___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node246.cluster Date: Thu Sep 7 01:09:20 2023 Arch: x86_64 Pid: 263213 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: 83.74 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 OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197641 -0.007425 20.157844 ( 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 -0.002026 0.122065 23.305743 ( 0.0000, 0.0000, 0.0000) 9 O 3.195333 0.025789 22.726011 ( 0.0000, 0.0000, 0.0000) 10 O 1.247881 1.552208 21.364746 ( 0.0000, 0.0000, 0.0000) 11 O 5.145979 1.552193 21.364552 ( 0.0000, 0.0000, 0.0000) 12 O -0.005462 0.013288 25.831278 ( 0.0000, 0.0000, 0.0000) 13 O 4.417002 1.525060 24.763256 ( 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 3.197207 3.120008 20.170348 ( 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 -0.001892 3.011013 23.339255 ( 0.0000, 0.0000, 0.0000) 23 O 3.196936 3.097666 22.547413 ( 0.0000, 0.0000, 0.0000) 24 O 1.226969 4.669428 21.436856 ( 0.0000, 0.0000, 0.0000) 25 O 5.167029 4.669652 21.436121 ( 0.0000, 0.0000, 0.0000) 26 O -0.005177 3.045997 25.790766 ( 0.0000, 0.0000, 0.0000) 27 O 4.441924 4.702362 24.717650 ( 0.0000, 0.0000, 0.0000) 28 O 1.951325 4.701011 24.713851 ( 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 3.197141 6.220309 20.169949 ( 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 -0.001352 6.211785 23.422525 ( 0.0000, 0.0000, 0.0000) 38 O 3.197035 6.215780 22.740793 ( 0.0000, 0.0000, 0.0000) 39 O 1.244518 7.759718 21.430749 ( 0.0000, 0.0000, 0.0000) 40 O 5.149495 7.759588 21.430449 ( 0.0000, 0.0000, 0.0000) 41 O 0.001828 6.233686 25.969431 ( 0.0000, 0.0000, 0.0000) 42 O 4.435115 7.794457 24.580899 ( 0.0000, 0.0000, 0.0000) 43 O 1.956824 7.795854 24.579997 ( 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 -0.000760 0.004759 21.419830 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196883 1.540752 21.440731 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194961 0.025235 24.921707 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003096 1.505863 24.700042 ( 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 -0.000823 3.094502 21.439677 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196836 4.675746 21.457473 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196151 3.158114 25.188326 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000679 6.220054 21.445326 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196984 7.781288 21.473861 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196250 6.222033 24.858483 ( 0.0000, 0.0000, 0.0000) 69 O 3.190697 6.357776 26.533974 ( 0.0000, 0.0000, 0.0000) 70 O 3.185958 3.178201 26.828401 ( 0.0000, 0.0000, 0.0000) 71 O 3.196061 -0.161951 26.590649 ( 0.0000, 0.0000, 0.0000) 72 O 1.971840 1.525184 24.763313 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000931 7.678403 24.864110 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000556 4.734857 24.865299 ( 0.0000, 0.0000, 0.0000) 75 H 0.701828 6.233686 26.669431 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:11:29 +0.48 +inf -746.666484 2 1 iter: 2 01:12:34 +2.12 -1.01 -2146.704966 36 1 iter: 3 01:13:38 +0.24 -0.60 -606.875124 38 1 iter: 4 01:14:43 +0.99 -1.09 -593.287022 36 1 iter: 5 01:15:47 +0.93 -1.17 -591.771163 37 1 iter: 6 01:16:51 +0.70 -1.22 -628.962230 37 1 iter: 7 01:17:55 +0.04 -1.16 -566.585590 34 1 iter: 8 01:18:59 -0.69 -1.33 -636.804854 4 1 iter: 9 01:20:03 -0.47 -1.20 -551.010065 37 1 iter: 10 01:21:07 -0.44 -1.44 -549.618833 4 1 iter: 11 01:22:11 -0.72 -1.47 -547.231958 3 1 iter: 12 01:23:15 -0.94 -1.53 -546.801248 3 1 iter: 13 01:24:20 -1.04 -1.57 -547.472604 36 1 iter: 14 01:25:23 -1.14 -1.62 -579.880614 4 1 iter: 15 01:26:27 -1.25 -1.33 -549.549434 33 1 iter: 16 01:27:31 -1.56 -1.66 -546.816334 4 1 iter: 17 01:28:29 -1.68 -1.75 -546.912542 4 1 iter: 18 01:29:23 -1.80 -1.81 -546.270936 4 1 iter: 19 01:30:18 -1.75 -2.01 -546.239437 4 1 iter: 20 01:31:24 -1.58 -2.10 -548.251251 3 1 iter: 21 01:32:31 -1.75 -1.92 -546.653197 3 1 iter: 22 01:33:37 -1.60 -2.10 -546.494545 4 1 iter: 23 01:34:40 -1.69 -2.24 -546.477137 3 1 iter: 24 01:35:44 -1.80 -2.29 -546.295075 3 1 iter: 25 01:36:48 -2.02 -2.40 -546.197874 3 1 iter: 26 01:37:52 -2.23 -2.54 -546.275686 3 1 iter: 27 01:38:56 -2.55 -2.49 -546.166083 3 1 iter: 28 01:40:00 -2.81 -2.68 -546.174633 3 1 iter: 29 01:41:04 -3.02 -2.70 -546.186965 3 1 iter: 30 01:42:08 -3.25 -2.77 -546.176539 3 1 iter: 31 01:43:12 -3.47 -2.86 -546.183171 3 1 iter: 32 01:44:16 -3.66 -2.68 -546.178394 3 1 iter: 33 01:45:20 -3.99 -3.02 -546.168371 2 1 iter: 34 01:46:24 -4.08 -3.16 -546.154187 3 1 iter: 35 01:47:28 -4.48 -3.18 -546.164217 3 1 iter: 36 01:48:32 -4.69 -3.30 -546.160471 3 1 iter: 37 01:49:36 -4.90 -3.40 -546.156062 2 1 iter: 38 01:50:40 -5.24 -3.33 -546.157392 2 1 iter: 39 01:51:44 -5.32 -3.45 -546.158548 2 1 iter: 40 01:52:48 -5.39 -3.60 -546.158218 2 1 iter: 41 01:53:51 -5.49 -3.64 -546.159973 2 1 iter: 42 01:54:55 -5.90 -3.80 -546.157921 2 1 iter: 43 01:55:59 -5.83 -3.80 -546.158740 2 1 iter: 44 01:57:02 -5.91 -3.82 -546.160600 2 1 iter: 45 01:58:06 -6.02 -3.86 -546.158153 2 1 iter: 46 01:59:10 -6.32 -4.09 -546.158831 2 1 iter: 47 02:00:14 -6.48 -4.20 -546.159184 2 1 iter: 48 02:01:18 -6.57 -4.21 -546.158312 2 1 iter: 49 02:02:22 -6.68 -4.32 -546.158694 2 1 iter: 50 02:03:22 -7.03 -4.21 -546.159120 2 1 iter: 51 02:04:17 -7.46 -4.35 -546.158701 2 1 Converged after 51 iterations. Dipole moment: (-59.387706, -46.573357, -0.255605) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +447.983287 Potential: -612.014175 External: +0.000000 XC: -406.616701 Entropy (-ST): -1.750608 Local: +25.364192 -------------------------- Free energy: -547.034005 Extrapolated: -546.158701 Dipole-layer corrected work functions: 5.686883, 6.462366 eV Fermi level: -6.07462 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.17956 0.49377 0 338 -6.11075 0.39290 0 339 -6.09936 0.37434 0 340 -6.03243 0.26403 1 337 -6.14987 0.45315 1 338 -6.11749 0.40371 1 339 -6.07162 0.32832 1 340 -6.04333 0.28159 No gap Forces in eV/Ang: 0 O 0.00071 0.00726 -0.33692 1 O -0.00036 0.01716 0.48836 2 O -0.46018 -0.00619 -0.65468 3 O 0.46038 -0.00635 -0.65461 4 O -0.00205 0.00605 0.01819 5 O -0.00130 -0.11933 0.33543 6 O -0.02998 0.00435 -0.03549 7 O 0.03012 0.00374 -0.03525 8 O 0.00016 -0.31652 0.27091 9 O -0.00396 -0.02962 0.10715 10 O -0.03221 0.01084 0.01988 11 O 0.02543 0.01123 0.02459 12 O 0.04403 -1.25498 0.06966 13 O 0.00054 0.12094 0.04970 14 O 0.00065 0.00121 -0.33081 15 O -0.00010 -0.00472 0.50828 16 O -0.46048 0.00489 -0.65723 17 O 0.46039 0.00474 -0.65715 18 O 0.00085 -0.01105 0.03071 19 O -0.00056 0.09339 0.30555 20 O -0.03321 0.00654 -0.04506 21 O 0.03341 0.00645 -0.04592 22 O 0.01169 0.29820 0.30580 23 O 0.00365 0.01668 0.06927 24 O -0.00385 0.00512 0.01839 25 O 0.00469 0.00299 0.02230 26 O 0.03889 1.14980 0.11086 27 O 0.51249 -0.00016 0.23232 28 O -0.54356 -0.03170 0.33044 29 O -0.00159 -0.00771 -0.38793 30 O 0.00020 -0.00754 0.48571 31 O -0.45949 -0.00071 -0.66630 32 O 0.45938 -0.00066 -0.66697 33 O -0.00203 0.00398 -0.00720 34 O 0.00598 0.01846 0.55609 35 O 0.01116 -0.00146 -0.07621 36 O -0.01087 -0.00089 -0.07682 37 O -0.02788 0.06522 0.98416 38 O -0.00516 -0.00850 0.19649 39 O -0.03252 0.01030 0.01915 40 O 0.03064 0.00989 0.01371 41 O 0.68144 -0.33992 4.19193 42 O 0.58407 -0.06509 0.19460 43 O -0.62643 -0.06698 0.26150 44 O 0.00013 -0.00993 1.43552 45 O -0.00013 0.00326 1.40213 46 O 0.00035 0.00397 1.42728 47 Ru -0.00034 -0.00528 1.64379 48 Ru -0.00011 0.04226 -2.38715 49 Ru 0.00068 -0.09339 0.26292 50 Ru 0.00001 0.05495 -0.37697 51 Ru 0.00255 0.00399 -0.08863 52 Ru 0.00337 0.03990 -0.04261 53 Ru 0.03732 0.41511 -0.43486 54 Ru -0.01287 0.02779 -0.91526 55 Ru -0.00009 0.00232 1.64028 56 Ru -0.00022 -0.03601 -2.37637 57 Ru -0.00041 0.01616 0.27621 58 Ru -0.00098 0.01559 -0.25290 59 Ru -0.00146 0.01022 -0.09051 60 Ru -0.00160 -0.01037 -0.04239 61 Ti 0.02396 -0.29189 -0.13655 62 Ru 0.00038 0.00422 1.67611 63 Ru -0.00016 -0.00487 -2.40431 64 Ru -0.00122 0.06714 0.35446 65 Ru -0.00028 -0.08375 -0.30892 66 Ru -0.02584 -0.00262 -0.46321 67 Ru -0.00405 -0.01143 -0.04385 68 Ru 0.21827 0.13516 -1.60603 69 O -0.19729 0.06647 1.07396 70 O -0.01764 0.02511 0.10917 71 O -0.00989 -0.13172 0.33270 72 O 0.00671 0.12075 0.04384 73 Ti -0.21797 4.02641 -2.64844 74 Ti -0.19801 -3.88210 -2.47158 75 H -0.29235 -0.01947 0.04750 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197624 -0.007375 20.157994 ( 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 -0.002025 0.119441 23.307989 ( 0.0000, 0.0000, 0.0000) 9 O 3.195300 0.025544 22.726900 ( 0.0000, 0.0000, 0.0000) 10 O 1.247614 1.552298 21.364911 ( 0.0000, 0.0000, 0.0000) 11 O 5.146190 1.552286 21.364756 ( 0.0000, 0.0000, 0.0000) 12 O -0.005097 0.002882 25.831856 ( 0.0000, 0.0000, 0.0000) 13 O 4.417007 1.526063 24.763668 ( 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 3.197214 3.119916 20.170603 ( 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 -0.001795 3.013486 23.341791 ( 0.0000, 0.0000, 0.0000) 23 O 3.196967 3.097805 22.547987 ( 0.0000, 0.0000, 0.0000) 24 O 1.226937 4.669470 21.437009 ( 0.0000, 0.0000, 0.0000) 25 O 5.167068 4.669677 21.436306 ( 0.0000, 0.0000, 0.0000) 26 O -0.004854 3.055531 25.791685 ( 0.0000, 0.0000, 0.0000) 27 O 4.446173 4.702360 24.719576 ( 0.0000, 0.0000, 0.0000) 28 O 1.946818 4.700748 24.716591 ( 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 3.197124 6.220342 20.169889 ( 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 -0.001584 6.212326 23.430685 ( 0.0000, 0.0000, 0.0000) 38 O 3.196992 6.215709 22.742422 ( 0.0000, 0.0000, 0.0000) 39 O 1.244249 7.759803 21.430908 ( 0.0000, 0.0000, 0.0000) 40 O 5.149749 7.759670 21.430563 ( 0.0000, 0.0000, 0.0000) 41 O 0.007478 6.230868 26.004188 ( 0.0000, 0.0000, 0.0000) 42 O 4.439957 7.793918 24.582512 ( 0.0000, 0.0000, 0.0000) 43 O 1.951630 7.795298 24.582165 ( 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 -0.000739 0.004793 21.419095 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196911 1.541082 21.440377 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195270 0.028677 24.918102 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003202 1.506094 24.692453 ( 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 -0.000835 3.094587 21.438927 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196823 4.675660 21.457121 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196350 3.155694 25.187194 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000893 6.220032 21.441486 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196950 7.781193 21.473498 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198060 6.223154 24.845167 ( 0.0000, 0.0000, 0.0000) 69 O 3.189061 6.358327 26.542878 ( 0.0000, 0.0000, 0.0000) 70 O 3.185812 3.178409 26.829306 ( 0.0000, 0.0000, 0.0000) 71 O 3.195979 -0.163043 26.593407 ( 0.0000, 0.0000, 0.0000) 72 O 1.971896 1.526185 24.763676 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002738 7.711788 24.842151 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002198 4.702669 24.844806 ( 0.0000, 0.0000, 0.0000) 75 H 0.699404 6.233525 26.669825 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:06:48 -1.72 +inf -546.686475 4 1 iter: 2 02:07:55 -2.59 -2.75 -547.058161 4 1 iter: 3 02:08:59 -3.06 -2.31 -546.918187 3 1 iter: 4 02:10:03 -3.50 -2.31 -546.668715 3 1 iter: 5 02:11:07 -3.80 -3.01 -546.635591 3 1 iter: 6 02:12:10 -3.69 -3.03 -546.628649 3 1 iter: 7 02:13:14 -3.97 -3.20 -546.626810 3 1 iter: 8 02:14:18 -4.31 -3.01 -546.631194 2 1 iter: 9 02:15:22 -4.46 -3.29 -546.627284 3 1 iter: 10 02:16:26 -4.58 -3.21 -546.626223 3 1 iter: 11 02:17:30 -4.49 -3.46 -546.629981 3 1 iter: 12 02:18:33 -4.94 -3.66 -546.633452 2 1 iter: 13 02:19:37 -5.39 -3.52 -546.626079 2 1 iter: 14 02:20:42 -5.57 -3.57 -546.630127 2 1 iter: 15 02:21:52 -5.55 -3.84 -546.630944 2 1 iter: 16 02:22:55 -5.74 -3.82 -546.629741 3 1 iter: 17 02:23:59 -5.98 -3.91 -546.629578 2 1 iter: 18 02:25:03 -6.05 -4.11 -546.632023 2 1 iter: 19 02:26:08 -6.27 -3.73 -546.628555 2 1 iter: 20 02:27:12 -6.53 -4.18 -546.629474 2 1 iter: 21 02:28:16 -6.30 -4.26 -546.630238 2 1 iter: 22 02:29:20 -6.54 -4.15 -546.628939 2 1 iter: 23 02:30:23 -6.65 -4.32 -546.628775 2 1 iter: 24 02:31:27 -6.93 -4.33 -546.629442 2 1 iter: 25 02:32:31 -6.95 -4.50 -546.628873 2 1 iter: 26 02:33:32 -7.04 -4.62 -546.628701 2 1 iter: 27 02:34:26 -7.14 -4.42 -546.629371 2 1 iter: 28 02:35:21 -7.23 -4.70 -546.628803 2 1 iter: 29 02:36:23 -7.74 -4.63 -546.628876 2 1 Converged after 29 iterations. Dipole moment: (-59.577283, -45.777273, -0.314849) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.091475 Potential: -608.387662 External: +0.000000 XC: -405.969957 Entropy (-ST): -1.747398 Local: +25.510967 -------------------------- Free energy: -547.502575 Extrapolated: -546.628876 Dipole-layer corrected work functions: 5.687353, 6.642577 eV Fermi level: -6.16496 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.26998 0.49387 0 338 -6.20155 0.39363 0 339 -6.19712 0.38648 0 340 -6.11943 0.25873 1 337 -6.23498 0.44548 1 338 -6.20822 0.40432 1 339 -6.16183 0.32810 1 340 -6.13937 0.29091 No gap Forces in eV/Ang: 0 O 0.00083 0.01185 -0.34611 1 O -0.00017 0.01752 0.49459 2 O -0.45881 -0.00628 -0.65663 3 O 0.45888 -0.00637 -0.65655 4 O -0.00133 0.00285 0.01709 5 O -0.00145 -0.11496 0.33449 6 O -0.02956 0.00386 -0.03539 7 O 0.02951 0.00332 -0.03509 8 O -0.00227 -0.38498 0.25261 9 O -0.00141 -0.02170 0.10022 10 O -0.03852 0.00871 0.03776 11 O 0.03404 0.00871 0.04200 12 O 0.04770 -0.89655 0.02374 13 O 0.09216 0.10486 0.01512 14 O 0.00071 -0.00251 -0.34095 15 O 0.00005 -0.00487 0.51537 16 O -0.45870 0.00548 -0.65921 17 O 0.45857 0.00521 -0.65930 18 O 0.00121 -0.00794 0.02602 19 O -0.00103 0.09455 0.30994 20 O -0.03118 0.00670 -0.04543 21 O 0.03138 0.00670 -0.04628 22 O 0.01035 0.30738 0.29991 23 O 0.00459 0.01663 0.06001 24 O -0.00290 0.00401 0.00845 25 O 0.00151 0.00138 0.01298 26 O 0.01727 0.77943 0.08593 27 O 0.32714 -0.00567 0.16083 28 O -0.32698 -0.03850 0.24683 29 O -0.00146 -0.00741 -0.39430 30 O 0.00036 -0.00763 0.49128 31 O -0.45761 -0.00121 -0.66856 32 O 0.45774 -0.00103 -0.66881 33 O -0.00180 0.00849 -0.00848 34 O 0.00489 0.01790 0.54191 35 O 0.01315 -0.00131 -0.07659 36 O -0.01288 -0.00072 -0.07719 37 O -0.04249 0.05679 0.46365 38 O 0.00161 -0.00439 0.20647 39 O -0.02907 0.01273 0.01021 40 O 0.02508 0.01264 0.00628 41 O -0.36023 -0.10211 1.63251 42 O 0.35921 -0.00736 0.12289 43 O -0.38087 0.00069 0.17987 44 O 0.00001 -0.00974 1.43575 45 O 0.00011 0.00320 1.40289 46 O 0.00024 0.00381 1.42815 47 Ru -0.00018 -0.00491 1.63574 48 Ru -0.00001 0.04190 -2.38882 49 Ru 0.00061 -0.09579 0.26028 50 Ru 0.00016 0.05282 -0.37608 51 Ru 0.00271 -0.02464 -0.17085 52 Ru 0.00107 0.04183 -0.03866 53 Ru 0.00495 0.20341 -0.08630 54 Ru -0.00404 0.09145 -0.64259 55 Ru -0.00008 0.00182 1.63264 56 Ru -0.00034 -0.03677 -2.37748 57 Ru -0.00036 0.01929 0.27359 58 Ru -0.00112 0.00995 -0.26043 59 Ru 0.00075 0.02712 -0.17075 60 Ru -0.00534 -0.02872 -0.04243 61 Ti 0.00386 -0.11441 0.00739 62 Ru 0.00056 0.00420 1.66511 63 Ru -0.00035 -0.00371 -2.40518 64 Ru -0.00128 0.06642 0.34962 65 Ru -0.00072 -0.07813 -0.31615 66 Ru -0.01536 -0.00242 -0.15172 67 Ru -0.00803 -0.00080 -0.04327 68 Ru 0.12417 0.10916 -0.47893 69 O -0.16308 0.01068 0.06287 70 O -0.01336 0.00414 0.01065 71 O -0.00746 -0.08212 0.01037 72 O -0.07815 0.10070 0.01098 73 Ti -0.13566 2.43693 -1.49581 74 Ti -0.10471 -2.62636 -1.56200 75 H 0.64646 -0.01793 0.92958 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197607 -0.007341 20.158233 ( 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 -0.002061 0.113893 23.311506 ( 0.0000, 0.0000, 0.0000) 9 O 3.195285 0.025254 22.728296 ( 0.0000, 0.0000, 0.0000) 10 O 1.247060 1.552416 21.365477 ( 0.0000, 0.0000, 0.0000) 11 O 5.146686 1.552404 21.365381 ( 0.0000, 0.0000, 0.0000) 12 O -0.004419 -0.009031 25.832100 ( 0.0000, 0.0000, 0.0000) 13 O 4.418481 1.527507 24.763814 ( 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 3.197231 3.119811 20.170959 ( 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 -0.001652 3.017827 23.345998 ( 0.0000, 0.0000, 0.0000) 23 O 3.197033 3.098038 22.548813 ( 0.0000, 0.0000, 0.0000) 24 O 1.226898 4.669524 21.437108 ( 0.0000, 0.0000, 0.0000) 25 O 5.167083 4.669693 21.436471 ( 0.0000, 0.0000, 0.0000) 26 O -0.004653 3.065774 25.792845 ( 0.0000, 0.0000, 0.0000) 27 O 4.450414 4.702270 24.721700 ( 0.0000, 0.0000, 0.0000) 28 O 1.942640 4.700194 24.719901 ( 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 6.220470 20.169767 ( 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 -0.002210 6.213108 23.436194 ( 0.0000, 0.0000, 0.0000) 38 O 3.197028 6.215656 22.745346 ( 0.0000, 0.0000, 0.0000) 39 O 1.243846 7.759987 21.431035 ( 0.0000, 0.0000, 0.0000) 40 O 5.150091 7.759853 21.430637 ( 0.0000, 0.0000, 0.0000) 41 O 0.000385 6.229894 26.022173 ( 0.0000, 0.0000, 0.0000) 42 O 4.444573 7.793926 24.584101 ( 0.0000, 0.0000, 0.0000) 43 O 1.946750 7.795440 24.584537 ( 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 -0.000701 0.004390 21.416532 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196922 1.541675 21.439841 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195277 0.031127 24.917566 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003242 1.507504 24.683945 ( 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 -0.000820 3.095001 21.436369 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196741 4.675220 21.456524 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196365 3.154430 25.187578 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001089 6.219999 21.439957 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196830 7.781202 21.472890 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199623 6.224639 24.840622 ( 0.0000, 0.0000, 0.0000) 69 O 3.186834 6.358369 26.541796 ( 0.0000, 0.0000, 0.0000) 70 O 3.185633 3.178426 26.829264 ( 0.0000, 0.0000, 0.0000) 71 O 3.195879 -0.164101 26.592926 ( 0.0000, 0.0000, 0.0000) 72 O 1.970631 1.527563 24.763767 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004486 7.742974 24.823352 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003489 4.668169 24.824604 ( 0.0000, 0.0000, 0.0000) 75 H 0.710322 6.233275 26.684615 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:39:04 -1.86 +inf -547.030420 3 1 iter: 2 02:40:08 -2.43 -2.64 -552.977301 4 1 iter: 3 02:41:12 -2.70 -1.69 -547.136085 3 1 iter: 4 02:42:16 -3.48 -2.46 -546.963665 3 1 iter: 5 02:43:20 -3.78 -2.84 -546.930086 3 1 iter: 6 02:44:24 -3.66 -2.99 -546.907433 2 1 iter: 7 02:45:27 -3.98 -3.03 -546.893354 3 1 iter: 8 02:46:31 -4.34 -3.01 -546.896595 3 1 iter: 9 02:47:35 -4.53 -2.87 -546.889994 3 1 iter: 10 02:48:39 -5.12 -3.27 -546.889521 3 1 iter: 11 02:49:43 -4.65 -3.28 -546.891026 2 1 iter: 12 02:50:47 -4.87 -3.42 -546.892340 2 1 iter: 13 02:51:51 -5.04 -3.37 -546.887551 3 1 iter: 14 02:52:55 -4.98 -3.48 -546.887571 3 1 iter: 15 02:53:58 -5.09 -3.44 -546.894988 3 1 iter: 16 02:55:02 -5.39 -3.34 -546.887281 2 1 iter: 17 02:56:06 -5.62 -3.79 -546.886789 2 1 iter: 18 02:57:10 -5.55 -3.93 -546.889764 2 1 iter: 19 02:58:14 -5.69 -3.67 -546.885487 2 1 iter: 20 02:59:18 -6.11 -4.04 -546.885962 2 1 iter: 21 03:00:22 -6.62 -3.99 -546.886665 2 1 iter: 22 03:01:25 -6.58 -4.14 -546.886241 2 1 iter: 23 03:02:29 -6.35 -4.25 -546.885795 2 1 iter: 24 03:03:33 -6.42 -4.14 -546.886938 2 1 iter: 25 03:04:37 -6.85 -4.43 -546.886211 2 1 iter: 26 03:05:41 -7.04 -4.45 -546.886597 2 1 iter: 27 03:06:44 -6.75 -4.42 -546.886535 2 1 iter: 28 03:07:46 -6.90 -4.58 -546.887051 2 1 iter: 29 03:08:41 -7.19 -4.44 -546.886552 2 1 iter: 30 03:09:36 -7.71 -4.92 -546.886772 2 1 Converged after 30 iterations. Dipole moment: (-59.086222, -44.638386, -0.351127) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +440.306918 Potential: -606.392614 External: +0.000000 XC: -405.462068 Entropy (-ST): -1.744067 Local: +25.533024 -------------------------- Free energy: -547.758805 Extrapolated: -546.886772 Dipole-layer corrected work functions: 5.686673, 6.751963 eV Fermi level: -6.21932 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.32502 