___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node495.cluster Date: Thu Sep 7 03:05:03 2023 Arch: x86_64 Pid: 13212 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Reference energy: -2764248.265035 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.76 MiB Calculator: 229.97 MiB Density: 6.18 MiB Arrays: 1.56 MiB Localized functions: 4.03 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 222.50 MiB Arrays psit_nG: 145.90 MiB Eigensolver: 75.51 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 77 Number of atomic orbitals: 1377 Number of bands in calculation: 415 Bands to converge: occupied states only Number of valence electrons: 685 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 415 bands from LCAO basis set H O O O Ti O O O Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197641 -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 O 0.701828 6.233686 26.669431 ( 0.0000, 0.0000, 0.0000) 76 H 0.001828 6.233686 27.369431 ( 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 03:07:01 +0.50 +inf -769.188737 2 1 iter: 2 03:07:57 +2.39 -0.97 -3230.251832 35 1 iter: 3 03:08:54 +0.84 -0.51 -463.583329 3 1 iter: 4 03:09:50 +1.23 -0.94 -421.198300 35 1 iter: 5 03:10:46 +0.99 -1.05 -529.201828 3 1 iter: 6 03:11:43 +1.21 -1.05 -479.865644 35 1 iter: 7 03:12:39 +1.38 -1.14 -481.067399 37 1 iter: 8 03:13:35 +1.18 -1.24 -513.503880 36 1 iter: 9 03:14:31 +1.04 -1.36 -540.810751 34 1 iter: 10 03:15:27 +0.90 -1.35 -549.350800 4 1 iter: 11 03:16:24 +0.45 -1.40 -559.488445 4 1 iter: 12 03:17:20 +0.30 -1.30 -555.007515 35 1 iter: 13 03:18:17 +0.08 -1.40 -557.863890 3 1 iter: 14 03:19:13 -0.26 -1.40 -559.670038 4 1 iter: 15 03:20:09 -0.25 -1.37 -561.710848 3 1 iter: 16 03:21:05 -0.37 -1.39 -574.484337 4 1 iter: 17 03:22:01 -0.81 -1.33 -551.397772 4 1 iter: 18 03:22:57 -0.78 -1.42 -556.672916 28 1 iter: 19 03:23:54 -0.85 -1.39 -548.600926 34 1 iter: 20 03:24:50 -1.03 -1.46 -542.199129 37 1 iter: 21 03:25:47 -1.59 -1.58 -541.686231 4 1 iter: 22 03:26:43 -1.83 -1.59 -541.693517 3 1 iter: 23 03:27:39 -2.05 -1.60 -541.188279 3 1 iter: 24 03:28:35 -2.07 -1.63 -541.536250 3 1 iter: 25 03:29:31 -1.73 -1.67 -543.983939 4 1 iter: 26 03:30:27 -1.84 -1.72 -541.222722 3 1 iter: 27 03:31:24 -2.17 -1.98 -541.505176 4 1 iter: 28 03:32:20 -2.44 -1.99 -540.810033 3 1 iter: 29 03:33:16 -2.49 -2.27 -540.781409 3 1 iter: 30 03:34:13 -2.57 -2.39 -541.499752 3 1 iter: 31 03:35:09 -3.06 -2.17 -540.741783 3 1 iter: 32 03:36:05 -3.40 -2.51 -540.714030 3 1 iter: 33 03:37:01 -3.77 -2.54 -540.787790 3 1 iter: 34 03:37:57 -3.90 -2.48 -540.738904 3 1 iter: 35 03:38:54 -3.73 -2.54 -540.672502 3 1 iter: 36 03:39:50 -3.87 -2.66 -540.722535 3 1 iter: 37 03:40:46 -4.04 -2.60 -540.656754 3 1 iter: 38 03:41:43 -3.40 -2.73 -541.009720 3 1 iter: 39 03:42:39 -3.53 -2.25 -540.637437 3 1 iter: 40 03:43:35 -3.87 -2.86 -540.637893 3 1 iter: 41 03:44:31 -3.94 -2.96 -540.629601 2 1 iter: 42 03:45:27 -4.46 -2.94 -540.639107 3 1 iter: 43 03:46:24 -4.65 -3.00 -540.630050 3 1 iter: 44 03:47:20 -4.89 -3.07 -540.639782 2 1 iter: 45 03:48:16 -4.79 -3.14 -540.632345 2 1 iter: 46 03:49:12 -4.73 -3.10 -540.638621 3 1 iter: 47 03:50:09 -5.14 -3.31 -540.631476 2 1 iter: 48 03:51:05 -5.33 -3.26 -540.636543 2 1 iter: 49 03:52:01 -5.39 -3.37 -540.631225 3 1 iter: 50 03:52:57 -5.24 -3.45 -540.637917 2 1 iter: 51 03:53:54 -5.50 -3.57 -540.633639 2 1 iter: 52 03:54:50 -5.73 -3.65 -540.636530 2 1 iter: 53 03:55:46 -6.15 -3.67 -540.634414 2 1 iter: 54 03:56:42 -5.93 -3.79 -540.636078 2 1 iter: 55 03:57:39 -5.66 -3.79 -540.632585 2 1 iter: 56 03:58:35 -5.83 -3.85 -540.635312 3 1 iter: 57 03:59:31 -6.26 -3.79 -540.632902 2 1 iter: 58 04:00:27 -6.54 -4.08 -540.633005 2 1 iter: 59 04:01:24 -6.40 -4.09 -540.632308 2 1 iter: 60 04:02:20 -6.54 -4.32 -540.632201 2 1 iter: 61 04:03:16 -6.69 -4.40 -540.631777 2 1 iter: 62 04:04:12 -7.12 -4.36 -540.633411 2 1 iter: 63 04:05:08 -7.16 -4.22 -540.632051 2 1 iter: 64 04:06:04 -7.33 -4.41 -540.632085 2 1 iter: 65 04:07:01 -7.22 -4.51 -540.632472 2 1 iter: 66 04:07:57 -7.36 -4.71 -540.632349 2 1 iter: 67 04:08:53 -7.55 -4.71 -540.632537 2 1 Converged after 67 iterations. Dipole moment: (-60.493680, -46.449915, -0.061330) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +517.331249 Potential: -660.157128 External: +0.000000 XC: -422.942453 Entropy (-ST): -1.752567 Local: +26.012077 -------------------------- Free energy: -541.508821 Extrapolated: -540.632537 Dipole-layer corrected work functions: 5.687116, 5.873185 eV Fermi level: -5.78015 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -5.88559 0.49441 0 341 -5.81664 0.39348 0 342 -5.80768 0.37893 0 343 -5.74060 0.26826 1 340 -5.85419 0.45140 1 341 -5.82395 0.40518 1 342 -5.77741 0.32876 1 343 -5.75318 0.28865 No gap Forces in eV/Ang: 0 O 0.00078 0.00958 -0.34281 1 O -0.00042 0.01780 0.49856 2 O -0.45952 -0.00592 -0.65867 3 O 0.46157 -0.00657 -0.65804 4 O -0.00693 0.00055 0.01806 5 O -0.00190 -0.11169 0.33413 6 O -0.02729 0.00467 -0.03696 7 O 0.02613 0.00387 -0.03788 8 O -0.01689 -0.19753 0.19098 9 O -0.00081 -0.02868 0.13579 10 O -0.02487 0.00945 0.01655 11 O 0.02175 0.01417 0.00766 12 O 0.05499 -1.30074 0.20742 13 O -0.01750 0.14535 0.05216 14 O 0.00073 -0.00027 -0.33646 15 O 0.00024 -0.00546 0.51693 16 O -0.46041 0.00496 -0.66132 17 O 0.46050 0.00461 -0.66103 18 O -0.00174 -0.01043 0.03147 19 O -0.00009 0.08776 0.30196 20 O -0.03052 0.00583 -0.04669 21 O 0.03083 0.00574 -0.04836 22 O -0.00887 0.17352 0.20441 23 O 0.00231 0.01963 0.09207 24 O 0.01068 0.00911 0.01693 25 O -0.01046 0.00581 0.02216 26 O 0.05015 1.20232 0.24465 27 O 0.52019 -0.01823 0.29297 28 O -0.50878 0.04211 0.32187 29 O -0.00083 -0.00748 -0.39764 30 O -0.00002 -0.00761 0.49790 31 O -0.45886 -0.00065 -0.67071 32 O 0.45952 -0.00046 -0.67016 33 O -0.00030 0.00634 -0.00860 34 O 0.01234 0.01839 0.56254 35 O 0.01377 -0.00084 -0.07785 36 O -0.01338 -0.00058 -0.07954 37 O -0.02060 0.06948 0.94325 38 O 0.00213 -0.02407 0.21366 39 O -0.02208 0.00235 0.01713 40 O 0.01659 0.00807 0.01442 41 O -38.16728 -0.42751 -42.56115 42 O 0.57878 -0.11443 0.23957 43 O -0.54279 -0.16223 0.28704 44 O -0.00036 -0.00936 1.43060 45 O 0.00031 0.00302 1.39763 46 O 0.00015 0.00405 1.42299 47 Ru 0.00013 -0.00582 1.63848 48 Ru -0.00233 0.04207 -2.38732 49 Ru 0.00164 -0.09369 0.26246 50 Ru 0.00229 0.05385 -0.37836 51 Ru -0.00121 0.00792 -0.02129 52 Ru 0.00468 0.04013 -0.04730 53 Ru 0.00729 0.43785 -0.59274 54 Ru -0.03852 0.05676 -1.03471 55 Ru 0.00013 0.00265 1.63461 56 Ru -0.00063 -0.03575 -2.37634 57 Ru -0.00003 0.01638 0.27596 58 Ru -0.00221 0.02266 -0.25620 59 Ru -0.01109 0.00502 -0.02637 60 Ru 0.00573 -0.01158 -0.05459 61 Ti 0.01156 -0.31793 -0.24924 62 Ru 0.00006 0.00404 1.67181 63 Ru -0.00019 -0.00514 -2.40481 64 Ru -0.00170 0.06708 0.35250 65 Ru -0.00153 -0.09118 -0.31215 66 Ru -0.04252 -0.00337 -0.44298 67 Ru 0.00657 -0.00671 -0.05069 68 Ru 0.14319 0.25533 -1.62063 69 O 0.54772 0.06237 0.97851 70 O 0.01467 0.03873 0.23631 71 O 0.00762 -0.15288 0.46195 72 O 0.00347 0.14930 0.05592 73 Ti -0.36030 4.65490 -3.59706 74 Ti -0.36833 -4.54755 -3.32745 75 O 35.24893 0.09479 43.23771 76 H 2.85915 -0.03067 5.32543 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O O O Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197636 -0.007425 20.157856 ( 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 -0.002038 0.121927 23.305876 ( 0.0000, 0.0000, 0.0000) 9 O 3.195332 0.025769 22.726106 ( 0.0000, 0.0000, 0.0000) 10 O 1.247863 1.552214 21.364758 ( 0.0000, 0.0000, 0.0000) 11 O 5.145995 1.552203 21.364558 ( 0.0000, 0.0000, 0.0000) 12 O -0.005423 0.012378 25.831423 ( 0.0000, 0.0000, 0.0000) 13 O 4.416990 1.525162 24.763293 ( 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 3.197205 3.120001 20.170370 ( 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 -0.001898 3.011135 23.339398 ( 0.0000, 0.0000, 0.0000) 23 O 3.196938 3.097680 22.547477 ( 0.0000, 0.0000, 0.0000) 24 O 1.226976 4.669434 21.436868 ( 0.0000, 0.0000, 0.0000) 25 O 5.167022 4.669656 