13 O -0.02708 0.00714 -0.01663 14 O 0.00090 -0.00273 -0.36140 15 O 0.00106 -0.00114 0.53287 16 O -0.44759 -0.00039 -0.64930 17 O 0.44744 -0.00032 -0.64880 18 O -0.00173 0.00650 -0.00137 19 O 0.00811 -0.03097 0.54615 20 O -0.04757 -0.00034 -0.03690 21 O 0.04630 0.00101 -0.03994 22 O 0.00421 0.00400 -0.00635 23 O -0.00934 0.00966 -0.00858 24 O 0.00874 0.01469 0.00915 25 O -0.01133 0.01171 0.00624 26 O -0.00334 0.03195 -0.01803 27 O -0.00521 -0.00202 0.00410 28 O 0.00420 -0.04552 0.00156 29 O 0.00098 0.01322 -0.34304 30 O -0.00015 0.00230 0.53110 31 O -0.45705 0.00652 -0.66167 32 O 0.45781 0.00614 -0.66177 33 O -0.00215 -0.00409 -0.01190 34 O 0.00502 0.07477 0.45835 35 O 0.00405 -0.03248 -0.07705 36 O -0.00496 -0.03303 -0.07657 37 O -0.00408 0.00620 0.06133 38 O -0.00008 0.00735 0.01470 39 O 0.00895 -0.01173 -0.02080 40 O -0.00874 -0.00798 -0.02143 41 O 0.02884 -0.02334 0.02117 42 O -0.01415 -0.00316 0.00284 43 O 0.02674 0.02247 -0.01456 44 O 0.00045 -0.00028 1.48238 45 O 0.00039 -0.01415 1.40873 46 O -0.00014 0.01286 1.41048 47 Ru 0.00007 -0.00317 1.63280 48 Ru -0.00145 0.08582 -2.42211 49 Ru 0.00037 0.01461 -0.01959 50 Ru -0.00260 0.13038 -0.31615 51 Ru 0.00728 -0.00377 0.01584 52 Ru 0.00054 -0.00116 0.01615 53 Ru -0.00271 0.01950 -0.00847 54 Ru -0.01370 -0.00594 -0.02348 55 Ru 0.00038 -0.00598 1.65284 56 Ru -0.00019 -0.00198 -2.38144 57 Ru -0.00352 -0.10079 0.32904 58 Ru -0.00330 -0.02006 -0.26814 59 Ru 0.00105 0.00815 0.00049 60 Ru -0.00032 0.00300 0.00453 61 Ru -0.00020 0.00659 1.64438 62 Ru -0.00089 -0.08346 -2.42226 63 Ru 0.00155 0.10200 0.31082 64 Ru 0.00012 -0.15044 -0.36857 65 Ru -0.00461 0.00582 -0.04132 66 Ru -0.00009 -0.00556 -0.00760 67 Ru 0.01133 0.00229 -0.03773 68 O 0.01721 0.01649 -0.00793 69 O -0.00671 -0.00628 -0.00190 70 Ti 0.00082 0.03086 -0.03798 71 Ti 0.00244 -0.00404 0.00925 72 Ti -0.01141 0.01343 -0.02804 73 O -0.00443 -0.01471 -0.00257 74 O 0.00648 0.00916 0.04124 75 H 0.04673 -0.00172 -0.04077 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 3.197060 0.004608 20.130439 ( 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 -0.009886 -0.000093 23.379457 ( 0.0000, 0.0000, 0.0000) 9 O 3.204419 0.000149 22.792682 ( 0.0000, 0.0000, 0.0000) 10 O 1.236192 1.545440 21.418871 ( 0.0000, 0.0000, 0.0000) 11 O 5.159400 1.546927 21.410252 ( 0.0000, 0.0000, 0.0000) 12 O 0.015951 -0.029627 25.712078 ( 0.0000, 0.0000, 0.0000) 13 O 4.449216 1.526601 24.761525 ( 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 3.196032 3.112712 20.171825 ( 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 -0.008950 3.043075 23.410809 ( 0.0000, 0.0000, 0.0000) 23 O 3.202467 3.093270 22.552945 ( 0.0000, 0.0000, 0.0000) 24 O 1.226077 4.667519 21.442765 ( 0.0000, 0.0000, 0.0000) 25 O 5.169433 4.668294 21.441074 ( 0.0000, 0.0000, 0.0000) 26 O 0.022674 2.970921 26.041546 ( 0.0000, 0.0000, 0.0000) 27 O 4.517348 4.690710 24.890374 ( 0.0000, 0.0000, 0.0000) 28 O 1.896279 4.666563 24.786829 ( 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 3.197410 6.214793 20.169825 ( 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 -0.005525 6.401478 23.337335 ( 0.0000, 0.0000, 0.0000) 38 O 3.199526 6.239644 22.555484 ( 0.0000, 0.0000, 0.0000) 39 O 1.250792 7.799244 21.394003 ( 0.0000, 0.0000, 0.0000) 40 O 5.144713 7.799168 21.391026 ( 0.0000, 0.0000, 0.0000) 41 O 0.034311 6.262173 26.094384 ( 0.0000, 0.0000, 0.0000) 42 O 4.438711 7.764889 24.780267 ( 0.0000, 0.0000, 0.0000) 43 O 1.962102 7.781363 24.725372 ( 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 -0.000940 0.000137 21.401494 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197759 1.503353 21.472199 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202253 -0.010722 24.995889 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010032 1.529751 24.681760 ( 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 -0.000781 3.107593 21.450758 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197655 4.666360 21.450151 ( 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 -0.000280 6.239634 21.448595 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197480 7.825278 21.466710 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004765 7.758833 24.662518 ( 0.0000, 0.0000, 0.0000) 68 O 3.176897 -0.005132 26.670949 ( 0.0000, 0.0000, 0.0000) 69 O 1.963302 1.533101 24.736929 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.182741 6.162684 25.190118 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.203111 3.152130 25.205600 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.008465 4.459458 25.073460 ( 0.0000, 0.0000, 0.0000) 73 O 3.166999 3.021032 26.838983 ( 0.0000, 0.0000, 0.0000) 74 O 2.933062 6.325790 26.822035 ( 0.0000, 0.0000, 0.0000) 75 H 0.822349 6.366636 26.682485 ( 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 18:54:31 -3.65 +inf -547.329757 3 1 iter: 2 18:55:30 -3.27 -2.97 -548.666154 3 1 iter: 3 18:56:29 -3.47 -2.02 -547.306482 3 1 iter: 4 18:57:27 -4.27 -3.56 -547.305346 2 1 iter: 5 18:58:26 -4.70 -3.89 -547.305621 2 1 iter: 6 18:59:24 -5.17 -4.08 -547.305288 2 1 iter: 7 19:00:23 -5.41 -4.20 -547.305374 2 1 iter: 8 19:01:21 -5.73 -4.26 -547.305470 2 1 iter: 9 19:02:19 -6.10 -4.16 -547.305507 2 1 iter: 10 19:03:18 -6.35 -4.27 -547.304736 3 1 iter: 11 19:04:16 -6.37 -3.89 -547.305305 2 1 iter: 12 19:05:14 -6.67 -4.51 -547.305204 2 1 iter: 13 19:06:13 -7.10 -4.73 -547.305214 2 1 iter: 14 19:07:11 -7.47 -4.79 -547.305194 2 1 Converged after 14 iterations. Dipole moment: (-63.933013, -45.357573, -0.638418) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.217806 Potential: -602.343703 External: +0.000000 XC: -404.943695 Entropy (-ST): -1.525633 Local: +25.527215 -------------------------- Free energy: -548.068010 Extrapolated: -547.305194 Dipole-layer corrected work functions: 5.684997, 7.621904 eV Fermi level: -6.65345 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.76737 0.50502 0 338 -6.74983 0.48259 0 339 -6.62307 0.28309 0 340 -6.61029 0.26249 1 337 -6.76262 0.49914 1 338 -6.73095 0.45640 1 339 -6.66425 0.35132 1 340 -6.62443 0.28530 No gap Forces in eV/Ang: 0 O -0.00073 0.00286 -0.29787 1 O 0.00061 -0.00350 0.48005 2 O -0.45737 -0.00636 -0.66055 3 O 0.45777 -0.00638 -0.66042 4 O -0.00113 0.01431 0.01336 5 O 0.00526 0.06070 0.17475 6 O 0.00353 0.03710 -0.07782 7 O -0.00471 0.03592 -0.07784 8 O -0.00756 -0.02085 0.01977 9 O -0.00577 -0.00739 -0.00194 10 O 0.00012 0.00193 0.00623 11 O 0.00768 -0.00027 0.02455 12 O -0.00433 -0.01778 -0.01543 13 O -0.01880 0.00925 -0.01750 14 O 0.00089 -0.00254 -0.35936 15 O 0.00112 -0.00206 0.53487 16 O -0.44785 -0.00063 -0.64842 17 O 0.44767 -0.00056 -0.64791 18 O -0.00167 0.00354 0.00207 19 O 0.00914 -0.02924 0.54769 20 O -0.04757 -0.00009 -0.03528 21 O 0.04617 0.00135 -0.03820 22 O 0.00484 0.01327 -0.00244 23 O -0.00748 0.00807 -0.00482 24 O -0.00286 0.01836 0.00964 25 O -0.00057 0.01454 0.00854 26 O -0.01348 0.02082 -0.02267 27 O -0.01895 0.00360 0.00119 28 O 0.01662 -0.04146 -0.00341 29 O 0.00097 0.01332 -0.34120 30 O -0.00010 0.00263 0.53285 31 O -0.45723 0.00702 -0.66066 32 O 0.45798 0.00663 -0.66074 33 O -0.00240 -0.00675 -0.00520 34 O 0.00589 0.07440 0.45776 35 O 0.00439 -0.03199 -0.07611 36 O -0.00546 -0.03250 -0.07539 37 O 0.00013 -0.00885 0.02124 38 O 0.00063 0.00468 0.01861 39 O 0.01260 -0.00624 -0.02160 40 O -0.01245 -0.00146 -0.02201 41 O 0.01559 -0.01861 0.02870 42 O -0.00399 0.00002 0.00357 43 O 0.01949 0.02890 -0.01953 44 O 0.00045 0.00014 1.48261 45 O 0.00039 -0.01528 1.40926 46 O -0.00012 0.01328 1.41088 47 Ru 0.00008 -0.00284 1.63352 48 Ru -0.00145 0.08546 -2.42073 49 Ru 0.00008 0.01600 -0.01485 50 Ru -0.00260 0.12937 -0.31337 51 Ru 0.00475 -0.00697 0.00554 52 Ru 0.00203 0.00050 0.01230 53 Ru 0.00043 0.01240 -0.01014 54 Ru -0.01444 -0.01363 -0.01761 55 Ru 0.00039 -0.00668 1.65359 56 Ru -0.00018 -0.00194 -2.37893 57 Ru -0.00373 -0.10095 0.33171 58 Ru -0.00327 -0.02138 -0.26487 59 Ru 0.00256 0.01533 0.00647 60 Ru -0.00117 0.00529 0.00943 61 Ru -0.00019 0.00701 1.64551 62 Ru -0.00090 -0.08303 -2.42022 63 Ru 0.00136 0.10317 0.31055 64 Ru 0.00012 -0.14810 -0.36423 65 Ru -0.00432 -0.00209 -0.00217 66 Ru 0.00018 -0.00737 -0.00818 67 Ru 0.00478 0.01416 -0.02614 68 O 0.01859 0.01429 -0.00497 69 O -0.01269 -0.00813 -0.00406 70 Ti 0.00687 0.01695 0.00899 71 Ti 0.00596 0.00587 0.00352 72 Ti -0.01543 -0.00638 -0.04522 73 O 0.01054 -0.01009 0.01209 74 O 0.01802 0.01576 0.02476 75 H 0.05225 0.00153 -0.03829 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 3.196975 0.005120 20.130953 ( 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 -0.010348 0.000239 23.379725 ( 0.0000, 0.0000, 0.0000) 9 O 3.204582 0.000572 22.792890 ( 0.0000, 0.0000, 0.0000) 10 O 1.236514 1.545611 21.418637 ( 0.0000, 0.0000, 0.0000) 11 O 5.159495 1.547122 21.409842 ( 0.0000, 0.0000, 0.0000) 12 O 0.016128 -0.029363 25.712564 ( 0.0000, 0.0000, 0.0000) 13 O 4.448269 1.526934 24.762425 ( 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 3.195886 3.113296 20.172038 ( 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 -0.010023 3.042963 23.410648 ( 0.0000, 0.0000, 0.0000) 23 O 3.202334 3.094399 22.553434 ( 0.0000, 0.0000, 0.0000) 24 O 1.226287 4.667914 21.443378 ( 0.0000, 0.0000, 0.0000) 25 O 5.169117 4.668640 21.441273 ( 0.0000, 0.0000, 0.0000) 26 O 0.023462 2.972351 26.041382 ( 0.0000, 0.0000, 0.0000) 27 O 4.516901 4.691101 24.894945 ( 0.0000, 0.0000, 0.0000) 28 O 1.896280 4.665889 24.785962 ( 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 3.197315 6.215388 20.169517 ( 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 -0.006638 6.401619 23.339469 ( 0.0000, 0.0000, 0.0000) 38 O 3.199755 6.240333 22.555665 ( 0.0000, 0.0000, 0.0000) 39 O 1.250835 7.798835 21.394411 ( 0.0000, 0.0000, 0.0000) 40 O 5.144786 7.799016 21.391004 ( 0.0000, 0.0000, 0.0000) 41 O 0.037160 6.262577 26.096793 ( 0.0000, 0.0000, 0.0000) 42 O 4.438200 7.764675 24.781704 ( 0.0000, 0.0000, 0.0000) 43 O 1.962459 7.782604 24.724468 ( 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 -0.000656 0.000243 21.401932 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197885 1.503998 21.472894 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201867 -0.010040 24.996111 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009396 1.530289 24.681806 ( 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 -0.000794 3.107866 21.450681 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197661 4.666942 21.450347 ( 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 -0.000452 6.239652 21.448256 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197575 7.825942 21.466904 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004747 7.759580 24.662788 ( 0.0000, 0.0000, 0.0000) 68 O 3.176660 -0.005219 26.671133 ( 0.0000, 0.0000, 0.0000) 69 O 1.962956 1.533257 24.736702 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.182164 6.163833 25.190048 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.202640 3.152076 25.206828 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.008181 4.460914 25.074011 ( 0.0000, 0.0000, 0.0000) 73 O 3.164449 3.018865 26.840003 ( 0.0000, 0.0000, 0.0000) 74 O 2.926825 6.324287 26.822908 ( 0.0000, 0.0000, 0.0000) 75 H 0.832304 6.365607 26.676777 ( 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 19:09:22 -3.47 +inf -547.313164 3 1 iter: 2 19:10:20 -3.78 -3.30 -547.519531 3 1 iter: 3 19:11:19 -4.07 -2.41 -547.306641 3 1 iter: 4 19:12:17 -4.59 -3.60 -547.306435 3 1 iter: 5 19:13:15 -5.17 -3.98 -547.306056 2 1 iter: 6 19:14:08 -5.25 -4.05 -547.306538 2 1 iter: 7 19:15:04 -5.49 -3.93 -547.306171 2 1 iter: 8 19:16:02 -5.81 -4.25 -547.306417 2 1 iter: 9 19:17:01 -5.96 -4.06 -547.305774 2 1 iter: 10 19:17:59 -6.22 -4.16 -547.306286 3 1 iter: 11 19:18:57 -6.45 -4.36 -547.305939 2 1 iter: 12 19:19:56 -6.96 -4.50 -547.306041 2 1 iter: 13 19:20:55 -7.18 -4.75 -547.305946 2 1 iter: 14 19:21:53 -7.35 -4.56 -547.306052 2 1 iter: 15 19:22:52 -7.58 -4.78 -547.305987 2 1 Converged after 15 iterations. Dipole moment: (-63.916387, -45.517182, -0.641501) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +434.931479 Potential: -602.117062 External: +0.000000 XC: -404.887495 Entropy (-ST): -1.525775 Local: +25.529979 -------------------------- Free energy: -548.068874 Extrapolated: -547.305987 Dipole-layer corrected work functions: 5.685159, 7.631418 eV Fermi level: -6.65829 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.77257 0.50547 0 338 -6.75453 0.48241 0 339 -6.62799 0.28322 0 340 -6.61511 0.26247 1 337 -6.76738 0.49903 1 338 -6.73573 0.45632 1 339 -6.66904 0.35123 1 340 -6.62917 0.28515 No gap Forces in eV/Ang: 0 O -0.00078 0.00245 -0.29911 1 O 0.00070 -0.00399 0.47946 2 O -0.45731 -0.00627 -0.66119 3 O 0.45771 -0.00628 -0.66104 4 O -0.00068 0.01159 0.00511 