0.49474 0 338 -6.25820 0.39733 0 339 -6.25623 0.39417 0 340 -6.17012 0.25295 1 337 -6.28374 0.43714 1 338 -6.26344 0.40569 1 339 -6.21652 0.32867 1 340 -6.19908 0.29972 No gap Forces in eV/Ang: 0 O 0.00086 0.01815 -0.34603 1 O -0.00017 0.01738 0.49445 2 O -0.45785 -0.00644 -0.65628 3 O 0.45785 -0.00652 -0.65617 4 O -0.00080 0.00133 0.01462 5 O -0.00143 -0.10775 0.32201 6 O -0.03206 0.00340 -0.03299 7 O 0.03192 0.00290 -0.03261 8 O -0.00530 -0.42637 0.19866 9 O 0.00013 -0.01236 0.08059 10 O -0.04448 0.00574 0.05529 11 O 0.04275 0.00587 0.05873 12 O 0.03006 -0.49822 0.06071 13 O 0.13866 0.07922 -0.00018 14 O 0.00073 -0.00686 -0.34202 15 O 0.00002 -0.00461 0.51654 16 O -0.45720 0.00591 -0.65888 17 O 0.45708 0.00564 -0.65902 18 O 0.00130 -0.00418 0.02428 19 O -0.00141 0.09355 0.30860 20 O -0.03162 0.00664 -0.04377 21 O 0.03183 0.00669 -0.04461 22 O 0.01115 0.29013 0.24826 23 O 0.00437 0.01564 0.04349 24 O 0.00263 0.00325 -0.00397 25 O -0.00612 -0.00010 -0.00018 26 O 0.01471 0.46219 0.16045 27 O 0.12898 0.02150 0.12116 28 O -0.11891 -0.00874 0.19019 29 O -0.00125 -0.00806 -0.39017 30 O 0.00043 -0.00769 0.49111 31 O -0.45621 -0.00154 -0.66814 32 O 0.45630 -0.00136 -0.66842 33 O -0.00189 0.00896 -0.00825 34 O 0.00393 0.01801 0.53196 35 O 0.01274 -0.00092 -0.07482 36 O -0.01246 -0.00033 -0.07540 37 O -0.04572 0.05014 0.01375 38 O 0.00558 -0.00099 0.18755 39 O -0.01905 0.01461 -0.00272 40 O 0.01283 0.01525 -0.00650 41 O 0.00298 -0.04042 1.07665 42 O 0.12102 0.01021 0.07694 43 O -0.13897 0.01735 0.12002 44 O -0.00001 -0.00934 1.43618 45 O 0.00014 0.00297 1.40378 46 O 0.00033 0.00354 1.42932 47 Ru -0.00013 -0.00430 1.63527 48 Ru 0.00004 0.04176 -2.38427 49 Ru 0.00065 -0.09790 0.26114 50 Ru 0.00025 0.05018 -0.37638 51 Ru 0.00129 -0.04182 -0.18626 52 Ru -0.00020 0.02128 -0.00807 53 Ru -0.01105 0.08945 -0.02213 54 Ru 0.00229 0.07698 -0.39224 55 Ru -0.00005 0.00134 1.63296 56 Ru -0.00045 -0.03767 -2.37264 57 Ru -0.00026 0.02161 0.27199 58 Ru -0.00141 0.01410 -0.26720 59 Ru 0.00162 0.03483 -0.20686 60 Ru -0.00692 -0.00483 -0.00597 61 Ti -0.00498 0.00674 0.03231 62 Ru 0.00056 0.00397 1.66121 63 Ru -0.00039 -0.00263 -2.40013 64 Ru -0.00125 0.06655 0.34769 65 Ru -0.00129 -0.08205 -0.32227 66 Ru -0.00750 -0.00037 0.12523 67 Ru -0.00934 -0.00759 -0.00869 68 Ru 0.06565 0.02499 -0.16506 69 O -0.12830 -0.00208 -0.16828 70 O -0.01019 -0.00943 -0.00121 71 O -0.00265 -0.05821 -0.04479 72 O -0.12239 0.07498 -0.00486 73 Ti -0.06803 1.38267 -0.90335 74 Ti -0.04163 -1.57518 -0.98080 75 H 0.19566 -0.01334 0.45864 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197590 -0.007316 20.158564 ( 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 -0.002183 0.104134 23.316016 ( 0.0000, 0.0000, 0.0000) 9 O 3.195292 0.024982 22.730124 ( 0.0000, 0.0000, 0.0000) 10 O 1.246045 1.552544 21.366750 ( 0.0000, 0.0000, 0.0000) 11 O 5.147664 1.552534 21.366732 ( 0.0000, 0.0000, 0.0000) 12 O -0.003716 -0.019944 25.833354 ( 0.0000, 0.0000, 0.0000) 13 O 4.421764 1.529291 24.763754 ( 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 3.197262 3.119719 20.171502 ( 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 -0.001403 3.024432 23.351653 ( 0.0000, 0.0000, 0.0000) 23 O 3.197134 3.098394 22.549794 ( 0.0000, 0.0000, 0.0000) 24 O 1.226955 4.669596 21.437009 ( 0.0000, 0.0000, 0.0000) 25 O 5.166945 4.669689 21.436459 ( 0.0000, 0.0000, 0.0000) 26 O -0.004360 3.075779 25.796369 ( 0.0000, 0.0000, 0.0000) 27 O 4.453136 4.702724 24.724337 ( 0.0000, 0.0000, 0.0000) 28 O 1.940199 4.699957 24.724092 ( 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 3.197057 6.220682 20.169578 ( 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 -0.003272 6.214233 23.435856 ( 0.0000, 0.0000, 0.0000) 38 O 3.197165 6.215638 22.749630 ( 0.0000, 0.0000, 0.0000) 39 O 1.243413 7.760321 21.430966 ( 0.0000, 0.0000, 0.0000) 40 O 5.150381 7.760202 21.430486 ( 0.0000, 0.0000, 0.0000) 41 O -0.001899 6.229395 26.041991 ( 0.0000, 0.0000, 0.0000) 42 O 4.447070 7.794257 24.585741 ( 0.0000, 0.0000, 0.0000) 43 O 1.943884 7.795952 24.587145 ( 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 -0.000670 0.003401 21.412164 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196914 1.542177 21.439641 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194976 0.032831 24.917697 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003178 1.509385 24.675387 ( 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 -0.000780 3.095817 21.431555 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196578 4.675055 21.456359 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196220 3.154831 25.188572 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001245 6.219989 21.443177 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196611 7.781057 21.472666 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200974 6.225224 24.838839 ( 0.0000, 0.0000, 0.0000) 69 O 3.183966 6.358223 26.536187 ( 0.0000, 0.0000, 0.0000) 70 O 3.185407 3.178183 26.829053 ( 0.0000, 0.0000, 0.0000) 71 O 3.195820 -0.165342 26.591323 ( 0.0000, 0.0000, 0.0000) 72 O 1.967729 1.529243 24.763605 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005921 7.772047 24.804663 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004301 4.634082 24.803691 ( 0.0000, 0.0000, 0.0000) 75 H 0.716977 6.232972 26.697133 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:12:16 -1.87 +inf -547.180071 4 1 iter: 2 03:13:21 -2.50 -2.55 -550.204800 4 1 iter: 3 03:14:25 -2.76 -1.89 -547.358247 3 1 iter: 4 03:15:28 -3.28 -2.27 -547.226769 3 1 iter: 5 03:16:32 -3.92 -2.56 -547.145801 3 1 iter: 6 03:17:36 -4.09 -2.64 -547.065842 2 1 iter: 7 03:18:40 -4.10 -2.97 -547.034164 3 1 iter: 8 03:19:44 -4.05 -3.15 -547.023747 3 1 iter: 9 03:20:48 -4.58 -3.27 -547.031243 3 1 iter: 10 03:21:52 -4.40 -3.31 -547.026163 2 1 iter: 11 03:22:56 -4.37 -3.36 -547.043651 3 1 iter: 12 03:24:00 -4.67 -3.06 -547.026321 3 1 iter: 13 03:25:04 -5.16 -3.50 -547.022855 3 1 iter: 14 03:26:08 -5.25 -3.36 -547.030665 3 1 iter: 15 03:27:11 -5.23 -3.54 -547.027514 2 1 iter: 16 03:28:16 -5.12 -3.75 -547.026826 2 1 iter: 17 03:29:19 -5.41 -3.98 -547.028205 2 1 iter: 18 03:30:23 -5.87 -3.77 -547.026737 2 1 iter: 19 03:31:27 -5.89 -3.89 -547.023119 3 1 iter: 20 03:32:31 -5.89 -3.61 -547.026486 2 1 iter: 21 03:33:34 -6.04 -4.23 -547.026761 2 1 iter: 22 03:34:38 -6.49 -4.18 -547.026068 2 1 iter: 23 03:35:42 -6.73 -4.37 -547.026518 2 1 iter: 24 03:36:46 -6.88 -4.29 -547.026433 2 1 iter: 25 03:37:50 -6.97 -4.48 -547.025605 2 1 iter: 26 03:38:53 -7.03 -4.38 -547.026421 2 1 iter: 27 03:39:57 -7.13 -4.62 -547.026634 2 1 iter: 28 03:41:00 -7.20 -4.43 -547.025901 2 1 iter: 29 03:42:04 -7.48 -4.54 -547.026147 2 1 Converged after 29 iterations. Dipole moment: (-58.867832, -43.311795, -0.383204) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.956923 Potential: -605.436142 External: +0.000000 XC: -405.227100 Entropy (-ST): -1.743013 Local: +25.551678 -------------------------- Free energy: -547.897654 Extrapolated: -547.026147 Dipole-layer corrected work functions: 5.686339, 6.848946 eV Fermi level: -6.26764 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.37329 0.49468 0 338 -6.31387 0.40904 0 339 -6.30461 0.39425 0 340 -6.21456 0.24688 1 337 -6.32638 0.42851 1 338 -6.31220 0.40639 1 339 -6.26556 0.32986 1 340 -6.25364 0.31003 No gap Forces in eV/Ang: 0 O 0.00093 0.02574 -0.34726 1 O -0.00019 0.01685 0.49305 2 O -0.45875 -0.00668 -0.65572 3 O 0.45867 -0.00673 -0.65556 4 O -0.00060 -0.00082 0.01543 5 O -0.00137 -0.09971 0.29588 6 O -0.03551 0.00299 -0.03049 7 O 0.03526 0.00253 -0.03007 8 O 0.00355 -0.44449 0.13554 9 O 0.00174 -0.00016 0.04955 10 O -0.04996 -0.00012 0.06588 11 O 0.05041 0.00047 0.06836 12 O 0.02125 -0.15272 0.10328 13 O 0.14150 0.04607 -0.01089 14 O 0.00079 -0.01190 -0.34488 15 O -0.00004 -0.00417 0.51657 16 O -0.45751 0.00626 -0.65816 17 O 0.45741 0.00597 -0.65836 18 O 0.00083 -0.00001 0.02285 19 O -0.00177 0.09002 0.29538 20 O -0.03202 0.00633 -0.04315 21 O 0.03222 0.00641 -0.04399 22 O 0.00655 0.23252 0.08974 23 O 0.00356 0.01464 0.02356 24 O 0.00860 0.00185 -0.01118 25 O -0.01355 -0.00240 -0.00901 26 O 0.02313 0.12332 0.26571 27 O -0.00685 0.04399 0.07478 28 O 0.02345 0.02127 0.11825 29 O -0.00112 -0.00980 -0.38454 30 O 0.00046 -0.00752 0.49018 31 O -0.45662 -0.00169 -0.66727 32 O 0.45666 -0.00150 -0.66757 33 O -0.00221 0.00819 -0.00751 34 O 0.00349 0.01876 0.53975 35 O 0.01272 -0.00035 -0.07425 36 O -0.01245 0.00022 -0.07477 37 O -0.04021 0.04206 -0.30160 38 O 0.00761 0.00452 0.12901 39 O -0.00481 0.01705 -0.01106 40 O -0.00313 0.01849 -0.01525 41 O 0.03842 0.03334 0.36831 42 O -0.05424 0.00463 0.03701 43 O 0.05282 0.00302 0.06057 44 O -0.00004 -0.00886 1.43693 45 O 0.00017 0.00269 1.40485 46 O 0.00038 0.00329 1.43150 47 Ru -0.00009 -0.00331 1.63832 48 Ru 0.00007 0.04186 -2.38399 49 Ru 0.00078 -0.09925 0.26221 50 Ru 0.00036 0.04615 -0.38219 51 Ru -0.00120 -0.05293 -0.16876 52 Ru 0.00014 0.00193 0.02184 53 Ru -0.01651 0.03519 -0.05702 54 Ru 0.00401 0.04189 -0.16699 55 Ru -0.00004 0.00062 1.63720 56 Ru -0.00054 -0.03957 -2.37249 57 Ru -0.00010 0.02385 0.27165 58 Ru -0.00174 0.03303 -0.27326 59 Ru 0.00125 0.04519 -0.20962 60 Ru -0.00582 0.02178 0.02261 61 Ti -0.00865 0.06703 0.01901 62 Ru 0.00059 0.00358 1.65993 63 Ru -0.00040 -0.00088 -2.39958 64 Ru -0.00112 0.06647 0.34606 65 Ru -0.00181 -0.09848 -0.32674 66 Ru -0.00425 0.00167 0.28692 67 Ru -0.00767 -0.02048 0.02081 68 Ru 0.00921 -0.03527 -0.12126 69 O -0.10270 -0.00087 -0.12760 70 O -0.00844 -0.01499 0.02417 71 O -0.00026 -0.03587 -0.01209 72 O -0.12308 0.04427 -0.01737 73 Ti -0.01507 0.54750 -0.38439 74 Ti 0.01724 -0.74423 -0.55539 75 H 0.09250 -0.01160 0.33168 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ti O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197567 -0.007328 20.159095 ( 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 -0.002138 0.088809 23.321337 ( 0.0000, 0.0000, 0.0000) 9 O 3.195339 0.024866 22.732140 ( 0.0000, 0.0000, 0.0000) 10 O 1.244356 1.552593 21.368946 ( 0.0000, 0.0000, 0.0000) 11 O 5.149348 1.552599 21.369023 ( 0.0000, 0.0000, 0.0000) 12 O -0.002870 -0.028380 25.836452 ( 0.0000, 0.0000, 0.0000) 13 O 4.426718 1.531200 24.763445 ( 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 3.197295 3.119681 20.172304 ( 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 -0.001137 3.033062 23.356242 ( 0.0000, 0.0000, 0.0000) 23 O 3.197267 3.098912 22.550800 ( 0.0000, 0.0000, 0.0000) 24 O 1.227194 4.669672 21.436688 ( 0.0000, 0.0000, 0.0000) 25 O 5.166546 4.669626 21.436230 ( 0.0000, 0.0000, 0.0000) 26 O -0.003657 3.083005 25.804532 ( 0.0000, 0.0000, 0.0000) 27 O 4.454124 4.704008 24.727305 ( 0.0000, 0.0000, 0.0000) 28 O 1.939760 4.700380 24.728804 ( 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 3.196983 6.220979 20.169308 ( 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 -0.004734 6.215764 23.428082 ( 0.0000, 0.0000, 0.0000) 38 O 3.197415 6.215748 22.754673 ( 0.0000, 0.0000, 0.0000) 39 O 1.243111 7.760893 21.430661 ( 0.0000, 0.0000, 0.0000) 40 O 5.150423 7.760816 21.430041 ( 0.0000, 0.0000, 0.0000) 41 O -0.002808 6.230139 26.058343 ( 0.0000, 0.0000, 0.0000) 42 O 4.446762 7.794522 24.587348 ( 0.0000, 0.0000, 0.0000) 43 O 1.944019 7.796253 24.589749 ( 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 -0.000687 0.001644 21.406052 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196914 1.542447 21.440097 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194429 0.034404 24.916413 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003051 1.511260 24.667611 ( 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 -0.000732 3.097308 21.424233 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196363 4.675517 21.456841 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195937 3.156701 25.189514 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001418 6.220026 21.451757 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196326 7.780483 21.473080 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201747 6.224614 24.835346 ( 0.0000, 0.0000, 0.0000) 69 O 3.180168 6.358123 26.530326 ( 0.0000, 0.0000, 0.0000) 70 O 3.185100 3.177701 26.829549 ( 0.0000, 0.0000, 0.0000) 71 O 3.195786 -0.166752 26.590248 ( 0.0000, 0.0000, 0.0000) 72 O 1.963402 1.531063 24.763089 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006896 7.797771 24.787455 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004184 4.601104 24.781053 ( 0.0000, 0.0000, 0.0000) 75 H 0.723017 6.232550 26.711648 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:44:38 -1.87 +inf -547.212871 4 1 iter: 2 03:45:42 -2.63 -2.64 -548.129637 4 1 iter: 3 03:46:46 -2.87 -2.13 -547.861006 3 1 iter: 4 03:47:50 -3.22 -2.10 -547.205859 3 1 iter: 5 03:48:54 -3.83 -2.69 -547.162712 3 1 iter: 6 03:49:58 -3.98 -2.75 -547.105566 2 1 iter: 7 03:51:00 -3.91 -3.15 -547.096315 3 1 iter: 8 03:51:54 -4.13 -2.90 -547.086368 2 1 iter: 9 03:52:49 -4.75 -3.27 -547.094392 3 1 iter: 10 03:53:53 -4.60 -3.33 -547.090167 3 1 iter: 11 03:55:00 -4.51 -3.49 -547.091191 3 1 iter: 12 03:56:07 -4.93 -3.47 -547.090663 3 1 iter: 13 03:57:12 -5.00 -3.43 -547.087301 3 1 iter: 14 03:58:16 -4.91 -3.50 -547.103012 3 1 iter: 15 03:59:19 -5.47 -3.23 -547.091528 2 1 iter: 16 04:00:23 -5.62 -3.81 -547.090300 2 1 iter: 17 04:01:27 -5.77 -4.04 -547.091200 2 1 iter: 18 04:02:31 -6.01 -3.89 -547.090451 2 1 iter: 19 04:03:35 -6.28 -3.99 -547.089575 2 1 iter: 20 04:04:39 -6.47 -4.16 -547.090414 2 1 iter: 21 04:05:42 -6.10 -4.22 -547.090488 2 1 iter: 22 04:06:46 -6.43 -4.27 -547.089369 2 1 iter: 23 04:07:50 -6.63 -4.21 -547.090134 2 1 iter: 24 04:08:53 -6.94 -4.53 -547.089997 2 1 iter: 25 04:09:57 -7.27 -4.52 -547.089872 2 1 iter: 26 04:11:01 -7.39 -4.66 -547.089991 2 1 iter: 27 04:12:04 -7.61 -4.79 -547.090145 2 1 Converged after 27 iterations. Dipole moment: (-58.795821, -41.863904, -0.414533) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.926366 Potential: -604.699381 External: +0.000000 XC: -404.994230 Entropy (-ST): -1.742387 Local: +25.548293 -------------------------- Free energy: -547.961338 Extrapolated: -547.090145 Dipole-layer corrected work functions: 5.686245, 6.943902 eV Fermi level: -6.31507 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42066 0.49460 0 338 -6.37006 0.42274 0 339 -6.35173 0.39375 0 340 -6.25646 0.23835 1 337 -6.36746 0.41869 1 338 -6.35972 0.40653 1 339 -6.31515 0.33345 1 340 -6.30509 0.31671 Gap: 0.009 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00099 0.03437 -0.34922 1 O -0.00023 0.01539 0.49182 2 O -0.45896 -0.00697 -0.65621 3 O 0.45883 -0.00700 -0.65600 4 O -0.00060 -0.00418 0.02252 5 O -0.00152 -0.09149 0.25930 6 O -0.03984 0.00250 -0.02775 7 O 0.03947 0.00209 -0.02734 8 O 0.00452 -0.34543 0.06116 9 O 0.00267 0.01219 0.01995 10 O -0.05344 -0.00801 0.07412 11 O 0.05480 -0.00782 0.07573 12 O 0.01956 0.12225 0.11577 13 O 0.11142 0.01880 -0.02567 14 O 0.00084 -0.01767 -0.34902 15 O -0.00011 -0.00310 0.51691 16 O -0.45710 0.00675 -0.65834 17 O 0.45704 0.00645 -0.65858 18 O 0.00003 0.00454 0.02525 19 O -0.00210 0.08456 0.27255 20 O -0.03228 0.00588 -0.04350 21 O 0.03245 0.00597 -0.04436 22 O 0.00334 0.20612 -0.04443 23 O 0.00200 0.01452 0.00922 24 O 0.01565 0.00338 -0.01303 25 O -0.02089 -0.00172 -0.01386 26 O 0.00626 -0.10640 0.28419 27 O -0.03811 0.05182 0.02932 28 O 0.05799 0.02932 0.04683 29 O -0.00104 -0.01208 -0.37782 30 O 0.00049 -0.00713 0.48939 31 O -0.45645 -0.00189 -0.66722 32 O 0.45646 -0.00167 -0.66753 33 O -0.00270 0.00670 -0.00574 34 O 0.00314 0.02016 0.55998 35 O 0.01314 0.00036 -0.07470 36 O -0.01291 0.00091 -0.07518 37 O -0.02582 0.02740 -0.43692 38 O 0.00341 0.00981 0.04604 39 O 0.01251 0.01835 -0.01502 40 O -0.02067 0.02054 -0.02042 41 O 0.14043 0.04815 -0.06549 42 O -0.14760 -0.02533 -0.00164 43 O 0.15020 -0.02016 -0.00285 44 O -0.00006 -0.00917 1.43632 45 O 0.00021 0.00304 1.40502 46 O 0.00039 0.00320 1.43286 47 Ru -0.00005 -0.00273 1.63753 48 Ru 0.00008 0.04180 -2.38398 49 Ru 0.00093 -0.10088 0.26602 50 Ru 0.00052 0.04109 -0.39170 51 Ru -0.00263 -0.05410 -0.10415 52 Ru 0.00090 -0.00641 0.04807 53 Ru -0.00877 -0.00536 -0.01426 54 Ru 0.00328 -0.00489 0.05750 55 Ru -0.00004 0.00037 1.63788 56 Ru -0.00060 -0.04170 -2.37412 57 Ru 0.00008 0.02732 0.27652 58 Ru -0.00204 0.06801 -0.27580 59 Ru 0.00021 0.04995 -0.18950 60 Ru -0.00302 0.03172 0.03170 61 Ti -0.00405 0.07184 0.03648 62 Ru 0.00062 0.00318 1.65427 63 Ru -0.00037 0.00118 -2.40070 64 Ru -0.00094 0.06630 0.34568 65 Ru -0.00225 -0.12870 -0.32610 66 Ru -0.00309 0.00424 0.28015 67 Ru -0.00470 -0.02848 0.02968 68 Ru -0.02094 -0.02879 0.00575 69 O -0.06713 0.00764 -0.11439 70 O -0.00435 -0.01701 0.01453 71 O 0.00136 -0.00070 -0.04636 72 O -0.08589 0.01818 -0.03225 73 Ti 0.01699 0.06747 -0.06893 74 Ti 0.04480 -0.12864 -0.18626 75 H -0.08356 -0.00676 0.13202 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ti O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197546 -0.007413 20.159744 ( 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 -0.002044 0.076484 23.324603 ( 0.0000, 0.0000, 0.0000) 9 O 3.195406 0.025045 22.733325 ( 0.0000, 0.0000, 0.0000) 10 O 1.242688 1.552459 21.371196 ( 0.0000, 0.0000, 0.0000) 11 O 5.151036 1.552473 21.371342 ( 0.0000, 0.0000, 0.0000) 12 O -0.002141 -0.029812 25.839794 ( 0.0000, 0.0000, 0.0000) 13 O 4.430671 1.532334 24.762844 ( 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 3.197308 3.119750 20.173108 ( 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 -0.000968 3.040423 23.357264 ( 0.0000, 0.0000, 0.0000) 23 O 3.197355 3.099394 22.551392 ( 0.0000, 0.0000, 0.0000) 24 O 1.227584 4.669772 21.436335 ( 0.0000, 0.0000, 0.0000) 25 O 5.165998 4.669575 21.435894 ( 0.0000, 0.0000, 0.0000) 26 O -0.003302 3.084270 25.812934 ( 0.0000, 0.0000, 0.0000) 27 O 4.454139 4.705451 24.729062 ( 0.0000, 0.0000, 0.0000) 28 O 1.940321 4.701044 24.731589 ( 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 3.196903 6.221220 20.169095 ( 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 -0.005777 6.216879 23.417438 ( 0.0000, 0.0000, 0.0000) 38 O 3.197563 6.215974 22.757489 ( 0.0000, 0.0000, 0.0000) 39 O 1.243228 7.761462 21.430275 ( 0.0000, 0.0000, 0.0000) 40 O 5.150052 7.761443 21.429495 ( 0.0000, 0.0000, 0.0000) 41 O -0.000549 6.231173 26.064657 ( 0.0000, 0.0000, 0.0000) 42 O 4.444180 7.794080 24.587989 ( 0.0000, 0.0000, 0.0000) 43 O 1.946557 7.795950 24.590759 ( 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 -0.000741 -0.000039 21.401784 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196933 1.542465 21.441162 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194087 0.035053 24.915680 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002949 1.511881 24.665446 ( 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 -0.000711 3.098825 21.417841 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196226 4.676258 21.457571 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195773 3.158589 25.190592 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001556 6.220121 21.459905 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196129 7.779729 21.473746 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201751 6.224010 24.833853 ( 0.0000, 0.0000, 0.0000) 69 O 3.177392 6.358259 26.526115 ( 0.0000, 0.0000, 0.0000) 70 O 3.184898 3.177208 26.829982 ( 0.0000, 0.0000, 0.0000) 71 O 3.195793 -0.167318 26.588912 ( 0.0000, 0.0000, 0.0000) 72 O 1.960186 1.532149 24.762285 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.007051 7.810708 24.778486 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003397 4.584450 24.768012 ( 0.0000, 0.0000, 0.0000) 75 H 0.723914 6.232257 26.719984 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:14:39 -2.31 +inf -547.202820 3 1 iter: 2 04:15:43 -2.54 -2.61 -552.225232 3 1 iter: 3 04:16:46 -2.77 -1.78 -547.136449 3 1 iter: 4 04:17:50 -3.82 -2.72 -547.160443 3 1 iter: 5 04:18:56 -4.18 -2.84 -547.128431 3 1 iter: 6 04:20:00 -4.43 -3.03 -547.118339 3 1 iter: 7 04:21:03 -4.63 -3.29 -547.109659 3 1 iter: 8 04:22:07 -4.62 -3.32 -547.108773 3 1 iter: 9 04:23:11 -4.74 -3.53 -547.106906 2 1 iter: 10 04:24:15 -4.97 -3.45 -547.107800 2 1 iter: 11 04:25:19 -5.15 -3.63 -547.111594 