21.436137 ( 0.0000, 0.0000, 0.0000) 26 O -0.005142 3.046838 25.790937 ( 0.0000, 0.0000, 0.0000) 27 O 4.442288 4.702349 24.717855 ( 0.0000, 0.0000, 0.0000) 28 O 1.950969 4.701041 24.714077 ( 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 6.220314 20.169943 ( 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 -0.001367 6.211834 23.423185 ( 0.0000, 0.0000, 0.0000) 38 O 3.197037 6.215763 22.740943 ( 0.0000, 0.0000, 0.0000) 39 O 1.244503 7.759720 21.430761 ( 0.0000, 0.0000, 0.0000) 40 O 5.149506 7.759593 21.430459 ( 0.0000, 0.0000, 0.0000) 41 O -0.024877 6.233387 25.939652 ( 0.0000, 0.0000, 0.0000) 42 O 4.435520 7.794377 24.581066 ( 0.0000, 0.0000, 0.0000) 43 O 1.956444 7.795740 24.580198 ( 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 -0.000761 0.004765 21.419815 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196886 1.540780 21.440697 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194966 0.025542 24.921293 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003123 1.505903 24.699318 ( 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 -0.000831 3.094505 21.439659 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196840 4.675738 21.457435 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196160 3.157892 25.188152 ( 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 -0.000709 6.220052 21.445016 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196989 7.781283 21.473826 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196350 6.222212 24.857349 ( 0.0000, 0.0000, 0.0000) 69 O 3.191080 6.357820 26.534658 ( 0.0000, 0.0000, 0.0000) 70 O 3.185969 3.178228 26.828566 ( 0.0000, 0.0000, 0.0000) 71 O 3.196066 -0.162058 26.590972 ( 0.0000, 0.0000, 0.0000) 72 O 1.971842 1.525288 24.763352 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001183 7.681660 24.861593 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000813 4.731675 24.862970 ( 0.0000, 0.0000, 0.0000) 75 O 0.726490 6.233752 26.699683 ( 0.0000, 0.0000, 0.0000) 76 H 0.003828 6.233665 27.373157 ( 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 04:11:06 -1.42 +inf -549.045526 4 1 iter: 2 04:12:02 -0.04 -1.76 -873.755531 37 1 iter: 3 04:12:58 -1.30 -0.90 -577.487654 36 1 iter: 4 04:13:54 -1.46 -1.41 -545.732519 37 1 iter: 5 04:14:51 -1.81 -2.12 -545.032107 4 1 iter: 6 04:15:47 -2.23 -2.27 -544.808504 3 1 iter: 7 04:16:43 -2.07 -2.40 -545.230018 4 1 iter: 8 04:17:39 -2.66 -2.07 -544.622881 4 1 iter: 9 04:18:35 -2.59 -2.44 -544.291510 3 1 iter: 10 04:19:31 -2.40 -2.80 -544.502601 2 1 iter: 11 04:20:28 -2.74 -2.40 -544.225687 3 1 iter: 12 04:21:24 -3.05 -3.06 -544.268762 3 1 iter: 13 04:22:20 -3.35 -2.81 -544.219992 3 1 iter: 14 04:23:17 -3.41 -3.15 -544.233241 3 1 iter: 15 04:24:13 -3.70 -2.79 -544.217819 3 1 iter: 16 04:25:09 -3.99 -3.08 -544.220586 3 1 iter: 17 04:26:05 -4.25 -3.43 -544.216033 2 1 iter: 18 04:27:01 -4.40 -3.44 -544.219092 3 1 iter: 19 04:27:57 -4.60 -3.70 -544.227282 2 1 iter: 20 04:28:54 -5.12 -3.40 -544.218853 2 1 iter: 21 04:29:50 -5.32 -3.61 -544.220230 3 1 iter: 22 04:30:47 -5.53 -3.81 -544.220670 2 1 iter: 23 04:31:43 -5.59 -3.98 -544.219735 2 1 iter: 24 04:32:39 -5.67 -3.99 -544.218481 2 1 iter: 25 04:33:35 -5.95 -3.85 -544.222291 2 1 iter: 26 04:34:31 -6.12 -3.85 -544.220595 2 1 iter: 27 04:35:27 -6.15 -4.18 -544.219725 2 1 iter: 28 04:36:24 -6.10 -4.11 -544.221475 2 1 iter: 29 04:37:20 -6.28 -4.16 -544.221812 2 1 iter: 30 04:38:16 -6.49 -3.95 -544.220368 2 1 iter: 31 04:39:12 -6.87 -4.45 -544.221202 2 1 iter: 32 04:40:09 -6.68 -4.21 -544.220640 2 1 iter: 33 04:41:05 -6.52 -4.41 -544.218877 2 1 iter: 34 04:42:01 -6.87 -4.21 -544.220049 2 1 iter: 35 04:42:57 -7.18 -4.62 -544.220297 2 1 iter: 36 04:43:54 -7.36 -4.49 -544.219827 2 1 iter: 37 04:44:50 -7.48 -4.67 -544.219856 2 1 Converged after 37 iterations. Dipole moment: (-58.858490, -46.394495, -0.080263) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +500.462907 Potential: -649.424333 External: +0.000000 XC: -420.456998 Entropy (-ST): -1.749975 Local: +26.073555 -------------------------- Free energy: -545.094844 Extrapolated: -544.219856 Dipole-layer corrected work functions: 5.686299, 5.929808 eV Fermi level: -5.80805 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -5.91346 0.49437 0 341 -5.84464 0.39364 0 342 -5.83640 0.38026 0 343 -5.76829 0.26793 1 340 -5.88294 0.45263 1 341 -5.85181 0.40511 1 342 -5.80492 0.32811 1 343 -5.78029 0.28735 No gap Forces in eV/Ang: 0 O 0.00092 0.00947 -0.34560 1 O -0.00035 0.01822 0.49457 2 O -0.45797 -0.00611 -0.65537 3 O 0.45987 -0.00624 -0.65495 4 O -0.00663 0.00023 0.01945 5 O -0.00171 -0.11299 0.33441 6 O -0.02805 0.00465 -0.03623 7 O 0.02691 0.00388 -0.03723 8 O -0.01565 -0.23641 0.20417 9 O -0.00087 -0.02788 0.12900 10 O -0.02803 0.00939 0.01898 11 O 0.02608 0.01369 0.01097 12 O 0.04916 -1.25882 0.17681 13 O -0.00785 0.14223 0.04967 14 O 0.00061 -0.00007 -0.33953 15 O 0.00036 -0.00554 0.51339 16 O -0.45855 0.00464 -0.65822 17 O 0.45877 0.00460 -0.65786 18 O -0.00156 -0.01021 0.03078 19 O -0.00005 0.08938 0.30374 20 O -0.03103 0.00579 -0.04597 21 O 0.03122 0.00570 -0.04755 22 O -0.00764 0.20892 0.22527 23 O 0.00253 0.01836 0.08980 24 O 0.00918 0.00835 0.01635 25 O -0.00848 0.00557 0.02157 26 O 0.04186 1.15934 0.22602 27 O 0.49717 -0.02561 0.26340 28 O -0.48366 0.02733 0.28837 29 O -0.00093 -0.00745 -0.39947 30 O 0.00011 -0.00768 0.49358 31 O -0.45738 -0.00051 -0.66744 32 O 0.45793 -0.00053 -0.66728 33 O -0.00034 0.00716 -0.00618 34 O 0.01179 0.01848 0.55725 35 O 0.01294 -0.00082 -0.07674 36 O -0.01269 -0.00048 -0.07846 37 O -0.02339 0.06955 0.85524 38 O 0.00311 -0.02063 0.20930 39 O -0.02395 0.00370 0.01672 40 O 0.01932 0.00800 0.01386 41 O -22.97251 -0.51892 -25.46835 42 O 0.56267 -0.09767 0.21801 43 O -0.52530 -0.13840 0.25734 44 O -0.00035 -0.00919 1.43512 45 O 0.00000 0.00286 1.40169 46 O 0.00020 0.00386 1.42746 47 Ru 0.00003 -0.00533 1.63597 48 Ru -0.00191 0.04197 -2.38527 49 Ru 0.00154 -0.09403 0.26390 50 Ru 0.00190 0.05380 -0.37735 51 Ru -0.00127 0.00669 -0.04421 52 Ru 0.00322 0.04159 -0.04753 53 Ru 0.00496 0.41664 -0.53307 54 Ru -0.03329 0.05593 -0.98206 55 Ru 0.00021 0.00220 1.63241 56 Ru -0.00068 -0.03602 -2.37397 57 Ru -0.00001 0.01655 0.27736 58 Ru -0.00187 0.02067 -0.25705 59 Ru -0.01007 0.00567 -0.05165 60 Ru 0.00471 -0.01691 -0.05730 61 Ti 0.00446 -0.29495 -0.21245 62 Ru 0.00028 0.00406 1.66893 63 Ru -0.00036 -0.00474 -2.40217 64 Ru -0.00160 0.06730 0.35335 65 Ru -0.00113 -0.08932 -0.31278 66 Ru -0.04016 -0.00342 -0.42223 67 Ru 0.00532 -0.00345 -0.05387 68 Ru 0.11504 0.23482 -1.42837 69 O 0.59849 0.05360 0.79854 70 O 0.01752 0.03151 0.21327 71 O 0.00802 -0.14270 0.40635 72 O -0.00471 0.14483 0.05363 73 Ti -0.23882 4.83872 -3.56047 74 Ti -0.25694 -4.67720 -3.28811 75 O 20.05414 0.02710 27.21514 76 H 2.63955 -0.01888 4.33579 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O O O Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197596 -0.007426 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 -0.002128 0.120060 23.307312 ( 0.0000, 0.0000, 0.0000) 9 O 3.195326 0.025596 22.726883 ( 0.0000, 0.0000, 0.0000) 10 O 1.247655 1.552275 21.364902 ( 0.0000, 0.0000, 0.0000) 11 O 5.146201 1.552288 21.364658 ( 0.0000, 0.0000, 0.0000) 12 O -0.005155 0.004592 25.832303 ( 0.0000, 0.0000, 0.0000) 13 O 4.417023 1.526055 24.763593 ( 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 3.197197 3.119936 20.170563 ( 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 -0.001937 3.012793 23.341037 ( 0.0000, 0.0000, 0.0000) 23 O 3.196956 3.097788 22.548039 ( 0.0000, 0.0000, 0.0000) 24 O 1.227023 4.669481 21.436969 ( 0.0000, 0.0000, 0.0000) 25 O 5.166984 4.669690 21.436271 ( 0.0000, 0.0000, 0.0000) 26 O -0.004942 3.053971 25.792239 ( 0.0000, 0.0000, 0.0000) 27 O 4.445307 4.702119 24.719304 ( 0.0000, 0.0000, 0.0000) 28 O 1.948056 4.701090 24.715653 ( 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 3.197138 6.220367 20.169923 ( 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 -0.001542 6.212284 23.427959 ( 0.0000, 0.0000, 0.0000) 38 O 3.197065 6.215659 22.742260 ( 0.0000, 0.0000, 0.0000) 39 O 1.244332 7.759755 21.430866 ( 0.0000, 0.0000, 0.0000) 40 O 5.149655 7.759645 21.430544 ( 0.0000, 0.0000, 0.0000) 41 O -0.042110 6.229237 25.922686 ( 0.0000, 0.0000, 0.0000) 42 O 4.439022 7.793890 24.582291 ( 0.0000, 0.0000, 0.0000) 43 O 1.953195 7.795051 24.581607 ( 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 -0.000770 0.004798 21.419331 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196895 1.541062 21.440388 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194978 0.028055 24.918358 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003293 1.506258 24.693417 ( 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 -0.000887 3.094548 21.439105 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196862 4.675582 21.457040 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196127 3.156182 25.187095 ( 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 -0.000948 6.220029 21.442463 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197012 7.781289 21.473450 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196851 6.223555 24.849767 ( 0.0000, 0.0000, 0.0000) 69 O 3.195393 6.358091 26.538270 ( 0.0000, 0.0000, 0.0000) 70 O 3.186107 3.178369 26.829747 ( 0.0000, 0.0000, 0.0000) 71 O 3.196122 -0.162893 26.593121 ( 0.0000, 0.0000, 0.0000) 72 O 1.971741 1.526187 24.763679 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001678 7.714571 24.838863 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001513 4.700279 24.842027 ( 0.0000, 0.0000, 0.0000) 75 O 0.724833 6.233342 26.737216 ( 0.0000, 0.0000, 0.0000) 76 H 0.019013 6.233644 27.392660 ( 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 04:47:02 -1.54 +inf -546.445843 4 1 iter: 2 04:47:58 -2.30 -2.95 -546.430923 3 1 iter: 3 04:48:54 -2.78 -2.93 -546.502939 3 1 iter: 4 04:49:50 -3.09 -2.48 -546.767325 3 1 iter: 5 04:50:47 -2.95 -2.35 -546.373170 3 1 iter: 6 04:51:43 -3.09 -2.87 -546.360514 3 1 iter: 7 04:52:39 -3.77 -3.21 -546.346823 3 1 iter: 8 04:53:35 -3.95 -3.15 -546.349221 3 1 iter: 9 04:54:31 -3.86 -3.20 -546.378859 3 1 iter: 10 04:55:27 -4.00 -2.93 -546.343712 2 1 iter: 11 04:56:23 -4.41 -3.30 -546.345420 3 1 iter: 12 04:57:20 -4.56 -3.50 -546.357592 3 1 iter: 13 04:58:16 -4.54 -3.33 -546.347121 3 1 iter: 14 04:59:12 -4.77 -3.71 -546.347114 2 1 iter: 15 05:00:08 -5.31 -3.95 -546.348426 2 1 iter: 16 05:01:04 -5.59 -3.78 -546.345108 2 1 iter: 17 05:02:00 -5.80 -3.70 -546.346524 2 1 iter: 18 05:02:56 -6.01 -4.04 -546.348805 2 1 iter: 19 05:03:52 -5.86 -3.89 -546.346500 2 1 iter: 20 05:04:48 -5.93 -4.23 -546.345800 2 1 iter: 21 05:05:44 -6.10 -4.09 -546.347317 2 1 iter: 22 05:06:40 -6.29 -4.14 -546.346094 2 1 iter: 23 05:07:36 -6.38 -4.31 -546.346093 2 1 iter: 24 05:08:32 -6.48 -4.37 -546.347626 2 1 iter: 25 05:09:28 -6.69 -4.27 -546.346394 2 1 iter: 26 05:10:24 -6.91 -4.73 -546.345923 2 1 iter: 27 05:11:20 -7.21 -4.35 -546.346649 2 1 iter: 28 05:12:17 -7.30 -4.63 -546.346308 2 1 iter: 29 05:13:13 -7.28 -4.68 -546.346076 2 1 iter: 30 05:14:09 -7.29 -4.56 -546.346731 2 1 iter: 31 05:15:05 -7.47 -4.64 -546.346390 2 1 Converged after 31 iterations. Dipole moment: (-57.998541, -45.769188, -0.122915) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +489.675762 Potential: -642.433551 External: +0.000000 XC: -418.817136 Entropy (-ST): -1.746280 Local: +26.101674 -------------------------- Free energy: -547.219530 Extrapolated: -546.346390 Dipole-layer corrected work functions: 5.686622, 6.059537 eV Fermi level: -5.87308 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -5.97875 0.49471 0 341 -5.91029 0.39464 0 342 -5.90891 0.39242 0 343 -5.83017 0.26290 1 340 -5.94375 0.44645 1 341 -5.91706 0.40547 1 342 -5.86928 0.32700 1 343 -5.84853 0.29262 No gap Forces in eV/Ang: 0 O 0.00113 0.01364 -0.34443 1 O -0.00029 0.01764 0.49345 2 O -0.45812 -0.00625 -0.65603 3 O 0.45965 -0.00633 -0.65561 4 O -0.00549 -0.00098 0.01841 5 O -0.00186 -0.10960 0.33403 6 O -0.02952 0.00428 -0.03480 7 O 0.02878 0.00364 -0.03594 8 O -0.01848 -0.31776 0.21846 9 O -0.00066 -0.02341 0.12345 10 O -0.03505 0.00801 0.03669 11 O 0.03431 0.01098 0.02870 12 O 0.04799 -0.98564 0.14127 13 O 0.05946 0.12779 0.02630 14 O 0.00070 -0.00377 -0.33930 15 O 0.00045 -0.00487 0.51296 16 O -0.45814 0.00551 -0.65876 17 O 0.45835 0.00537 -0.65840 18 O -0.00128 -0.00735 0.03054 19 O -0.00059 0.09018 0.30839 20 O -0.03146 0.00598 -0.04497 21 O 0.03156 0.00619 -0.04643 22 O -0.00790 0.23188 0.23789 23 O 0.00259 0.01787 0.07968 24 O 0.00827 0.00631 0.00941 25 O -0.00992 0.00432 0.01390 26 O 0.02374 0.87242 0.21046 27 O 0.32768 -0.02805 0.19225 28 O -0.34167 0.03721 0.25028 29 O -0.00061 -0.00725 -0.39615 30 O 0.00007 -0.00783 0.49186 31 O -0.45701 -0.00126 -0.66795 32 O 0.45747 -0.00126 -0.66783 33 O -0.00040 0.00866 -0.00510 34 O 0.01040 0.01741 0.54407 35 O 0.01250 -0.00082 -0.07582 36 O -0.01238 -0.00072 -0.07743 37 O -0.03597 0.06347 0.37270 38 O 0.00496 -0.01627 0.20164 39 O -0.02178 0.00649 0.01047 40 O 0.01602 0.01125 0.00808 41 O -15.98131 -0.36649 -18.67594 42 O 0.36452 -0.04465 0.15001 43 O -0.36244 -0.09758 0.20533 44 O -0.00038 -0.00974 1.43674 45 O -0.00004 0.00341 1.40369 46 O 0.00017 0.00373 1.42931 47 Ru 0.00008 -0.00567 1.63742 48 Ru -0.00151 0.04178 -2.38540 49 Ru 0.00126 -0.09621 0.26437 50 Ru 0.00136 0.05197 -0.37317 51 Ru -0.00028 -0.01557 -0.14546 52 Ru 0.00043 0.04074 -0.04185 53 Ru 0.00913 0.26715 -0.25831 54 Ru -0.02603 0.10649 -0.77966 55 Ru 0.00021 0.00252 1.63423 56 Ru -0.00069 -0.03580 -2.37450 57 Ru -0.00044 0.01916 0.27710 58 Ru -0.00222 0.01904 -0.26147 59 Ru -0.00576 0.01826 -0.14875 60 Ru 0.00320 -0.01887 -0.04701 61 Ti -0.00085 -0.16317 -0.07122 62 Ru 0.00038 0.00409 1.66781 63 Ru -0.00031 -0.00464 -2.40276 64 Ru -0.00136 0.06699 0.35169 65 Ru -0.00194 -0.08700 -0.31677 66 Ru -0.02980 -0.00157 -0.17451 67 Ru 0.00298 -0.00336 -0.04732 68 Ru 0.09318 0.16983 -0.76099 69 O 0.57420 0.01594 0.21832 70 O 0.02216 0.01375 0.08841 71 O 0.00718 -0.10480 0.14941 72 O -0.07009 0.12729 0.02823 73 Ti -0.12650 3.74429 -2.70876 74 Ti -0.15513 -3.85748 -2.65727 75 O 14.08140 0.14422 19.47287 76 H 1.58147 -0.00167 4.25694 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O O O Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197551 -0.007445 20.158176 ( 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 -0.002315 0.116228 23.309608 ( 0.0000, 0.0000, 0.0000) 9 O 3.195320 0.025400 22.728000 ( 0.0000, 0.0000, 0.0000) 10 O 1.247251 1.552344 21.365378 ( 0.0000, 0.0000, 0.0000) 11 O 5.146612 1.552375 21.365063 ( 0.0000, 0.0000, 0.0000) 12 O -0.004738 -0.003076 25.833250 ( 0.0000, 0.0000, 0.0000) 13 O 4.418062 1.527189 24.763693 ( 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 3.197188 3.119884 20.170853 ( 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 -0.002007 3.015426 23.343565 ( 0.0000, 0.0000, 0.0000) 23 O 3.196983 3.097950 22.548737 ( 0.0000, 0.0000, 0.0000) 24 O 1.227087 4.669525 21.437016 ( 0.0000, 0.0000, 0.0000) 25 O 5.166893 4.669723 21.436357 ( 0.0000, 0.0000, 0.0000) 26 O -0.004876 3.060452 25.794059 ( 0.0000, 0.0000, 0.0000) 27 O 4.447331 4.701781 24.720545 ( 0.0000, 0.0000, 0.0000) 28 O 1.945749 4.701405 24.717623 ( 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 3.197134 6.220466 20.169897 ( 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 -0.001985 6.212865 23.428130 ( 0.0000, 0.0000, 0.0000) 38 O 3.197131 6.215551 22.744141 ( 0.0000, 0.0000, 0.0000) 39 O 1.244120 7.759844 21.430928 ( 0.0000, 0.0000, 0.0000) 40 O 5.149810 7.759772 21.430585 ( 0.0000, 0.0000, 0.0000) 41 O -0.049600 6.225933 25.901202 ( 0.0000, 0.0000, 0.0000) 42 O 4.441284 7.793885 24.583197 ( 0.0000, 0.0000, 0.0000) 43 O 1.950756 7.794510 24.583086 ( 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 -0.000767 0.004507 21.417165 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196872 1.541462 21.440013 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195075 0.029622 24.917881 