5 O 0.00634 0.05963 0.17685 6 O 0.00333 0.03742 -0.07830 7 O -0.00460 0.03620 -0.07855 8 O -0.00716 -0.01751 0.00941 9 O -0.00446 -0.00752 -0.00169 10 O -0.00395 0.00419 0.01105 11 O 0.00683 0.00046 0.02877 12 O -0.00694 -0.00816 -0.02349 13 O -0.00905 0.01091 -0.01945 14 O 0.00091 -0.00215 -0.36082 15 O 0.00120 -0.00215 0.53388 16 O -0.44767 -0.00052 -0.64909 17 O 0.44745 -0.00045 -0.64858 18 O -0.00077 0.00161 0.00218 19 O 0.00981 -0.02661 0.54690 20 O -0.04746 0.00025 -0.03608 21 O 0.04598 0.00167 -0.03917 22 O 0.00596 0.00762 -0.00525 23 O -0.00429 0.00567 -0.00479 24 O -0.00844 0.01870 0.00474 25 O 0.00470 0.01401 0.00539 26 O -0.02341 -0.00116 -0.02188 27 O -0.03153 0.00410 -0.00015 28 O 0.01939 -0.02297 0.00055 29 O 0.00101 0.01361 -0.34329 30 O -0.00001 0.00241 0.53095 31 O -0.45715 0.00684 -0.66129 32 O 0.45789 0.00644 -0.66135 33 O -0.00182 -0.00968 0.00012 34 O 0.00631 0.07440 0.45669 35 O 0.00412 -0.03113 -0.07677 36 O -0.00526 -0.03156 -0.07613 37 O 0.01063 -0.01615 -0.01515 38 O -0.00021 0.00285 0.01805 39 O 0.00825 -0.00084 -0.02019 40 O -0.00886 0.00346 -0.01979 41 O 0.02888 -0.01041 0.01875 42 O 0.00673 0.00139 0.00037 43 O 0.00600 0.01829 -0.02121 44 O 0.00046 -0.00003 1.48174 45 O 0.00037 -0.01543 1.40856 46 O -0.00009 0.01315 1.41015 47 Ru 0.00012 -0.00287 1.63259 48 Ru -0.00145 0.08554 -2.42296 49 Ru -0.00019 0.01803 -0.01002 50 Ru -0.00286 0.12838 -0.31473 51 Ru 0.00097 -0.00785 -0.00150 52 Ru 0.00358 0.00558 0.00157 53 Ru 0.00056 0.00830 -0.00382 54 Ru -0.01077 -0.00181 -0.00642 55 Ru 0.00041 -0.00664 1.65268 56 Ru -0.00018 -0.00149 -2.38118 57 Ru -0.00396 -0.09990 0.33335 58 Ru -0.00337 -0.02265 -0.26747 59 Ru 0.00300 0.00910 0.00910 60 Ru -0.00256 0.00645 0.00704 61 Ru -0.00016 0.00704 1.64486 62 Ru -0.00094 -0.08329 -2.42232 63 Ru 0.00113 0.10428 0.30811 64 Ru -0.00012 -0.14654 -0.36532 65 Ru -0.00318 0.00284 0.02134 66 Ru 0.00052 -0.01044 -0.01087 67 Ru 0.00239 -0.01673 0.00549 68 O 0.01672 0.01719 -0.00497 69 O -0.01338 -0.00801 -0.00403 70 Ti -0.00600 -0.00538 0.05537 71 Ti 0.00359 0.00693 0.01426 72 Ti -0.00563 0.00367 -0.04380 73 O 0.02981 -0.00546 0.01413 74 O 0.02485 0.02264 0.00210 75 H 0.04722 0.00038 -0.03731 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 3.196803 0.006412 20.131851 ( 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 -0.011265 0.000399 23.379969 ( 0.0000, 0.0000, 0.0000) 9 O 3.204776 0.001172 22.793108 ( 0.0000, 0.0000, 0.0000) 10 O 1.236838 1.546062 21.418666 ( 0.0000, 0.0000, 0.0000) 11 O 5.159958 1.547570 21.409898 ( 0.0000, 0.0000, 0.0000) 12 O 0.016313 -0.028838 25.713316 ( 0.0000, 0.0000, 0.0000) 13 O 4.446399 1.527651 24.763562 ( 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 3.195602 3.114441 20.172468 ( 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 -0.011870 3.042677 23.410279 ( 0.0000, 0.0000, 0.0000) 23 O 3.202006 3.096615 22.554169 ( 0.0000, 0.0000, 0.0000) 24 O 1.226624 4.669153 21.444653 ( 0.0000, 0.0000, 0.0000) 25 O 5.168503 4.669678 21.441805 ( 0.0000, 0.0000, 0.0000) 26 O 0.024412 2.974602 26.040809 ( 0.0000, 0.0000, 0.0000) 27 O 4.515441 4.691978 24.903654 ( 0.0000, 0.0000, 0.0000) 28 O 1.896636 4.664128 24.784479 ( 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 3.197099 6.216213 20.168923 ( 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 -0.008400 6.401595 23.342528 ( 0.0000, 0.0000, 0.0000) 38 O 3.200165 6.241656 22.556398 ( 0.0000, 0.0000, 0.0000) 39 O 1.251127 7.798098 21.394657 ( 0.0000, 0.0000, 0.0000) 40 O 5.144685 7.798822 21.390479 ( 0.0000, 0.0000, 0.0000) 41 O 0.043437 6.263451 26.101240 ( 0.0000, 0.0000, 0.0000) 42 O 4.437652 7.764180 24.784407 ( 0.0000, 0.0000, 0.0000) 43 O 1.963003 7.785201 24.722200 ( 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 -0.000127 0.000242 21.402558 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198203 1.505370 21.474125 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201114 -0.008593 24.996552 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007977 1.531228 24.681818 ( 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 -0.000752 3.108562 21.450820 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197601 4.668204 21.450746 ( 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 -0.000839 6.239989 21.447729 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197763 7.826883 21.466964 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004794 7.760070 24.663875 ( 0.0000, 0.0000, 0.0000) 68 O 3.176656 -0.004847 26.671453 ( 0.0000, 0.0000, 0.0000) 69 O 1.961998 1.533311 24.736199 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.180735 6.165732 25.191242 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.201806 3.151938 25.209668 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007814 4.463692 25.074320 ( 0.0000, 0.0000, 0.0000) 73 O 3.160493 3.014756 26.842210 ( 0.0000, 0.0000, 0.0000) 74 O 2.915157 6.322172 26.824467 ( 0.0000, 0.0000, 0.0000) 75 H 0.851681 6.363547 26.665426 ( 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 19:25:04 -2.92 +inf -547.329703 3 1 iter: 2 19:26:03 -3.17 -2.97 -548.509286 3 1 iter: 3 19:27:01 -3.43 -2.04 -547.308635 3 1 iter: 4 19:28:00 -4.20 -3.58 -547.307431 2 1 iter: 5 19:28:59 -4.47 -3.68 -547.308264 3 1 iter: 6 19:29:57 -4.87 -3.67 -547.307208 3 1 iter: 7 19:30:55 -5.02 -3.77 -547.307271 3 1 iter: 8 19:31:53 -5.09 -3.85 -547.307989 2 1 iter: 9 19:32:52 -5.45 -3.76 -547.307328 2 1 iter: 10 19:33:50 -5.60 -4.17 -547.306835 2 1 iter: 11 19:34:49 -6.13 -4.14 -547.307402 2 1 iter: 12 19:35:48 -6.44 -4.20 -547.306986 2 1 iter: 13 19:36:46 -6.68 -4.37 -547.307104 2 1 iter: 14 19:37:44 -6.93 -4.45 -547.307065 2 1 iter: 15 19:38:43 -6.94 -4.59 -547.307048 2 1 iter: 16 19:39:41 -6.99 -4.70 -547.306993 2 1 iter: 17 19:40:39 -7.21 -4.69 -547.307191 2 1 iter: 18 19:41:32 -7.42 -4.52 -547.306951 2 1 Converged after 18 iterations. Dipole moment: (-63.907859, -45.839189, -0.646267) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +434.488748 Potential: -601.767002 External: +0.000000 XC: -404.801771 Entropy (-ST): -1.526077 Local: +25.536112 -------------------------- Free energy: -548.069989 Extrapolated: -547.306951 Dipole-layer corrected work functions: 5.685374, 7.646091 eV Fermi level: -6.66573 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.78073 0.50634 0 338 -6.76174 0.48209 0 339 -6.63548 0.28330 0 340 -6.62266 0.26264 1 337 -6.77461 0.49877 1 338 -6.74312 0.45624 1 339 -6.67638 0.35106 1 340 -6.63659 0.28511 No gap Forces in eV/Ang: 0 O -0.00089 0.00188 -0.29856 1 O 0.00091 -0.00517 0.48122 2 O -0.45743 -0.00604 -0.66149 3 O 0.45785 -0.00604 -0.66133 4 O -0.00011 0.00543 -0.00366 5 O 0.00802 0.05870 0.18111 6 O 0.00278 0.03823 -0.07916 7 O -0.00416 0.03700 -0.07975 8 O -0.00682 -0.01508 0.00545 9 O -0.00234 -0.00554 -0.00359 10 O -0.00637 0.00546 0.01498 11 O 0.00135 0.00014 0.02602 12 O -0.00898 0.00090 -0.03993 13 O 0.00313 0.01416 -0.02030 14 O 0.00093 -0.00099 -0.36085 15 O 0.00136 -0.00203 0.53514 16 O -0.44785 -0.00042 -0.64938 17 O 0.44754 -0.00030 -0.64888 18 O 0.00081 -0.00090 0.00353 19 O 0.01102 -0.02202 0.54896 20 O -0.04741 0.00081 -0.03731 21 O 0.04585 0.00213 -0.04058 22 O 0.00836 0.00903 -0.00219 23 O 0.00071 0.00103 -0.00799 24 O -0.01850 0.01432 -0.00487 25 O 0.01516 0.00988 -0.00313 26 O -0.03363 -0.01321 -0.02760 27 O -0.03139 0.01790 -0.01163 28 O 0.01265 0.01366 0.01357 29 O 0.00112 0.01374 -0.34445 30 O 0.00018 0.00178 0.53024 31 O -0.45732 0.00649 -0.66162 32 O 0.45804 0.00606 -0.66165 33 O -0.00062 -0.01216 0.01000 34 O 0.00677 0.07452 0.45733 35 O 0.00345 -0.02978 -0.07694 36 O -0.00465 -0.03005 -0.07654 37 O 0.02803 -0.02361 -0.05066 38 O -0.00289 -0.00150 0.01319 39 O 0.00214 0.01043 -0.01715 40 O -0.00373 0.01279 -0.01542 41 O 0.04347 -0.00987 -0.00606 42 O 0.00948 -0.00041 0.00231 43 O -0.00701 -0.00547 -0.02006 44 O 0.00049 -0.00040 1.48144 45 O 0.00035 -0.01519 1.40819 46 O -0.00005 0.01236 1.40941 47 Ru 0.00019 -0.00314 1.63242 48 Ru -0.00147 0.08600 -2.42327 49 Ru -0.00088 0.02313 -0.00161 50 Ru -0.00326 0.12704 -0.31315 51 Ru -0.00537 -0.00226 -0.01291 52 Ru 0.00319 0.00874 -0.01511 53 Ru -0.00250 -0.00630 -0.00367 54 Ru 0.00174 -0.00053 0.00609 55 Ru 0.00045 -0.00578 1.65273 56 Ru -0.00016 -0.00057 -2.38291 57 Ru -0.00462 -0.09748 0.33768 58 Ru -0.00350 -0.02501 -0.26848 59 Ru 0.00369 0.00090 0.00746 60 Ru -0.00552 0.00635 0.00684 61 Ru -0.00010 0.00654 1.64535 62 Ru -0.00100 -0.08407 -2.42276 63 Ru 0.00050 0.10543 0.30526 64 Ru -0.00058 -0.14411 -0.36405 65 Ru 0.00046 0.00585 0.04718 66 Ru -0.00043 -0.01064 -0.01054 67 Ru 0.00033 -0.03657 0.03273 68 O 0.01134 0.02065 -0.00227 69 O -0.01041 -0.00674 -0.00214 70 Ti -0.01679 -0.03995 0.08007 71 Ti -0.00119 0.00772 0.02096 72 Ti 0.00357 0.00194 -0.02614 73 O 0.05501 -0.00288 0.03108 74 O 0.02553 0.01390 -0.05018 75 H 0.01930 0.00078 -0.01608 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 3.196773 0.006829 20.132054 ( 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 -0.011403 -0.000959 23.380152 ( 0.0000, 0.0000, 0.0000) 9 O 3.204518 0.001008 22.792881 ( 0.0000, 0.0000, 0.0000) 10 O 1.236502 1.546200 21.418963 ( 0.0000, 0.0000, 0.0000) 11 O 5.160387 1.547630 21.410811 ( 0.0000, 0.0000, 0.0000) 12 O 0.015995 -0.029610 25.712931 ( 0.0000, 0.0000, 0.0000) 13 O 4.445908 1.528137 24.762549 ( 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 3.195590 3.114509 20.172561 ( 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 -0.011417 3.043331 23.410262 ( 0.0000, 0.0000, 0.0000) 23 O 3.201747 3.096703 22.553940 ( 0.0000, 0.0000, 0.0000) 24 O 1.226435 4.669733 21.444717 ( 0.0000, 0.0000, 0.0000) 25 O 5.168570 4.670085 21.441875 ( 0.0000, 0.0000, 0.0000) 26 O 0.023478 2.974444 26.039552 ( 0.0000, 0.0000, 0.0000) 27 O 4.514967 4.692658 24.902827 ( 0.0000, 0.0000, 0.0000) 28 O 1.897091 4.663742 24.784806 ( 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 3.197034 6.215820 20.168934 ( 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 -0.007888 6.401717 23.342198 ( 0.0000, 0.0000, 0.0000) 38 O 3.200078 6.241567 22.557065 ( 0.0000, 0.0000, 0.0000) 39 O 1.251662 7.798140 21.393770 ( 0.0000, 0.0000, 0.0000) 40 O 5.144094 7.798976 21.389623 ( 0.0000, 0.0000, 0.0000) 41 O 0.044762 6.262909 26.101006 ( 0.0000, 0.0000, 0.0000) 42 O 4.437702 7.764257 24.784338 ( 0.0000, 0.0000, 0.0000) 43 O 1.963366 7.785664 24.721661 ( 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 -0.000084 -0.000119 21.402501 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198266 1.505439 21.474184 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200978 -0.008180 24.996223 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007579 1.530383 24.681164 ( 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 -0.000635 3.108923 21.450938 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197483 4.668325 21.451048 ( 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 -0.000947 6.240338 21.447654 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197736 7.826435 21.466674 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.005109 7.759174 24.664044 ( 0.0000, 0.0000, 0.0000) 68 O 3.177609 -0.004179 26.671158 ( 0.0000, 0.0000, 0.0000) 69 O 1.961468 1.533103 24.736205 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.180669 6.165993 25.191846 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.201942 3.152435 25.210265 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007784 4.463009 25.072557 ( 0.0000, 0.0000, 0.0000) 73 O 3.161807 3.014612 26.842838 ( 0.0000, 0.0000, 0.0000) 74 O 2.916097 6.322794 26.824238 ( 0.0000, 0.0000, 0.0000) 75 H 0.851888 6.363779 26.665474 ( 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 19:43:43 -3.78 +inf -547.527687 3 1 iter: 2 19:44:42 -2.28 -2.45 -564.488185 4 1 iter: 3 19:45:40 -2.53 -1.51 -547.355093 3 1 iter: 4 19:46:38 -3.24 -2.77 -547.310846 3 1 iter: 5 19:47:36 -3.66 -3.34 -547.310213 3 1 iter: 6 19:48:34 -4.25 -3.72 -547.309425 3 1 iter: 7 19:49:33 -4.71 -3.86 -547.308625 2 1 iter: 8 19:50:31 -5.07 -4.02 -547.307785 3 1 iter: 9 19:51:30 -5.48 -4.16 -547.307809 2 1 iter: 10 19:52:28 -5.80 -4.25 -547.307747 2 1 iter: 11 19:53:26 -6.17 -4.37 -547.307537 2 1 iter: 12 19:54:25 -6.27 -4.30 -547.307929 2 1 iter: 13 19:55:23 -6.65 -4.24 -547.307775 2 1 iter: 14 19:56:21 -6.96 -4.46 -547.307616 2 1 iter: 15 19:57:20 -7.16 -4.65 -547.307560 2 1 iter: 16 19:58:19 -7.36 -4.85 -547.307550 2 1 iter: 17 19:59:17 -7.61 -4.93 -547.307479 2 1 Converged after 17 iterations. Dipole moment: (-63.947453, -45.745054, -0.646692) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +434.625313 Potential: -601.875800 External: +0.000000 XC: -404.830072 Entropy (-ST): -1.526123 Local: +25.536142 -------------------------- Free energy: -548.070541 Extrapolated: -547.307479 Dipole-layer corrected work functions: 5.684810, 7.646818 eV Fermi level: -6.66581 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.78062 0.50611 0 338 -6.76204 0.48238 0 339 -6.63554 0.28326 0 340 -6.62287 0.26283 1 337 -6.77464 0.49871 1 338 -6.74318 0.45621 1 339 -6.67648 0.35110 1 340 -6.63686 0.28541 No gap Forces in eV/Ang: 0 O -0.00085 0.00192 -0.29881 1 O 0.00094 -0.00536 0.47916 2 O -0.45828 -0.00616 -0.66099 3 O 0.45872 -0.00615 -0.66082 4 O 0.00014 0.00279 -0.00504 5 O 0.00774 0.06040 0.17851 6 O 0.00278 0.03815 -0.07855 7 O -0.00407 0.03692 -0.07945 8 O -0.00682 -0.00447 -0.00380 9 O -0.00035 -0.00516 -0.00863 10 O -0.00373 0.00362 0.01468 11 O -0.00258 0.00170 0.01852 12 O -0.01096 0.00605 -0.03272 13 O 0.00392 0.00932 -0.02066 14 O 0.00090 -0.00102 -0.36092 15 O 0.00134 -0.00245 0.53351 16 O -0.44875 -0.00051 -0.64892 17 O 0.44844 -0.00038 -0.64840 18 O 0.00107 0.00017 0.00430 19 O 0.01053 -0.02127 0.54944 20 O -0.04717 0.00055 -0.03721 21 O 0.04570 0.00174 -0.04056 22 O 0.00506 0.00073 -0.00552 23 O 0.00173 0.00304 -0.00717 24 O -0.01472 0.01071 -0.00335 25 O 0.01157 0.00775 -0.00155 26 O -0.03158 -0.00982 -0.02632 27 O -0.02114 0.01518 0.00861 28 O 0.00400 0.01074 0.00911 29 O 0.00118 0.01409 -0.34430 30 O 0.00022 0.00215 0.52850 31 O -0.45820 0.00670 -0.66117 32 O 0.45891 0.00626 -0.66120 33 O -0.00032 -0.01054 0.00958 34 O 0.00604 0.07490 0.45636 35 O 0.00300 -0.02946 -0.07576 36 O -0.00416 -0.02961 -0.07551 37 O 0.02234 -0.02301 -0.04473 38 O -0.00236 -0.00078 0.00709 39 O -0.00525 0.01025 -0.00792 40 O 0.00310 0.01019 -0.00538 41 O 0.01674 -0.01999 -0.06152 42 O 0.01197 -0.00388 0.00762 43 O -0.00515 -0.00483 -0.01741 44 O 0.00048 -0.00024 1.48563 45 O 0.00033 -0.01571 1.41248 46 O -0.00004 0.01260 1.41388 47 Ru 0.00019 -0.00295 1.63396 48 Ru -0.00147 0.08572 -2.42273 49 Ru -0.00107 0.02443 0.00031 50 Ru -0.00334 0.12672 -0.31224 51 Ru -0.00652 0.00224 -0.00981 52 Ru 0.00214 0.00400 -0.01389 53 Ru -0.00004 -0.01150 -0.00044 54 Ru 0.00288 0.00296 0.00684 55 Ru 0.00043 -0.00619 1.65430 56 Ru -0.00015 -0.00092 -2.38169 57 Ru -0.00465 -0.09694 0.33929 58 Ru -0.00355 -0.02559 -0.26851 59 Ru 0.00100 -0.00436 0.00494 60 Ru -0.00418 0.00436 0.00743 61 Ru -0.00009 0.00677 1.64698 62 Ru -0.00102 -0.08334 -2.42182 63 Ru 0.00034 0.10452 0.30636 64 Ru -0.00063 -0.14362 -0.36513 65 Ru 0.00111 0.00974 0.03560 66 Ru -0.00033 -0.00606 -0.00372 67 Ru -0.00502 -0.02657 0.03176 68 O 0.00950 0.02121 -0.00257 69 O -0.00559 -0.00566 -0.00020 70 Ti -0.01011 -0.03820 0.03880 71 Ti -0.00332 -0.00079 0.02036 72 Ti 0.00476 0.00592 -0.01228 73 O 0.03707 -0.00994 0.02621 74 O 0.00058 0.01422 -0.00829 75 H 0.03657 -0.00015 -0.00114 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti OTi O Ti 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 3.196543 0.009356 20.133111 ( 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 -0.012665 -0.005851 23.380829 ( 0.0000, 0.0000, 0.0000) 9 O 3.203872 0.000859 22.791924 ( 0.0000, 0.0000, 0.0000) 10 O 1.235333 1.547150 21.420648 ( 0.0000, 0.0000, 0.0000) 11 O 5.162247 1.548364 21.414419 ( 0.0000, 0.0000, 0.0000) 12 O 0.014933 -0.031671 25.712265 ( 0.0000, 0.0000, 0.0000) 13 O 4.443156 1.530002 24.759638 ( 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 3.195355 3.115649 20.173344 ( 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 -0.011298 3.045101 23.410219 ( 0.0000, 0.0000, 0.0000) 23 O 3.200761 3.098791 22.553561 ( 0.0000, 0.0000, 0.0000) 24 O 1.225787 4.672969 21.445857 ( 0.0000, 0.0000, 0.0000) 25 O 5.168558 4.672570 21.442535 ( 0.0000, 0.0000, 0.0000) 26 O 0.020580 2.974909 26.034723 ( 0.0000, 0.0000, 0.0000) 27 O 4.512297 4.696007 24.907942 ( 0.0000, 0.0000, 0.0000) 28 O 1.898796 4.661135 24.784922 ( 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 3.196647 6.214902 20.168773 ( 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 -0.007052 6.401660 23.341913 ( 0.0000, 0.0000, 0.0000) 38 O 3.200060 6.242274 22.559907 ( 0.0000, 0.0000, 0.0000) 39 O 1.253675 7.798253 21.390725 ( 0.0000, 0.0000, 0.0000) 40 O 5.141978 7.799782 21.386186 ( 0.0000, 0.0000, 0.0000) 41 O 0.054378 6.262170 26.100802 ( 0.0000, 0.0000, 0.0000) 42 O 4.437749 7.763558 24.786867 ( 0.0000, 0.0000, 0.0000) 43 O 1.964722 7.788850 24.717620 ( 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 0.000257 -0.001140 21.402519 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198731 1.506783 21.474844 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199963 -0.006346 24.995615 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005435 1.527970 24.679381 ( 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 -0.000226 3.110665 21.452039 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196964 4.669833 21.452460 ( 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 -0.001527 6.242318 21.447355 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197765 7.825613 21.465699 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.005944 7.756344 24.665976 ( 0.0000, 0.0000, 0.0000) 68 O 3.180821 -0.001070 26.670722 ( 0.0000, 0.0000, 0.0000) 69 O 1.958992 1.532080 24.735828 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.179021 6.167162 25.195164 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.201784 3.153492 25.215145 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007651 4.462840 25.068043 ( 0.0000, 0.0000, 0.0000) 73 O 3.163690 3.010796 26.847580 ( 0.0000, 0.0000, 0.0000) 74 O 2.908417 6.323936 26.825007 ( 0.0000, 0.0000, 0.0000) 75 H 0.867977 6.362462 26.656769 ( 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 20:01:22 -2.77 +inf -547.407082 3 1 iter: 2 20:02:21 -2.54 -2.63 -554.414755 3 1 iter: 3 20:03:19 -2.77 -1.67 -547.319886 3 1 iter: 4 20:04:17 -3.48 -3.03 -547.309664 3 1 iter: 5 20:05:15 -3.98 -3.48 -547.309917 2 1 iter: 6 20:06:13 -4.40 -3.60 -547.309140 3 1 iter: 7 20:07:12 -4.88 -3.65 -547.308325 3 1 iter: 8 20:08:11 -5.02 -3.69 -547.309268 3 1 iter: 9 20:09:09 -5.34 -3.70 -547.308288 2 1 iter: 10 20:10:07 -5.40 -3.99 -547.307885 2 1 iter: 11 20:11:06 -5.67 -4.13 -547.308450 2 1 iter: 12 20:12:04 -5.93 -4.10 -547.308079 2 1 iter: 13 20:13:02 -6.39 -4.31 -547.307826 2 1 iter: 14 20:14:01 -6.72 -4.14 -547.308127 2 1 iter: 15 20:14:59 -7.01 -4.43 -547.308075 2 1 iter: 16 20:15:58 -6.91 -4.47 -547.307993 2 1 iter: 17 20:16:56 -6.89 -4.46 -547.308128 2 1 iter: 18 20:17:55 -7.05 -4.63 -547.308070 2 1 iter: 19 20:18:53 -7.26 -4.68 -547.307964 2 1 iter: 20 20:19:51 -7.28 -4.55 -547.308121 2 1 iter: 21 20:20:50 -7.38 -4.81 -547.308128 2 1 iter: 22 20:21:43 -7.64 -4.86 -547.308069 2 1 Converged after 22 iterations. Dipole moment: (-64.056657, -45.670985, -0.649453) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +434.703205 Potential: -601.936332 External: +0.000000 XC: -404.853228 Entropy (-ST): -1.526319 Local: +25.541445 -------------------------- Free energy: -548.071228 Extrapolated: -547.308069 Dipole-layer corrected work functions: 5.685024, 7.655410 eV Fermi level: -6.67022 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.78494 0.50600 0 338 -6.76653 0.48250 0 339 -6.63983 0.28308 0 340 -6.62759 0.26335 1 337 -6.77843 0.49794 1 338 -6.74746 0.45603 1 339 -6.68086 0.35106 1 340 -6.64171 0.28614 No gap Forces in eV/Ang: 0 O -0.00085 0.00238 -0.29887 1 O 0.00121 -0.00682 0.48080 2 O -0.45716 -0.00611 -0.66146 3 O 0.45768 -0.00607 -0.66126 4 O 0.00112 -0.00821 -0.01579 5 O 0.00843 0.06499 0.17748 6 O 0.00141 0.03883 -0.07897 7 O -0.00284 0.03751 -0.08035 8 O -0.00194 0.03476 -0.02857 9 O 0.00413 -0.00050 -0.01709 10 O 0.00823 -0.00396 0.01137 11 O -0.02589 -0.00371 -0.01700 12 O -0.01203 0.02619 -0.02465 13 O 0.02538 0.00728 -0.01765 14 O 0.00080 -0.00025 -0.36070 15 O 0.00142 -0.00297 0.53555 16 O -0.44766 -0.00059 -0.64968 17 O 0.44724 -0.00038 -0.64912 18 O 0.00249 -0.00164 -0.00076 19 O 0.01097 -0.01542 0.55729 20 O -0.04618 0.00053 -0.03889 21 O 0.04475 0.00129 -0.04223 22 O -0.00028 -0.00686 0.00431 23 O 0.00947 -0.00457 -0.00296 24 O -0.00817 -0.01879 -0.00885 25 O 0.00856 -0.01481 -0.00574 26 O -0.02202 -0.00438 -0.02027 27 O 0.03704 -0.00003 -0.00343 28 O -0.03064 0.04254 0.02016 29 O 0.00141 0.01498 -0.34433 30 O 0.00051 0.00231 0.52947 31 O -0.45721 0.00676 -0.66180 32 O 0.45788 0.00625 -0.66184 33 O 0.00152 -0.00195 0.01063 34 O 0.00447 0.07642 0.45305 35 O 0.00184 -0.02788 -0.07301 36 O -0.00313 -0.02751 -0.07317 37 O 0.01624 -0.02089 -0.03408 38 O -0.00522 -0.00214 -0.01776 39 O -0.02273 0.01552 0.02188 40 O 0.01983 0.00857 0.02587 41 O -0.02534 -0.00673 -0.04735 42 O 0.00609 -0.01225 0.01252 43 O -0.01174 -0.04497 0.00683 44 O 0.00047 -0.00039 1.48235 45 O 0.00027 -0.01613 1.41004 46 O 0.00001 0.01216 1.41128 47 Ru 0.00021 -0.00280 1.63172 48 Ru -0.00150 0.08565 -2.42178 49 Ru -0.00239 0.03391 0.01038 50 Ru -0.00330 0.12702 -0.30890 51 Ru -0.00932 0.02419 -0.00772 52 Ru -0.00234 0.00203 -0.01090 53 Ru 0.00844 -0.03313 0.00158 54 Ru 0.00818 0.01011 0.00706 55 Ru 0.00042 -0.00625 1.65162 56 Ru -0.00010 -0.00115 -2.38069 57 Ru -0.00527 -0.09342 0.34686 58 Ru -0.00358 -0.02923 -0.26652 59 Ru -0.00325 -0.00761 -0.01199 60 Ru -0.00228 0.00363 0.00578 61 Ru -0.00002 0.00681 1.64478 62 Ru -0.00107 -0.08224 -2.42028 63 Ru -0.00076 0.10023 0.30354 64 Ru -0.00065 -0.14323 -0.36682 65 Ru 0.00946 0.00577 0.01391 66 Ru -0.00376 0.00791 0.00936 67 Ru -0.01266 0.00004 0.01392 68 O -0.00966 0.00542 -0.00666 69 O 0.00716 0.00834 0.00193 70 Ti 0.00630 -0.03573 -0.05230 71 Ti -0.00134 -0.02049 0.03613 72 Ti 0.00488 0.00425 0.00625 73 O 0.00646 -0.00006 0.01472 74 O 0.00172 -0.00491 0.04301 75 H 0.02275 -0.00509 0.02449 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O O Ti Ti O Ti 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 3.196643 0.008418 20.132451 ( 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 -0.012211 -0.004215 23.380288 ( 0.0000, 0.0000, 0.0000) 9 O 3.204005 0.000724 22.791862 ( 0.0000, 0.0000, 0.0000) 10 O 1.235617 1.546767 21.420392 ( 0.0000, 0.0000, 0.0000) 11 O 5.161450 1.548025 21.413466 ( 0.0000, 0.0000, 0.0000) 12 O 0.014906 -0.030579 25.711891 ( 0.0000, 0.0000, 0.0000) 13 O 4.444404 1.529553 24.759714 ( 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 3.195500 3.115130 20.173070 ( 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 -0.010962 3.044374 23.410087 ( 0.0000, 0.0000, 0.0000) 23 O 3.201152 3.097825 22.553443 ( 0.0000, 0.0000, 0.0000) 24 O 1.225741 4.671804 21.445265 ( 0.0000, 0.0000, 0.0000) 25 O 5.168802 4.671643 21.442240 ( 0.0000, 0.0000, 0.0000) 26 O 0.020652 2.974526 26.035490 ( 0.0000, 0.0000, 0.0000) 27 O 4.513323 4.695119 24.904787 ( 0.0000, 0.0000, 0.0000) 28 O 1.898057 4.662621 24.785426 ( 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 3.196795 6.214879 20.169066 ( 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 -0.006675 6.400870 23.340742 ( 0.0000, 0.0000, 0.0000) 38 O 3.199932 6.241782 22.558898 ( 0.0000, 0.0000, 0.0000) 39 O 1.252828 7.798466 21.391695 ( 0.0000, 0.0000, 0.0000) 40 O 5.142783 7.799660 21.387449 ( 0.0000, 0.0000, 0.0000) 41 O 0.050625 6.262211 26.099345 ( 0.0000, 0.0000, 0.0000) 42 O 4.438140 7.763790 24.785704 ( 0.0000, 0.0000, 0.0000) 43 O 1.963955 7.787203 24.718986 ( 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 -0.000053 -0.000688 21.402146 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198553 1.506251 21.474184 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200405 -0.007390 24.995637 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006253 1.528641 24.679911 ( 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 -0.000356 3.109955 21.451628 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197055 4.669260 21.452067 ( 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 -0.001223 6.241736 21.447998 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197695 7.825649 21.465966 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.005545 7.757049 24.665519 ( 0.0000, 0.0000, 0.0000) 68 O 3.180109 -0.001641 26.670715 ( 0.0000, 0.0000, 0.0000) 69 O 1.959773 1.532391 24.735970 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.179840 6.165895 25.193727 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.201867 3.153030 25.213671 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007802 4.462770 25.068785 ( 0.0000, 0.0000, 0.0000) 73 O 3.164306 3.012295 26.846096 ( 0.0000, 0.0000, 0.0000) 74 O 2.913327 6.323879 26.824815 ( 0.0000, 0.0000, 0.0000) 75 H 0.860691 6.362975 26.661173 ( 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 20:23:54 -3.55 +inf -547.309053 3 1 iter: 2 20:24:52 -4.30 -3.59 -547.310576 3 1 iter: 3 20:25:50 -4.81 -3.36 -547.314974 3 1 iter: 4 20:26:49 -5.13 -3.32 -547.308601 3 1 iter: 5 20:27:47 -5.60 -3.88 -547.309117 