2 1 iter: 12 04:26:23 -5.22 -3.46 -547.105838 2 1 iter: 13 04:27:27 -5.50 -3.43 -547.107002 2 1 iter: 14 04:28:31 -5.50 -3.77 -547.108416 2 1 iter: 15 04:29:34 -5.83 -3.97 -547.106314 3 1 iter: 16 04:30:38 -5.85 -3.83 -547.107493 2 1 iter: 17 04:31:42 -5.82 -4.01 -547.109657 2 1 iter: 18 04:32:39 -6.36 -3.83 -547.108014 2 1 iter: 19 04:33:34 -6.45 -4.20 -547.108099 2 1 iter: 20 04:34:29 -6.34 -4.29 -547.108624 2 1 iter: 21 04:35:34 -6.55 -4.21 -547.108118 2 1 iter: 22 04:36:41 -6.86 -4.24 -547.107900 2 1 iter: 23 04:37:49 -7.07 -4.57 -547.108261 2 1 iter: 24 04:38:54 -7.04 -4.42 -547.108111 2 1 iter: 25 04:39:58 -7.08 -4.62 -547.107674 2 1 iter: 26 04:41:02 -7.33 -4.58 -547.107960 2 1 iter: 27 04:42:06 -7.66 -4.90 -547.107941 2 1 Converged after 27 iterations. Dipole moment: (-58.953574, -41.075641, -0.427118) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.630746 Potential: -604.487790 External: +0.000000 XC: -404.919442 Entropy (-ST): -1.743218 Local: +25.540154 -------------------------- Free energy: -547.979550 Extrapolated: -547.107941 Dipole-layer corrected work functions: 5.686146, 6.981984 eV Fermi level: -6.33407 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43941 0.49429 0 338 -6.39519 0.43215 0 339 -6.37020 0.39291 0 340 -6.27359 0.23550 1 337 -6.38360 0.41424 1 338 -6.37784 0.40515 1 339 -6.33556 0.33582 1 340 -6.32509 0.31838 Gap: 0.010 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00102 0.03898 -0.35024 1 O -0.00023 0.01455 0.49204 2 O -0.45899 -0.00706 -0.65604 3 O 0.45882 -0.00708 -0.65580 4 O -0.00068 -0.00348 0.02654 5 O -0.00176 -0.08787 0.23160 6 O -0.04314 0.00230 -0.02533 7 O 0.04270 0.00193 -0.02497 8 O -0.00688 -0.34371 0.06917 9 O 0.00287 0.01685 0.00358 10 O -0.05136 -0.01193 0.07283 11 O 0.05345 -0.01178 0.07408 12 O 0.01838 0.19206 0.10365 13 O 0.04800 0.00305 -0.02786 14 O 0.00088 -0.02118 -0.35158 15 O -0.00016 -0.00263 0.51825 16 O -0.45675 0.00668 -0.65793 17 O 0.45671 0.00637 -0.65820 18 O -0.00056 0.00438 0.02547 19 O -0.00236 0.08061 0.24549 20 O -0.03254 0.00505 -0.04375 21 O 0.03266 0.00510 -0.04471 22 O 0.00266 0.18223 -0.08529 23 O 0.00087 0.01430 0.00462 24 O 0.01828 0.00733 -0.01584 25 O -0.02290 0.00203 -0.01895 26 O -0.00656 -0.12763 0.23063 27 O -0.00808 0.04643 0.00717 28 O 0.02816 0.02439 0.00904 29 O -0.00105 -0.01320 -0.37313 30 O 0.00051 -0.00686 0.49016 31 O -0.45632 -0.00170 -0.66667 32 O 0.45631 -0.00145 -0.66698 33 O -0.00292 0.00402 -0.00473 34 O 0.00309 0.02129 0.58050 35 O 0.01337 0.00123 -0.07527 36 O -0.01319 0.00177 -0.07576 37 O -0.01493 0.01702 -0.33126 38 O -0.00044 0.00839 -0.01015 39 O 0.02155 0.01697 -0.01684 40 O -0.02872 0.01925 -0.02256 41 O 0.13036 0.06641 -0.30485 42 O -0.12537 -0.04889 -0.01644 43 O 0.12327 -0.03395 -0.03039 44 O -0.00006 -0.00898 1.43581 45 O 0.00024 0.00284 1.40482 46 O 0.00038 0.00317 1.43418 47 Ru -0.00004 -0.00185 1.63851 48 Ru 0.00009 0.04194 -2.38333 49 Ru 0.00097 -0.10072 0.27190 50 Ru 0.00071 0.03621 -0.40186 51 Ru -0.00240 -0.04014 -0.04771 52 Ru 0.00109 -0.00500 0.05628 53 Ru 0.00130 0.00604 -0.03840 54 Ru 0.00332 -0.00313 0.13068 55 Ru -0.00006 -0.00023 1.63971 56 Ru -0.00063 -0.04399 -2.37433 57 Ru 0.00015 0.02940 0.28374 58 Ru -0.00212 0.09685 -0.27802 59 Ru -0.00012 0.04396 -0.14687 60 Ru -0.00126 0.02829 0.02361 61 Ti 0.00411 0.03988 0.02288 62 Ru 0.00064 0.00290 1.65207 63 Ru -0.00036 0.00321 -2.40037 64 Ru -0.00087 0.06593 0.34574 65 Ru -0.00239 -0.15171 -0.32403 66 Ru -0.00343 0.00415 0.13886 67 Ru -0.00294 -0.02816 0.01926 68 Ru -0.02302 -0.01063 0.01786 69 O -0.04616 0.01777 -0.03616 70 O -0.00163 -0.01647 0.02199 71 O 0.00200 0.01722 -0.02503 72 O -0.03544 0.00774 -0.03609 73 Ti 0.03401 -0.09696 0.09610 74 Ti 0.04428 0.03707 0.07195 75 H -0.10995 -0.00510 0.08397 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ti O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197517 -0.007532 20.160729 ( 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 -0.002160 0.061133 23.328383 ( 0.0000, 0.0000, 0.0000) 9 O 3.195506 0.025497 22.734203 ( 0.0000, 0.0000, 0.0000) 10 O 1.240535 1.552126 21.374163 ( 0.0000, 0.0000, 0.0000) 11 O 5.153243 1.552149 21.374381 ( 0.0000, 0.0000, 0.0000) 12 O -0.001266 -0.027450 25.844089 ( 0.0000, 0.0000, 0.0000) 13 O 4.434081 1.533176 24.761907 ( 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 3.197304 3.119875 20.174170 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000797 3.049083 23.356331 ( 0.0000, 0.0000, 0.0000) 23 O 3.197431 3.100011 22.551907 ( 0.0000, 0.0000, 0.0000) 24 O 1.228213 4.670001 21.435781 ( 0.0000, 0.0000, 0.0000) 25 O 5.165173 4.669595 21.435286 ( 0.0000, 0.0000, 0.0000) 26 O -0.003212 3.083177 25.823033 ( 0.0000, 0.0000, 0.0000) 27 O 4.454355 4.707324 24.730443 ( 0.0000, 0.0000, 0.0000) 28 O 1.940878 4.701938 24.733706 ( 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 3.196789 6.221456 20.168856 ( 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 -0.006759 6.217971 23.404589 ( 0.0000, 0.0000, 0.0000) 38 O 3.197640 6.216281 22.759124 ( 0.0000, 0.0000, 0.0000) 39 O 1.243744 7.762183 21.429684 ( 0.0000, 0.0000, 0.0000) 40 O 5.149227 7.762247 21.428680 ( 0.0000, 0.0000, 0.0000) 41 O 0.003765 6.233094 26.064152 ( 0.0000, 0.0000, 0.0000) 42 O 4.440352 7.792711 24.588154 ( 0.0000, 0.0000, 0.0000) 43 O 1.950274 7.795003 24.590895 ( 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 -0.000823 -0.001920 21.398080 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196970 1.542407 21.442993 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193931 0.035868 24.914114 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002819 1.512287 24.666294 ( 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 -0.000700 3.100703 21.410707 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196113 4.677296 21.458478 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195782 3.160403 25.191654 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001730 6.220264 21.467438 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195940 7.778660 21.474513 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201406 6.223518 24.832443 ( 0.0000, 0.0000, 0.0000) 69 O 3.174564 6.358767 26.523313 ( 0.0000, 0.0000, 0.0000) 70 O 3.184729 3.176562 26.830792 ( 0.0000, 0.0000, 0.0000) 71 O 3.195835 -0.167374 26.587759 ( 0.0000, 0.0000, 0.0000) 72 O 1.957476 1.533070 24.761040 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006537 7.819055 24.773539 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002095 4.572390 24.760226 ( 0.0000, 0.0000, 0.0000) 75 H 0.722227 6.231953 26.727266 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:44:39 -2.43 +inf -547.221339 3 1 iter: 2 04:45:44 -2.45 -2.60 -553.995274 3 1 iter: 3 04:46:48 -2.66 -1.72 -547.157956 3 1 iter: 4 04:47:52 -3.49 -2.77 -547.147330 3 1 iter: 5 04:48:56 -4.15 -2.92 -547.137286 3 1 iter: 6 04:50:00 -4.37 -3.12 -547.122311 3 1 iter: 7 04:51:04 -4.85 -3.42 -547.125802 3 1 iter: 8 04:52:08 -4.72 -3.40 -547.122143 2 1 iter: 9 04:53:12 -4.80 -3.54 -547.120025 2 1 iter: 10 04:54:16 -5.05 -3.59 -547.122274 3 1 iter: 11 04:55:20 -5.23 -3.52 -547.121618 3 1 iter: 12 04:56:24 -5.41 -3.66 -547.118347 3 1 iter: 13 04:57:28 -5.45 -3.64 -547.121846 2 1 iter: 14 04:58:32 -5.61 -3.86 -547.120520 2 1 iter: 15 04:59:36 -5.85 -4.08 -547.119947 2 1 iter: 16 05:00:39 -6.20 -4.03 -547.121417 2 1 iter: 17 05:01:43 -6.47 -3.91 -547.120478 2 1 iter: 18 05:02:47 -6.59 -4.14 -547.119756 2 1 iter: 19 05:03:51 -6.71 -4.16 -547.120967 2 1 iter: 20 05:04:55 -6.78 -4.20 -547.120523 2 1 iter: 21 05:05:59 -6.76 -4.41 -547.120555 2 1 iter: 22 05:07:03 -6.85 -4.48 -547.121072 2 1 iter: 23 05:08:06 -7.00 -4.20 -547.120475 2 1 iter: 24 05:09:10 -7.22 -4.44 -547.120248 2 1 iter: 25 05:10:14 -7.32 -4.60 -547.120816 2 1 iter: 26 05:11:18 -7.36 -4.51 -547.120429 2 1 iter: 27 05:12:22 -7.31 -4.85 -547.120567 2 1 iter: 28 05:13:26 -7.43 -4.87 -547.120553 2 1 Converged after 28 iterations. Dipole moment: (-59.252088, -40.423439, -0.432697) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.235291 Potential: -604.183157 External: +0.000000 XC: -404.833064 Entropy (-ST): -1.744780 Local: +25.532767 -------------------------- Free energy: -547.992943 Extrapolated: -547.120553 Dipole-layer corrected work functions: 5.686071, 6.998838 eV Fermi level: -6.34245 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44766 0.49411 0 338 -6.40858 0.43970 0 339 -6.37805 0.39204 0 340 -6.28256 0.23639 1 337 -6.39044 0.41182 1 338 -6.38423 0.40197 1 339 -6.34476 0.33717 1 340 -6.33347 0.31836 Gap: 0.010 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00106 0.04196 -0.35113 1 O -0.00023 0.01383 0.49267 2 O -0.45886 -0.00704 -0.65612 3 O 0.45865 -0.00706 -0.65585 4 O -0.00070 -0.00082 0.02519 5 O -0.00195 -0.08424 0.20419 6 O -0.04625 0.00218 -0.02269 7 O 0.04577 0.00185 -0.02243 8 O 0.00494 -0.17927 0.05059 9 O 0.00281 0.01102 -0.00764 10 O -0.03800 -0.01549 0.05524 11 O 0.04108 -0.01464 0.05560 12 O 0.01495 0.16474 0.06887 13 O -0.01646 -0.00206 -0.02451 14 O 0.00091 -0.02389 -0.35439 15 O -0.00018 -0.00245 0.51994 16 O -0.45639 0.00637 -0.65783 17 O 0.45638 0.00605 -0.65813 18 O -0.00091 0.00067 0.02220 19 O -0.00259 0.07529 0.20478 20 O -0.03276 0.00412 -0.04361 21 O 0.03281 0.00411 -0.04470 22 O 0.00168 0.10299 -0.07032 23 O -0.00013 0.01483 0.00469 24 O 0.01623 0.01328 -0.02057 25 O -0.01942 0.00856 -0.02529 26 O -0.00782 -0.08995 0.15655 27 O 0.03140 0.02377 -0.01118 28 O -0.01246 0.00016 -0.02650 29 O -0.00108 -0.01370 -0.36760 30 O 0.00055 -0.00655 0.49145 31 O -0.45634 -0.00131 -0.66642 32 O 0.45632 -0.00103 -0.66673 33 O -0.00275 0.00048 -0.00625 34 O 0.00316 0.02231 0.60739 35 O 0.01344 0.00215 -0.07553 36 O -0.01331 0.00269 -0.07609 37 O -0.00632 0.01080 -0.10248 38 O -0.00299 0.00165 -0.04236 39 O 0.02207 0.01188 -0.01769 40 O -0.02728 0.01338 -0.02188 41 O 0.13419 0.06363 -0.39993 42 O -0.04445 -0.06018 -0.02464 43 O 0.04733 -0.03547 -0.04919 44 O -0.00005 -0.00858 1.43561 45 O 0.00025 0.00227 1.40485 46 O 0.00037 0.00327 1.43594 47 Ru -0.00005 -0.00072 1.63882 48 Ru 0.00010 0.04217 -2.38215 49 Ru 0.00094 -0.09986 0.28137 50 Ru 0.00089 0.02894 -0.41278 51 Ru -0.00183 -0.03056 0.01432 52 Ru 0.00099 0.00375 0.04896 53 Ru 0.00932 0.01106 -0.03726 54 Ru 0.00331 0.00681 0.13622 55 Ru -0.00009 -0.00111 1.64066 56 Ru -0.00067 -0.04653 -2.37389 57 Ru 0.00016 0.03143 0.29439 58 Ru -0.00208 0.12625 -0.28329 59 Ru 0.00014 0.03992 -0.08158 60 Ru -0.00036 0.01306 0.00889 61 Ti 0.01290 0.00707 0.01516 62 Ru 0.00067 0.00275 1.64917 63 Ru -0.00036 0.00547 -2.39924 64 Ru -0.00091 0.06555 0.34521 65 Ru -0.00241 -0.17193 -0.32232 66 Ru -0.00443 0.00627 -0.02350 67 Ru -0.00169 -0.01981 0.00278 68 Ru -0.00948 0.01848 0.04763 69 O -0.02802 0.01962 0.01074 70 O 0.00146 -0.01164 0.01402 71 O 0.00171 0.03198 -0.03090 72 O 0.00796 0.00627 -0.03421 73 Ti 0.03139 -0.13468 0.19769 74 Ti 0.03150 0.02947 0.24732 75 H -0.13956 -0.00169 0.02271 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197488 -0.007613 20.161747 ( 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 -0.002068 0.049945 23.331174 ( 0.0000, 0.0000, 0.0000) 9 O 3.195615 0.025956 22.734474 ( 0.0000, 0.0000, 0.0000) 10 O 1.238661 1.551634 21.376801 ( 0.0000, 0.0000, 0.0000) 11 O 5.155207 1.551679 21.377062 ( 0.0000, 0.0000, 0.0000) 12 O -0.000521 -0.022711 25.847756 ( 0.0000, 0.0000, 0.0000) 13 O 4.435507 1.533552 24.760929 ( 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 3.197283 3.119957 20.175167 ( 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 -0.000681 3.055526 23.354251 ( 0.0000, 0.0000, 0.0000) 23 O 3.197466 3.100629 22.552251 ( 0.0000, 0.0000, 0.0000) 24 O 1.228870 4.670386 21.435081 ( 0.0000, 0.0000, 0.0000) 25 O 5.164350 4.669777 21.434461 ( 0.0000, 0.0000, 0.0000) 26 O -0.003300 3.080552 25.831568 ( 0.0000, 0.0000, 0.0000) 27 O 4.455050 4.708786 24.730911 ( 0.0000, 0.0000, 0.0000) 28 O 1.940953 4.702422 24.734219 ( 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 3.196674 6.221586 20.168607 ( 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 -0.007380 6.218750 23.395777 ( 0.0000, 0.0000, 0.0000) 38 O 3.197618 6.216479 22.759056 ( 0.0000, 0.0000, 0.0000) 39 O 1.244465 7.762795 21.429020 ( 0.0000, 0.0000, 0.0000) 40 O 5.148239 7.762933 21.427816 ( 0.0000, 0.0000, 0.0000) 41 O 0.009399 6.235258 26.056618 ( 0.0000, 0.0000, 0.0000) 42 O 4.437400 7.790757 24.587730 ( 0.0000, 0.0000, 0.0000) 43 O 1.953251 7.793750 24.589938 ( 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 -0.000905 -0.003525 21.396533 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197011 1.542434 21.444951 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194048 0.036516 24.912467 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002691 1.512513 24.669611 ( 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 -0.000694 3.102494 21.405413 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196051 4.678127 21.459159 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196051 3.161467 25.192475 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001913 6.220472 21.470942 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195814 7.777692 21.475003 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201031 6.223616 24.832263 ( 0.0000, 0.0000, 0.0000) 69 O 3.172553 6.359445 26.522541 ( 0.0000, 0.0000, 0.0000) 70 O 3.184672 3.176004 26.831521 ( 0.0000, 0.0000, 0.0000) 71 O 3.195891 -0.166748 26.586626 ( 0.0000, 0.0000, 0.0000) 72 O 1.956260 1.533651 24.759707 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005653 7.820721 24.774798 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000776 4.567011 24.761002 ( 0.0000, 0.0000, 0.0000) 75 H 0.717817 6.231768 26.730763 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:15:59 -2.77 +inf -547.275760 3 1 iter: 2 05:17:03 -2.25 -2.51 -560.491983 3 1 iter: 3 05:18:06 -2.46 -1.57 -547.287526 3 1 iter: 4 05:19:10 -3.11 -2.67 -547.153762 3 1 iter: 5 05:20:11 -3.75 -2.96 -547.139126 3 1 iter: 6 05:21:05 -4.12 -3.35 -547.130341 3 1 iter: 7 05:22:00 -4.69 -3.51 -547.132981 2 1 iter: 8 05:22:55 -4.82 -3.59 -547.132941 2 1 iter: 9 05:24:01 -5.04 -3.68 -547.130857 2 1 iter: 10 05:25:08 -5.40 -3.82 -547.132843 2 1 iter: 11 05:26:15 -5.49 -3.65 -547.131545 3 1 iter: 12 05:27:23 -5.47 -3.79 -547.130539 3 1 iter: 13 05:28:30 -5.70 -4.09 -547.131485 2 1 iter: 14 05:29:36 -6.10 -4.10 -547.130245 2 1 iter: 15 05:30:40 -6.59 -4.24 -547.131402 2 1 iter: 16 05:31:44 -6.66 -4.14 -547.130228 2 1 iter: 17 05:32:47 -6.89 -4.31 -547.130634 2 1 iter: 18 05:33:51 -6.95 -4.49 -547.130780 2 1 iter: 19 05:34:55 -7.18 -4.43 -547.130674 2 1 iter: 20 05:35:59 -7.46 -4.61 -547.130533 2 1 Converged after 20 iterations. Dipole moment: (-59.645364, -40.175713, -0.428670) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.923924 Potential: -603.923915 External: +0.000000 XC: -404.784459 Entropy (-ST): -1.747118 Local: +25.527477 -------------------------- Free energy: -548.004092 Extrapolated: -547.130533 Dipole-layer corrected work functions: 5.686591, 6.987138 eV Fermi level: -6.33686 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44165 0.49357 0 338 -6.40561 0.44359 0 339 -6.37180 0.39097 0 340 -6.27769 0.23749 1 337 -6.38411 0.41064 1 338 -6.37696 0.39928 1 339 -6.33915 0.33713 1 340 -6.32726 0.31734 Gap: 0.011 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00106 0.04285 -0.35136 1 O -0.00021 0.01265 0.49281 2 O -0.45989 -0.00695 -0.65624 3 O 0.45965 -0.00698 -0.65595 4 O -0.00075 0.00495 0.01883 5 O -0.00218 -0.08405 0.19472 6 O -0.04860 0.00232 -0.02063 7 O 0.04812 0.00203 -0.02047 8 O 0.00495 -0.10325 0.04847 9 O 0.00316 0.00127 -0.00297 10 O -0.02808 -0.01524 0.04751 11 O 0.02832 -0.01449 0.04717 12 O 0.01238 0.07896 0.05782 13 O -0.03537 0.00565 -0.02010 14 O 0.00093 -0.02529 -0.35490 15 O -0.00019 -0.00196 0.52072 16 O -0.45720 0.00634 -0.65772 17 O 0.45722 0.00602 -0.65804 18 O -0.00093 -0.00769 0.01756 19 O -0.00262 0.07238 0.17430 20 O -0.03334 0.00309 -0.04383 21 O 0.03335 0.00296 -0.04512 22 O 0.00141 0.04611 0.01111 23 O -0.00026 0.01712 0.01079 24 O 0.01419 0.01964 -0.03492 25 O -0.01634 0.01552 -0.04074 26 O 0.00184 -0.01198 0.07808 27 O 0.05901 0.01137 -0.00133 28 O -0.03671 -0.01374 -0.03045 29 O -0.00116 -0.01358 -0.36680 30 O 0.00060 -0.00614 0.49173 31 O -0.45746 -0.00132 -0.66616 32 O 0.45745 -0.00100 -0.66648 33 O -0.00240 -0.00107 -0.00732 34 O 0.00301 0.02348 0.61593 35 O 0.01299 0.00301 -0.07648 36 O -0.01289 0.00363 -0.07720 37 O 0.01496 0.01505 0.01003 38 O -0.00468 -0.00835 -0.03341 39 O 0.01809 0.00626 -0.02763 40 O -0.02206 0.00762 -0.03007 41 O 0.10148 0.04512 -0.34186 42 O 0.04833 -0.05039 -0.00760 43 O -0.02130 -0.03085 -0.04218 44 O -0.00004 -0.00886 1.43158 45 O 0.00027 0.00233 1.40076 46 O 0.00037 0.00340 1.43303 47 Ru -0.00006 -0.00068 1.63989 48 Ru 0.00012 0.04258 -2.38526 49 Ru 0.00088 -0.09840 0.29168 50 Ru 0.00104 0.02298 -0.42215 51 Ru -0.00008 -0.00424 0.06992 52 Ru 0.00056 0.01350 0.02733 53 Ru 0.01047 0.02145 -0.03970 54 Ru 0.00243 0.02007 0.02186 55 Ru -0.00012 -0.00110 1.64178 56 Ru -0.00072 -0.04781 -2.37826 57 Ru 0.00013 0.03268 0.30370 58 Ru -0.00199 0.14063 -0.29316 59 Ru 0.00086 0.01515 0.01463 60 Ru -0.00106 -0.00027 -0.00789 61 Ti 0.01826 -0.01437 0.00019 62 Ru 0.00068 0.00283 1.64914 63 Ru -0.00039 0.00636 -2.40308 64 Ru -0.00096 0.06486 0.34295 65 Ru -0.00229 -0.17833 -0.32511 66 Ru -0.00379 0.00794 -0.15537 67 Ru -0.00202 -0.01020 -0.01708 68 Ru 0.00835 0.02248 0.04811 69 O -0.02370 0.01710 0.04357 70 O 0.00377 -0.01038 0.00817 71 O 0.00202 0.03507 -0.03339 72 O 0.02748 0.01355 -0.02844 73 Ti 0.01779 -0.05697 0.16545 74 Ti 0.01190 -0.05460 0.24183 75 H -0.14888 -0.00052 0.00439 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197436 -0.007563 20.163346 ( 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 -0.001865 0.034548 23.335466 ( 0.0000, 0.0000, 0.0000) 9 O 3.195822 0.026491 22.734746 ( 0.0000, 0.0000, 0.0000) 10 O 1.235819 1.550700 21.381038 ( 0.0000, 0.0000, 0.0000) 11 O 5.158136 1.550785 21.381338 ( 0.0000, 0.0000, 0.0000) 12 O 0.000625 -0.015317 25.853548 ( 0.0000, 0.0000, 0.0000) 13 O 4.436432 1.534158 24.759311 ( 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 3.197237 3.119830 20.176731 ( 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 -0.000518 3.063948 23.352367 ( 0.0000, 0.0000, 0.0000) 23 O 3.197501 3.101772 22.552926 ( 0.0000, 0.0000, 0.0000) 24 O 1.229980 4.671325 21.433338 ( 0.0000, 0.0000, 0.0000) 25 O 5.162997 4.670381 21.432427 ( 0.0000, 0.0000, 0.0000) 26 O -0.003277 3.077154 25.843258 ( 0.0000, 0.0000, 0.0000) 27 O 4.457183 4.710794 24.731511 ( 0.0000, 0.0000, 0.0000) 28 O 1.940282 4.702692 24.734096 ( 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 3.196485 6.221712 20.168141 ( 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 -0.007598 6.220060 23.385272 ( 0.0000, 0.0000, 0.0000) 38 O 3.197474 6.216473 22.758257 ( 0.0000, 0.0000, 0.0000) 39 O 1.245732 7.763639 21.427506 ( 0.0000, 0.0000, 0.0000) 40 O 5.146566 7.763900 21.426014 ( 0.0000, 0.0000, 0.0000) 41 O 0.018717 6.238710 26.040363 ( 0.0000, 0.0000, 0.0000) 42 O 4.435253 7.787353 24.587161 ( 0.0000, 0.0000, 0.0000) 43 O 1.956256 7.791542 24.587851 ( 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 -0.000997 -0.005354 21.396657 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197071 1.542797 21.447806 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194419 0.037785 24.909535 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002493 1.513193 24.673479 ( 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 -0.000664 3.104787 21.400076 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195948 4.679096 21.459743 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196809 3.162371 25.193338 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002206 6.220915 21.471142 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195615 7.776333 21.475131 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200814 6.224129 24.832959 ( 0.0000, 0.0000, 0.0000) 69 O 3.169648 6.360637 26.523031 ( 0.0000, 0.0000, 0.0000) 70 O 3.184704 3.175095 26.832580 ( 0.0000, 0.0000, 0.0000) 71 O 3.196011 -0.165179 