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003466 1.507582 24.687408 ( 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 -0.000911 3.094803 21.436916 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196877 4.675350 21.456625 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196038 3.155532 25.187490 ( 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 -0.001160 6.220024 21.442367 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197019 7.781280 21.473006 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197430 6.224678 24.847644 ( 0.0000, 0.0000, 0.0000) 69 O 3.201178 6.357963 26.535725 ( 0.0000, 0.0000, 0.0000) 70 O 3.186369 3.178348 26.829712 ( 0.0000, 0.0000, 0.0000) 71 O 3.196189 -0.163617 26.592675 ( 0.0000, 0.0000, 0.0000) 72 O 1.970620 1.527288 24.763788 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001394 7.745775 24.817831 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001640 4.666747 24.820219 ( 0.0000, 0.0000, 0.0000) 75 O 0.719858 6.234953 26.768373 ( 0.0000, 0.0000, 0.0000) 76 H 0.026616 6.233812 27.426557 ( 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 05:17:15 -1.66 +inf -548.076626 4 1 iter: 2 05:18:11 -2.04 -2.47 -561.935779 4 1 iter: 3 05:19:07 -2.36 -1.56 -548.091526 4 1 iter: 4 05:20:04 -2.91 -2.37 -547.923569 3 1 iter: 5 05:21:00 -3.47 -2.69 -547.880630 3 1 iter: 6 05:21:56 -3.41 -2.70 -547.802032 3 1 iter: 7 05:22:52 -3.58 -2.76 -547.774569 2 1 iter: 8 05:23:48 -3.68 -3.13 -547.791883 3 1 iter: 9 05:24:44 -3.59 -3.12 -547.784662 3 1 iter: 10 05:25:40 -3.88 -3.08 -547.771404 3 1 iter: 11 05:26:36 -4.11 -3.16 -547.770173 3 1 iter: 12 05:27:32 -4.49 -3.45 -547.787302 3 1 iter: 13 05:28:28 -4.46 -3.16 -547.764270 3 1 iter: 14 05:29:24 -4.45 -3.35 -547.766739 2 1 iter: 15 05:30:20 -4.67 -3.48 -547.768618 2 1 iter: 16 05:31:17 -5.18 -3.86 -547.768040 2 1 iter: 17 05:32:13 -5.59 -3.71 -547.769055 2 1 iter: 18 05:33:09 -5.48 -3.86 -547.773619 3 1 iter: 19 05:34:05 -5.86 -3.67 -547.767796 2 1 iter: 20 05:35:01 -5.77 -3.97 -547.769846 2 1 iter: 21 05:35:57 -5.90 -4.15 -547.770376 2 1 iter: 22 05:36:54 -5.85 -4.01 -547.768788 2 1 iter: 23 05:37:50 -6.15 -4.01 -547.769594 2 1 iter: 24 05:38:46 -6.42 -4.25 -547.769596 2 1 iter: 25 05:39:42 -6.35 -4.43 -547.767384 2 1 iter: 26 05:40:39 -6.75 -4.00 -547.768781 2 1 iter: 27 05:41:35 -6.91 -4.46 -547.768904 2 1 iter: 28 05:42:31 -7.13 -4.61 -547.768508 2 1 iter: 29 05:43:27 -7.35 -4.31 -547.768920 2 1 iter: 30 05:44:23 -7.39 -4.60 -547.768880 2 1 iter: 31 05:45:20 -7.38 -4.69 -547.768698 2 1 iter: 32 05:46:16 -7.22 -4.63 -547.769567 2 1 iter: 33 05:47:12 -7.32 -4.63 -547.769118 2 1 iter: 34 05:48:08 -7.60 -5.24 -547.769100 2 1 Converged after 34 iterations. Dipole moment: (-57.628782, -45.000159, -0.150219) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +482.860317 Potential: -638.168435 External: +0.000000 XC: -417.690414 Entropy (-ST): -1.743490 Local: +26.101177 -------------------------- Free energy: -548.640845 Extrapolated: -547.769100 Dipole-layer corrected work functions: 5.686511, 6.142263 eV Fermi level: -5.91439 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.02024 0.49494 0 341 -5.95792 0.40476 0 342 -5.95142 0.39436 0 343 -5.86754 0.25666 1 340 -5.98055 0.43976 1 341 -5.95853 0.40573 1 342 -5.91034 0.32659 1 343 -5.89297 0.29777 No gap Forces in eV/Ang: 0 O 0.00133 0.01977 -0.34573 1 O -0.00022 0.01728 0.49175 2 O -0.45852 -0.00637 -0.65603 3 O 0.45979 -0.00643 -0.65559 4 O -0.00469 -0.00206 0.01610 5 O -0.00194 -0.10487 0.32396 6 O -0.03169 0.00389 -0.03385 7 O 0.03130 0.00335 -0.03515 8 O -0.02040 -0.37587 0.19932 9 O -0.00043 -0.01555 0.10957 10 O -0.04272 0.00531 0.05324 11 O 0.04222 0.00746 0.04598 12 O 0.04135 -0.70209 0.15428 13 O 0.09510 0.10676 0.01559 14 O 0.00086 -0.00867 -0.34186 15 O 0.00054 -0.00443 0.51215 16 O -0.45790 0.00584 -0.65869 17 O 0.45808 0.00558 -0.65830 18 O -0.00133 -0.00435 0.02829 19 O -0.00099 0.08930 0.30804 20 O -0.03180 0.00566 -0.04490 21 O 0.03186 0.00614 -0.04622 22 O -0.00472 0.24351 0.22128 23 O 0.00231 0.01657 0.06572 24 O 0.01186 0.00243 0.00087 25 O -0.01524 0.00054 0.00378 26 O 0.01582 0.64819 0.26091 27 O 0.18795 -0.02305 0.14049 28 O -0.22108 0.05812 0.22700 29 O -0.00041 -0.00782 -0.39390 30 O 0.00001 -0.00790 0.49044 31 O -0.45689 -0.00147 -0.66779 32 O 0.45725 -0.00143 -0.66769 33 O -0.00038 0.00945 -0.00557 34 O 0.00941 0.01720 0.53515 35 O 0.01223 -0.00029 -0.07571 36 O -0.01219 -0.00044 -0.07722 37 O -0.04255 0.05985 -0.02200 38 O 0.00539 -0.01322 0.18140 39 O -0.01543 0.01312 0.00115 40 O 0.00880 0.01789 -0.00183 41 O -11.53929 -0.27500 -14.13087 42 O 0.18953 -0.01727 0.09872 43 O -0.20908 -0.08514 0.17051 44 O -0.00039 -0.00936 1.43654 45 O -0.00009 0.00317 1.40370 46 O 0.00010 0.00354 1.42955 47 Ru 0.00013 -0.00499 1.63811 48 Ru -0.00123 0.04181 -2.38603 49 Ru 0.00100 -0.09761 0.26389 50 Ru 0.00085 0.04991 -0.37450 51 Ru 0.00014 -0.02810 -0.19627 52 Ru -0.00048 0.02776 -0.02071 53 Ru 0.01256 0.19594 -0.21706 54 Ru -0.02143 0.09418 -0.59913 55 Ru 0.00021 0.00200 1.63556 56 Ru -0.00063 -0.03674 -2.37486 57 Ru -0.00085 0.02077 0.27516 58 Ru -0.00274 0.02585 -0.26828 59 Ru -0.00280 0.02548 -0.21646 60 Ru 0.00321 -0.00202 -0.02286 61 Ti -0.00400 -0.08161 -0.05553 62 Ru 0.00049 0.00388 1.66507 63 Ru -0.00023 -0.00369 -2.40292 64 Ru -0.00110 0.06705 0.34940 65 Ru -0.00266 -0.09288 -0.32286 66 Ru -0.02246 -0.00173 0.02196 67 Ru 0.00232 -0.01200 -0.02413 68 Ru 0.07068 0.08594 -0.59954 69 O 0.54417 0.00884 0.12167 70 O 0.02317 0.00097 0.08113 71 O 0.00655 -0.08491 0.11035 72 O -0.10382 0.10602 0.01474 73 Ti -0.05983 2.88505 -2.17155 74 Ti -0.09072 -3.01802 -2.14966 75 O 10.23781 0.16964 14.69776 76 H 0.95325 0.01133 3.66454 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O O Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197501 -0.007484 20.158382 ( 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 -0.002597 0.110403 23.312304 ( 0.0000, 0.0000, 0.0000) 9 O 3.195316 0.025255 22.729311 ( 0.0000, 0.0000, 0.0000) 10 O 1.246604 1.552396 21.366248 ( 0.0000, 0.0000, 0.0000) 11 O 5.147267 1.552442 21.365847 ( 0.0000, 0.0000, 0.0000) 12 O -0.004264 -0.009503 25.834949 ( 0.0000, 0.0000, 0.0000) 13 O 4.419856 1.528412 24.763720 ( 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 3.197173 3.119854 20.171210 ( 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 -0.002049 3.019010 23.346600 ( 0.0000, 0.0000, 0.0000) 23 O 3.197014 3.098151 22.549478 ( 0.0000, 0.0000, 0.0000) 24 O 1.227243 4.669527 21.436954 ( 0.0000, 0.0000, 0.0000) 25 O 5.166678 4.669707 21.436324 ( 0.0000, 0.0000, 0.0000) 26 O -0.004845 3.066330 25.797483 ( 0.0000, 0.0000, 0.0000) 27 O 4.448232 4.701439 24.721632 ( 0.0000, 0.0000, 0.0000) 28 O 1.944211 4.702207 24.720102 ( 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 3.197128 6.220606 20.169843 ( 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 -0.002651 6.213605 23.423254 ( 0.0000, 0.0000, 0.0000) 38 O 3.197219 6.215434 22.746374 ( 0.0000, 0.0000, 0.0000) 39 O 1.243942 7.760065 21.430872 ( 0.0000, 0.0000, 0.0000) 40 O 5.149897 7.760049 21.430489 ( 0.0000, 0.0000, 0.0000) 41 O -0.050864 6.222883 25.877427 ( 0.0000, 0.0000, 0.0000) 42 O 4.441964 7.794145 24.583804 ( 0.0000, 0.0000, 0.0000) 43 O 1.949562 7.793803 24.584730 ( 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 -0.000759 0.003968 21.413726 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196839 1.541780 21.439853 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195259 0.031012 24.916980 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003659 1.509022 24.681631 ( 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 -0.000907 3.095234 21.433151 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196905 4.675346 21.456456 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195901 3.155603 25.187779 ( 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 -0.001358 6.220010 21.444830 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197027 7.781109 