2 1 iter: 6 20:28:45 -5.64 -3.95 -547.308586 2 1 iter: 7 20:29:44 -5.75 -4.18 -547.308546 2 1 iter: 8 20:30:42 -6.07 -4.26 -547.308565 2 1 iter: 9 20:31:40 -6.21 -4.19 -547.308870 2 1 iter: 10 20:32:39 -6.19 -4.11 -547.308222 2 1 iter: 11 20:33:37 -6.41 -4.00 -547.308911 2 1 iter: 12 20:34:36 -6.79 -4.27 -547.308600 2 1 iter: 13 20:35:34 -7.17 -4.71 -547.308626 2 1 iter: 14 20:36:32 -7.35 -4.80 -547.308636 2 1 iter: 15 20:37:31 -7.40 -4.83 -547.308600 2 1 Converged after 15 iterations. Dipole moment: (-63.999511, -45.732540, -0.647349) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +434.781494 Potential: -602.005439 External: +0.000000 XC: -404.862098 Entropy (-ST): -1.526196 Local: +25.540541 -------------------------- Free energy: -548.071698 Extrapolated: -547.308600 Dipole-layer corrected work functions: 5.684828, 7.648830 eV Fermi level: -6.66683 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.78132 0.50571 0 338 -6.76325 0.48264 0 339 -6.63638 0.28297 0 340 -6.62412 0.26321 1 337 -6.77540 0.49838 1 338 -6.74418 0.45618 1 339 -6.67756 0.35120 1 340 -6.63831 0.28612 No gap Forces in eV/Ang: 0 O -0.00083 0.00242 -0.29851 1 O 0.00110 -0.00625 0.48095 2 O -0.45719 -0.00613 -0.66090 3 O 0.45768 -0.00609 -0.66072 4 O 0.00008 -0.00332 -0.00536 5 O 0.00755 0.06482 0.17527 6 O 0.00202 0.03864 -0.07816 7 O -0.00329 0.03737 -0.07923 8 O -0.00506 0.01534 -0.01517 9 O 0.00234 -0.00142 -0.01055 10 O 0.00589 -0.00064 0.00799 11 O -0.01557 0.00091 -0.00790 12 O -0.00827 0.00507 -0.01475 13 O 0.00557 0.00405 -0.01849 14 O 0.00082 -0.00053 -0.36050 15 O 0.00134 -0.00263 0.53557 16 O -0.44766 -0.00054 -0.64896 17 O 0.44730 -0.00035 -0.64841 18 O 0.00101 0.00019 -0.00068 19 O 0.01054 -0.01890 0.55291 20 O -0.04668 0.00034 -0.03788 21 O 0.04531 0.00125 -0.04118 22 O 0.00207 0.00650 0.00141 23 O 0.00420 0.00206 -0.00508 24 O -0.00319 -0.00640 -0.00618 25 O 0.00322 -0.00315 -0.00387 26 O -0.02157 0.00579 -0.01987 27 O 0.00766 -0.00183 0.01529 28 O -0.01080 0.00970 0.01193 29 O 0.00136 0.01456 -0.34405 30 O 0.00037 0.00225 0.53023 31 O -0.45715 0.00671 -0.66114 32 O 0.45783 0.00623 -0.66119 33 O 0.00017 -0.00129 0.00506 34 O 0.00479 0.07639 0.45846 35 O 0.00223 -0.02891 -0.07315 36 O -0.00342 -0.02878 -0.07322 37 O 0.00807 -0.00949 0.00075 38 O -0.00294 0.00034 -0.00632 39 O -0.01076 0.01124 0.00603 40 O 0.00833 0.00481 0.01033 41 O 0.02118 -0.01392 -0.05309 42 O -0.00346 -0.01812 0.00994 43 O 0.00308 -0.02050 -0.00204 44 O 0.00047 -0.00030 1.48267 45 O 0.00030 -0.01576 1.41002 46 O -0.00002 0.01221 1.41148 47 Ru 0.00019 -0.00275 1.63288 48 Ru -0.00150 0.08573 -2.42003 49 Ru -0.00194 0.03019 0.00266 50 Ru -0.00319 0.12760 -0.31118 51 Ru -0.00603 0.01702 -0.00249 52 Ru -0.00360 -0.00086 -0.00732 53 Ru 0.00243 -0.01726 -0.00808 54 Ru 0.00772 0.00783 -0.00622 55 Ru 0.00042 -0.00626 1.65287 56 Ru -0.00012 -0.00134 -2.37879 57 Ru -0.00500 -0.09459 0.34353 58 Ru -0.00360 -0.02674 -0.26685 59 Ru -0.00312 -0.00788 -0.00673 60 Ru -0.00110 -0.00368 0.00179 61 Ru -0.00005 0.00673 1.64570 62 Ru -0.00104 -0.08248 -2.41860 63 Ru -0.00037 0.10082 0.30706 64 Ru -0.00053 -0.14488 -0.36645 65 Ru 0.00511 0.00050 -0.00811 66 Ru -0.00267 0.00610 0.00032 67 Ru -0.00266 -0.00173 -0.01289 68 O -0.00110 0.00859 -0.00540 69 O 0.00691 0.00003 0.00248 70 Ti -0.00044 -0.01652 -0.01177 71 Ti 0.00008 -0.01473 0.02254 72 Ti 0.00154 -0.00155 -0.00025 73 O 0.00496 -0.01066 0.02016 74 O -0.01945 0.00562 0.01978 75 H 0.00197 -0.00551 -0.00537 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti OTi O Ti 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 3.196637 0.008502 20.132338 ( 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 -0.012382 -0.004250 23.380080 ( 0.0000, 0.0000, 0.0000) 9 O 3.204012 0.000660 22.791565 ( 0.0000, 0.0000, 0.0000) 10 O 1.235639 1.546814 21.420734 ( 0.0000, 0.0000, 0.0000) 11 O 5.161226 1.548058 21.413606 ( 0.0000, 0.0000, 0.0000) 12 O 0.014660 -0.030533 25.711433 ( 0.0000, 0.0000, 0.0000) 13 O 4.444483 1.529742 24.759127 ( 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 3.195516 3.115172 20.173107 ( 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 -0.010884 3.044557 23.410168 ( 0.0000, 0.0000, 0.0000) 23 O 3.201212 3.097934 22.553292 ( 0.0000, 0.0000, 0.0000) 24 O 1.225536 4.671874 21.445174 ( 0.0000, 0.0000, 0.0000) 25 O 5.168964 4.671723 21.442187 ( 0.0000, 0.0000, 0.0000) 26 O 0.019973 2.974539 26.034760 ( 0.0000, 0.0000, 0.0000) 27 O 4.513353 4.695298 24.905186 ( 0.0000, 0.0000, 0.0000) 28 O 1.897923 4.662789 24.785741 ( 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 3.196781 6.214745 20.169217 ( 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 -0.006317 6.400489 23.340394 ( 0.0000, 0.0000, 0.0000) 38 O 3.199854 6.241808 22.558934 ( 0.0000, 0.0000, 0.0000) 39 O 1.252727 7.798774 21.391597 ( 0.0000, 0.0000, 0.0000) 40 O 5.142828 7.799888 21.387426 ( 0.0000, 0.0000, 0.0000) 41 O 0.051503 6.262067 26.098348 ( 0.0000, 0.0000, 0.0000) 42 O 4.438120 7.763394 24.786065 ( 0.0000, 0.0000, 0.0000) 43 O 1.964001 7.786830 24.718687 ( 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 -0.000183 -0.000394 21.402043 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198525 1.506351 21.473987 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200425 -0.007746 24.995472 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006314 1.528630 24.679809 ( 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 -0.000375 3.109935 21.451654 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196981 4.669328 21.452210 ( 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 -0.001131 6.241895 21.448113 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197637 7.825673 21.465888 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.005490 7.756844 24.665499 ( 0.0000, 0.0000, 0.0000) 68 O 3.180246 -0.001234 26.670616 ( 0.0000, 0.0000, 0.0000) 69 O 1.959744 1.532300 24.735963 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.179709 6.165370 25.193873 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.201891 3.152773 25.214470 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.007819 4.462849 25.068596 ( 0.0000, 0.0000, 0.0000) 73 O 3.164756 3.011980 26.846839 ( 0.0000, 0.0000, 0.0000) 74 O 2.912861 6.324121 26.825116 ( 0.0000, 0.0000, 0.0000) 75 H 0.861519 6.362720 26.660584 ( 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 