26.584559 ( 0.0000, 0.0000, 0.0000) 72 O 1.955502 1.534665 24.757492 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004243 7.821281 24.779939 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001009 4.559909 24.767307 ( 0.0000, 0.0000, 0.0000) 75 H 0.708473 6.231543 26.734336 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:38:33 -2.48 +inf -547.200373 3 1 iter: 2 05:39:37 -2.97 -2.76 -547.364583 3 1 iter: 3 05:40:40 -3.50 -2.46 -547.192764 3 1 iter: 4 05:41:44 -3.68 -2.81 -547.232907 2 1 iter: 5 05:42:48 -4.28 -2.53 -547.143055 3 1 iter: 6 05:43:52 -4.59 -3.26 -547.140192 2 1 iter: 7 05:44:56 -4.69 -3.40 -547.142195 3 1 iter: 8 05:46:00 -4.89 -3.57 -547.145381 2 1 iter: 9 05:47:04 -5.01 -3.50 -547.145531 3 1 iter: 10 05:48:08 -5.17 -3.64 -547.139190 3 1 iter: 11 05:49:12 -5.08 -3.31 -547.144630 3 1 iter: 12 05:50:16 -5.33 -3.73 -547.143393 2 1 iter: 13 05:51:20 -5.63 -3.98 -547.141883 2 1 iter: 14 05:52:23 -6.01 -4.03 -547.143630 2 1 iter: 15 05:53:27 -6.37 -3.92 -547.142442 2 1 iter: 16 05:54:31 -6.27 -4.17 -547.141954 2 1 iter: 17 05:55:35 -6.65 -4.20 -547.142420 2 1 iter: 18 05:56:39 -6.64 -4.36 -547.142766 2 1 iter: 19 05:57:43 -6.63 -4.27 -547.141800 2 1 iter: 20 05:58:47 -6.93 -4.32 -547.142345 2 1 iter: 21 05:59:51 -7.16 -4.47 -547.142197 2 1 iter: 22 06:00:55 -7.28 -4.57 -547.142305 2 1 iter: 23 06:01:59 -7.07 -4.58 -547.141949 2 1 iter: 24 06:03:03 -7.16 -4.43 -547.142570 2 1 iter: 25 06:04:07 -7.66 -4.62 -547.142237 2 1 Converged after 25 iterations. Dipole moment: (-60.317287, -39.893477, -0.420375) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.669477 Potential: -603.722802 External: +0.000000 XC: -404.733372 Entropy (-ST): -1.749640 Local: +25.519280 -------------------------- Free energy: -548.017058 Extrapolated: -547.142237 Dipole-layer corrected work functions: 5.686471, 6.961853 eV Fermi level: -6.32416 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42909 0.49376 0 338 -6.39412 0.44540 0 339 -6.35865 0.39024 0 340 -6.26574 0.23864 1 337 -6.37099 0.40998 1 338 -6.36190 0.39549 1 339 -6.32670 0.33756 1 340 -6.31360 0.31575 Gap: 0.012 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00106 0.04549 -0.35164 1 O -0.00020 0.01146 0.49364 2 O -0.45975 -0.00677 -0.65644 3 O 0.45950 -0.00681 -0.65611 4 O -0.00082 0.01203 0.00620 5 O -0.00242 -0.08118 0.19947 6 O -0.05103 0.00234 -0.01927 7 O 0.05051 0.00209 -0.01921 8 O 0.00741 -0.01881 0.07112 9 O 0.00399 -0.01392 0.00262 10 O -0.00315 -0.01148 0.02638 11 O 0.00271 -0.01084 0.02670 12 O 0.00916 -0.00082 0.03247 13 O -0.03211 0.02000 -0.01527 14 O 0.00093 -0.02775 -0.35773 15 O -0.00022 -0.00161 0.52252 16 O -0.45671 0.00653 -0.65784 17 O 0.45677 0.00625 -0.65818 18 O -0.00079 -0.01652 0.00722 19 O -0.00248 0.06614 0.14985 20 O -0.03346 0.00243 -0.04269 21 O 0.03337 0.00210 -0.04425 22 O 0.00179 -0.00068 0.09865 23 O 0.00008 0.01713 0.01814 24 O 0.00444 0.01941 -0.04604 25 O -0.00672 0.01863 -0.05243 26 O 0.01044 0.07058 0.00970 27 O 0.05156 -0.01068 0.01507 28 O -0.02799 -0.02949 -0.02506 29 O -0.00125 -0.01393 -0.36389 30 O 0.00069 -0.00573 0.49268 31 O -0.45743 -0.00162 -0.66623 32 O 0.45745 -0.00127 -0.66654 33 O -0.00164 -0.00330 -0.00910 34 O 0.00263 0.02543 0.60745 35 O 0.01289 0.00359 -0.07599 36 O -0.01284 0.00435 -0.07695 37 O 0.02495 0.01787 0.11752 38 O -0.00298 -0.01695 -0.01077 39 O 0.00609 0.00223 -0.03309 40 O -0.00744 0.00369 -0.03141 41 O 0.09654 0.03065 -0.21132 42 O 0.12130 -0.02494 0.01373 43 O -0.07394 -0.00679 -0.02202 44 O -0.00002 -0.00910 1.43318 45 O 0.00029 0.00224 1.40240 46 O 0.00038 0.00357 1.43568 47 Ru -0.00010 -0.00066 1.63910 48 Ru 0.00011 0.04301 -2.38293 49 Ru 0.00076 -0.09764 0.30629 50 Ru 0.00124 0.01081 -0.42712 51 Ru 0.00124 0.00022 0.10161 52 Ru -0.00004 0.01468 0.00335 53 Ru 0.00477 0.00343 -0.04772 54 Ru 0.00480 -0.00002 -0.06970 55 Ru -0.00017 -0.00104 1.64145 56 Ru -0.00081 -0.04870 -2.37771 57 Ru 0.00012 0.03483 0.31642 58 Ru -0.00173 0.15546 -0.30842 59 Ru 0.00073 0.00043 0.11602 60 Ru -0.00230 -0.01117 -0.01484 61 Ti 0.01765 -0.01553 -0.00950 62 Ru 0.00068 0.00296 1.64626 63 Ru -0.00044 0.00695 -2.40189 64 Ru -0.00124 0.06446 0.33912 65 Ru -0.00193 -0.17880 -0.33014 66 Ru -0.00250 0.01227 -0.15282 67 Ru -0.00261 0.00337 -0.02479 68 Ru 0.02111 0.03051 0.04146 69 O -0.02325 0.00956 0.05771 70 O 0.00575 -0.00611 -0.00772 71 O 0.00143 0.02827 -0.04094 72 O 0.03508 0.02340 -0.01844 73 Ti 0.00726 0.08683 0.02969 74 Ti -0.00693 -0.15615 0.12715 75 H -0.15587 0.00050 -0.02503 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197374 -0.007290 20.164842 ( 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 -0.001548 0.020036 23.340879 ( 0.0000, 0.0000, 0.0000) 9 O 3.196084 0.026671 22.735122 ( 0.0000, 0.0000, 0.0000) 10 O 1.233286 1.549694 21.385267 ( 0.0000, 0.0000, 0.0000) 11 O 5.160748 1.549826 21.385619 ( 0.0000, 0.0000, 0.0000) 12 O 0.001829 -0.008968 25.859309 ( 0.0000, 0.0000, 0.0000) 13 O 4.437068 1.535173 24.757589 ( 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 3.119409 20.178230 ( 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 -0.000328 3.071763 23.352735 ( 0.0000, 0.0000, 0.0000) 23 O 3.197542 3.103099 22.553896 ( 0.0000, 0.0000, 0.0000) 24 O 1.231001 4.672466 21.430956 ( 0.0000, 0.0000, 0.0000) 25 O 5.161705 4.671226 21.429680 ( 0.0000, 0.0000, 0.0000) 26 O -0.003039 3.075614 25.854132 ( 0.0000, 0.0000, 0.0000) 27 O 4.459728 4.712377 24.732477 ( 0.0000, 0.0000, 0.0000) 28 O 1.939472 4.702419 24.733770 ( 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 3.196288 6.221772 20.167552 ( 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 -0.007443 6.221595 23.377480 ( 0.0000, 0.0000, 0.0000) 38 O 3.197327 6.216171 22.757660 ( 0.0000, 0.0000, 0.0000) 39 O 1.246898 7.764457 21.425570 ( 0.0000, 0.0000, 0.0000) 40 O 5.145016 7.764856 21.423867 ( 0.0000, 0.0000, 0.0000) 41 O 0.028781 6.242375 26.023028 ( 0.0000, 0.0000, 0.0000) 42 O 4.435346 7.784038 24.587006 ( 0.0000, 0.0000, 0.0000) 43 O 1.957783 7.789617 24.585790 ( 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 -0.001058 -0.007155 21.398238 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197122 1.543331 21.450379 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194754 0.038791 24.906049 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002205 1.513622 24.675461 ( 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 -0.000627 3.106915 21.397285 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195803 4.679789 21.460078 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.197741 3.163141 25.194010 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002507 6.221548 21.469869 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195379 7.775199 21.474894 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200978 6.225092 24.834286 ( 0.0000, 0.0000, 0.0000) 69 O 3.166498 6.361816 26.524047 ( 0.0000, 0.0000, 0.0000) 70 O 3.184825 3.174175 26.833313 ( 0.0000, 0.0000, 0.0000) 71 O 3.196138 -0.163394 26.581874 ( 0.0000, 0.0000, 0.0000) 72 O 1.955198 1.536066 24.755207 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002872 7.824446 24.783790 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002486 4.549867 24.773633 ( 0.0000, 0.0000, 0.0000) 75 H 0.697623 6.231336 26.737497 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:06:40 -2.50 +inf -547.192647 3 1 iter: 2 06:07:44 -2.85 -2.82 -548.625842 3 1 iter: 3 06:08:46 -2.98 -2.10 -547.712685 3 1 iter: 4 06:09:43 -3.62 -2.18 -547.152841 3 1 iter: 5 06:10:37 -4.22 -3.07 -547.149636 3 1 iter: 6 06:11:33 -4.64 -3.46 -547.145688 3 1 iter: 7 06:12:40 -4.94 -3.31 -547.149323 3 1 iter: 8 06:13:47 -4.81 -3.50 -547.149929 2 1 iter: 9 06:14:54 -5.25 -3.61 -547.148021 2 1 iter: 10 06:16:00 -5.21 -3.67 -547.149117 3 1 iter: 11 06:17:07 -5.24 -3.72 -547.154396 2 1 iter: 12 06:18:09 -5.52 -3.41 -547.147622 3 1 iter: 13 06:19:13 -5.87 -3.80 -547.147939 3 1 iter: 14 06:20:16 -6.17 -4.09 -547.148826 2 1 iter: 15 06:21:20 -6.18 -3.93 -547.148104 2 1 iter: 16 06:22:24 -6.13 -4.16 -547.147038 2 1 iter: 17 06:23:27 -6.48 -4.20 -547.148207 2 1 iter: 18 06:24:31 -6.69 -4.17 -547.147616 2 1 iter: 19 06:25:35 -6.85 -4.38 -547.147069 2 1 iter: 20 06:26:39 -6.86 -4.15 -547.147349 2 1 iter: 21 06:27:43 -6.97 -4.51 -547.147609 2 1 iter: 22 06:28:47 -7.20 -4.60 -547.147228 2 1 iter: 23 06:29:51 -7.35 -4.51 -547.147557 2 1 iter: 24 06:30:54 -7.50 -4.71 -547.147659 2 1 Converged after 24 iterations. Dipole moment: (-61.039055, -39.453742, -0.415011) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.532835 Potential: -603.602664 External: +0.000000 XC: -404.714386 Entropy (-ST): -1.751474 Local: +25.512293 -------------------------- Free energy: -548.023396 Extrapolated: -547.147659 Dipole-layer corrected work functions: 5.685962, 6.945070 eV Fermi level: -6.31552 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42079 0.49420 0 338 -6.38619 0.44645 0 339 -6.34974 0.38983 0 340 -6.25740 0.23911 1 337 -6.36242 0.41011 1 338 -6.35135 0.39243 1 339 -6.31862 0.33850 1 340 -6.30400 0.31416 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00104 0.04802 -0.35155 1 O -0.00020 0.01043 0.49419 2 O -0.45981 -0.00663 -0.65602 3 O 0.45956 -0.00669 -0.65567 4 O -0.00081 0.02004 -0.00839 5 O -0.00266 -0.07705 0.21483 6 O -0.05332 0.00256 -0.01716 7 O 0.05274 0.00236 -0.01722 8 O 0.00852 0.15992 0.02971 9 O 0.00443 -0.02787 0.00256 10 O 0.01787 -0.00539 0.02047 11 O -0.01985 -0.00544 0.02120 12 O 0.00711 -0.07403 -0.00716 13 O -0.00994 0.02347 -0.01418 14 O 0.00092 -0.03063 -0.35819 15 O -0.00025 -0.00135 0.52407 16 O -0.45625 0.00671 -0.65744 17 O 0.45634 0.00647 -0.65781 18 O -0.00056 -0.02401 -0.00454 19 O -0.00221 0.05789 0.13626 20 O -0.03375 0.00127 -0.04079 21 O 0.03356 0.00069 -0.04269 22 O 0.00150 -0.10064 0.11098 23 O 0.00072 0.01424 0.01596 24 O -0.00510 0.01281 -0.05296 25 O -0.00175 0.01673 -0.06221 26 O 0.00881 0.06703 0.00396 27 O 0.01977 -0.02285 0.03363 28 O 0.01268 -0.03317 -0.01897 29 O -0.00134 -0.01379 -0.36154 30 O 0.00078 -0.00535 0.49367 31 O -0.45735 -0.00187 -0.66573 32 O 0.45740 -0.00149 -0.66603 33 O -0.00061 -0.00548 -0.00945 34 O 0.00194 0.02836 0.59923 35 O 0.01259 0.00444 -0.07488 36 O -0.01260 0.00541 -0.07615 37 O -0.00514 0.01664 0.18651 38 O 0.00058 -0.02102 0.00255 39 O -0.00523 0.00024 -0.03471 40 O 0.00785 0.00186 -0.02928 41 O 0.03426 -0.05485 -0.00147 42 O 0.12511 0.00092 0.03185 43 O -0.07766 0.02161 -0.00201 44 O -0.00002 -0.00881 1.43367 45 O 0.00031 0.00174 1.40285 46 O 0.00040 0.00362 1.43721 47 Ru -0.00014 -0.00037 1.64037 48 Ru 0.00009 0.04337 -2.37897 49 Ru 0.00071 -0.09613 0.32245 50 Ru 0.00147 0.00269 -0.42213 51 Ru 0.00163 0.01196 0.10096 52 Ru 0.00001 0.01275 -0.02146 53 Ru 0.00246 -0.00979 -0.04857 54 Ru 0.00626 -0.00869 -0.12619 55 Ru -0.00021 -0.00136 1.64274 56 Ru -0.00091 -0.04962 -2.37481 57 Ru 0.00017 0.03580 0.32996 58 Ru -0.00147 0.15990 -0.31904 59 Ru -0.00000 -0.01942 0.17597 60 Ru -0.00348 -0.01218 -0.01791 61 Ti 0.01408 -0.00152 -0.02245 62 Ru 0.00068 0.00317 1.64546 63 Ru -0.00051 0.00770 -2.39829 64 Ru -0.00141 0.06386 0.33540 65 Ru -0.00153 -0.17299 -0.33279 66 Ru -0.00077 0.01308 -0.10111 67 Ru -0.00253 0.00907 -0.02822 68 Ru 0.02828 0.00413 0.03852 69 O -0.01307 -0.00148 0.06228 70 O 0.00684 -0.00110 -0.01249 71 O 0.00192 0.01617 -0.04779 72 O 0.02693 0.01974 -0.00648 73 Ti -0.00212 0.16351 -0.06664 74 Ti -0.01635 -0.16940 0.03532 75 H -0.15485 0.00405 -0.04998 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197362 -0.006972 20.164713 ( 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 -0.001403 0.023050 23.341268 ( 0.0000, 0.0000, 0.0000) 9 O 3.196155 0.026242 22.735049 ( 0.0000, 0.0000, 0.0000) 10 O 1.233632 1.549580 21.385489 ( 0.0000, 0.0000, 0.0000) 11 O 5.160377 1.549713 21.385846 ( 0.0000, 0.0000, 0.0000) 12 O 0.001904 -0.009516 25.859090 ( 0.0000, 0.0000, 0.0000) 13 O 4.436515 1.535453 24.757363 ( 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 3.197172 3.119025 20.178140 ( 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 -0.000316 3.069855 23.354388 ( 0.0000, 0.0000, 0.0000) 23 O 3.197545 3.103320 22.554120 ( 0.0000, 0.0000, 0.0000) 24 O 1.230925 4.672703 21.430094 ( 0.0000, 0.0000, 0.0000) 25 O 5.161689 4.671524 21.428665 ( 0.0000, 0.0000, 0.0000) 26 O -0.002925 3.076392 25.853675 ( 0.0000, 0.0000, 0.0000) 27 O 4.460089 4.711928 24.732797 ( 0.0000, 0.0000, 0.0000) 28 O 1.939605 4.701818 24.733134 ( 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 3.196279 6.221667 20.167405 ( 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 -0.007355 6.221791 23.380996 ( 0.0000, 0.0000, 0.0000) 38 O 3.197313 6.215815 22.757380 ( 0.0000, 0.0000, 0.0000) 39 O 1.246857 7.764432 21.425005 ( 0.0000, 0.0000, 0.0000) 40 O 5.145105 7.764854 21.423392 ( 0.0000, 0.0000, 0.0000) 41 O 0.029364 6.241772 26.020734 ( 0.0000, 0.0000, 0.0000) 42 O 4.437509 7.783973 24.587379 ( 0.0000, 0.0000, 0.0000) 43 O 1.956434 7.789906 24.585529 ( 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 -0.001030 -0.006903 21.400293 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197121 1.543545 21.450062 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194827 0.038535 24.905348 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002105 1.513440 24.673971 ( 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 -0.000627 3.106576 21.400506 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195758 4.679539 21.459747 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.198007 3.162991 25.193637 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002514 6.221767 21.467486 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195351 7.775382 21.474392 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201384 6.225298 24.835414 ( 0.0000, 0.0000, 0.0000) 69 O 3.166468 6.361817 26.525189 ( 0.0000, 0.0000, 0.0000) 70 O 3.184957 3.174166 26.833064 ( 0.0000, 0.0000, 0.0000) 71 O 3.196171 -0.162990 26.581089 ( 0.0000, 0.0000, 0.0000) 72 O 1.955928 1.536314 24.755086 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002802 7.825170 24.784267 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002241 4.549014 24.776133 ( 0.0000, 0.0000, 0.0000) 75 H 0.694911 6.231418 26.736131 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:33:28 -3.47 +inf -547.224457 3 1 iter: 2 06:34:32 -2.47 -2.58 -556.284754 3 1 iter: 3 06:35:36 -2.70 -1.65 -547.203168 3 1 iter: 4 06:36:39 -3.51 -2.82 -547.167429 3 1 iter: 5 06:37:43 -3.89 -3.17 -547.151418 3 1 iter: 6 06:38:46 -4.43 -3.49 -547.152672 3 1 iter: 7 06:39:50 -4.85 -3.79 -547.151355 2 1 iter: 8 06:40:54 -5.13 -3.90 -547.152532 2 1 iter: 9 06:41:57 -5.35 -3.89 -547.150951 2 1 iter: 10 06:43:01 -5.80 -4.09 -547.151190 2 1 iter: 11 06:44:04 -5.98 -4.16 -547.152324 2 1 iter: 12 06:45:08 -6.10 -3.96 -547.151541 2 1 iter: 13 06:46:11 -6.30 -4.32 -547.150935 2 1 iter: 14 06:47:15 -6.69 -4.36 -547.151389 2 1 iter: 15 06:48:19 -6.94 -4.40 -547.151176 2 1 iter: 16 06:49:22 -7.02 -4.61 -547.150626 2 1 iter: 17 06:50:26 -7.51 -4.45 -547.151083 2 1 Converged after 17 iterations. Dipole moment: (-61.090319, -39.646427, -0.414955) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.674794 Potential: -603.719302 External: +0.000000 XC: -404.746128 Entropy (-ST): -1.751461 Local: +25.515283 -------------------------- Free energy: -548.026814 Extrapolated: -547.151083 Dipole-layer corrected work functions: 5.685751, 6.944690 eV Fermi level: -6.31522 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42051 0.49422 0 338 -6.38470 0.44469 0 339 -6.34960 0.39007 0 340 -6.25645 0.23811 1 337 -6.36226 0.41032 1 338 -6.35147 0.39309 1 339 -6.31863 0.33901 1 340 -6.30398 0.31462 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00105 0.04891 -0.35227 1 O -0.00021 0.01082 0.49345 2 O -0.46084 -0.00668 -0.65469 3 O 0.46061 -0.00673 -0.65433 4 O -0.00078 0.01636 -0.00879 5 O -0.00264 -0.07552 0.22704 6 O -0.05325 0.00254 -0.01811 7 O 0.05264 0.00235 -0.01817 8 O 0.00871 0.10019 0.02833 9 O 0.00553 -0.01954 0.01015 10 O 0.01043 -0.00444 0.03733 11 O -0.01088 -0.00503 0.03814 12 O 0.00854 -0.03431 0.01195 13 O 0.00837 0.01900 -0.02008 14 O 0.00090 -0.03081 -0.35901 15 O -0.00026 -0.00157 0.52307 16 O -0.45714 0.00681 -0.65631 17 O 0.45723 0.00657 -0.65669 18 O -0.00094 -0.02078 -0.00101 19 O -0.00209 0.05502 0.16530 20 O -0.03433 0.00133 -0.04107 21 O 0.03411 0.00073 -0.04294 22 O 0.00075 -0.05472 0.09624 23 O 0.00143 0.01233 0.00919 24 O -0.00496 0.00672 -0.04239 25 O -0.00292 0.00999 -0.05161 26 O 0.00927 0.04011 0.04832 27 O 0.00631 -0.01382 0.03754 28 O 0.02797 -0.02914 -0.01461 29 O -0.00134 -0.01452 -0.36196 30 O 0.00077 -0.00545 0.49272 31 O -0.45814 -0.00195 -0.66468 32 O 0.45820 -0.00158 -0.66498 33 O -0.00095 -0.00104 -0.01004 34 O 0.00200 0.03027 0.58640 35 O 0.01227 0.00434 -0.07454 36 O -0.01229 0.00535 -0.07588 37 O 0.00699 0.02433 0.02911 38 O 0.00229 -0.01587 -0.00190 39 O -0.00429 0.00688 -0.02793 40 O 0.00616 0.00819 -0.02302 41 O -0.00558 -0.03717 -0.02573 42 O 0.05758 -0.00753 0.02832 43 O -0.01934 0.01208 -0.00086 44 O -0.00004 -0.00848 1.43226 45 O 0.00032 0.00158 1.40152 46 O 0.00040 0.00347 1.43531 47 Ru -0.00014 -0.00031 1.64317 48 Ru 0.00009 0.04336 -2.37870 49 Ru 0.00073 -0.09607 0.31913 50 Ru 0.00148 0.00405 -0.41330 51 Ru 0.00053 0.00603 0.04598 52 Ru 0.00031 0.00568 -0.01595 53 Ru 0.00379 -0.01111 -0.04699 54 Ru 0.00678 -0.00797 -0.06927 55 Ru -0.00020 -0.00144 1.64556 56 Ru -0.00092 -0.04913 -2.37445 57 Ru 0.00020 0.03478 0.32592 58 Ru -0.00150 0.15226 -0.31684 59 Ru -0.00151 -0.00923 0.10558 60 Ru -0.00351 -0.00671 -0.01450 61 Ti 0.00961 0.00536 -0.01611 62 Ru 0.00068 0.00316 1.64832 63 Ru -0.00053 0.00730 -2.39798 64 Ru -0.00142 0.06398 0.33338 65 Ru -0.00150 -0.16687 -0.33309 66 Ru -0.00096 0.00782 0.02228 67 Ru -0.00116 0.00258 -0.02095 68 Ru 0.01870 -0.00046 0.01739 69 O -0.01479 -0.00048 0.05251 70 O 0.00607 -0.00383 -0.01099 71 O 0.00286 0.01196 -0.04509 72 O 0.00921 0.01634 -0.01400 73 Ti 0.00335 0.11328 -0.08373 74 Ti -0.00447 -0.11539 -0.00633 75 H -0.10537 0.00423 0.00683 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197295 -0.006034 20.165079 ( 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 -0.000854 0.021395 23.345279 ( 0.0000, 0.0000, 0.0000) 9 O 3.196518 0.025314 22.735534 ( 0.0000, 0.0000, 0.0000) 10 O 1.232963 1.548854 21.389020 ( 0.0000, 0.0000, 0.0000) 11 O 5.161048 1.548994 21.389440 ( 0.0000, 0.0000, 0.0000) 12 O 0.002873 -0.008319 25.862103 ( 0.0000, 0.0000, 0.0000) 13 O 4.436866 1.536862 24.755669 ( 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 3.197110 3.117826 20.178785 ( 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 -0.000173 3.070466 23.359029 ( 0.0000, 0.0000, 0.0000) 23 O 3.197618 3.104571 22.555120 ( 0.0000, 0.0000, 0.0000) 24 O 1.231208 4.673677 21.426812 ( 0.0000, 0.0000, 0.0000) 25 O 5.160925 4.672510 21.424777 ( 0.0000, 0.0000, 0.0000) 26 O -0.002444 3.077655 25.860589 ( 0.0000, 0.0000, 0.0000) 27 O 4.461802 4.711926 24.734843 ( 0.0000, 0.0000, 0.0000) 28 O 1.940301 4.700279 24.732154 ( 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 3.196143 6.221572 20.166664 ( 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 -0.007250 6.223503 23.381111 ( 0.0000, 0.0000, 0.0000) 38 O 3.197318 6.214867 22.756997 ( 0.0000, 0.0000, 0.0000) 39 O 1.247239 7.765046 21.422668 ( 0.0000, 0.0000, 0.0000) 40 O 5.144630 7.765602 21.421180 ( 0.0000, 0.0000, 0.0000) 41 O 0.034342 6.241724 26.009830 ( 0.0000, 0.0000, 0.0000) 42 O 4.441147 7.782105 24.588567 ( 0.0000, 0.0000, 0.0000) 43 O 1.955440 7.789690 24.584363 ( 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 -0.001020 -0.007473 21.404036 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197155 1.544188 21.450565 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195143 0.038461 24.901582 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001653 1.513336 24.671220 ( 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 -0.000651 3.107094 21.404957 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195527 4.679485 21.459206 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.198981 3.163580 25.193204 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002702 6.222527 