21.472795 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197977 6.225011 24.845050 ( 0.0000, 0.0000, 0.0000) 69 O 3.208398 6.357803 26.532829 ( 0.0000, 0.0000, 0.0000) 70 O 3.186719 3.178173 26.829963 ( 0.0000, 0.0000, 0.0000) 71 O 3.196271 -0.164394 26.592301 ( 0.0000, 0.0000, 0.0000) 72 O 1.968739 1.528477 24.763784 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000568 7.775811 24.796047 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001345 4.633830 24.797495 ( 0.0000, 0.0000, 0.0000) 75 O 0.711614 6.237446 26.800647 ( 0.0000, 0.0000, 0.0000) 76 H 0.029834 6.234175 27.465583 ( 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 05:50:16 -1.67 +inf -549.099516 4 1 iter: 2 05:51:12 -2.05 -2.48 -563.063641 3 1 iter: 3 05:52:09 -2.37 -1.56 -549.018696 4 1 iter: 4 05:53:05 -2.93 -2.50 -548.970896 3 1 iter: 5 05:54:01 -3.47 -2.68 -548.894037 3 1 iter: 6 05:54:57 -3.53 -2.84 -548.838801 3 1 iter: 7 05:55:53 -3.51 -3.16 -548.833119 2 1 iter: 8 05:56:50 -3.84 -2.89 -549.075615 3 1 iter: 9 05:57:46 -3.72 -2.45 -548.839004 3 1 iter: 10 05:58:42 -3.71 -3.13 -548.836527 3 1 iter: 11 05:59:38 -4.13 -3.27 -548.824309 3 1 iter: 12 06:00:35 -4.28 -3.35 -548.826498 3 1 iter: 13 06:01:31 -4.38 -3.47 -548.823260 3 1 iter: 14 06:02:27 -4.38 -3.24 -548.900940 3 1 iter: 15 06:03:23 -4.32 -2.74 -548.824269 3 1 iter: 16 06:04:19 -4.75 -3.60 -548.825637 2 1 iter: 17 06:05:16 -5.27 -3.69 -548.824685 2 1 iter: 18 06:06:12 -5.54 -3.88 -548.826478 2 1 iter: 19 06:07:08 -5.70 -3.98 -548.826384 2 1 iter: 20 06:08:04 -5.50 -4.09 -548.830121 2 1 iter: 21 06:09:00 -5.86 -3.65 -548.824153 2 1 iter: 22 06:09:57 -5.93 -3.75 -548.826992 2 1 iter: 23 06:10:53 -5.92 -4.17 -548.826397 2 1 iter: 24 06:11:49 -6.26 -4.14 -548.826585 2 1 iter: 25 06:12:45 -6.43 -4.41 -548.826300 2 1 iter: 26 06:13:41 -6.70 -4.60 -548.826434 2 1 iter: 27 06:14:37 -6.63 -4.47 -548.824239 2 1 iter: 28 06:15:34 -6.90 -3.89 -548.826098 2 1 iter: 29 06:16:30 -7.14 -4.68 -548.825844 2 1 iter: 30 06:17:26 -7.30 -4.69 -548.825794 2 1 iter: 31 06:18:22 -7.38 -4.52 -548.825855 2 1 iter: 32 06:19:18 -7.36 -4.71 -548.825908 2 1 iter: 33 06:20:14 -7.58 -4.83 -548.825856 2 1 Converged after 33 iterations. Dipole moment: (-57.608397, -44.224472, -0.176084) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +477.055337 Potential: -634.457661 External: +0.000000 XC: -416.678213 Entropy (-ST): -1.742265 Local: +26.125814 -------------------------- Free energy: -549.696989 Extrapolated: -548.825856 Dipole-layer corrected work functions: 5.686719, 6.220942 eV Fermi level: -5.95383 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.05965 0.49490 0 341 -6.00553 0.41762 0 342 -5.99077 0.39421 0 343 -5.90170 0.24837 1 340 -6.01491 0.43209 1 341 -5.99782 0.40550 1 342 -5.94989 0.32676 1 343 -5.93568 0.30317 No gap Forces in eV/Ang: 0 O 0.00150 0.02702 -0.34695 1 O -0.00014 0.01662 0.49084 2 O -0.45898 -0.00655 -0.65636 3 O 0.46000 -0.00659 -0.65588 4 O -0.00410 -0.00388 0.01688 5 O -0.00204 -0.09982 0.30631 6 O -0.03478 0.00354 -0.03222 7 O 0.03472 0.00311 -0.03374 8 O -0.01962 -0.43862 0.17763 9 O -0.00070 -0.00531 0.09074 10 O -0.04845 0.00155 0.06233 11 O 0.04788 0.00326 0.05629 12 O 0.02760 -0.46734 0.17723 13 O 0.11509 0.08572 0.00530 14 O 0.00106 -0.01440 -0.34453 15 O 0.00065 -0.00383 0.51236 16 O -0.45769 0.00617 -0.65883 17 O 0.45782 0.00576 -0.65842 18 O -0.00159 -0.00087 0.02753 19 O -0.00136 0.08684 0.30130 20 O -0.03230 0.00530 -0.04478 21 O 0.03230 0.00608 -0.04593 22 O 0.00018 0.23423 0.15987 23 O 0.00157 0.01538 0.05030 24 O 0.01596 -0.00262 -0.00753 25 O -0.02002 -0.00519 -0.00699 26 O 0.01551 0.45722 0.31888 27 O 0.10442 -0.02787 0.08793 28 O -0.13447 0.05474 0.18694 29 O -0.00027 -0.00896 -0.38999 30 O -0.00005 -0.00780 0.49003 31 O -0.45682 -0.00161 -0.66780 32 O 0.45710 -0.00148 -0.66773 33 O -0.00046 0.00999 -0.00630 34 O 0.00880 0.01738 0.53546 35 O 0.01191 0.00023 -0.07553 36 O -0.01197 -0.00027 -0.07691 37 O -0.04788 0.05727 -0.29934 38 O 0.00437 -0.00712 0.15457 39 O -0.00787 0.02111 -0.00782 40 O 0.00116 0.02606 -0.01224 41 O -8.29087 -0.25095 -10.59151 42 O 0.06975 -0.00372 0.05223 43 O -0.09100 -0.07632 0.13167 44 O -0.00040 -0.00896 1.43492 45 O -0.00014 0.00277 1.40240 46 O 0.00001 0.00351 1.42897 47 Ru 0.00016 -0.00399 1.63904 48 Ru -0.00099 0.04191 -2.38778 49 Ru 0.00069 -0.09904 0.26423 50 Ru 0.00032 0.04716 -0.37860 51 Ru 0.00027 -0.04064 -0.22850 52 Ru -0.00072 0.01708 -0.00069 53 Ru 0.01474 0.13477 -0.16530 54 Ru -0.01784 0.08117 -0.42051 55 Ru 0.00021 0.00113 1.63736 56 Ru -0.00053 -0.03841 -2.37615 57 Ru -0.00130 0.02255 0.27491 58 Ru -0.00337 0.04128 -0.27415 59 Ru -0.00062 0.03605 -0.26242 60 Ru 0.00364 0.00813 -0.00802 61 Ti -0.00638 -0.02552 -0.02549 62 Ru 0.00063 0.00368 1.66205 63 Ru -0.00013 -0.00212 -2.40410 64 Ru -0.00085 0.06718 0.34810 65 Ru -0.00328 -0.10613 -0.32715 66 Ru -0.01721 -0.00139 0.14326 67 Ru 0.00236 -0.01893 -0.00994 68 Ru 0.06519 0.03632 -0.43627 69 O 0.49913 0.00929 0.04222 70 O 0.02484 -0.00719 0.06155 71 O 0.00574 -0.06176 0.06193 72 O -0.11920 0.08598 0.00056 73 Ti -0.03450 2.18018 -1.67194 74 Ti -0.05264 -2.34585 -1.76156 75 O 7.54105 0.22204 11.04058 76 H 0.38853 -0.00202 3.01156 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru OTi O Ti O O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197445 -0.007559 20.158650 ( 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 -0.002925 0.102500 23.315225 ( 0.0000, 0.0000, 0.0000) 9 O 3.195306 0.025229 22.730648 ( 0.0000, 0.0000, 0.0000) 10 O 1.245743 1.552402 21.367409 ( 0.0000, 0.0000, 0.0000) 11 O 5.148132 1.552464 21.366918 ( 0.0000, 0.0000, 0.0000) 12 O -0.003892 -0.014438 25.837535 ( 0.0000, 0.0000, 0.0000) 13 O 4.422202 1.529624 24.763643 ( 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 3.197149 3.119867 20.171640 ( 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 -0.002026 3.023125 23.349249 ( 0.0000, 0.0000, 0.0000) 23 O 3.197039 3.098384 22.550171 ( 0.0000, 0.0000, 0.0000) 24 O 1.227503 4.669454 21.436763 ( 0.0000, 0.0000, 0.0000) 25 O 5.166338 4.669599 21.436131 ( 0.0000, 0.0000, 0.0000) 26 O -0.004751 3.071271 25.802665 ( 0.0000, 0.0000, 0.0000) 27 O 4.448492 4.700949 24.722346 ( 0.0000, 0.0000, 0.0000) 28 O 1.943294 4.703115 24.722642 ( 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 3.197120 6.220781 20.169758 ( 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 -0.003521 6.214488 23.414226 ( 0.0000, 0.0000, 0.0000) 38 O 3.197304 6.215374 22.748716 ( 0.0000, 0.0000, 0.0000) 39 O 1.243841 7.760455 21.430677 ( 0.0000, 0.0000, 0.0000) 40 O 5.149887 7.760513 21.430221 ( 0.0000, 0.0000, 0.0000) 41 O -0.047897 6.219310 25.854009 ( 0.0000, 0.0000, 0.0000) 42 O 4.441430 7.794520 24.584010 ( 0.0000, 0.0000, 0.0000) 43 O 1.949531 7.792940 24.586302 ( 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 -0.000749 0.003155 21.409264 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196803 1.542007 21.439953 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195515 0.032111 24.916057 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003866 1.510497 24.676806 ( 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 -0.000880 3.095908 21.428078 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196951 4.675503 21.456450 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195721 3.156229 25.188283 ( 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 -0.001547 6.219995 21.449117 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197045 7.780789 21.472735 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198687 6.224866 24.842760 ( 0.0000, 0.0000, 0.0000) 69 O 3.216494 6.357712 26.529510 ( 0.0000, 0.0000, 0.0000) 70 O 3.187161 3.177887 26.830229 ( 0.0000, 0.0000, 0.0000) 71 O 3.196359 -0.165077 26.591670 ( 0.0000, 0.0000, 0.0000) 72 O 1.966354 1.529671 24.763610 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000323 7.803710 24.775291 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000850 4.602266 24.774144 ( 0.0000, 0.0000, 