20:39:33 -4.56 +inf -547.315616 3 1 iter: 2 20:40:26 -4.14 -3.37 -547.405669 3 1 iter: 3 20:41:19 -4.30 -2.58 -547.317596 3 1 iter: 4 20:42:16 -4.78 -3.17 -547.309028 3 1 iter: 5 20:43:16 -5.56 -4.27 -547.309068 2 1 iter: 6 20:44:16 -5.97 -4.48 -547.308955 2 1 iter: 7 20:45:17 -6.30 -4.58 -547.308874 2 1 iter: 8 20:46:18 -6.62 -4.72 -547.308934 2 1 iter: 9 20:47:18 -7.10 -4.67 -547.308865 2 1 iter: 10 20:48:19 -7.23 -4.83 -547.308894 2 1 iter: 11 20:49:20 -7.37 -4.78 -547.308983 2 1 iter: 12 20:50:21 -7.53 -4.67 -547.308867 2 1 Converged after 12 iterations. Dipole moment: (-64.001851, -45.764840, -0.647080) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +434.861441 Potential: -602.072443 External: +0.000000 XC: -404.873865 Entropy (-ST): -1.526096 Local: +25.539048 -------------------------- Free energy: -548.071915 Extrapolated: -547.308867 Dipole-layer corrected work functions: 5.684976, 7.648160 eV Fermi level: -6.66657 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.78099 0.50564 0 338 -6.76290 0.48252 0 339 -6.63617 0.28305 0 340 -6.62376 0.26305 1 337 -6.77516 0.49841 1 338 -6.74391 0.45617 1 339 -6.67728 0.35118 1 340 -6.63797 0.28600 No gap Forces in eV/Ang: 0 O -0.00083 0.00286 -0.29929 1 O 0.00108 -0.00616 0.47999 2 O -0.45714 -0.00609 -0.66118 3 O 0.45763 -0.00606 -0.66098 4 O -0.00012 -0.00499 -0.00577 5 O 0.00739 0.06689 0.17582 6 O 0.00218 0.03875 -0.07846 7 O -0.00353 0.03751 -0.07960 8 O -0.00486 0.01713 -0.01538 9 O 0.00202 -0.00200 -0.01017 10 O 0.00577 -0.00038 0.00770 11 O -0.01512 0.00169 -0.00996 12 O -0.00753 0.00643 -0.01427 13 O 0.00683 0.00494 -0.01815 14 O 0.00083 -0.00066 -0.36131 15 O 0.00132 -0.00266 0.53501 16 O -0.44765 -0.00058 -0.64925 17 O 0.44729 -0.00039 -0.64870 18 O 0.00079 -0.00054 -0.00119 19 O 0.01064 -0.01939 0.55497 20 O -0.04646 0.00034 -0.03810 21 O 0.04506 0.00117 -0.04144 22 O 0.00216 0.00385 0.00042 23 O 0.00406 0.00079 -0.00277 24 O -0.00017 -0.00845 -0.00702 25 O 0.00074 -0.00464 -0.00305 26 O -0.01913 0.00213 -0.01297 27 O 0.00561 0.00046 0.01019 28 O -0.00473 0.00915 0.01102 29 O 0.00131 0.01453 -0.34420 30 O 0.00036 0.00227 0.52988 31 O -0.45712 0.00674 -0.66146 32 O 0.45780 0.00625 -0.66151 33 O 0.00008 -0.00058 0.00476 34 O 0.00459 0.07696 0.45556 35 O 0.00209 -0.02894 -0.07305 36 O -0.00331 -0.02876 -0.07320 37 O 0.00518 -0.01071 -0.00082 38 O -0.00188 0.00013 -0.00510 39 O -0.01330 0.00970 0.00775 40 O 0.01088 0.00291 0.01299 41 O 0.01362 -0.01021 -0.02603 42 O -0.00299 -0.01852 0.00993 43 O 0.00246 -0.01728 -0.00069 44 O 0.00046 -0.00032 1.48206 45 O 0.00030 -0.01565 1.40950 46 O -0.00001 0.01212 1.41089 47 Ru 0.00018 -0.00272 1.63232 48 Ru -0.00151 0.08568 -2.42128 49 Ru -0.00180 0.02986 0.00250 50 Ru -0.00320 0.12751 -0.31164 51 Ru -0.00365 0.01041 0.00162 52 Ru -0.00355 0.00096 -0.00171 53 Ru 0.00636 -0.01208 -0.00377 54 Ru 0.00245 0.00416 -0.01014 55 Ru 0.00042 -0.00624 1.65232 56 Ru -0.00012 -0.00137 -2.38011 57 Ru -0.00480 -0.09431 0.34384 58 Ru -0.00369 -0.02594 -0.26653 59 Ru -0.00442 -0.00339 -0.00801 60 Ru 0.00173 -0.00232 -0.00062 61 Ru -0.00007 0.00669 1.64494 62 Ru -0.00102 -0.08243 -2.41999 63 Ru -0.00014 0.10043 0.30694 64 Ru -0.00047 -0.14571 -0.36713 65 Ru 0.00189 0.00161 -0.00826 66 Ru -0.00137 0.00422 0.00215 67 Ru -0.00448 0.00808 -0.01931 68 O -0.00227 0.00586 -0.00798 69 O 0.00656 0.00386 0.00369 70 Ti 0.00487 -0.00893 -0.00804 71 Ti 0.00029 -0.01709 0.02187 72 Ti -0.00387 -0.00136 -0.00917 73 O 0.00257 -0.00809 0.02163 74 O -0.00381 0.00630 0.01659 75 H 0.00398 -0.00641 -0.01311 Writing to Ti-BCD-OH1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.325 4.324 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 476.537 476.537 1.0% | Hamiltonian: 20.742 0.006 0.0% | Atomic: 2.724 0.032 0.0% | XC Correction: 2.692 2.692 0.0% | Calculate atomic Hamiltonians: 0.331 0.331 0.0% | Communicate: 8.743 8.743 0.0% | Hartree integrate/restrict: 0.135 0.135 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.246 2.079 0.0% | Communicate bwd 0: 0.571 0.571 0.0% | Communicate bwd 1: 0.627 0.627 0.0% | Communicate fwd 0: 0.555 0.555 0.0% | Communicate fwd 1: 0.674 0.674 0.0% | fft: 0.350 0.350 0.0% | fft2: 0.390 0.390 0.0% | XC 3D grid: 3.534 3.534 0.0% | vbar: 0.023 0.023 0.0% | LCAO initialization: 59.898 7.033 0.0% | LCAO eigensolver: 29.237 0.028 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 11.084 11.084 0.0% | Orbital Layouts: 18.055 18.055 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.068 0.068 0.0% | LCAO to grid: 19.010 19.010 0.0% | Set positions (LCAO WFS): 4.618 3.734 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: 0.464 0.464 0.0% | mktci: 0.412 0.412 0.0% | Redistribute: 0.049 0.049 0.0% | SCF-cycle: 43367.281 1.654 0.0% | Davidson: 42627.202 6913.284 15.1% |-----| Apply hamiltonian: 912.838 912.838 2.0% || Subspace diag: 6540.499 0.441 0.0% | calc_h_matrix: 2415.080 1662.858 3.6% || Apply hamiltonian: 752.222 752.222 1.6% || diagonalize: 340.953 340.953 0.7% | rotate_psi: 3784.024 3784.024 8.3% |--| calc. matrices: 17173.440 12104.999 26.4% |----------| Apply hamiltonian: 5068.441 5068.441 11.1% |---| diagonalize: 3478.749 3478.749 7.6% |--| rotate_psi: 7608.393 7608.393 16.6% |------| Density: 92.933 0.025 0.0% | Atomic density matrices: 11.038 11.038 0.0% | Mix: 3.336 3.336 0.0% | Multipole moments: 0.545 0.545 0.0% | Pseudo density: 77.989 77.971 0.2% | Symmetrize density: 0.019 0.019 0.0% | Hamiltonian: 429.740 0.122 0.0% | Atomic: 56.727 0.697 0.0% | XC Correction: 56.030 56.030 0.1% | Calculate atomic Hamiltonians: 7.024 7.024 0.0% | Communicate: 182.087 182.087 0.4% | Hartree integrate/restrict: 2.939 2.939 0.0% | Poisson: 108.025 42.990 0.1% | Communicate bwd 0: 11.921 11.921 0.0% | Communicate bwd 1: 12.764 12.764 0.0% | Communicate fwd 0: 11.221 11.221 0.0% | Communicate fwd 1: 13.720 13.720 0.0% | fft: 7.303 7.303 0.0% | fft2: 8.107 8.107 0.0% | XC 3D grid: 72.311 72.311 0.2% | vbar: 0.504 0.504 0.0% | Orthonormalize: 215.752 0.032 0.0% | calc_s_matrix: 36.930 36.930 0.1% | inverse-cholesky: 92.944 92.944 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 85.840 85.840 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1878.901 1878.901 4.1% |-| ------------------------------------------------------------------- Total: 45807.734 100.0% Memory usage: 512.96 MiB Date: Tue Aug 22 20:50:35 2023