21.465874 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195157 7.775039 21.473206 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202425 6.225844 24.837830 ( 0.0000, 0.0000, 0.0000) 69 O 3.164290 6.362349 26.527761 ( 0.0000, 0.0000, 0.0000) 70 O 3.185308 3.173573 26.832875 ( 0.0000, 0.0000, 0.0000) 71 O 3.196349 -0.161447 26.577514 ( 0.0000, 0.0000, 0.0000) 72 O 1.956490 1.537783 24.753414 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001983 7.831773 24.783510 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002636 4.538521 24.780565 ( 0.0000, 0.0000, 0.0000) 75 H 0.684301 6.231507 26.737452 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:52:59 -2.68 +inf -547.204520 3 1 iter: 2 06:54:03 -2.57 -2.69 -552.958326 3 1 iter: 3 06:55:06 -2.79 -1.75 -547.164770 3 1 iter: 4 06:56:09 -3.63 -3.11 -547.162053 3 1 iter: 5 06:57:13 -4.03 -3.37 -547.154343 2 1 iter: 6 06:58:16 -4.50 -3.44 -547.157035 3 1 iter: 7 06:59:20 -4.91 -3.48 -547.155172 3 1 iter: 8 07:00:23 -5.03 -3.54 -547.156699 3 1 iter: 9 07:01:26 -5.26 -3.72 -547.155056 2 1 iter: 10 07:02:30 -5.55 -3.81 -547.156851 2 1 iter: 11 07:03:33 -5.80 -3.78 -547.155411 2 1 iter: 12 07:04:37 -5.73 -3.99 -547.155888 2 1 iter: 13 07:05:34 -5.98 -4.09 -547.155465 3 1 iter: 14 07:06:29 -6.21 -3.95 -547.155870 2 1 iter: 15 07:07:24 -6.45 -4.21 -547.154571 2 1 iter: 16 07:08:30 -6.82 -4.08 -547.155719 2 1 iter: 17 07:09:37 -6.84 -4.32 -547.155386 2 1 iter: 18 07:10:43 -6.81 -4.52 -547.155294 2 1 iter: 19 07:11:49 -7.18 -4.54 -547.155308 2 1 iter: 20 07:12:52 -7.32 -4.44 -547.155406 2 1 iter: 21 07:13:55 -7.33 -4.67 -547.154925 2 1 iter: 22 07:14:59 -7.61 -4.40 -547.155405 2 1 Converged after 22 iterations. Dipole moment: (-61.508708, -39.653381, -0.416901) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.730417 Potential: -603.749337 External: +0.000000 XC: -404.772888 Entropy (-ST): -1.751748 Local: +25.512278 -------------------------- Free energy: -548.031280 Extrapolated: -547.155405 Dipole-layer corrected work functions: 5.686145, 6.950987 eV Fermi level: -6.31857 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42395 0.49434 0 338 -6.38738 0.44370 0 339 -6.35297 0.39012 0 340 -6.25876 0.23652 1 337 -6.36616 0.41118 1 338 -6.35452 0.39262 1 339 -6.32304 0.34079 1 340 -6.30696 0.31401 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00102 0.05166 -0.35355 1 O -0.00022 0.00998 0.49264 2 O -0.46074 -0.00674 -0.65571 3 O 0.46053 -0.00681 -0.65532 4 O -0.00042 0.01245 -0.01503 5 O -0.00284 -0.06952 0.25648 6 O -0.05310 0.00267 -0.02001 7 O 0.05239 0.00250 -0.02023 8 O 0.00580 0.11345 -0.03982 9 O 0.00480 -0.01491 -0.00371 10 O 0.01209 0.00633 0.05121 11 O -0.00931 0.00461 0.05120 12 O 0.00906 -0.00963 0.01374 13 O 0.03693 0.00238 -0.02524 14 O 0.00089 -0.03316 -0.35953 15 O -0.00031 -0.00078 0.52240 16 O -0.45653 0.00747 -0.65735 17 O 0.45663 0.00724 -0.65775 18 O -0.00137 -0.01203 -0.00857 19 O -0.00190 0.04463 0.20216 20 O -0.03431 0.00021 -0.04058 21 O 0.03401 -0.00051 -0.04261 22 O -0.00107 -0.07860 0.00485 23 O 0.00208 0.00363 -0.00873 24 O -0.00834 -0.00741 -0.02126 25 O 0.00197 -0.00737 -0.02630 26 O 0.00812 -0.04515 0.06148 27 O -0.02489 0.00011 0.03430 28 O 0.05980 -0.00780 -0.01157 29 O -0.00139 -0.01513 -0.36426 30 O 0.00084 -0.00538 0.49206 31 O -0.45751 -0.00253 -0.66577 32 O 0.45760 -0.00217 -0.66604 33 O -0.00034 0.00095 -0.00640 34 O 0.00161 0.03388 0.57625 35 O 0.01232 0.00519 -0.07416 36 O -0.01239 0.00636 -0.07576 37 O 0.00667 0.00901 -0.10363 38 O 0.00720 -0.00181 -0.00187 39 O -0.00843 0.01018 -0.00405 40 O 0.00910 0.01054 0.00004 41 O -0.04588 -0.05813 -0.02235 42 O -0.04533 0.00787 0.01819 43 O 0.05904 0.00600 0.00705 44 O -0.00007 -0.00840 1.43154 45 O 0.00034 0.00164 1.40102 46 O 0.00043 0.00327 1.43466 47 Ru -0.00018 -0.00075 1.64302 48 Ru 0.00006 0.04333 -2.37992 49 Ru 0.00072 -0.09478 0.32285 50 Ru 0.00171 0.00519 -0.39364 51 Ru -0.00001 0.01485 -0.02793 52 Ru 0.00065 -0.00334 -0.01357 53 Ru 0.00781 -0.00140 -0.04663 54 Ru 0.00937 0.00643 0.01174 55 Ru -0.00020 -0.00113 1.64530 56 Ru -0.00100 -0.04837 -2.37654 57 Ru 0.00035 0.03345 0.32895 58 Ru -0.00147 0.14322 -0.31112 59 Ru -0.00361 -0.00788 0.02102 60 Ru -0.00454 0.00602 -0.01592 61 Ti 0.00172 0.01222 -0.00959 62 Ru 0.00068 0.00331 1.64680 63 Ru -0.00058 0.00675 -2.39962 64 Ru -0.00141 0.06365 0.32726 65 Ru -0.00123 -0.15800 -0.32891 66 Ru -0.00049 0.00185 0.11737 67 Ru 0.00100 -0.00883 -0.01178 68 Ru 0.00062 -0.03272 0.03002 69 O -0.00591 -0.00763 0.01314 70 O 0.00410 -0.00018 -0.00933 71 O 0.00166 -0.00356 -0.03282 72 O -0.01677 -0.00357 -0.01386 73 Ti 0.01099 0.01356 -0.05940 74 Ti 0.01363 0.02276 -0.02284 75 H -0.05839 0.00799 0.04496 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197267 -0.005520 20.164926 ( 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 -0.000589 0.023075 23.345835 ( 0.0000, 0.0000, 0.0000) 9 O 3.196709 0.024743 22.735600 ( 0.0000, 0.0000, 0.0000) 10 O 1.233003 1.548741 21.390916 ( 0.0000, 0.0000, 0.0000) 11 O 5.161051 1.548856 21.391353 ( 0.0000, 0.0000, 0.0000) 12 O 0.003318 -0.008340 25.863180 ( 0.0000, 0.0000, 0.0000) 13 O 4.437529 1.537352 24.754742 ( 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 3.197068 3.117239 20.178818 ( 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 -0.000146 3.069129 23.360640 ( 0.0000, 0.0000, 0.0000) 23 O 3.197673 3.105020 22.555298 ( 0.0000, 0.0000, 0.0000) 24 O 1.231146 4.673866 21.425411 ( 0.0000, 0.0000, 0.0000) 25 O 5.160736 4.672707 21.423105 ( 0.0000, 0.0000, 0.0000) 26 O -0.002154 3.077448 25.863542 ( 0.0000, 0.0000, 0.0000) 27 O 4.461971 4.711884 24.736055 ( 0.0000, 0.0000, 0.0000) 28 O 1.941460 4.699649 24.731645 ( 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 3.196097 6.221545 20.166329 ( 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 -0.007120 6.224159 23.379966 ( 0.0000, 0.0000, 0.0000) 38 O 3.197438 6.214525 22.756867 ( 0.0000, 0.0000, 0.0000) 39 O 1.247202 7.765385 21.421865 ( 0.0000, 0.0000, 0.0000) 40 O 5.144654 7.765988 21.420490 ( 0.0000, 0.0000, 0.0000) 41 O 0.035133 6.240646 26.006303 ( 0.0000, 0.0000, 0.0000) 42 O 4.441758 7.781703 24.589268 ( 0.0000, 0.0000, 0.0000) 43 O 1.955906 7.789760 24.584140 ( 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 -0.001013 -0.007356 21.404886 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197175 1.544353 21.450449 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195373 0.038434 24.899615 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001356 1.513422 24.670330 ( 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 -0.000717 3.107070 21.406947 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195378 4.679543 21.458741 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.199324 3.163921 25.192875 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002768 6.222805 21.466945 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195111 7.774811 21.472605 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202798 6.225477 24.839112 ( 0.0000, 0.0000, 0.0000) 69 O 3.163534 6.362376 26.528845 ( 0.0000, 0.0000, 0.0000) 70 O 3.185489 3.173401 26.832647 ( 0.0000, 0.0000, 0.0000) 71 O 3.196429 -0.161029 26.575862 ( 0.0000, 0.0000, 0.0000) 72 O 1.956445 1.538186 24.752695 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001574 7.834322 24.782213 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002935 4.535396 24.781588 ( 0.0000, 0.0000, 0.0000) 75 H 0.679962 6.231673 26.738484 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:17:29 -3.51 +inf -547.160382 3 1 iter: 2 07:18:32 -3.22 -3.01 -548.813580 3 1 iter: 3 07:19:36 -3.39 -2.04 -547.161637 3 1 iter: 4 07:20:39 -4.17 -3.35 -547.158949 3 1 iter: 5 07:21:43 -4.81 -3.68 -547.157955 3 1 iter: 6 07:22:46 -5.13 -3.97 -547.156273 2 1 iter: 7 07:23:51 -5.63 -3.87 -547.158456 2 1 iter: 8 07:24:55 -5.78 -3.99 -547.157195 2 1 iter: 9 07:25:58 -6.10 -4.21 -547.156762 2 1 iter: 10 07:27:02 -6.37 -4.08 -547.157710 2 1 iter: 11 07:28:06 -6.41 -3.97 -547.157625 2 1 iter: 12 07:29:09 -6.36 -4.29 -547.156777 2 1 iter: 13 07:30:13 -6.92 -4.47 -547.157125 2 1 iter: 14 07:31:17 -7.33 -4.74 -547.157077 2 1 iter: 15 07:32:20 -7.49 -4.78 -547.156902 2 1 Converged after 15 iterations. Dipole moment: (-61.645287, -39.793663, -0.416965) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.844519 Potential: -603.848149 External: +0.000000 XC: -404.788262 Entropy (-ST): -1.752167 Local: +25.511074 -------------------------- Free energy: -548.032985 Extrapolated: -547.156902 Dipole-layer corrected work functions: 5.686751, 6.951786 eV Fermi level: -6.31927 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42430 0.49390 0 338 -6.38818 0.44384 0 339 -6.35350 0.38984 0 340 -6.25892 0.23570 1 337 -6.36700 0.41141 1 338 -6.35546 0.39301 1 339 -6.32413 0.34143 1 340 -6.30756 0.31384 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00101 0.05249 -0.35579 1 O -0.00023 0.01042 0.49200 2 O -0.46112 -0.00681 -0.65627 3 O 0.46093 -0.00689 -0.65588 4 O -0.00012 0.00802 -0.01089 5 O -0.00299 -0.06338 0.25826 6 O -0.05239 0.00271 -0.02199 7 O 0.05162 0.00253 -0.02237 8 O 0.00571 0.07630 -0.03466 9 O 0.00566 -0.01382 -0.00182 10 O 0.01027 0.00756 0.05050 11 O -0.00692 0.00566 0.04977 12 O 0.01123 -0.01796 0.01021 13 O 0.02826 0.00224 -0.02217 14 O 0.00087 -0.03345 -0.36182 15 O -0.00034 -0.00112 0.52181 16 O -0.45678 0.00718 -0.65794 17 O 0.45689 0.00694 -0.65835 18 O -0.00184 -0.01100 -0.00721 19 O -0.00194 0.03688 0.21302 20 O -0.03470 -0.00051 -0.04241 21 O 0.03434 -0.00125 -0.04448 22 O -0.00081 -0.03730 -0.00670 23 O 0.00248 0.00474 -0.01342 24 O -0.00844 -0.01065 -0.01063 25 O 0.00268 -0.01162 -0.01384 26 O 0.00900 -0.02174 0.05216 27 O -0.00484 -0.00205 0.02886 28 O 0.03924 -0.01406 -0.01834 29 O -0.00140 -0.01559 -0.36599 30 O 0.00083 -0.00538 0.49152 31 O -0.45766 -0.00215 -0.66644 32 O 0.45777 -0.00181 -0.66670 33 O -0.00036 0.00365 -0.00861 34 O 0.00142 0.03623 0.58047 35 O 0.01214 0.00583 -0.07581 36 O -0.01224 0.00705 -0.07761 37 O 0.00216 0.01090 -0.09761 38 O 0.00759 -0.00054 -0.00544 39 O -0.00860 0.01327 0.00321 40 O 0.00881 0.01346 0.00657 41 O -0.03555 -0.04832 -0.01597 42 O -0.04195 -0.00310 0.01345 43 O 0.05138 -0.00569 0.00412 44 O -0.00008 -0.00755 1.42999 45 O 0.00036 0.00081 1.39971 46 O 0.00043 0.00319 1.43351 47 Ru -0.00019 0.00000 1.64353 48 Ru 0.00004 0.04330 -2.38430 49 Ru 0.00074 -0.09349 0.31835 50 Ru 0.00186 0.00655 -0.38822 51 Ru 0.00013 0.01634 -0.05863 52 Ru 0.00096 -0.00405 -0.01301 53 Ru 0.01038 0.01090 -0.03144 54 Ru 0.00937 0.00896 0.04215 55 Ru -0.00021 -0.00189 1.64586 56 Ru -0.00102 -0.04906 -2.37988 57 Ru 0.00041 0.03177 0.32564 58 Ru -0.00137 0.14224 -0.30802 59 Ru -0.00335 -0.00371 -0.02762 60 Ru -0.00371 0.00547 -0.01699 61 Ti 0.00135 -0.00690 -0.00501 62 Ru 0.00067 0.00332 1.64666 63 Ru -0.00059 0.00752 -2.40292 64 Ru -0.00135 0.06378 0.32241 65 Ru -0.00107 -0.15830 -0.32768 66 Ru -0.00053 -0.00412 0.08226 67 Ru 0.00163 -0.01075 -0.00925 68 Ru -0.00324 -0.01925 0.01219 69 O -0.00878 -0.00669 0.01346 70 O 0.00256 -0.00265 -0.00991 71 O 0.00177 -0.00411 -0.03353 72 O -0.00987 -0.00337 -0.01104 73 Ti 0.01312 -0.01537 -0.03606 74 Ti 0.01958 0.04466 -0.01032 75 H -0.06068 0.00839 0.04242 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197207 -0.004334 20.164614 ( 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 0.000104 0.026200 23.346921 ( 0.0000, 0.0000, 0.0000) 9 O 3.197256 0.023281 22.735764 ( 0.0000, 0.0000, 0.0000) 10 O 1.233036 1.548584 21.396208 ( 0.0000, 0.0000, 0.0000) 11 O 5.161184 1.548608 21.396660 ( 0.0000, 0.0000, 0.0000) 12 O 0.004625 -0.008508 25.866034 ( 0.0000, 0.0000, 0.0000) 13 O 4.439342 1.538538 24.752287 ( 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 3.196932 3.115762 20.178902 ( 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 -0.000078 3.067012 23.363727 ( 0.0000, 0.0000, 0.0000) 23 O 3.197850 3.106206 22.555427 ( 0.0000, 0.0000, 0.0000) 24 O 1.230940 4.674108 21.422225 ( 0.0000, 0.0000, 0.0000) 25 O 5.160287 4.672903 21.419289 ( 0.0000, 0.0000, 0.0000) 26 O -0.001333 3.077009 25.871493 ( 0.0000, 0.0000, 0.0000) 27 O 4.462902 4.711835 24.739151 ( 0.0000, 0.0000, 0.0000) 28 O 1.944137 4.697893 24.730068 ( 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 3.195976 6.221608 20.165360 ( 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 -0.006961 6.225912 23.375530 ( 0.0000, 0.0000, 0.0000) 38 O 3.197828 6.213779 22.756401 ( 0.0000, 0.0000, 0.0000) 39 O 1.247051 7.766475 21.420189 ( 0.0000, 0.0000, 0.0000) 40 O 5.144740 7.767192 21.419082 ( 0.0000, 0.0000, 0.0000) 41 O 0.037321 6.237857 25.997468 ( 0.0000, 0.0000, 0.0000) 42 O 4.442495 7.780306 24.590918 ( 0.0000, 0.0000, 0.0000) 43 O 1.957702 7.789425 24.583521 ( 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 -0.000994 -0.006910 21.405186 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197247 1.544676 21.450174 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196132 0.038941 24.894859 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000525 1.513861 24.669847 ( 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 -0.000906 3.107191 21.409542 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194997 4.679813 21.457439 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.200158 3.164177 25.192218 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002943 6.223261 21.469645 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195033 7.773998 21.471174 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203490 6.224686 24.841809 ( 0.0000, 0.0000, 0.0000) 69 O 3.161420 6.362422 26.531512 ( 0.0000, 0.0000, 0.0000) 70 O 3.185900 3.172860 26.832033 ( 0.0000, 0.0000, 0.0000) 71 O 3.196642 -0.160079 26.571469 ( 0.0000, 0.0000, 0.0000) 72 O 1.956300 1.539113 24.750849 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000319 7.839403 24.779524 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004161 4.528930 24.784311 ( 0.0000, 0.0000, 0.0000) 75 H 0.668496 6.232171 26.741581 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:34:50 -2.79 +inf -547.549757 2 1 iter: 2 07:35:53 -1.97 -2.34 -578.357466 3 1 iter: 3 07:36:56 -2.23 -1.44 -547.507138 4 1 iter: 4 07:38:00 -2.74 -2.38 -547.178996 3 1 iter: 5 07:39:03 -3.45 -3.10 -547.168649 3 1 iter: 6 07:40:07 -3.86 -3.23 -547.165060 3 1 iter: 7 07:41:11 -4.33 -3.47 -547.160187 2 1 iter: 8 07:42:12 -4.56 -3.42 -547.160649 2 1 iter: 9 07:43:08 -4.85 -3.70 -547.160785 2 1 iter: 10 07:44:02 -5.10 -3.79 -547.159182 2 1 iter: 11 07:44:57 -5.29 -3.72 -547.162045 2 1 iter: 12 07:45:58 -5.51 -3.68 -547.162605 2 1 iter: 13 07:47:04 -5.97 -3.76 -547.159916 2 1 iter: 14 07:48:11 -5.96 -4.02 -547.160233 2 1 iter: 15 07:49:17 -5.92 -4.11 -547.160913 2 1 iter: 16 07:50:24 -6.27 -4.07 -547.159858 2 1 iter: 17 07:51:30 -6.74 -4.38 -547.160449 2 1 iter: 18 07:52:33 -6.91 -4.25 -547.160176 2 1 iter: 19 07:53:37 -6.94 -4.45 -547.160121 2 1 iter: 20 07:54:40 -7.27 -4.60 -547.159892 2 1 iter: 21 07:55:44 -7.39 -4.53 -547.160232 2 1 iter: 22 07:56:47 -7.47 -4.70 -547.159948 2 1 Converged after 22 iterations. Dipole moment: (-62.034401, -40.082296, -0.417088) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.889128 Potential: -603.868255 External: +0.000000 XC: -404.810945 Entropy (-ST): -1.751515 Local: +25.505882 -------------------------- Free energy: -548.035706 Extrapolated: -547.159948 Dipole-layer corrected work functions: 5.686788, 6.952198 eV Fermi level: -6.31949 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42467 0.49408 0 338 -6.38799 0.44323 0 339 -6.35373 0.38985 0 340 -6.25853 0.23477 1 337 -6.36791 0.41249 1 338 -6.35545 0.39263 1 339 -6.32483 0.34222 1 340 -6.30735 0.31312 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00093 0.05501 -0.35659 1 O -0.00025 0.00969 0.49063 2 O -0.46094 -0.00691 -0.65713 3 O 0.46079 -0.00699 -0.65672 4 O 0.00033 -0.00048 -0.00448 5 O -0.00323 -0.05396 0.26268 6 O -0.05167 0.00288 -0.02379 7 O 0.05074 0.00255 -0.02452 8 O 0.00411 0.02811 -0.03231 9 O 0.00532 -0.00969 -0.00687 10 O 0.00316 0.01437 0.03331 11 O 0.00124 0.01365 0.02997 12 O 0.01574 -0.03955 -0.00384 13 O 0.01647 -0.00459 -0.01368 14 O 0.00082 -0.03521 -0.36141 15 O -0.00036 -0.00013 0.52104 16 O -0.45645 0.00744 -0.65873 17 O 0.45658 0.00722 -0.65915 18 O -0.00283 -0.00465 -0.00762 19 O -0.00208 0.02533 0.23062 20 O -0.03422 -0.00146 -0.04113 21 O 0.03374 -0.00221 -0.04339 22 O 0.00032 0.00193 -0.03254 23 O 0.00197 -0.00127 -0.01992 24 O -0.00613 -0.01672 0.00576 25 O 0.00685 -0.02053 0.00608 26 O 0.01267 0.00724 0.01877 27 O 0.01503 -0.00033 0.01774 28 O 0.01258 -0.01743 -0.02964 29 O -0.00147 -0.01613 -0.36552 30 O 0.00082 -0.00545 0.48967 31 O -0.45723 -0.00231 -0.66725 32 O 0.45738 -0.00198 -0.66749 33 O 0.00015 0.00345 -0.00765 34 O 0.00100 0.03926 0.58129 35 O 0.01277 0.00656 -0.07510 36 O -0.01300 0.00796 -0.07715 37 O -0.00795 0.00981 -0.07196 38 O 0.00763 0.00302 -0.01155 39 O -0.01079 0.01320 0.01682 40 O 0.00942 0.01412 0.01810 41 O -0.04086 -0.02022 0.01042 42 O -0.03350 -0.00841 0.00360 43 O 0.02657 -0.01363 -0.00124 44 O -0.00011 -0.00765 1.43080 45 O 0.00039 0.00098 1.40088 46 O 0.00043 0.00303 1.43489 47 Ru -0.00024 -0.00028 1.64390 48 Ru -0.00003 0.04306 -2.38286 49 Ru 0.00064 -0.09079 0.31538 50 Ru 0.00227 0.01062 -0.38211 51 Ru 0.00149 0.02066 -0.06425 52 Ru 0.00073 -0.00342 0.01160 53 Ru 0.01198 0.01206 -0.01607 54 Ru 0.01009 0.01719 0.06530 55 Ru -0.00023 -0.00173 1.64626 56 Ru -0.00108 -0.04863 -2.37948 57 Ru 0.00050 0.02849 0.32426 58 Ru -0.00111 0.14623 -0.29830 59 Ru -0.00181 -0.00629 -0.06949 60 Ru -0.00205 0.00751 -0.00906 61 Ti 0.00361 -0.01993 -0.00310 62 Ru 0.00065 0.00343 1.64543 63 Ru -0.00060 0.00740 -2.40236 64 Ru -0.00121 0.06436 0.31373 65 Ru -0.00059 -0.16598 -0.32245 66 Ru -0.00080 -0.00422 0.01374 67 Ru 0.00213 -0.01424 0.00469 68 Ru 0.00279 -0.00651 0.01605 69 O -0.00633 -0.01162 -0.00793 70 O -0.00073 -0.00023 -0.00189 71 O 0.00003 -0.01500 -0.01972 72 O -0.00337 -0.00878 -0.00784 73 Ti 0.00939 -0.01945 0.00968 74 Ti 0.01589 0.05945 0.02589 75 H -0.07292 0.00921 0.03293 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197170 -0.003482 20.164286 ( 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 0.000685 0.029245 23.346970 ( 0.0000, 0.0000, 0.0000) 9 O 3.197757 0.022020 22.735695 ( 0.0000, 0.0000, 0.0000) 10 O 1.233130 1.548786 21.400668 ( 0.0000, 0.0000, 0.0000) 11 O 5.161302 1.548734 21.401056 ( 0.0000, 0.0000, 0.0000) 12 O 0.005897 -0.009476 25.867978 ( 0.0000, 0.0000, 0.0000) 13 O 4.440983 1.539274 24.750237 ( 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 3.196774 3.114605 20.178785 ( 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 -0.000023 3.065304 23.365252 ( 0.0000, 0.0000, 0.0000) 23 O 3.198013 3.107012 22.555112 ( 0.0000, 0.0000, 0.0000) 24 O 1.230669 4.673937 21.420019 ( 0.0000, 0.0000, 0.0000) 25 O 5.160118 4.672617 21.416633 ( 0.0000, 0.0000, 0.0000) 26 O -0.000467 3.076772 25.877523 ( 0.0000, 0.0000, 0.0000) 27 O 4.463839 4.711803 24.741750 ( 0.0000, 0.0000, 0.0000) 28 O 1.946368 4.696286 24.728292 ( 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 3.195894 6.221703 20.164518 ( 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 -0.007011 6.227357 23.370993 ( 0.0000, 0.0000, 0.0000) 38 O 3.198266 6.213302 22.755807 ( 0.0000, 0.0000, 0.0000) 39 O 1.246712 7.767513 21.419322 ( 0.0000, 0.0000, 0.0000) 40 O 5.145004 7.768335 21.418436 ( 0.0000, 0.0000, 0.0000) 41 O 0.038024 6.235411 25.991365 ( 0.0000, 0.0000, 0.0000) 42 O 4.442387 7.779178 24.592187 ( 0.0000, 0.0000, 0.0000) 43 O 1.959486 7.788943 24.583041 ( 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 -0.000945 -0.006130 21.404301 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197312 1.544848 21.450281 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196924 0.039496 24.891021 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000287 1.514536 24.670722 ( 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 -0.001076 3.107093 21.410230 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194678 4.680172 21.456331 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.200851 3.164000 25.191639 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003087 