0.0000) 75 O 0.703532 6.241279 26.832434 ( 0.0000, 0.0000, 0.0000) 76 H 0.027566 6.234320 27.505518 ( 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 06:22:22 -1.71 +inf -550.061776 4 1 iter: 2 06:23:18 -1.83 -2.32 -579.408512 37 1 iter: 3 06:24:14 -2.15 -1.44 -549.762060 4 1 iter: 4 06:25:10 -2.69 -2.57 -549.739878 3 1 iter: 5 06:26:06 -3.35 -2.63 -549.654842 3 1 iter: 6 06:27:02 -3.58 -2.81 -549.610348 3 1 iter: 7 06:27:58 -3.63 -2.96 -549.593648 3 1 iter: 8 06:28:55 -3.74 -3.09 -549.660855 3 1 iter: 9 06:29:51 -3.66 -2.75 -549.589805 3 1 iter: 10 06:30:47 -3.80 -3.19 -549.593421 3 1 iter: 11 06:31:43 -4.16 -3.45 -549.593313 3 1 iter: 12 06:32:39 -4.40 -3.36 -549.590633 2 1 iter: 13 06:33:35 -4.48 -3.11 -549.589063 3 1 iter: 14 06:34:31 -4.53 -3.26 -549.594707 3 1 iter: 15 06:35:27 -4.94 -3.55 -549.589289 2 1 iter: 16 06:36:24 -5.37 -3.71 -549.592339 2 1 iter: 17 06:37:20 -5.88 -3.89 -549.591249 2 1 iter: 18 06:38:17 -6.08 -4.02 -549.592645 2 1 iter: 19 06:39:13 -5.97 -3.91 -549.592394 2 1 iter: 20 06:40:09 -5.92 -4.01 -549.592343 2 1 iter: 21 06:41:05 -5.75 -4.00 -549.588467 2 1 iter: 22 06:42:01 -6.09 -3.60 -549.591502 2 1 iter: 23 06:42:57 -6.67 -4.49 -549.590609 2 1 iter: 24 06:43:54 -6.96 -4.41 -549.591454 2 1 iter: 25 06:44:50 -7.07 -4.57 -549.590650 2 1 iter: 26 06:45:46 -7.26 -4.41 -549.591034 2 1 iter: 27 06:46:43 -7.53 -4.86 -549.590967 2 1 Converged after 27 iterations. Dipole moment: (-57.776143, -43.457268, -0.199901) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +472.411322 Potential: -631.492882 External: +0.000000 XC: -415.774801 Entropy (-ST): -1.740769 Local: +26.135778 -------------------------- Free energy: -550.461352 Extrapolated: -549.590967 Dipole-layer corrected work functions: 5.686669, 6.293150 eV Fermi level: -5.98991 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.09585 0.49506 0 341 -6.04972 0.43015 0 342 -6.02671 0.39399 0 343 -5.93152 0.23869 1 340 -6.04582 0.42416 1 341 -6.03348 0.40483 1 342 -5.98661 0.32783 1 343 -5.97382 0.30657 No gap Forces in eV/Ang: 0 O 0.00165 0.03482 -0.34793 1 O -0.00004 0.01564 0.49014 2 O -0.45884 -0.00673 -0.65685 3 O 0.45964 -0.00676 -0.65633 4 O -0.00358 -0.00566 0.01807 5 O -0.00210 -0.09450 0.28131 6 O -0.03820 0.00315 -0.03024 7 O 0.03844 0.00282 -0.03201 8 O -0.00580 -0.45625 0.15206 9 O -0.00075 0.00480 0.06770 10 O -0.05239 -0.00321 0.06424 11 O 0.05129 -0.00192 0.05943 12 O 0.02275 -0.27728 0.18982 13 O 0.12104 0.06454 -0.00353 14 O 0.00127 -0.02054 -0.34731 15 O 0.00076 -0.00301 0.51290 16 O -0.45689 0.00651 -0.65905 17 O 0.45697 0.00594 -0.65861 18 O -0.00191 0.00236 0.02686 19 O -0.00172 0.08312 0.28743 20 O -0.03261 0.00494 -0.04478 21 O 0.03255 0.00605 -0.04575 22 O 0.00056 0.20390 0.06021 23 O 0.00083 0.01449 0.03462 24 O 0.01955 -0.00727 -0.01528 25 O -0.02359 -0.01081 -0.01719 26 O 0.01401 0.28617 0.36221 27 O 0.06236 -0.03738 0.03631 28 O -0.07478 0.03832 0.13514 29 O -0.00014 -0.01036 -0.38458 30 O -0.00011 -0.00766 0.48999 31 O -0.45625 -0.00172 -0.66787 32 O 0.45646 -0.00150 -0.66782 33 O -0.00047 0.00939 -0.00859 34 O 0.00834 0.01796 0.54203 35 O 0.01180 0.00075 -0.07542 36 O -0.01194 -0.00016 -0.07667 37 O -0.05298 0.04467 -0.44808 38 O 0.00278 -0.00134 0.11602 39 O -0.00023 0.02901 -0.01637 40 O -0.00598 0.03401 -0.02241 41 O -5.91440 -0.15278 -7.68253 42 O -0.00154 -0.00166 0.01279 43 O -0.00283 -0.07249 0.09284 44 O -0.00040 -0.00876 1.43337 45 O -0.00018 0.00256 1.40119 46 O -0.00007 0.00349 1.42859 47 Ru 0.00019 -0.00295 1.63895 48 Ru -0.00079 0.04202 -2.38741 49 Ru 0.00036 -0.10038 0.26575 50 Ru -0.00018 0.04399 -0.38511 51 Ru 0.00031 -0.05022 -0.23650 52 Ru -0.00063 0.00833 0.01913 53 Ru 0.01319 0.09021 -0.12595 54 Ru -0.01349 0.06386 -0.24232 55 Ru 0.00021 0.00033 1.63824 56 Ru -0.00043 -0.04031 -2.37602 57 Ru -0.00176 0.02455 0.27634 58 Ru -0.00399 0.06323 -0.27944 59 Ru 0.00111 0.04458 -0.29234 60 Ru 0.00407 0.01493 0.00386 61 Ti -0.00843 0.00824 -0.00697 62 Ru 0.00076 0.00339 1.65748 63 Ru -0.00004 -0.00039 -2.40365 64 Ru -0.00065 0.06751 0.34739 65 Ru -0.00385 -0.12493 -0.33009 66 Ru -0.01255 -0.00039 0.19387 67 Ru 0.00246 -0.02425 0.00095 68 Ru 0.05767 0.00446 -0.30192 69 O 0.42424 0.02070 0.01193 70 O 0.02637 -0.01182 0.05195 71 O 0.00532 -0.03902 0.02804 72 O -0.11673 0.06486 -0.01146 73 Ti -0.01746 1.67591 -1.29952 74 Ti -0.02708 -1.70945 -1.33974 75 O 5.49488 0.20914 8.29645 76 H 0.04006 0.00205 2.31554 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru OTi O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197381 -0.007680 20.159004 ( 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 -0.003077 0.092698 23.318361 ( 0.0000, 0.0000, 0.0000) 9 O 3.195292 0.025357 22.731927 ( 0.0000, 0.0000, 0.0000) 10 O 1.244636 1.552331 21.368824 ( 0.0000, 0.0000, 0.0000) 11 O 5.149230 1.552410 21.368244 ( 0.0000, 0.0000, 0.0000) 12 O -0.003495 -0.017983 25.841025 ( 0.0000, 0.0000, 0.0000) 13 O 4.425047 1.530798 24.763443 ( 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 3.197114 3.119932 20.172164 ( 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 -0.001997 3.027560 23.350724 ( 0.0000, 0.0000, 0.0000) 23 O 3.197058 3.098661 22.550785 ( 0.0000, 0.0000, 0.0000) 24 O 1.227886 4.669291 21.436412 ( 0.0000, 0.0000, 0.0000) 25 O 5.165862 4.669374 21.435737 ( 0.0000, 0.0000, 0.0000) 26 O -0.004613 3.075098 25.809806 ( 0.0000, 0.0000, 0.0000) 27 O 4.448522 4.700186 24.722528 ( 0.0000, 0.0000, 0.0000) 28 O 1.942825 4.703931 24.724999 ( 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 3.197110 6.220983 20.169608 ( 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 -0.004655 6.215364 23.401784 ( 0.0000, 0.0000, 0.0000) 38 O 3.197376 6.215385 22.750968 ( 0.0000, 0.0000, 0.0000) 39 O 1.243844 7.761060 21.430307 ( 0.0000, 0.0000, 0.0000) 40 O 5.149757 7.761211 21.429732 ( 0.0000, 0.0000, 0.0000) 41 O -0.042694 6.216492 25.833084 ( 0.0000, 0.0000, 0.0000) 42 O 4.440039 7.794883 24.583762 ( 0.0000, 0.0000, 0.0000) 43 O 1.950598 7.791832 24.587721 ( 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 -0.000738 0.002031 21.403860 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196768 1.542149 21.440392 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195797 0.033013 24.915083 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004068 1.511959 24.673404 ( 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 -0.000828 3.096861 21.421552 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197020 4.675807 21.456613 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195485 3.157273 25.188953 ( 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 -0.001725 6.219993 21.454671 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197075 7.780305 21.472820 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199534 6.224355 24.840864 ( 0.0000, 0.0000, 0.0000) 69 O 3.225144 6.357877 26.526101 ( 0.0000, 0.0000, 0.0000) 70 O 3.187721 3.177505 26.830610 ( 0.0000, 0.0000, 0.0000) 71 O 3.196462 -0.165613 26.590790 ( 0.0000, 0.0000, 0.0000) 72 O 1.963602 1.530831 24.763240 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001288 7.831555 24.754314 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000191 4.572586 24.751225 ( 0.0000, 0.0000, 0.0000) 75 O 0.695640 6.245680 26.866472 ( 0.0000, 0.0000, 0.0000) 76 H 0.021274 6.234520 27.545020 ( 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 06:48:51 -1.71 +inf -550.367023 3 1 iter: 2 06:49:47 -2.11 -2.50 -562.741655 3 1 iter: 3 06:50:43 -2.42 -1.57 -550.258715 4 1 iter: 4 06:51:39 -3.00 -2.71 -550.293463 3 1 iter: 5 06:52:35 -3.49 -2.60 -550.188743 3 1 iter: 6 06:53:31 -3.54 -2.94 -550.157236 2 1 iter: 7 06:54:27 -3.59 -2.99 -550.146182 3 1 iter: 8 06:55:23 -3.93 -3.13 -550.158450 3 1 iter: 9 06:56:20 -3.99 -3.11 -550.148592 3 1 iter: 10 06:57:16 -4.13 -3.26 -550.149041 3 1 iter: 11 06:58:12 -4.21 -2.94 -550.154290 2 1 iter: 12 06:59:08 -4.55 -3.25 -550.143873 3 1 iter: 13 07:00:04 -4.66 -3.44 -550.146642 3 1 iter: 14 07:01:00 -4.61 -3.47 -550.146651 3 1 iter: 15 