6.223542 21.471745 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195020 7.773117 21.470256 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204095 6.223932 24.844196 ( 0.0000, 0.0000, 0.0000) 69 O 3.159799 6.362192 26.533292 ( 0.0000, 0.0000, 0.0000) 70 O 3.186182 3.172492 26.831580 ( 0.0000, 0.0000, 0.0000) 71 O 3.196790 -0.159730 26.567944 ( 0.0000, 0.0000, 0.0000) 72 O 1.956137 1.539575 24.749351 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000758 7.842809 24.777821 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005322 4.525499 24.786936 ( 0.0000, 0.0000, 0.0000) 75 H 0.658558 6.232726 26.744370 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:59:17 -3.02 +inf -547.404126 2 1 iter: 2 08:00:21 -2.19 -2.45 -567.899431 3 1 iter: 3 08:01:24 -2.44 -1.50 -547.376637 4 1 iter: 4 08:02:28 -2.93 -2.47 -547.174227 3 1 iter: 5 08:03:32 -3.61 -3.28 -547.168409 3 1 iter: 6 08:04:35 -4.06 -3.31 -547.165961 3 1 iter: 7 08:05:39 -4.56 -3.60 -547.161778 2 1 iter: 8 08:06:42 -4.79 -3.55 -547.161729 2 1 iter: 9 08:07:46 -5.00 -3.79 -547.162725 2 1 iter: 10 08:08:49 -5.28 -3.88 -547.161519 2 1 iter: 11 08:09:53 -5.50 -4.00 -547.162598 2 1 iter: 12 08:10:56 -5.72 -3.99 -547.163524 3 1 iter: 13 08:12:00 -5.89 -3.72 -547.160280 2 1 iter: 14 08:13:04 -6.16 -3.87 -547.161482 2 1 iter: 15 08:14:07 -6.53 -4.42 -547.161602 2 1 iter: 16 08:15:11 -6.87 -4.48 -547.161257 2 1 iter: 17 08:16:15 -7.02 -4.49 -547.161762 2 1 iter: 18 08:17:19 -7.26 -4.51 -547.161698 2 1 iter: 19 08:18:22 -7.42 -4.43 -547.161579 2 1 Converged after 19 iterations. Dipole moment: (-62.329623, -40.276048, -0.416219) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.061285 Potential: -604.004695 External: +0.000000 XC: -404.844564 Entropy (-ST): -1.750525 Local: +25.501658 -------------------------- Free energy: -548.036841 Extrapolated: -547.161579 Dipole-layer corrected work functions: 5.685912, 6.948684 eV Fermi level: -6.31730 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42270 0.49437 0 338 -6.38519 0.44233 0 339 -6.35162 0.38998 0 340 -6.25640 0.23487 1 337 -6.36618 0.41321 1 338 -6.35285 0.39197 1 339 -6.32262 0.34220 1 340 -6.30474 0.31244 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00088 0.05649 -0.35740 1 O -0.00027 0.00941 0.48825 2 O -0.46146 -0.00698 -0.65670 3 O 0.46134 -0.00706 -0.65630 4 O 0.00087 -0.00983 0.00992 5 O -0.00334 -0.04254 0.26126 6 O -0.05021 0.00290 -0.02443 7 O 0.04913 0.00239 -0.02554 8 O -0.00035 -0.02646 -0.01863 9 O 0.00492 -0.00528 -0.01514 10 O -0.00356 0.01737 -0.01294 11 O 0.00368 0.01565 -0.01649 12 O 0.01125 -0.03383 -0.01231 13 O -0.00308 -0.01295 0.00908 14 O 0.00079 -0.03593 -0.36210 15 O -0.00034 0.00035 0.51899 16 O -0.45691 0.00738 -0.65824 17 O 0.45705 0.00717 -0.65867 18 O -0.00344 0.00394 -0.00603 19 O -0.00217 0.01234 0.24062 20 O -0.03450 -0.00268 -0.04077 21 O 0.03392 -0.00337 -0.04314 22 O 0.00072 0.04560 -0.03408 23 O 0.00228 -0.00253 -0.01727 24 O -0.00347 -0.01769 0.01883 25 O 0.01134 -0.02152 0.02665 26 O 0.01510 0.01747 -0.02951 27 O 0.02809 0.00091 -0.00617 28 O -0.02479 -0.00912 -0.02841 29 O -0.00150 -0.01660 -0.36528 30 O 0.00082 -0.00558 0.48724 31 O -0.45757 -0.00217 -0.66681 32 O 0.45775 -0.00186 -0.66703 33 O 0.00105 0.00082 -0.00383 34 O 0.00055 0.04227 0.58806 35 O 0.01313 0.00764 -0.07511 36 O -0.01345 0.00917 -0.07743 37 O -0.00792 -0.00361 0.00430 38 O 0.00618 0.00303 -0.00642 39 O -0.00724 0.01046 0.02049 40 O 0.00661 0.01312 0.01988 41 O -0.02455 0.03816 0.01748 42 O -0.00940 -0.01522 -0.00564 43 O -0.01245 -0.02520 -0.00554 44 O -0.00013 -0.00730 1.43503 45 O 0.00044 0.00078 1.40516 46 O 0.00044 0.00280 1.43984 47 Ru -0.00028 -0.00002 1.64595 48 Ru -0.00008 0.04292 -2.38028 49 Ru 0.00063 -0.08867 0.31361 50 Ru 0.00257 0.01270 -0.38082 51 Ru 0.00203 0.01828 -0.04368 52 Ru 0.00116 -0.00511 0.02146 53 Ru 0.01299 0.01387 -0.00334 54 Ru 0.00967 0.02202 0.07414 55 Ru -0.00024 -0.00191 1.64841 56 Ru -0.00113 -0.04874 -2.37710 57 Ru 0.00050 0.02617 0.32377 58 Ru -0.00085 0.15151 -0.29647 59 Ru 0.00042 -0.00062 -0.06807 60 Ru 0.00050 0.00248 0.00100 61 Ti 0.00656 -0.03513 0.00266 62 Ru 0.00063 0.00337 1.64622 63 Ru -0.00060 0.00775 -2.39955 64 Ru -0.00106 0.06482 0.30532 65 Ru -0.00028 -0.17334 -0.32237 66 Ru -0.00144 -0.00660 -0.06022 67 Ru 0.00187 -0.00801 0.01214 68 Ru 0.00421 0.00758 -0.00060 69 O -0.00472 -0.01298 -0.00468 70 O -0.00423 -0.00027 -0.00063 71 O 0.00131 -0.01531 -0.01156 72 O 0.01172 -0.00909 0.00628 73 Ti 0.00584 -0.00817 0.02772 74 Ti 0.01393 0.03854 0.02897 75 H -0.06424 0.00833 0.02739 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197189 -0.003712 20.164358 ( 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 0.000624 0.029219 23.346200 ( 0.0000, 0.0000, 0.0000) 9 O 3.197784 0.022049 22.735423 ( 0.0000, 0.0000, 0.0000) 10 O 1.233164 1.549113 21.400132 ( 0.0000, 0.0000, 0.0000) 11 O 5.161273 1.549038 21.400463 ( 0.0000, 0.0000, 0.0000) 12 O 0.005948 -0.010019 25.867478 ( 0.0000, 0.0000, 0.0000) 13 O 4.440939 1.538927 24.750524 ( 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 3.196733 3.114789 20.178620 ( 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 -0.000030 3.065732 23.364237 ( 0.0000, 0.0000, 0.0000) 23 O 3.198036 3.106826 22.554752 ( 0.0000, 0.0000, 0.0000) 24 O 1.230586 4.673578 21.420627 ( 0.0000, 0.0000, 0.0000) 25 O 5.160361 4.672203 21.417408 ( 0.0000, 0.0000, 0.0000) 26 O -0.000308 3.076759 25.876390 ( 0.0000, 0.0000, 0.0000) 27 O 4.463962 4.711825 24.741460 ( 0.0000, 0.0000, 0.0000) 28 O 1.946046 4.696338 24.727990 ( 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 3.195924 6.221722 20.164550 ( 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 -0.007116 6.227123 23.370856 ( 0.0000, 0.0000, 0.0000) 38 O 3.198354 6.213452 22.755737 ( 0.0000, 0.0000, 0.0000) 39 O 1.246562 7.767588 21.419863 ( 0.0000, 0.0000, 0.0000) 40 O 5.145155 7.768432 21.418957 ( 0.0000, 0.0000, 0.0000) 41 O 0.037052 6.235889 25.992760 ( 0.0000, 0.0000, 0.0000) 42 O 4.441766 7.779203 24.591984 ( 0.0000, 0.0000, 0.0000) 43 O 1.959516 7.788645 24.583092 ( 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 -0.000918 -0.005801 21.403318 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197323 1.544701 21.450538 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197067 0.039650 24.891353 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000375 1.514840 24.672064 ( 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 -0.001071 3.107003 21.408868 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194708 4.680226 21.456407 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.200832 3.163502 25.191704 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003084 6.223381 21.471270 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195069 7.773035 21.470562 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204043 6.223926 24.843986 ( 0.0000, 0.0000, 0.0000) 69 O 3.159999 6.361943 26.532940 ( 0.0000, 0.0000, 0.0000) 70 O 3.186090 3.172564 26.831599 ( 0.0000, 0.0000, 0.0000) 71 O 3.196787 -0.160125 26.568191 ( 0.0000, 0.0000, 0.0000) 72 O 1.956211 1.539267 24.749603 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000751 7.841867 24.778303 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005466 4.527399 24.786892 ( 0.0000, 0.0000, 0.0000) 75 H 0.658806 6.232837 26.744574 ( 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 08:20:50 -4.05 +inf -547.162054 3 1 iter: 2 08:21:48 -3.34 -3.02 -548.643556 3 1 iter: 3 08:22:43 -3.48 -2.06 -547.170599 3 1 iter: 4 08:23:37 -4.20 -3.41 -547.166095 3 1 iter: 5 08:24:32 -4.78 -3.61 -547.162865 2 1 iter: 6 08:25:37 -5.17 -4.09 -547.161793 2 1 iter: 7 08:26:44 -5.73 -4.27 -547.162822 2 1 iter: 8 08:27:51 -5.96 -4.22 -547.162005 2 1 iter: 9 08:28:58 -6.42 -4.44 -547.162373 2 1 iter: 10 08:30:05 -6.67 -4.43 -547.162217 2 1 iter: 11 08:31:11 -6.91 -4.72 -547.162222 2 1 iter: 12 08:32:14 -7.18 -4.81 -547.162138 2 1 iter: 13 08:33:17 -7.49 -4.73 -547.162340 2 1 Converged after 13 iterations. Dipole moment: (-62.298247, -40.222788, -0.415264) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.114568 Potential: -604.048344 External: +0.000000 XC: -404.853287 Entropy (-ST): -1.750104 Local: +25.499774 -------------------------- Free energy: -548.037392 Extrapolated: -547.162340 Dipole-layer corrected work functions: 5.685596, 6.945472 eV Fermi level: -6.31553 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42110 0.49458 0 338 -6.38336 0.44223 0 339 -6.34991 0.39006 0 340 -6.25504 0.23548 1 337 -6.36429 0.41301 1 338 -6.35086 0.39161 1 339 -6.32061 0.34179 1 340 -6.30303 0.31252 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00086 0.05601 -0.35633 1 O -0.00028 0.00930 0.48935 2 O -0.46047 -0.00701 -0.65602 3 O 0.46035 -0.00708 -0.65562 4 O 0.00053 -0.00526 0.00508 5 O -0.00312 -0.04520 0.25573 6 O -0.05097 0.00278 -0.02392 7 O 0.04989 0.00218 -0.02502 8 O 0.00131 -0.01338 0.00204 9 O 0.00504 -0.00682 -0.00063 10 O 0.00012 0.01235 -0.00679 11 O 0.00120 0.01176 -0.01007 12 O 0.01271 -0.03256 -0.00188 13 O 0.00199 -0.00520 0.00607 14 O 0.00078 -0.03570 -0.36047 15 O -0.00032 0.00031 0.52019 16 O -0.45603 0.00738 -0.65745 17 O 0.45617 0.00715 -0.65789 18 O -0.00315 -0.00101 -0.00553 19 O -0.00223 0.01709 0.22856 20 O -0.03389 -0.00224 -0.04011 21 O 0.03333 -0.00286 -0.04263 22 O 0.00121 0.03335 -0.00966 23 O 0.00171 -0.00142 -0.01034 24 O 0.00067 -0.00946 0.00481 25 O 0.00231 -0.01321 0.00765 26 O 0.01539 0.02917 -0.01002 27 O 0.02282 -0.00392 0.00362 28 O -0.01352 -0.01403 -0.02610 29 O -0.00149 -0.01626 -0.36363 30 O 0.00080 -0.00544 0.48818 31 O -0.45677 -0.00212 -0.66599 32 O 0.45694 -0.00183 -0.66623 33 O 0.00115 0.00055 -0.00387 34 O 0.00047 0.04069 0.58198 35 O 0.01340 0.00733 -0.07458 36 O -0.01371 0.00887 -0.07675 37 O -0.00698 0.00594 -0.00760 38 O 0.00475 -0.00229 -0.00949 39 O -0.00307 0.00931 0.00907 40 O 0.00483 0.01188 0.00909 41 O -0.03952 0.01492 0.03942 42 O -0.00101 -0.01432 -0.00415 43 O -0.01721 -0.01933 -0.00500 44 O -0.00012 -0.00746 1.43363 45 O 0.00043 0.00082 1.40390 46 O 0.00043 0.00294 1.43838 47 Ru -0.00027 -0.00015 1.64495 48 Ru -0.00008 0.04293 -2.37743 49 Ru 0.00056 -0.08838 0.31693 50 Ru 0.00252 0.01264 -0.38975 51 Ru 0.00174 0.01325 -0.01517 52 Ru 0.00041 0.00100 0.01161 53 Ru 0.00360 0.00007 -0.00748 54 Ru 0.00890 0.00930 0.00692 55 Ru -0.00024 -0.00182 1.64735 56 Ru -0.00113 -0.04878 -2.37425 57 Ru 0.00037 0.02569 0.32377 58 Ru -0.00086 0.15241 -0.29953 59 Ru 0.00121 -0.00272 -0.03341 60 Ru 0.00109 0.00207 0.00047 61 Ti 0.00618 -0.02050 -0.00056 62 Ru 0.00063 0.00341 1.64551 63 Ru -0.00059 0.00777 -2.39681 64 Ru -0.00105 0.06511 0.30807 65 Ru -0.00030 -0.17427 -0.32505 66 Ru -0.00021 -0.00118 -0.03530 67 Ru 0.00092 -0.00808 0.00580 68 Ru 0.00498 0.00501 -0.00221 69 O -0.00629 -0.01260 0.00437 70 O -0.00297 -0.00110 -0.00210 71 O 0.00039 -0.01343 -0.01571 72 O 0.00951 -0.00315 0.00354 73 Ti 0.00321 0.00922 0.00406 74 Ti 0.00541 0.01263 0.02175 75 H -0.05429 0.00797 0.03388 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197212 -0.003819 20.164449 ( 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 0.000780 0.029927 23.345334 ( 0.0000, 0.0000, 0.0000) 9 O 3.198121 0.021462 22.735073 ( 0.0000, 0.0000, 0.0000) 10 O 1.233249 1.549905 21.400842 ( 0.0000, 0.0000, 0.0000) 11 O 5.161297 1.549758 21.401002 ( 0.0000, 0.0000, 0.0000) 12 O 0.006770 -0.011930 25.867526 ( 0.0000, 0.0000, 0.0000) 13 O 4.441635 1.538640 24.750326 ( 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 3.196549 3.114587 20.178227 ( 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 0.000011 3.066450 23.363365 ( 0.0000, 0.0000, 0.0000) 23 O 3.198166 3.106840 22.553960 ( 0.0000, 0.0000, 0.0000) 24 O 1.230403 4.672839 21.420701 ( 0.0000, 0.0000, 0.0000) 25 O 5.160656 4.671266 21.417605 ( 0.0000, 0.0000, 0.0000) 26 O 0.000587 3.077357 25.876952 ( 0.0000, 0.0000, 0.0000) 27 O 4.464912 4.711756 24.742153 ( 0.0000, 0.0000, 0.0000) 28 O 1.946184 4.695530 24.726439 ( 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 3.195963 6.221788 20.164207 ( 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 -0.007446 6.227484 23.368744 ( 0.0000, 0.0000, 0.0000) 38 O 3.198743 6.213411 22.755303 ( 0.0000, 0.0000, 0.0000) 39 O 1.246176 7.768279 21.420437 ( 0.0000, 0.0000, 0.0000) 40 O 5.145568 7.769254 21.419588 ( 0.0000, 0.0000, 0.0000) 41 O 0.034917 6.235961 25.993657 ( 0.0000, 0.0000, 0.0000) 42 O 4.440850 7.778542 24.592106 ( 0.0000, 0.0000, 0.0000) 43 O 1.959808 7.787667 24.582929 ( 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 -0.000825 -0.004814 21.401390 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197369 1.544601 21.451143 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197586 0.039994 24.890192 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000997 1.515691 24.673977 ( 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 -0.001094 3.106798 21.406655 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194658 4.680474 21.456137 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.201194 3.162408 25.191578 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003136 6.223261 21.470914 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195143 7.772430 21.470759 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204315 6.223700 24.844508 ( 0.0000, 0.0000, 0.0000) 69 O 3.159494 6.361216 26.533129 ( 0.0000, 0.0000, 0.0000) 70 O 3.185997 3.172498 26.831395 ( 0.0000, 0.0000, 0.0000) 71 O 3.196846 -0.160860 26.566835 ( 0.0000, 0.0000, 0.0000) 72 O 1.956391 1.538984 24.749493 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001180 7.842510 24.778001 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006176 4.528455 24.787820 ( 0.0000, 0.0000, 0.0000) 75 H 0.654506 6.233368 26.746944 ( 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 08:35:45 -3.50 +inf -547.390382 3 1 iter: 2 08:36:49 -2.03 -2.37 -571.822347 3 1 iter: 3 08:37:53 -2.32 -1.44 -547.897357 3 1 iter: 4 08:38:57 -2.82 -2.28 -547.224979 3 1 iter: 5 08:40:00 -3.37 -2.80 -547.182392 3 1 iter: 6 08:41:03 -3.84 -3.20 -547.171680 3 1 iter: 7 08:42:07 -4.18 -3.39 -547.162798 2 1 iter: 8 08:43:10 -4.85 -3.89 -547.168925 2 1 iter: 9 08:44:14 -5.02 -3.48 -547.164022 2 1 iter: 10 08:45:18 -5.34 -4.00 -547.163365 2 1 iter: 11 08:46:21 -5.65 -4.11 -547.163545 2 1 iter: 12 08:47:25 -5.86 -4.15 -547.163054 2 1 iter: 13 08:48:28 -6.05 -4.28 -547.162799 2 1 iter: 14 08:49:32 -6.41 -4.25 -547.164100 2 1 iter: 15 08:50:35 -6.40 -3.98 -547.162665 2 1 iter: 16 08:51:39 -6.54 -4.48 -547.162638 2 1 iter: 17 08:52:42 -6.89 -4.54 -547.162831 2 1 iter: 18 08:53:46 -7.13 -4.71 -547.162498 2 1 iter: 19 08:54:49 -7.38 -4.50 -547.162789 2 1 iter: 20 08:55:53 -7.40 -4.77 -547.162764 2 1 Converged after 20 iterations. Dipole moment: (-62.359100, -40.095648, -0.413367) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.233318 Potential: -604.143623 External: +0.000000 XC: -404.876320 Entropy (-ST): -1.750598 Local: +25.499160 -------------------------- Free energy: -548.038063 Extrapolated: -547.162764 Dipole-layer corrected work functions: 5.686006, 6.940125 eV Fermi level: -6.31307 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.41816 0.49397 0 338 -6.38136 0.44294 0 339 -6.34700 0.38936 0 340 -6.25298 0.23609 1 337 -6.36150 0.41252 1 338 -6.34848 0.39175 1 339 -6.31777 0.34117 1 340 -6.30044 0.31232 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00082 0.05621 -0.35555 1 O -0.00031 0.00897 0.49035 2 O -0.46099 -0.00700 -0.65583 3 O 0.46087 -0.00706 -0.65543 4 O 0.00034 -0.00460 0.00908 5 O -0.00280 -0.04157 0.24700 6 O -0.05143 0.00254 -0.02320 7 O 0.05026 0.00174 -0.02446 8 O 0.00058 -0.01539 0.02280 9 O 0.00449 -0.00649 0.00877 10 O 0.00299 0.00509 -0.02203 11 O -0.00246 0.00563 -0.02439 12 O 0.00990 -0.01194 0.00678 13 O -0.00010 -0.00024 0.01315 14 O 0.00077 -0.03558 -0.35988 15 O -0.00023 0.00049 0.52101 16 O -0.45659 0.00742 -0.65728 17 O 0.45674 0.00718 -0.65772 18 O -0.00293 -0.00111 -0.00195 19 O -0.00213 0.01531 0.21780 20 O -0.03430 -0.00241 -0.03962 21 O 0.03368 -0.00284 -0.04222 22 O 0.00111 0.03149 0.01133 23 O 0.00154 0.00076 0.00192 24 O 0.00541 0.00271 -0.00724 25 O -0.00683 0.00024 -0.00711 26 O 0.01528 0.02660 -0.00550 27 O 0.00991 -0.00357 -0.00136 28 O -0.00249 -0.00797 -0.01856 29 O -0.00146 -0.01626 -0.36205 30 O 0.00077 -0.00534 0.48872 31 O -0.45738 -0.00214 -0.66574 32 O 0.45754 -0.00188 -0.66600 33 O 0.00161 -0.00106 -0.00050 34 O 0.00025 0.04076 0.58215 35 O 0.01307 0.00756 -0.07446 36 O -0.01338 0.00910 -0.07655 37 O -0.00317 -0.00123 0.02279 38 O 0.00233 -0.00719 -0.00246 39 O 0.00439 0.00654 -0.00526 40 O 0.00051 0.00996 -0.00534 41 O -0.03270 0.01041 0.02165 42 O 0.01677 -0.01907 -0.00313 43 O -0.02649 -0.02053 -0.00393 44 O -0.00012 -0.00786 1.43094 45 O 0.00044 0.00109 1.40119 46 O 0.00044 0.00313 1.43590 47 Ru -0.00028 -0.00026 1.64643 48 Ru -0.00010 0.04319 -2.37932 49 Ru 0.00064 -0.08822 0.31836 50 Ru 0.00258 0.01156 -0.39989 51 Ru 0.00079 0.00128 0.03314 52 Ru -0.00011 0.00329 -0.00451 53 Ru -0.00289 -0.01619 -0.01609 54 Ru 0.00578 -0.00542 -0.04934 55 Ru -0.00024 -0.00167 1.64887 56 Ru -0.00117 -0.04906 -2.37687 57 Ru 0.00003 0.02541 0.32233 58 Ru -0.00069 0.15630 -0.30701 59 Ru 0.00267 0.00544 0.02433 60 Ru 0.00236 -0.00674 0.00215 61 Ti 0.00703 -0.00358 -0.00373 62 Ru 0.00061 0.00340 1.64662 63 Ru -0.00056 0.00783 -2.39909 64 Ru -0.00094 0.06520 0.30328 65 Ru -0.00029 -0.17727 -0.33117 66 Ru 0.00076 0.00119 -0.04030 67 Ru 0.00048 0.00212 0.00331 68 Ru 0.00174 0.00142 -0.01903 69 O -0.00980 -0.01034 0.01623 70 O -0.00356 -0.00345 -0.00176 71 O 0.00015 -0.01278 -0.00425 72 O 0.01399 0.00482 0.00703 73 Ti -0.00092 0.00518 -0.01357 74 Ti -0.00236 0.00082 -0.00412 75 H -0.04825 0.00882 0.04414 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197228 -0.003896 20.164730 ( 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 0.000936 0.029870 23.345456 ( 0.0000, 0.0000, 0.0000) 9 O 3.198449 0.020896 22.734977 ( 0.0000, 0.0000, 0.0000) 10 O 1.233271 1.550443 21.401247 ( 0.0000, 0.0000, 0.0000) 11 O 5.161353 1.550255 21.401262 ( 0.0000, 0.0000, 0.0000) 12 O 0.007558 -0.013099 25.867964 ( 0.0000, 0.0000, 0.0000) 13 O 4.442103 1.538546 24.750267 ( 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 3.196372 3.114348 20.178008 ( 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 0.000066 3.067563 23.363275 ( 0.0000, 0.0000, 0.0000) 23 O 3.198287 3.106983 22.553557 ( 0.0000, 0.0000, 0.0000) 24 O 1.230397 4.672483 21.420351 ( 0.0000, 0.0000, 0.0000) 25 O 5.160676 4.670739 21.417295 ( 0.0000, 0.0000, 0.0000) 26 O 0.001467 3.078132 25.877878 ( 0.0000, 0.0000, 0.0000) 27 O 4.465834 4.711691 24.742711 ( 0.0000, 0.0000, 0.0000) 28 O 1.946307 4.694772 24.725009 ( 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 3.196003 6.221802 20.163911 ( 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 -0.007694 6.227795 23.367735 ( 0.0000, 0.0000, 0.0000) 38 O 3.199040 6.213195 22.754948 ( 0.0000, 0.0000, 0.0000) 39 O 1.246039 7.768903 21.420524 ( 0.0000, 0.0000, 0.0000) 40 O 5.145789 7.770036 21.419718 ( 0.0000, 0.0000, 0.0000) 41 O 0.033581 6.236287 25.993152 ( 0.0000, 0.0000, 0.0000) 42 O 4.440790 7.777583 24.592223 ( 0.0000, 0.0000, 0.0000) 43 O 1.959547 7.786617 24.582622 ( 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 -0.000753 -0.004214 21.400997 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197404 1.544625 21.451536 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197941 0.039966 24.888790 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001543 1.516176 24.674441 ( 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 -0.001068 3.106850 21.405951 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194641 4.680513 21.455951 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.201645 3.161676 25.191410 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003179 6.223256 21.469788 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195185 7.772046 21.470858 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204588 6.223615 24.844795 ( 0.0000, 0.0000, 0.0000) 69 O 3.158790 6.360625 26.533724 ( 0.0000, 0.0000, 0.0000) 70 O 3.185905 