07:01:56 -4.82 -3.36 -550.143649 3 1 iter: 16 07:02:53 -5.11 -3.76 -550.143608 2 1 iter: 17 07:03:49 -5.38 -3.80 -550.149763 2 1 iter: 18 07:04:45 -5.67 -3.55 -550.143557 2 1 iter: 19 07:05:41 -5.75 -3.84 -550.146270 2 1 iter: 20 07:06:37 -5.70 -3.86 -550.144803 2 1 iter: 21 07:07:34 -5.96 -3.97 -550.144894 2 1 iter: 22 07:08:30 -6.07 -4.12 -550.145949 2 1 iter: 23 07:09:26 -5.99 -4.07 -550.145275 2 1 iter: 24 07:10:22 -5.96 -4.30 -550.143759 2 1 iter: 25 07:11:18 -6.13 -4.11 -550.145696 2 1 iter: 26 07:12:14 -6.59 -4.19 -550.144884 2 1 iter: 27 07:13:10 -6.96 -4.65 -550.144931 2 1 iter: 28 07:14:06 -7.41 -4.63 -550.145172 2 1 Converged after 28 iterations. Dipole moment: (-58.037299, -42.677630, -0.223303) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +468.473469 Potential: -628.938013 External: +0.000000 XC: -414.947859 Entropy (-ST): -1.738361 Local: +26.136412 -------------------------- Free energy: -551.014353 Extrapolated: -550.145172 Dipole-layer corrected work functions: 5.685747, 6.363229 eV Fermi level: -6.02449 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.13093 0.49569 0 341 -6.09204 0.44182 0 342 -6.06126 0.39394 0 343 -5.96532 0.23750 1 340 -6.07614 0.41756 1 341 -6.06684 0.40289 1 342 -6.02226 0.32962 1 343 -6.00875 0.30715 No gap Forces in eV/Ang: 0 O 0.00177 0.04218 -0.34858 1 O 0.00007 0.01408 0.48839 2 O -0.45882 -0.00685 -0.65707 3 O 0.45942 -0.00687 -0.65649 4 O -0.00304 -0.00540 0.02148 5 O -0.00225 -0.09004 0.24749 6 O -0.04191 0.00283 -0.02753 7 O 0.04241 0.00262 -0.02962 8 O 0.00095 -0.39823 0.10315 9 O -0.00080 0.01417 0.04252 10 O -0.05597 -0.00903 0.06314 11 O 0.05470 -0.00864 0.05991 12 O 0.01567 -0.11008 0.20075 13 O 0.11185 0.04166 -0.01201 14 O 0.00145 -0.02650 -0.34991 15 O 0.00088 -0.00165 0.51256 16 O -0.45618 0.00696 -0.65887 17 O 0.45620 0.00626 -0.65839 18 O -0.00218 0.00468 0.02683 19 O -0.00203 0.07903 0.26229 20 O -0.03272 0.00455 -0.04453 21 O 0.03260 0.00597 -0.04531 22 O 0.00024 0.16569 -0.04063 23 O 0.00012 0.01353 0.02311 24 O 0.02226 -0.00940 -0.02406 25 O -0.02563 -0.01406 -0.02861 26 O 0.00913 0.12606 0.35299 27 O 0.04676 -0.04887 -0.01473 28 O -0.03624 0.01776 0.07746 29 O -0.00002 -0.01166 -0.37903 30 O -0.00016 -0.00757 0.48900 31 O -0.45583 -0.00197 -0.66756 32 O 0.45598 -0.00168 -0.66752 33 O -0.00038 0.00609 -0.00860 34 O 0.00786 0.01883 0.55386 35 O 0.01188 0.00122 -0.07530 36 O -0.01208 -0.00014 -0.07644 37 O -0.05121 0.02925 -0.48630 38 O 0.00021 0.00216 0.07044 39 O 0.00653 0.03517 -0.02539 40 O -0.01150 0.04039 -0.03296 41 O -4.07780 -0.05002 -5.42809 42 O -0.03682 -0.00693 -0.02254 43 O 0.05821 -0.07490 0.05455 44 O -0.00039 -0.00893 1.43722 45 O -0.00021 0.00279 1.40521 46 O -0.00016 0.00340 1.43366 47 Ru 0.00023 -0.00210 1.63884 48 Ru -0.00062 0.04210 -2.38322 49 Ru 0.00004 -0.10147 0.26993 50 Ru -0.00064 0.04009 -0.39460 51 Ru 0.00068 -0.05049 -0.22218 52 Ru -0.00042 0.00042 0.04058 53 Ru 0.01139 0.05906 -0.09700 54 Ru -0.00778 0.05825 -0.07581 55 Ru 0.00021 -0.00015 1.63903 56 Ru -0.00032 -0.04206 -2.37274 57 Ru -0.00220 0.02702 0.28139 58 Ru -0.00460 0.08939 -0.28570 59 Ru 0.00200 0.04662 -0.29893 60 Ru 0.00431 0.02112 0.01519 61 Ti -0.00925 0.02275 0.00247 62 Ru 0.00088 0.00302 1.65272 63 Ru 0.00005 0.00121 -2.39982 64 Ru -0.00045 0.06767 0.34781 65 Ru -0.00436 -0.14635 -0.33248 66 Ru -0.00777 -0.00153 0.17572 67 Ru 0.00247 -0.02846 0.00981 68 Ru 0.04359 -0.01440 -0.18469 69 O 0.35104 0.02729 -0.00206 70 O 0.02782 -0.01497 0.04425 71 O 0.00526 -0.01563 0.00429 72 O -0.09560 0.04162 -0.02071 73 Ti -0.00722 1.11603 -0.86733 74 Ti -0.00559 -1.21014 -0.84538 75 O 3.95513 0.21769 6.02322 76 H -0.22934 -0.01915 1.71985 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru OTi O Ti O O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197313 -0.007817 20.159496 ( 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 -0.003129 0.082156 23.321224 ( 0.0000, 0.0000, 0.0000) 9 O 3.195274 0.025671 22.733033 ( 0.0000, 0.0000, 0.0000) 10 O 1.243254 1.552142 21.370471 ( 0.0000, 0.0000, 0.0000) 11 O 5.150596 1.552226 21.369809 ( 0.0000, 0.0000, 0.0000) 12 O -0.003128 -0.019829 25.845509 ( 0.0000, 0.0000, 0.0000) 13 O 4.428180 1.531832 24.763085 ( 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 3.197065 3.120046 20.172799 ( 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 -0.001975 3.032114 23.350598 ( 0.0000, 0.0000, 0.0000) 23 O 3.197066 3.098980 22.551342 ( 0.0000, 0.0000, 0.0000) 24 O 1.228398 4.669063 21.435843 ( 0.0000, 0.0000, 0.0000) 25 O 5.165253 4.669048 21.435070 ( 0.0000, 0.0000, 0.0000) 26 O -0.004497 3.077371 25.818248 ( 0.0000, 0.0000, 0.0000) 27 O 4.448646 4.699059 24.721977 ( 0.0000, 0.0000, 0.0000) 28 O 1.942647 4.704519 24.726884 ( 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 3.197100 6.221161 20.169421 ( 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 -0.005966 6.216144 23.387161 ( 0.0000, 0.0000, 0.0000) 38 O 3.197412 6.215451 22.752874 ( 0.0000, 0.0000, 0.0000) 39 O 1.243966 7.761893 21.429710 ( 0.0000, 0.0000, 0.0000) 40 O 5.149505 7.762163 21.428964 ( 0.0000, 0.0000, 0.0000) 41 O -0.035714 6.214872 25.813913 ( 0.0000, 0.0000, 0.0000) 42 O 4.438143 7.795109 24.582970 ( 0.0000, 0.0000, 0.0000) 43 O 1.952646 7.790355 24.588860 ( 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 -0.000719 0.000710 21.397809 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196736 1.542186 21.441293 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196097 0.033803 24.913992 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004226 1.513572 24.671898 ( 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 -0.000758 3.098027 21.413770 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197110 4.676280 21.456987 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195205 3.158530 25.189702 ( 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 -0.001874 6.219967 21.460510 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197117 7.779647 21.473061 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200379 6.223578 24.839532 ( 0.0000, 0.0000, 0.0000) 69 O 3.234211 6.358266 26.522765 ( 0.0000, 0.0000, 0.0000) 70 O 3.188414 3.177030 26.831117 ( 0.0000, 0.0000, 0.0000) 71 O 3.196587 -0.165905 26.589709 ( 0.0000, 0.0000, 0.0000) 72 O 1.960798 1.531847 24.762669 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002279 7.856733 24.735381 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000665 4.544401 24.731439 ( 0.0000, 0.0000, 0.0000) 75 O 0.689064 6.251058 26.901121 ( 0.0000, 0.0000, 0.0000) 76 H 0.010905 6.234327 27.583652 ( 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 07:16:14 -1.73 +inf -551.176062 2 1 iter: 2 07:17:10 -1.58 -2.18 -603.371953 35 1 iter: 3 07:18:07 -2.12 -1.27 -557.680252 35 1 iter: 4 07:19:03 -2.12 -1.73 -550.797447 4 1 iter: 5 07:19:59 -2.79 -2.50 -550.651759 3 1 iter: 6 07:20:55 -3.26 -2.60 -550.588104 3 1 iter: 7 07:21:51 -3.42 -2.85 -550.543596 3 1 iter: 8 07:22:47 -3.84 -2.94 -550.611966 3 1 iter: 9 07:23:43 -3.39 -2.72 -550.526971 3 1 iter: 10 07:24:39 -3.60 -3.27 -550.524048 3 1 iter: 11 07:25:35 -4.02 -3.37 -550.522695 3 1 iter: 12 07:26:31 -4.07 -3.31 -550.528063 2 1 iter: 13 07:27:27 -4.35 -3.50 -550.524251 3 1 iter: 14 07:28:24 -4.62 -3.67 -550.523481 3 1 iter: 15 07:29:20 -4.83 -3.26 -550.525664 2 1 iter: 16 07:30:16 -5.44 -3.91 -550.524001 2 1 iter: 17 07:31:12 -5.71 -3.95 -550.524498 2 1 iter: 18 07:32:09 -5.83 -3.96 -550.526421 2 1 iter: 19 07:33:05 -5.56 -3.82 -550.523766 2 1 iter: 20 07:34:01 -6.18 -4.09 -550.525325 2 1 iter: 21 07:34:57 -6.12 -4.15 -550.525349 2 1 iter: 22 07:35:53 -6.27 -4.12 -550.525171 2 1 iter: 23 07:36:50 -6.31 -4.17 -550.524564 2 1 iter: 24 07:37:46 -6.44 -4.37 -550.525430 2 1 iter: 25 07:38:42 -6.59 -4.25 -550.524349 2 1 iter: 26 07:39:38 -6.95 -4.58 -550.525113 2 1 iter: 27 07:40:35 -7.06 -4.51 -550.524591 2 1 iter: 28 07:41:31 -6.94 -4.81 -550.525046 2 1 iter: 29 07:42:27 -7.17 -4.47 -550.524517 2 1 iter: 30 07:43:23 -7.39 -4.65 -550.524670 2 1 iter: 