3.172336 26.831224 ( 0.0000, 0.0000, 0.0000) 71 O 3.196908 -0.161405 26.565570 ( 0.0000, 0.0000, 0.0000) 72 O 1.956806 1.538999 24.749382 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001550 7.843340 24.777727 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006688 4.528450 24.788912 ( 0.0000, 0.0000, 0.0000) 75 H 0.649793 6.233877 26.749359 ( 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 08:58:22 -3.92 +inf -547.188787 3 1 iter: 2 08:59:26 -3.35 -3.02 -548.532693 3 1 iter: 3 09:00:29 -3.52 -1.99 -547.165661 3 1 iter: 4 09:01:38 -4.17 -3.36 -547.165125 3 1 iter: 5 09:02:41 -4.73 -3.86 -547.165128 3 1 iter: 6 09:03:45 -5.27 -3.79 -547.164354 2 1 iter: 7 09:04:49 -5.81 -4.13 -547.163347 2 1 iter: 8 09:05:53 -6.00 -4.17 -547.163840 2 1 iter: 9 09:06:56 -6.40 -4.23 -547.163204 2 1 iter: 10 09:08:00 -6.42 -4.32 -547.163439 2 1 iter: 11 09:09:03 -6.58 -4.42 -547.163576 2 1 iter: 12 09:10:06 -6.72 -4.33 -547.163595 2 1 iter: 13 09:11:10 -6.99 -4.54 -547.162962 2 1 iter: 14 09:12:14 -7.18 -4.43 -547.163496 2 1 iter: 15 09:13:17 -7.32 -4.69 -547.163401 2 1 iter: 16 09:14:21 -7.68 -4.83 -547.163254 2 1 Converged after 16 iterations. Dipole moment: (-62.446886, -39.944374, -0.413164) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.237698 Potential: -604.151995 External: +0.000000 XC: -404.873362 Entropy (-ST): -1.750465 Local: +25.499638 -------------------------- Free energy: -548.038486 Extrapolated: -547.163254 Dipole-layer corrected work functions: 5.686316, 6.939822 eV Fermi level: -6.31307 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.41800 0.49377 0 338 -6.38118 0.44266 0 339 -6.34691 0.38921 0 340 -6.25324 0.23649 1 337 -6.36149 0.41249 1 338 -6.34834 0.39151 1 339 -6.31767 0.34100 1 340 -6.30024 0.31199 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00080 0.05665 -0.35593 1 O -0.00034 0.00909 0.49025 2 O -0.46081 -0.00698 -0.65646 3 O 0.46069 -0.00703 -0.65605 4 O -0.00010 -0.00327 0.00771 5 O -0.00241 -0.03886 0.24430 6 O -0.05120 0.00212 -0.02389 7 O 0.04993 0.00107 -0.02530 8 O -0.00062 -0.00498 0.02538 9 O 0.00303 -0.00259 0.01355 10 O 0.00385 -0.00196 -0.02643 11 O -0.00357 -0.00025 -0.02753 12 O 0.00512 0.01770 0.00699 13 O 0.00644 -0.00045 0.01263 14 O 0.00073 -0.03586 -0.36028 15 O -0.00014 0.00035 0.52115 16 O -0.45635 0.00731 -0.65799 17 O 0.45652 0.00708 -0.65844 18 O -0.00213 -0.00008 0.00159 19 O -0.00202 0.01407 0.21139 20 O -0.03395 -0.00255 -0.04008 21 O 0.03329 -0.00275 -0.04290 22 O 0.00059 0.01381 0.01723 23 O 0.00141 0.00057 0.01288 24 O 0.00845 0.01090 -0.01367 25 O -0.01024 0.01013 -0.01387 26 O 0.01168 0.00709 -0.00326 27 O -0.01359 -0.00175 -0.00774 28 O 0.01529 0.00242 -0.00524 29 O -0.00143 -0.01615 -0.36140 30 O 0.00075 -0.00536 0.48875 31 O -0.45718 -0.00205 -0.66639 32 O 0.45734 -0.00178 -0.66667 33 O 0.00186 -0.00176 0.00556 34 O -0.00005 0.04136 0.57819 35 O 0.01346 0.00790 -0.07508 36 O -0.01376 0.00947 -0.07709 37 O 0.00107 -0.00632 0.01830 38 O -0.00011 -0.00977 0.00244 39 O 0.00860 0.00186 -0.01229 40 O -0.00371 0.00492 -0.01312 41 O -0.00475 0.00774 0.01920 42 O 0.01610 -0.01396 -0.00618 43 O -0.01473 -0.01484 -0.00351 44 O -0.00013 -0.00766 1.43139 45 O 0.00046 0.00074 1.40171 46 O 0.00046 0.00330 1.43657 47 Ru -0.00028 0.00007 1.64490 48 Ru -0.00012 0.04328 -2.38187 49 Ru 0.00067 -0.08827 0.32120 50 Ru 0.00262 0.01068 -0.40190 51 Ru 0.00064 -0.00254 0.04229 52 Ru -0.00017 0.00254 -0.01338 53 Ru -0.00496 -0.02684 -0.00840 54 Ru 0.00412 -0.00710 -0.05179 55 Ru -0.00024 -0.00197 1.64735 56 Ru -0.00120 -0.04933 -2.37928 57 Ru -0.00017 0.02521 0.32112 58 Ru -0.00069 0.15622 -0.31111 59 Ru 0.00211 0.00898 0.04324 60 Ru 0.00245 -0.00677 0.00161 61 Ti 0.00585 0.01624 -0.00226 62 Ru 0.00060 0.00338 1.64465 63 Ru -0.00053 0.00804 -2.40123 64 Ru -0.00080 0.06507 0.29952 65 Ru -0.00029 -0.17665 -0.33392 66 Ru 0.00127 0.00419 -0.00798 67 Ru 0.00107 0.00398 0.00098 68 Ru -0.00649 -0.01362 0.00340 69 O -0.01118 -0.01159 -0.00519 70 O -0.00340 -0.00324 -0.00111 71 O 0.00019 -0.01034 -0.00595 72 O 0.00676 0.00589 0.00421 73 Ti -0.00309 -0.00386 -0.01958 74 Ti -0.00292 0.00854 -0.02054 75 H -0.05077 0.00948 0.03782 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197234 -0.003935 20.165245 ( 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 0.001172 0.029584 23.346372 ( 0.0000, 0.0000, 0.0000) 9 O 3.198937 0.020086 22.735108 ( 0.0000, 0.0000, 0.0000) 10 O 1.233272 1.550947 21.401756 ( 0.0000, 0.0000, 0.0000) 11 O 5.161453 1.550743 21.401592 ( 0.0000, 0.0000, 0.0000) 12 O 0.008692 -0.013753 25.868967 ( 0.0000, 0.0000, 0.0000) 13 O 4.442866 1.538545 24.750168 ( 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 3.196116 3.113933 20.177869 ( 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 0.000152 3.069106 23.363828 ( 0.0000, 0.0000, 0.0000) 23 O 3.198470 3.107315 22.553434 ( 0.0000, 0.0000, 0.0000) 24 O 1.230572 4.672369 21.419306 ( 0.0000, 0.0000, 0.0000) 25 O 5.160444 4.670412 21.416239 ( 0.0000, 0.0000, 0.0000) 26 O 0.002765 3.079025 25.879805 ( 0.0000, 0.0000, 0.0000) 27 O 4.466782 4.711624 24.743424 ( 0.0000, 0.0000, 0.0000) 28 O 1.946921 4.693798 24.723107 ( 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 3.196066 6.221782 20.163596 ( 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 -0.007928 6.228204 23.366633 ( 0.0000, 0.0000, 0.0000) 38 O 3.199392 6.212663 22.754505 ( 0.0000, 0.0000, 0.0000) 39 O 1.246081 7.769753 21.420153 ( 0.0000, 0.0000, 0.0000) 40 O 5.145905 7.771141 21.419391 ( 0.0000, 0.0000, 0.0000) 41 O 0.032797 6.236841 25.991192 ( 0.0000, 0.0000, 0.0000) 42 O 4.441273 7.775971 24.592352 ( 0.0000, 0.0000, 0.0000) 43 O 1.959089 7.785050 24.582021 ( 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 -0.000652 -0.003575 21.401516 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197451 1.544739 21.451830 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198370 0.039484 24.886552 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002335 1.516702 24.674273 ( 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 -0.001018 3.107166 21.406209 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194629 4.680468 21.455658 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.202404 3.161199 25.191150 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003236 6.223407 21.468290 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195245 7.771581 21.470848 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204839 6.223215 24.845752 ( 0.0000, 0.0000, 0.0000) 69 O 3.157474 6.359763 26.534469 ( 0.0000, 0.0000, 0.0000) 70 O 3.185777 3.172015 26.830980 ( 0.0000, 0.0000, 0.0000) 71 O 3.197013 -0.162031 26.563450 ( 0.0000, 0.0000, 0.0000) 72 O 1.957440 1.539254 24.749074 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002079 7.844677 24.777206 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007392 4.527779 24.790561 ( 0.0000, 0.0000, 0.0000) 75 H 0.641734 6.234686 26.753015 ( 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 09:16:50 -3.58 +inf -547.214369 2 1 iter: 2 09:17:48 -2.97 -2.82 -550.823115 3 1 iter: 3 09:18:43 -3.18 -1.79 -547.186598 3 1 iter: 4 09:19:38 -3.83 -2.97 -547.170506 3 1 iter: 5 09:20:32 -4.39 -3.60 -547.171918 2 1 iter: 6 09:21:37 -4.99 -3.55 -547.166084 3 1 iter: 7 09:22:43 -5.47 -3.87 -547.164354 2 1 iter: 8 09:23:50 -5.67 -3.83 -547.163465 2 1 iter: 9 09:24:56 -5.94 -3.99 -547.163855 2 1 iter: 10 09:26:03 -5.96 -4.08 -547.164922 2 1 iter: 11 09:27:07 -6.39 -3.87 -547.163503 2 1 iter: 12 09:28:10 -6.40 -4.22 -547.164504 2 1 iter: 13 09:29:14 -6.46 -4.20 -547.164372 2 1 iter: 14 09:30:18 -6.54 -4.29 -547.163038 2 1 iter: 15 09:31:21 -6.81 -4.18 -547.164017 2 1 iter: 16 09:32:25 -7.43 -4.61 -547.163756 2 1 Converged after 16 iterations. Dipole moment: (-62.635951, -39.774430, -0.412575) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.232456 Potential: -604.146973 External: +0.000000 XC: -404.873685 Entropy (-ST): -1.750601 Local: +25.499747 -------------------------- Free energy: -548.039056 Extrapolated: -547.163756 Dipole-layer corrected work functions: 5.686039, 6.937758 eV Fermi level: -6.31190 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.41692 0.49388 0 338 -6.37940 0.44175 0 339 -6.34580 0.38930 0 340 -6.25194 0.23629 1 337 -6.36061 0.41295 1 338 -6.34717 0.39152 1 339 -6.31674 0.34141 1 340 -6.29882 0.31157 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00077 0.05759 -0.35651 1 O -0.00038 0.00916 0.48993 2 O -0.46118 -0.00697 -0.65641 3 O 0.46107 -0.00699 -0.65600 4 O -0.00040 -0.00157 0.00013 5 O -0.00203 -0.03520 0.24842 6 O -0.05151 0.00164 -0.02427 7 O 0.05012 0.00036 -0.02592 8 O -0.00139 0.00333 0.01604 9 O 0.00172 0.00075 0.01445 10 O 0.00166 -0.00436 -0.02384 11 O -0.00106 -0.00212 -0.02394 12 O 0.00108 0.03000 -0.00090 13 O 0.00988 -0.00469 0.01062 14 O 0.00069 -0.03640 -0.36099 15 O -0.00001 0.00043 0.52085 16 O -0.45653 0.00736 -0.65803 17 O 0.45672 0.00714 -0.65848 18 O -0.00166 0.00110 0.00246 19 O -0.00173 0.01195 0.21355 20 O -0.03412 -0.00277 -0.04002 21 O 0.03338 -0.00269 -0.04303 22 O 0.00060 -0.00443 0.01423 23 O 0.00098 -0.00258 0.01502 24 O 0.00756 0.01161 -0.01398 25 O -0.00453 0.01278 -0.01157 26 O 0.00916 -0.00440 -0.00582 27 O -0.02744 0.00151 -0.01238 28 O 0.02254 0.00728 0.00659 29 O -0.00140 -0.01609 -0.36106 30 O 0.00071 -0.00545 0.48845 31 O -0.45741 -0.00210 -0.66640 32 O 0.45756 -0.00183 -0.66670 33 O 0.00195 -0.00199 0.00776 34 O -0.00032 0.04292 0.57252 35 O 0.01330 0.00826 -0.07521 36 O -0.01360 0.00981 -0.07712 37 O 0.00503 -0.01168 -0.00371 38 O -0.00163 -0.00742 0.00381 39 O 0.00649 -0.00043 -0.01058 40 O -0.00398 0.00224 -0.01230 41 O 0.00461 0.00770 0.01786 42 O 0.00064 -0.01622 -0.00851 43 O 0.00570 -0.01430 -0.00462 44 O -0.00013 -0.00745 1.43275 45 O 0.00048 0.00050 1.40312 46 O 0.00047 0.00342 1.43822 47 Ru -0.00028 0.00032 1.64605 48 Ru -0.00015 0.04338 -2.38107 49 Ru 0.00074 -0.08862 0.32589 50 Ru 0.00271 0.00977 -0.40040 51 Ru -0.00005 -0.01045 0.02994 52 Ru -0.00005 0.00220 -0.01799 53 Ru -0.00416 -0.02424 -0.00302 54 Ru 0.00238 -0.00567 -0.03571 55 Ru -0.00024 -0.00213 1.64852 56 Ru -0.00125 -0.04928 -2.37870 57 Ru -0.00063 0.02462 0.32109 58 Ru -0.00058 0.15412 -0.31452 59 Ru 0.00090 0.01258 0.03991 60 Ru 0.00165 -0.00525 0.00327 61 Ti 0.00320 0.02057 -0.00216 62 Ru 0.00059 0.00332 1.64525 63 Ru -0.00049 0.00795 -2.40025 64 Ru -0.00064 0.06496 0.29670 65 Ru -0.00026 -0.17396 -0.33595 66 Ru 0.00175 0.00845 0.03285 67 Ru 0.00232 0.00408 0.00083 68 Ru -0.00685 -0.01835 -0.00249 69 O -0.01028 -0.00980 -0.00705 70 O -0.00355 -0.00157 0.00019 71 O 0.00057 -0.00930 -0.00119 72 O 0.00072 0.00227 -0.00033 73 Ti -0.00596 -0.00504 -0.01550 74 Ti -0.00596 0.01951 -0.03303 75 H -0.04685 0.01186 0.04322 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197242 -0.004045 20.166138 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.001620 0.029502 23.348074 ( 0.0000, 0.0000, 0.0000) 9 O 3.199969 0.018437 22.735580 ( 0.0000, 0.0000, 0.0000) 10 O 1.233326 1.551994 21.402414 ( 0.0000, 0.0000, 0.0000) 11 O 5.161631 1.551789 21.401879 ( 0.0000, 0.0000, 0.0000) 12 O 0.011017 -0.014894 25.870697 ( 0.0000, 0.0000, 0.0000) 13 O 4.444711 1.538327 24.750150 ( 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 3.195555 3.113128 20.177555 ( 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 0.000339 3.071866 23.364971 ( 0.0000, 0.0000, 0.0000) 23 O 3.198866 3.107857 22.553325 ( 0.0000, 0.0000, 0.0000) 24 O 1.230979 4.672202 21.417065 ( 0.0000, 0.0000, 0.0000) 25 O 5.160083 4.669847 21.414098 ( 0.0000, 0.0000, 0.0000) 26 O 0.005616 3.080767 25.883351 ( 0.0000, 0.0000, 0.0000) 27 O 4.468122 4.711537 24.744640 ( 0.0000, 0.0000, 0.0000) 28 O 1.948638 4.691935 24.719411 ( 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 3.196238 6.221718 20.163085 ( 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 -0.008310 6.228727 23.363876 ( 0.0000, 0.0000, 0.0000) 38 O 3.200111 6.211526 22.753695 ( 0.0000, 0.0000, 0.0000) 39 O 1.246147 7.771510 21.419411 ( 0.0000, 0.0000, 0.0000) 40 O 5.146172 7.773466 21.418705 ( 0.0000, 0.0000, 0.0000) 41 O 0.030831 6.238010 25.988183 ( 0.0000, 0.0000, 0.0000) 42 O 4.441839 7.772354 24.592461 ( 0.0000, 0.0000, 0.0000) 43 O 1.958617 7.781521 24.580763 ( 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 -0.000452 -0.002450 21.402442 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197554 1.544971 21.452032 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199251 0.038240 24.882004 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004012 1.517806 24.673819 ( 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 -0.000925 3.108033 21.406977 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194615 4.680314 21.455109 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.203960 3.160425 25.190562 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003311 6.223876 21.466457 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195442 7.770674 21.470884 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205261 6.222006 24.847365 ( 0.0000, 0.0000, 0.0000) 69 O 3.154646 6.357774 26.535866 ( 0.0000, 0.0000, 0.0000) 70 O 3.185431 3.171374 26.830472 ( 0.0000, 0.0000, 0.0000) 71 O 3.197246 -0.163603 26.559177 ( 0.0000, 0.0000, 0.0000) 72 O 1.958661 1.539678 24.748430 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003008 7.847392 24.775730 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.008720 4.527182 24.792856 ( 0.0000, 0.0000, 0.0000) 75 H 0.624580 6.236641 26.761646 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:34:54 -3.02 +inf -547.183014 3 1 iter: 2 09:35:58 -3.40 -3.09 -547.845384 3 1 iter: 3 09:37:01 -3.67 -2.14 -547.179479 3 1 iter: 4 09:38:05 -4.38 -3.24 -547.166648 3 1 iter: 5 09:39:09 -4.93 -3.49 -547.167083 3 1 iter: 6 09:40:12 -5.37 -3.65 -547.163249 3 1 iter: 7 09:41:16 -5.39 -3.66 -547.163464 2 1 iter: 8 09:42:20 -5.65 -3.90 -547.164223 2 1 iter: 9 09:43:23 -5.69 -3.84 -547.164272 2 1 iter: 10 09:44:27 -5.60 -4.13 -547.164839 2 1 iter: 11 09:45:30 -6.07 -4.26 -547.163340 2 1 iter: 12 09:46:34 -6.31 -3.95 -547.164851 2 1 iter: 13 09:47:38 -6.89 -4.21 -547.164727 2 1 iter: 14 09:48:41 -7.24 -4.46 -547.164760 2 1 iter: 15 09:49:45 -7.31 -4.39 -547.164345 2 1 iter: 16 09:50:49 -7.32 -4.56 -547.164526 2 1 iter: 17 09:51:52 -7.37 -4.80 -547.164380 2 1 iter: 18 09:52:56 -7.55 -4.76 -547.164508 2 1 Converged after 18 iterations. Dipole moment: (-63.014818, -39.434125, -0.411507) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.199117 Potential: -604.115307 External: +0.000000 XC: -404.870198 Entropy (-ST): -1.750478 Local: +25.497118 -------------------------- Free energy: -548.039747 Extrapolated: -547.164508 Dipole-layer corrected work functions: 5.686029, 6.934505 eV Fermi level: -6.31027 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.41553 0.49418 0 338 -6.37651 0.43987 0 339 -6.34438 0.38964 0 340 -6.25002 0.23585 1 337 -6.35967 0.41404 1 338 -6.34556 0.39155 1 339 -6.31564 0.34229 1 340 -6.29657 0.31055 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00067 0.05924 -0.35608 1 O -0.00044 0.00928 0.49039 2 O -0.46064 -0.00698 -0.65658 3 O 0.46055 -0.00698 -0.65616 4 O -0.00035 0.00029 -0.01168 5 O -0.00162 -0.02995 0.25322 6 O -0.05203 0.00084 -0.02398 7 O 0.05043 -0.00068 -0.02603 8 O -0.00349 0.00771 -0.00114 9 O -0.00185 0.01019 0.00845 10 O -0.00081 -0.00906 -0.02017 11 O 0.00109 -0.00686 -0.01796 12 O -0.01184 0.04721 -0.02245 13 O 0.01573 -0.01038 0.00459 14 O 0.00063 -0.03714 -0.36055 15 O 0.00029 0.00068 0.52098 16 O -0.45578 0.00747 -0.65819 17 O 0.45601 0.00721 -0.65864 18 O -0.00039 0.00392 0.00608 19 O -0.00113 0.00982 0.21666 20 O -0.03395 -0.00353 -0.03877 21 O 0.03302 -0.00303 -0.04200 22 O 0.00128 -0.03188 0.00836 23 O -0.00139 -0.00640 0.01533 24 O 0.00648 0.01303 -0.01050 25 O 0.00433 0.01975 -0.00140 26 O 0.00030 -0.01093 -0.01865 27 O -0.03728 0.00171 -0.02335 28 O 0.01565 0.01249 0.02948 29 O -0.00135 -0.01595 -0.36124 30 O 0.00062 -0.00554 0.48887 31 O -0.45675 -0.00211 -0.66651 32 O 0.45689 -0.00190 -0.66682 33 O 0.00152 -0.00062 0.01114 34 O -0.00063 0.04562 0.56841 35 O 0.01300 0.00930 -0.07457 36 O -0.01326 0.01070 -0.07631 37 O 0.01520 -0.02039 -0.00536 38 O -0.00562 -0.00424 0.00512 39 O 0.00433 -0.00534 -0.00421 40 O -0.00547 -0.00441 -0.00655 41 O 0.02233 0.00822 0.02121 42 O -0.01089 -0.02034 -0.01357 43 O 0.02589 -0.00182 -0.01194 44 O -0.00016 -0.00714 1.43191 45 O 0.00050 0.00007 1.40282 46 O 0.00048 0.00377 1.43788 47 Ru -0.00030 0.00051 1.64590 48 Ru -0.00022 0.04357 -2.37869 49 Ru 0.00098 -0.08948 0.33357 50 Ru 0.00293 0.00866 -0.39501 51 Ru -0.00149 -0.01779 0.00355 52 Ru 0.00034 0.00173 -0.02733 53 Ru -0.00287 -0.01442 0.00814 54 Ru 0.00076 -0.00066 -0.00343 55 Ru -0.00022 -0.00223 1.64834 56 Ru -0.00134 -0.04914 -2.37690 57 Ru -0.00192 0.02241 0.32089 58 Ru -0.00026 0.14860 -0.31535 59 Ru 0.00032 0.01371 0.02341 60 Ru 0.00119 -0.00253 0.00378 61 Ti -0.00391 0.01940 0.00146 62 Ru 0.00055 0.00330 1.64417 63 Ru -0.00042 0.00767 -2.39779 64 Ru -0.00026 0.06516 0.29418 65 Ru -0.00026 -0.16838 -0.33547 66 Ru 0.00383 0.01406 0.06171 67 Ru 0.00333 0.00546 -0.00584 68 Ru -0.00578 -0.02272 0.00497 69 O 0.00245 -0.00366 -0.01848 70 O -0.00144 0.00124 0.00257 71 O 0.00011 0.00459 0.01355 72 O -0.01164 -0.00458 -0.00943 73 Ti -0.01131 -0.00194 0.00522 74 Ti -0.01357 0.01639 -0.03221 75 H -0.03953 0.00396 0.03758 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197245 -0.004178 20.166173 ( 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 0.001596 0.029554 23.348403 ( 0.0000, 0.0000, 0.0000) 9 O 3.200114 0.018352 22.735884 ( 0.0000, 0.0000, 0.0000) 10 O 1.233408 1.552089 21.401602 ( 0.0000, 0.0000, 0.0000) 11 O 5.161586 1.551929 21.401018 ( 0.0000, 0.0000, 0.0000) 12 O 0.011199 -0.014595 25.870402 ( 0.0000, 0.0000, 0.0000) 13 O 4.445163 1.538048 24.750522 ( 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 3.195440 3.113140 20.177554 ( 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 0.000391 3.072112 23.365254 ( 0.0000, 0.0000, 0.0000) 23 O 3.198914 3.107761 22.553557 ( 0.0000, 0.0000, 0.0000) 24 O 1.231192 4.672377 21.416701 ( 0.0000, 0.0000, 0.0000) 25 O 5.160073 4.670052 21.413941 ( 0.0000, 0.0000, 0.0000) 26 O 0.006176 3.081243 25.882893 ( 0.0000, 0.0000, 0.0000) 27 O 4.467733 4.711477 24.744258 ( 0.0000, 0.0000, 0.0000) 28 O 1.949006 4.691863 24.719228 ( 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 3.196317 6.221690 20.163248 ( 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 -0.008169 6.228351 23.363966 ( 0.0000, 0.0000, 0.0000) 38 O 3.200141 6.211247 22.753685 ( 0.0000, 0.0000, 0.0000) 39 O 1.246256 7.771693 21.419307 ( 0.0000, 0.0000, 0.0000) 40 O 5.146158 7.773778 21.418562 ( 0.0000, 0.0000, 0.0000) 41 O 0.030199 6.238509 25.989188 ( 0.0000, 0.0000, 0.0000) 42 O 4.441892 7.771418 24.592142 ( 0.0000, 0.0000, 0.0000) 43 O 1.958562 7.780783 24.580428 ( 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 -0.000434 -0.002518 21.402835 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197571 1.545035 21.451515 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199270 0.037611 24.881634 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004298 1.517904 24.673209 ( 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 -0.000871 3.108402 21.407548 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194679 4.680150 21.455151 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.204146 3.160549 25.190494 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003239 6.224136 21.466681 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195543 7.770702 21.470903 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205187 6.221476 24.847374 ( 0.0000, 0.0000, 0.0000) 69 O 3.154301 6.357259 26.535698 ( 0.0000, 0.0000, 0.0000) 70 O 3.185291 3.171301 26.830421 ( 0.0000, 0.0000, 0.0000) 71 O 3.197273 -0.164001 26.558930 ( 0.0000, 0.0000, 0.0000) 72 O 1.958804 1.539649 24.748398 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002867 7.847547 24.775425 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.008611 4.527835 24.792257 ( 0.0000, 0.0000, 0.0000) 75 H 0.621686 6.237081 26.763916 ( 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 09:55:26 -4.33 +inf -547.167005 3 1 iter: 2 09:56:25 -4.18 -3.35 -547.376557 3 1 iter: 3 09:57:20 -4.28 -2.48 -547.163187 2 1 iter: 4 09:58:15 -4.93 -3.17 -547.164682 3 1 iter: 5 09:59:09 -5.68 -4.00 -547.165543 2 1 iter: 6 10:00:11 -6.21 -4.24 -547.164798 2 1 iter: 7 10:01:18 -6.55 -4.41 -547.164982 2 1 iter: 8 10:02:25 -6.50 -4.54 -547.164847 2 1 iter: 9 10:03:31 -6.74 -4.69 -547.164798 2 1 iter: 10 10:04:38 -6.90 -4.70 -547.164888 2 1 iter: 11 10:05:45 -6.94 -4.58 -547.166535 2 1 iter: 12 10:06:51 -6.97 -3.92 -547.164997 2 1 iter: 13 10:07:54 -7.45 -4.92 -547.164956 2 1 Converged after 13 iterations. Dipole moment: (-63.046459, -39.383230, -0.411405) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.226689 Potential: -604.138068 External: +0.000000 XC: -404.874184 Entropy (-ST): -1.750471 Local: +25.495843 -------------------------- Free energy: -548.040192 Extrapolated: -547.164956 Dipole-layer corrected work functions: 5.686102, 6.934270 eV Fermi level: -6.31019 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.41553 0.49429 0 338 -6.37627 0.43964 0 339 -6.34442 0.38984 0 340 -6.24977 0.23559 1 337 -6.35976 0.41431 1 338 -6.34553 0.39164 1 339 -6.31574 0.34259 1 340 -6.29638 0.31035 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00068 0.05932 -0.35756 1 O -0.00044 0.00917 0.48901 2 O -0.46065 -0.00705 -0.65682 3 O 0.46057 -0.00704 -0.65641 4 O -0.00045 0.00009 -0.01327 5 O -0.00129 -0.03094 0.25212 6 O -0.05203 0.00070 -0.02513 7 O 0.05042 -0.00106 -0.02733 8 O -0.00197 0.00516 -0.00734 9 O -0.00121 0.01111 0.00979 10 O -0.00500 -0.00879 -0.00536 11 O 0.00537 -0.00579 -0.00372 12 O -0.00853 0.03760 -0.01971 13 O 0.01271 -0.00899 0.00039 14 O 0.00059 -0.03692 -0.36194 15 O 0.00035 0.00100 0.51946 16 O -0.45573 0.00772 -0.65840 17 O 0.45597 0.00744 -0.65887 18 O 0.00022 0.00428 0.00419 19 O -0.00128 0.01218 0.21680 20 O -0.03409 -0.00337 -0.03959 21 O 0.03321 -0.00253 -0.04312 22 O 0.00177 -0.03123 0.00197 23 O -0.00082 -0.00854 0.01023 24 O 0.00365 0.01002 -0.00749 25 O 0.00588 0.01667 0.00099 26 O 0.00128 -0.00281 -0.02092 27 O -0.02619 -0.00186 -0.01942 28 O 0.00333 0.01225 0.02622 29 O -0.00132 -0.01584 -0.36285 30 O 0.00058 -0.00557 0.48769 31 O -0.45668 -0.00227 -0.66675 32 O 0.45681 -0.00207 -0.66708 33 O 0.00161 0.00098 0.00781 34 O -0.00076 0.04716 0.57030 35 O 0.01291 0.00904 -0.07541 36 O -0.01318 0.01040 -0.07699 37 O 0.01487 -0.01734 -0.00347 38 O -0.00536 -0.00289 -0.00421 39 O 0.00336 -0.00362 0.00043 40 O -0.00401 -0.00413 -0.00144 41 O -0.00651 0.00350 0.01382 42 O -0.01171 -0.02359 -0.01443 43 O 0.02058 -0.00691 -0.01266 44 O -0.00015 -0.00735 1.43149 45 O 0.00049 0.00035 1.40251 46 O 0.00049 0.00381 1.43728 47 Ru -0.00029 0.00029 1.64546 48 Ru -0.00023 0.04338 -2.37970 49 Ru 0.00085 -0.09061 0.33142 50 Ru 0.00291 0.00876 -0.39402 51 Ru -0.00092 -0.01083 -0.00961 52 Ru 0.00041 -0.00024 -0.01461 53 Ru 0.00022 -0.00376 0.01267 54 Ru -0.00156 0.00394 0.00886 55 Ru -0.00021 -0.00201 1.64780 56 Ru -0.00135 -0.04863 -2.37836 57 Ru -0.00212 0.02262 0.31924 58 Ru -0.00037 0.14815 -0.31427 59 Ru -0.00040 0.00551 0.00530 60 Ru 0.00154 0.00056 0.00182 61 Ti -0.00494 0.00665 0.00182 62 Ru 0.00054 0.00333 1.64374 63 Ru -0.00041 0.00730 -2.39937 64 Ru -0.00015 0.06511 0.29582 65 Ru -0.00026 -0.16821 -0.33473 66 Ru 0.00425 0.01017 0.04960 67 Ru 0.00200 0.00394 -0.00516 68 Ru -0.01161 -0.01051 0.00494 69 O -0.00179 -0.00226 -0.01608 70 O -0.00157 0.00104 0.00092 71 O -0.00049 0.00402 0.00881 72 O -0.00829 -0.00603 -0.01300 73 Ti -0.00502 -0.00575 0.01613 74 Ti -0.00901 0.01814 -0.01660 75 H -0.03395 0.00538 0.05326 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197279 -0.005254 20.166728 ( 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 0.001753 0.030732 23.350840 ( 0.0000, 0.0000, 0.0000) 9 O 3.201878 0.016713 22.738283 ( 0.0000, 0.0000, 0.0000) 10 O 1.233994 1.553638 21.396708 ( 0.0000, 0.0000, 0.0000) 11 O 5.161445 1.553821 21.395499 ( 0.0000, 0.0000, 0.0000) 12 O 0.014114 -0.013840 25.868964 ( 0.0000, 0.0000, 0.0000) 13 O 4.449802 1.535692 24.753011 ( 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 3.194236 3.112762 20.177143 ( 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 0.000915 3.075082 23.367319 ( 0.0000, 0.0000, 0.0000) 23 O 3.199544 3.107190 22.554747 ( 0.0000, 0.0000, 0.0000) 24 O 1.232800 4.673227 21.412931 ( 0.0000, 0.0000, 0.0000) 25 O 5.160055 4.670889 21.411848 ( 0.0000, 0.0000, 0.0000) 26 O 0.012220 3.086048 25.881214 ( 0.0000, 0.0000, 0.0000) 27 O 4.466028 4.710782 24.742348 ( 0.0000, 0.0000, 0.0000) 28 O 1.952411 4.690101 24.715346 ( 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 3.197025 6.221540 20.163999 ( 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 -0.007309 6.225921 23.362408 ( 0.0000, 0.0000, 0.0000) 38 O 3.200880 6.208594 22.752639 ( 0.0000, 0.0000, 0.0000) 39 O 1.246904 7.774286 21.418595 ( 0.0000, 0.0000, 0.0000) 40 O 5.146426 7.777616 21.417622 ( 0.0000, 0.0000, 0.0000) 41 O 0.022492 6.242497 25.995538 ( 0.0000, 0.0000, 0.0000) 42 O 4.442016 7.762100 24.589781 ( 0.0000, 0.0000, 0.0000) 43 O 1.958108 7.772919 24.577116 ( 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 -0.000150 -0.001769 21.404829 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197773 1.545489 21.448262 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200222 0.032765 24.876221 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007481 1.519746 24.669871 ( 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 -0.000466 3.111196 21.410796 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195147 4.679069 21.454950 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.206391 3.160204 25.189618 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002707 6.226182 21.467297 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196400 7.770180 21.471092 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204672 6.217051 24.848617 ( 0.0000, 0.0000, 0.0000) 69 O 3.150005 6.352109 26.535284 ( 0.0000, 0.0000, 0.0000) 70 O 3.184032 3.170418 26.829622 ( 0.0000, 0.0000, 0.0000) 71 O 3.197595 -0.168055 26.554260 ( 0.0000, 0.0000, 0.0000) 72 O 1.960612 1.539392 24.747563 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002663 7.849972 24.772693 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.008879 4.533471 24.789821 ( 0.0000, 0.0000, 0.0000) 75 H 0.589290 6.241662 26.786926 ( 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 10:10:23 -2.48 +inf -547.200377 3 1 iter: 2 10:11:26 -3.03 -3.00 -547.803097 3 1 iter: 3 10:12:29 -3.36 -2.16 -547.304633 3 1 iter: 4 10:13:33 -3.91 -2.57 -547.186330 3 1 iter: 5 10:14:37 -4.59 -3.12 -547.173735 3 1 iter: 6 10:15:40 -4.74 -3.38 -547.168238 3 1 iter: 7 10:16:44 -5.03 -3.46 -547.164051 3 1 iter: 8 10:17:48 -5.17 -3.50 -547.166842 3 1 iter: 9 10:18:51 -4.79 -3.62 -547.167345 3 1 iter: 10 10:19:54 -5.07 -3.70 -547.163968 2 1 iter: 11 10:20:58 -5.36 -3.66 -547.165062 3 1 iter: 12 10:22:02 -5.67 -3.93 -547.167170 2 1 iter: 13 10:23:06 -5.85 -3.79 -547.164951 3 1 iter: 14 10:24:09 -5.94 -4.12 -547.164574 2 1 iter: 15 10:25:12 -6.18 -3.98 -547.165592 2 1 iter: 16 10:26:16 -6.52 -4.25 -547.165366 2 1 iter: 17 10:27:19 -6.75 -4.34 -547.165219 2 1 iter: 18 10:28:23 -6.64 -4.38 -547.166158 2 1 iter: 19 10:29:27 -6.69 -4.17 -547.165777 2 1 iter: 20 10:30:31 -6.91 -4.29 -547.165206 2 1 iter: 21 10:31:35 -7.14 -4.52 -547.165605 2 1 iter: 22 10:32:38 -7.23 -4.51 -547.165529 2 1 iter: 23 10:33:42 -7.16 -4.67 -547.164978 2 1 iter: 24 10:34:45 -7.56 -4.60 -547.165260 2 1 Converged after 24 iterations. Dipole moment: (-63.460439, -38.848114, -0.408589) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.187710 Potential: -604.098035 External: +0.000000 XC: -404.871478 Entropy (-ST): -1.750407 Local: +25.491747 -------------------------- Free energy: -548.040463 Extrapolated: -547.165260 Dipole-layer corrected work functions: 5.686242, 6.925865 eV Fermi level: -6.30605 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.41223 0.49535 0 338 -6.37009 0.43656 0 339 -6.34146 0.39174 0 340 -6.24460 0.23402 1 337 -6.35731 0.41693 1 338 -6.34161 0.39198 1 339 -6.31305 0.34499 1 340 -6.29103 0.30834 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00058 0.06176 -0.35773 1 O -0.00046 0.01033 0.48798 2 O -0.46088 -0.00714 -0.65672 3 O 0.46083 -0.00703 -0.65634 4 O 0.00073 0.00447 -0.03302 5 O -0.00041 -0.03229 0.25549 6 O -0.05271 -0.00045 -0.02337 7 O 0.05083 -0.00280 -0.02600 8 O -0.00158 -0.01768 -0.05508 9 O -0.00852 0.02977 -0.02948 10 O -0.01784 -0.01231 0.05516 11 O 0.01748 -0.01061 0.05661 12 O -0.02207 0.01741 -0.02821 13 O -0.00276 -0.00957 -0.02465 14 O 0.00045 -0.03684 -0.36065 15 O 0.00110 0.00185 0.51788 16 O -0.45568 0.00787 -0.65812 17 O 0.45599 0.00749 -0.65857 18 O 0.00702 0.01198 -0.00140 19 O -0.00052 0.02129 0.22603 20 O -0.03410 -0.00397 -0.03820 21 O 0.03307 -0.00179 -0.04211 22 O 0.00190 -0.04253 -0.03656 23 O -0.00310 -0.01324 -0.02127 24 O -0.01959 0.00232 0.03476 25 O 0.01420 0.01625 0.03408 26 O -0.02220 0.01856 -0.06059 27 O 0.02617 -0.01590 -0.00676 28 O -0.06086 0.00588 0.04114 29 O -0.00120 -0.01523 -0.36375 30 O 0.00029 -0.00626 0.48958 31 O -0.45652 -0.00218 -0.66643 32 O 0.45661 -0.00203 -0.66681 33 O -0.00161 0.00979 -0.00751 34 O -0.00072 0.05618 0.57379 35 O 0.01246 0.00948 -0.07478 36 O -0.01259 0.01039 -0.07581 37 O 0.01170 -0.01490 0.04125 38 O -0.00758 0.00855 -0.02783 39 O -0.00323 -0.00966 0.02654 40 O 0.00163 -0.02909 0.02912 41 O -0.04206 -0.01372 -0.09178 42 O -0.00043 0.00169 0.00027 43 O 0.01874 0.03083 -0.01649 44 O -0.00017 -0.00645 1.43056 45 O 0.00051 0.00009 1.40207 46 O 0.00051 0.00394 1.43612 47 Ru -0.00025 0.00075 1.64612 48 Ru -0.00034 0.04308 -2.37870 49 Ru 0.00088 -0.09576 0.33389 50 Ru 0.00343 0.01025 -0.37596 51 Ru 0.00021 0.02669 -0.09633 52 Ru 0.00040 -0.01124 0.02402 53 Ru 0.02129 0.04433 0.01482 54 Ru -0.01349 0.03359 0.10937 55 Ru -0.00017 -0.00216 1.64802 56 Ru -0.00142 -0.04767 -2.37784 57 Ru -0.00543 0.01873 0.31220 58 Ru 0.00005 0.13964 -0.30293 59 Ru 0.00064 -0.02791 -0.09478 60 Ru 0.00178 0.00985 -0.00706 61 Ti -0.02013 -0.04695 0.00433 62 Ru 0.00046 0.00322 1.64371 63 Ru -0.00026 0.00631 -2.39847 64 Ru 0.00092 0.06518 0.30194 65 Ru -0.00065 -0.16513 -0.32396 66 Ru 0.00784 -0.00826 -0.02819 67 Ru -0.00305 0.00339 -0.01373 68 Ru -0.01652 0.01438 -0.01097 69 O 0.02157 0.00843 0.01821 70 O 0.00621 0.01111 0.00366 71 O -0.00373 0.01188 0.01970 72 O -0.00584 -0.02440 -0.02469 73 Ti 0.00223 0.00955 0.10016 74 Ti 0.00323 -0.02904 0.06933 75 H 0.00470 0.00794 0.07678 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197266 -0.004759 20.166053 ( 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 0.001604 0.030308 23.349233 ( 0.0000, 0.0000, 0.0000) 9 O 3.200973 0.017856 22.737134 ( 0.0000, 0.0000, 0.0000) 10 O 1.233631 1.552723 21.398892 ( 0.0000, 0.0000, 0.0000) 11 O 5.161608 1.552799 21.398006 ( 0.0000, 0.0000, 0.0000) 12 O 0.012422 -0.013431 25.869002 ( 0.0000, 0.0000, 0.0000) 13 O 4.447845 1.536521 24.751842 ( 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 3.194833 3.113112 20.177380 ( 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 0.000705 3.072912 23.366134 ( 0.0000, 0.0000, 0.0000) 23 O 3.199210 3.107213 22.554251 ( 0.0000, 0.0000, 0.0000) 24 O 1.232024 4.673038 21.414840 ( 0.0000, 0.0000, 0.0000) 25 O 5.160218 4.670902 21.413124 ( 0.0000, 0.0000, 0.0000) 26 O 0.009296 3.083877 25.880979 ( 0.0000, 0.0000, 0.0000) 27 O 4.466414 4.710970 24.742767 ( 0.0000, 0.0000, 0.0000) 28 O 1.950595 4.691168 24.717851 ( 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 3.196720 6.221674 20.163791 ( 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 -0.007390 6.226588 23.363471 ( 0.0000, 0.0000, 0.0000) 38 O 3.200399 6.209816 22.752960 ( 0.0000, 0.0000, 0.0000) 39 O 1.246658 7.772927 21.419106 ( 0.0000, 0.0000, 0.0000) 40 O 5.146249 7.775557 21.418220 ( 0.0000, 0.0000, 0.0000) 41 O 0.025756 6.240619 25.992876 ( 0.0000, 0.0000, 0.0000) 42 O 4.441760 7.766127 24.590612 ( 0.0000, 0.0000, 0.0000) 43 O 1.958749 7.776709 24.578374 ( 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 -0.000299 -0.002144 21.403305 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197684 1.545218 21.449486 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199854 0.035044 24.879059 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005915 1.519078 24.671965 ( 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 -0.000634 3.109865 21.408970 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194982 4.679587 21.455064 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.205129 3.160285 25.190064 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002823 6.225367 21.467643 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196036 7.770551 21.470852 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204652 6.218860 24.847887 ( 0.0000, 0.0000, 0.0000) 69 O 3.152247 6.354450 26.535345 ( 0.0000, 0.0000, 0.0000) 70 O 3.184619 3.170937 26.830052 ( 0.0000, 0.0000, 0.0000) 71 O 3.197409 -0.166108 26.556892 ( 0.0000, 0.0000, 0.0000) 72 O 1.959599 1.539232 24.747703 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002574 7.848623 24.774730 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.008531 4.531355 24.790850 ( 0.0000, 0.0000, 0.0000) 75 H 0.603933 6.239677 26.777393 ( 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 10:37:15 -3.12 +inf -547.177099 3 1 iter: 2 10:38:19 -3.46 -3.08 -547.819881 3 1 iter: 3 10:39:22 -3.78 -2.15 -547.173666 3 1 iter: 4 10:40:26 -4.39 -3.24 -547.164574 3 1 iter: 5 10:41:23 -4.93 -3.40 -547.165567 3 1 iter: 6 10:42:18 -5.11 -3.70 -547.167591 2 1 iter: 7 10:43:13 -5.32 -3.72 -547.167831 3 1 iter: 8 10:44:07 -5.46 -3.92 -547.166934 2 1 iter: 9 10:45:10 -5.68 -4.00 -547.167058 2 1 iter: 10 10:46:17 -5.91 -3.99 -547.166952 2 1 iter: 11 10:47:24 -5.92 -4.19 -547.163852 2 1 iter: 12 10:48:31 -6.10 -3.53 -547.166567 2 1 iter: 13 10:49:37 -6.66 -4.23 -547.165903 2 1 iter: 14 10:50:44 -6.76 -4.28 -547.166183 2 1 iter: 15 10:51:50 -6.85 -4.54 -547.165910 2 1 iter: 16 10:52:53 -6.97 -4.42 -547.166184 2 1 iter: 17 10:53:57 -7.04 -4.56 -547.165959 2 1 iter: 18 10:55:00 -7.00 -4.56 -547.166839 2 1 iter: 19 10:56:04 -7.10 -4.32 -547.166036 2 1 iter: 20 10:57:08 -7.37 -4.59 -547.166265 2 1 iter: 21 10:58:12 -7.92 -5.11 -547.166165 2 1 Converged after 21 iterations. Dipole moment: (-63.237541, -39.201486, -0.408380) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.262338 Potential: -604.165220 External: +0.000000 XC: -404.880479 Entropy (-ST): -1.750582 Local: +25.492488 -------------------------- Free energy: -548.041456 Extrapolated: -547.166165 Dipole-layer corrected work functions: 5.686296, 6.925287 eV Fermi level: -6.30579 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.41153 0.49479 0 338 -6.37103 0.43837 0 339 -6.34063 0.39081 0 340 -6.24489 0.23485 1 337 -6.35611 0.41548 1 338 -6.34122 0.39178 1 339 -6.31204 0.34375 1 340 -6.29133 0.30927 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00066 0.06051 -0.35722 1 O -0.00043 0.00989 0.48869 2 O -0.46087 -0.00715 -0.65663 3 O 0.46080 -0.00708 -0.65624 4 O 0.00019 0.00260 -0.01704 5 O -0.00067 -0.03265 0.24947 6 O -0.05199 0.00044 -0.02470 7 O 0.05033 -0.00179 -0.02711 8 O -0.00079 -0.00847 -0.02280 9 O -0.00319 0.01748 -0.00738 10 O -0.00725 -0.00921 0.02564 11 O 0.00609 -0.00658 0.02781 12 O -0.01005 0.01525 -0.01062 13 O 0.00111 -0.00316 -0.00994 14 O 0.00048 -0.03658 -0.36066 15 O 0.00074 0.00136 0.51902 16 O -0.45586 0.00770 -0.65813 17 O 0.45614 0.00737 -0.65858 18 O 0.00432 0.00726 0.00131 19 O -0.00120 0.01830 0.21893 20 O -0.03421 -0.00362 -0.03869 21 O 0.03336 -0.00193 -0.04258 22 O 0.00255 -0.02858 -0.01942 23 O -0.00166 -0.00935 -0.00816 24 O -0.00600 0.00115 0.01143 25 O 0.00756 0.00993 0.01509 26 O -0.00945 0.00706 -0.02603 27 O 0.00467 -0.01184 -0.00965 28 O -0.03492 0.00868 0.02972 29 O -0.00127 -0.01554 -0.36272 30 O 0.00042 -0.00588 0.48909 31 O -0.45671 -0.00209 -0.66650 32 O 0.45682 -0.00190 -0.66686 33 O -0.00005 0.00552 -0.00148 34 O -0.00063 0.05259 0.57390 35 O 0.01280 0.00893 -0.07528 36 O -0.01301 0.01010 -0.07648 37 O 0.01140 -0.01436 0.02943 38 O -0.00699 0.00386 -0.01671 39 O -0.00072 -0.00479 0.01238 40 O 0.00114 -0.01310 0.01308 41 O -0.03646 -0.00667 -0.00048 42 O 0.00250 -0.01121 -0.00840 43 O 0.00296 0.00827 -0.01232 44 O -0.00015 -0.00687 1.43083 45 O 0.00049 0.00017 1.40205 46 O 0.00050 0.00387 1.43640 47 Ru -0.00026 0.00065 1.64595 48 Ru -0.00029 0.04308 -2.37969 49 Ru 0.00067 -0.09341 0.32850 50 Ru 0.00310 0.00985 -0.38703 51 Ru -0.00036 0.00636 -0.03947 52 Ru 0.00008 -0.00437 0.00988 53 Ru 0.01015 0.01783 0.00768 54 Ru -0.00690 0.01194 0.02629 55 Ru -0.00019 -0.00229 1.64801 56 Ru -0.00137 -0.04822 -2.37818 57 Ru -0.00383 0.02074 0.31517 58 Ru -0.00029 0.14520 -0.30754 59 Ru -0.00028 -0.01299 -0.03873 60 Ru 0.00164 0.00357 -0.00319 61 Ti -0.01297 -0.02368 0.00052 62 Ru 0.00050 0.00338 1.64392 63 Ru -0.00035 0.00698 -2.39942 64 Ru 0.00053 0.06523 0.29935 65 Ru -0.00051 -0.16845 -0.32916 66 Ru 0.00517 -0.00284 -0.00514 67 Ru -0.00124 0.00624 -0.00703 68 Ru -0.01503 0.00948 -0.00633 69 O 0.00730 0.00676 0.00170 70 O 0.00181 0.00444 0.00060 71 O -0.00215 0.01063 0.01242 72 O -0.00072 -0.01053 -0.01467 73 Ti 0.00264 0.00529 0.04072 74 Ti -0.00121 -0.00771 0.01456 75 H -0.02185 0.00471 0.04091 Writing to Ti-ACD-OH1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.049 3.048 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 345.460 345.460 1.0% | Hamiltonian: 14.652 0.005 0.0% | Atomic: 1.949 0.025 0.0% | XC Correction: 1.925 1.925 0.0% | Calculate atomic Hamiltonians: 0.249 0.249 0.0% | Communicate: 6.059 6.059 0.0% | Hartree integrate/restrict: 0.114 0.114 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.786 1.508 0.0% | Communicate bwd 0: 0.400 0.400 0.0% | Communicate bwd 1: 0.433 0.433 0.0% | Communicate fwd 0: 0.414 0.414 0.0% | Communicate fwd 1: 0.463 0.463 0.0% | fft: 0.261 0.261 0.0% | fft2: 0.308 0.308 0.0% | XC 3D grid: 2.467 2.467 0.0% | vbar: 0.021 0.021 0.0% | LCAO initialization: 55.630 5.839 0.0% | LCAO eigensolver: 25.977 0.032 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 9.108 9.108 0.0% | Orbital Layouts: 16.768 16.768 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.068 0.068 0.0% | LCAO to grid: 20.095 20.095 0.1% | Set positions (LCAO WFS): 3.719 2.981 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.408 0.408 0.0% | mktci: 0.325 0.325 0.0% | Redistribute: 0.036 0.036 0.0% | SCF-cycle: 33484.011 1.225 0.0% | Davidson: 32929.970 5208.630 14.7% |-----| Apply hamiltonian: 648.919 648.919 1.8% || Subspace diag: 5189.960 0.362 0.0% | calc_h_matrix: 1866.866 1284.593 3.6% || Apply hamiltonian: 582.274 582.274 1.6% || diagonalize: 261.744 261.744 0.7% | rotate_psi: 3060.988 3060.988 8.7% |--| calc. matrices: 13162.458 9300.588 26.3% |----------| Apply hamiltonian: 3861.870 3861.870 10.9% |---| diagonalize: 2626.164 2626.164 7.4% |--| rotate_psi: 6093.837 6093.837 17.2% |------| Density: 70.347 0.019 0.0% | Atomic density matrices: 9.219 9.219 0.0% | Mix: 2.843 2.843 0.0% | Multipole moments: 0.590 0.590 0.0% | Pseudo density: 57.676 57.661 0.2% | Symmetrize density: 0.015 0.015 0.0% | Hamiltonian: 317.701 0.100 0.0% | Atomic: 42.094 0.547 0.0% | XC Correction: 41.547 41.547 0.1% | Calculate atomic Hamiltonians: 5.429 5.429 0.0% | Communicate: 130.960 130.960 0.4% | Hartree integrate/restrict: 2.594 2.594 0.0% | Poisson: 81.797 33.032 0.1% | Communicate bwd 0: 8.767 8.767 0.0% | Communicate bwd 1: 9.534 9.534 0.0% | Communicate fwd 0: 8.152 8.152 0.0% | Communicate fwd 1: 10.063 10.063 0.0% | fft: 5.669 5.669 0.0% | fft2: 6.580 6.580 0.0% | XC 3D grid: 54.297 54.297 0.2% | vbar: 0.430 0.430 0.0% | Orthonormalize: 164.769 0.026 0.0% | calc_s_matrix: 27.321 27.321 0.1% | inverse-cholesky: 69.148 69.148 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 68.269 68.269 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1446.562 1446.562 4.1% |-| ------------------------------------------------------------------- Total: 35349.400 100.0% Memory usage: 518.76 MiB Date: Thu Sep 7 10:58:29 2023