31 07:44:20 -7.50 -5.13 -550.524555 2 1 Converged after 31 iterations. Dipole moment: (-58.342913, -41.967318, -0.243089) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +465.243193 Potential: -626.821653 External: +0.000000 XC: -414.195753 Entropy (-ST): -1.737709 Local: +26.118513 -------------------------- Free energy: -551.393409 Extrapolated: -550.524555 Dipole-layer corrected work functions: 5.686133, 6.423644 eV Fermi level: -6.05489 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.16088 0.49512 0 341 -6.13039 0.45352 0 342 -6.09094 0.39277 0 343 -5.99633 0.23844 1 340 -6.10405 0.41366 1 341 -6.09477 0.39893 1 342 -6.05348 0.33098 1 343 -6.03924 0.30730 No gap Forces in eV/Ang: 0 O 0.00183 0.04907 -0.34870 1 O 0.00017 0.01269 0.48829 2 O -0.45993 -0.00696 -0.65728 3 O 0.46036 -0.00698 -0.65663 4 O -0.00276 -0.00627 0.02411 5 O -0.00243 -0.08766 0.20876 6 O -0.04617 0.00261 -0.02493 7 O 0.04686 0.00252 -0.02739 8 O -0.01547 -0.36737 0.06540 9 O -0.00111 0.02178 0.02197 10 O -0.05627 -0.01406 0.05813 11 O 0.05559 -0.01396 0.05676 12 O 0.01335 -0.00247 0.20871 13 O 0.08561 0.02612 -0.01940 14 O 0.00162 -0.03244 -0.35160 15 O 0.00099 -0.00070 0.51355 16 O -0.45647 0.00718 -0.65867 17 O 0.45645 0.00636 -0.65816 18 O -0.00262 0.00489 0.02600 19 O -0.00227 0.07537 0.22911 20 O -0.03278 0.00375 -0.04464 21 O 0.03261 0.00547 -0.04523 22 O 0.00062 0.13661 -0.11550 23 O -0.00064 0.01213 0.01221 24 O 0.02613 -0.00969 -0.03891 25 O -0.02843 -0.01558 -0.04617 26 O -0.00242 0.03771 0.36677 27 O 0.05279 -0.06389 -0.05208 28 O -0.01988 -0.00654 0.03231 29 O 0.00002 -0.01285 -0.37365 30 O -0.00019 -0.00728 0.48974 31 O -0.45644 -0.00199 -0.66716 32 O 0.45654 -0.00161 -0.66711 33 O -0.00027 0.00488 -0.00835 34 O 0.00742 0.01974 0.56371 35 O 0.01196 0.00197 -0.07575 36 O -0.01220 0.00016 -0.07679 37 O -0.02568 0.02700 -0.47944 38 O -0.00184 0.00357 0.02681 39 O 0.01322 0.03984 -0.03982 40 O -0.01633 0.04549 -0.04857 41 O -2.88254 0.03442 -3.56160 42 O -0.03553 -0.01278 -0.04450 43 O 0.08156 -0.08002 0.02942 44 O -0.00039 -0.00869 1.43487 45 O -0.00024 0.00238 1.40311 46 O -0.00025 0.00349 1.43288 47 Ru 0.00027 -0.00074 1.64108 48 Ru -0.00050 0.04247 -2.38610 49 Ru -0.00030 -0.10138 0.27299 50 Ru -0.00098 0.03541 -0.41057 51 Ru 0.00120 -0.03854 -0.18262 52 Ru -0.00014 -0.00061 0.05192 53 Ru 0.01121 0.03328 -0.09104 54 Ru -0.00171 0.02753 0.01682 55 Ru 0.00021 -0.00127 1.64188 56 Ru -0.00022 -0.04487 -2.37596 57 Ru -0.00262 0.02913 0.28538 58 Ru -0.00509 0.11650 -0.29621 59 Ru 0.00221 0.04389 -0.28151 60 Ru 0.00453 0.02144 0.01412 61 Ti -0.00741 0.02294 0.00747 62 Ru 0.00098 0.00281 1.65026 63 Ru 0.00014 0.00358 -2.40256 64 Ru -0.00029 0.06743 0.34600 65 Ru -0.00474 -0.16702 -0.33810 66 Ru -0.00360 -0.00429 0.09400 67 Ru 0.00258 -0.03213 0.00993 68 Ru 0.02576 -0.02288 -0.11815 69 O 0.32375 0.03538 0.00142 70 O 0.02923 -0.01741 0.03546 71 O 0.00562 0.00324 -0.00623 72 O -0.06874 0.02878 -0.02836 73 Ti 0.00215 0.73471 -0.54748 74 Ti 0.00935 -0.81848 -0.50849 75 O 2.75518 0.14557 4.29170 76 H -0.32154 -0.02762 1.13625 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O 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 3.197231 -0.008004 20.160172 ( 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 -0.003509 0.069806 23.323974 ( 0.0000, 0.0000, 0.0000) 9 O 3.195245 0.026220 22.733995 ( 0.0000, 0.0000, 0.0000) 10 O 1.241525 1.551799 21.372400 ( 0.0000, 0.0000, 0.0000) 11 O 5.152311 1.551885 21.371674 ( 0.0000, 0.0000, 0.0000) 12 O -0.002708 -0.020281 25.851370 ( 0.0000, 0.0000, 0.0000) 13 O 4.431465 1.532818 24.762510 ( 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 3.196995 3.120192 20.173581 ( 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 -0.001943 3.037108 23.348759 ( 0.0000, 0.0000, 0.0000) 23 O 3.197061 3.099355 22.551827 ( 0.0000, 0.0000, 0.0000) 24 O 1.229122 4.668773 21.434832 ( 0.0000, 0.0000, 0.0000) 25 O 5.164434 4.668607 21.433880 ( 0.0000, 0.0000, 0.0000) 26 O -0.004558 3.078721 25.829107 ( 0.0000, 0.0000, 0.0000) 27 O 4.449203 4.697334 24.720609 ( 0.0000, 0.0000, 0.0000) 28 O 1.942546 4.704731 24.728357 ( 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 3.197090 6.221352 20.169188 ( 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 -0.007075 6.217063 23.369786 ( 0.0000, 0.0000, 0.0000) 38 O 3.197408 6.215556 22.754348 ( 0.0000, 0.0000, 0.0000) 39 O 1.244260 7.763031 21.428672 ( 0.0000, 0.0000, 0.0000) 40 O 5.149090 7.763460 21.427685 ( 0.0000, 0.0000, 0.0000) 41 O -0.030177 6.214603 25.798451 ( 0.0000, 0.0000, 0.0000) 42 O 4.436089 7.795174 24.581617 ( 0.0000, 0.0000, 0.0000) 43 O 1.955473 7.788317 24.589844 ( 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 -0.000686 -0.000674 21.391201 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196707 1.542210 21.442660 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196463 0.034457 24.912416 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004312 1.514928 24.671708 ( 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 -0.000673 3.099418 21.404526 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197231 4.676884 21.457425 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194906 3.159913 25.190560 ( 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 -0.001989 6.219876 21.465747 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197176 7.778744 21.473358 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201136 6.222561 24.838358 ( 0.0000, 0.0000, 0.0000) 69 O 3.244907 6.358981 26.519495 ( 0.0000, 0.0000, 0.0000) 70 O 3.189305 3.176416 26.831720 ( 0.0000, 0.0000, 0.0000) 71 O 3.196751 -0.165923 26.588455 ( 0.0000, 0.0000, 0.0000) 72 O 1.957950 1.532869 24.761822 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003409 7.881359 24.717377 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001777 4.516390 24.713053 ( 0.0000, 0.0000, 0.0000) 75 O 0.682891 6.256306 26.938451 ( 0.0000, 0.0000, 0.0000) 76 H -0.002535 6.233850 27.621324 ( 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 07:46:28 -1.75 +inf -550.876202 3 1 iter: 2 07:47:24 -2.40 -2.73 -552.235643 3 1 iter: 3 07:48:20 -2.73 -2.09 -551.210163 3 1 iter: 4 07:49:17 -3.16 -2.25 -550.856168 3 1 iter: 5 07:50:13 -3.57 -2.76 -550.863280 3 1 iter: 6 07:51:09 -3.68 -2.74 -550.795654 3 1 iter: 7 07:52:05 -3.41 -3.11 -550.790056 3 1 iter: 8 07:53:01 -3.53 -3.00 -550.782206 3 1 iter: 9 07:53:57 -4.09 -3.28 -550.782922 2 1 iter: 10 07:54:53 -4.43 -3.17 -550.782562 3 1 iter: 11 07:55:50 -4.25 -3.37 -550.835102 3 1 iter: 12 07:56:46 -4.46 -2.85 -550.781478 3 1 iter: 13 07:57:42 -4.80 -3.31 -550.789710 3 1 iter: 14 07:58:39 -5.05 -3.36 -550.783851 3 1 iter: 15 07:59:35 -5.33 -3.74 -550.786632 2 1 iter: 16 08:00:31 -5.36 -3.63 -550.785001 2 1 iter: 17 08:01:27 -5.66 -3.90 -550.786403 2 1 iter: 18 08:02:23 -6.03 -3.78 -550.782722 2 1 iter: 19 08:03:20 -6.17 -3.93 -550.784396 2 1 iter: 20 08:04:16 -6.05 -3.95 -550.782861 2 1 iter: 21 08:05:12 -6.35 -3.84 -550.784504 2 1 iter: 22 08:06:09 -6.41 -4.16 -550.783122 2 1 iter: 23 08:07:05 -6.44 -4.14 -550.783540 2 1 iter: 24 08:08:01 -6.52 -4.33 -550.783663 2 1 iter: 25 08:08:57 -6.71 -4.60 -550.783445 2 1 iter: 26 08:09:54 -6.94 -4.47 -550.783664 2 1 iter: 27 08:10:50 -6.94 -4.51 -550.784856 2 1 iter: 28 08:11:46 -7.26 -4.14 -550.783844 2 1 iter: 29 08:12:42 -7.50 -4.92 -550.783908 2 1 Converged after 29 iterations. Dipole moment: (-58.502378, -41.239523, -0.264225) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +462.356584 Potential: -624.895498 External: +0.000000 XC: -413.479629 Entropy (-ST): -1.735546 Local: +26.102408 -------------------------- Free energy: -551.651680 Extrapolated: -550.783908 Dipole-layer corrected work functions: 5.685740, 6.487377 eV Fermi level: -6.08656 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.19260 0.49518 0 341 -6.16830 0.46246 0 342 -6.12210 0.39195 0 343 -6.02926 0.24036 1 340 -6.13452 0.41177 1 341 -6.12346 0.39415 1 342 -6.08612 0.33261 1 343 -6.06975 0.30538 No gap Forces in eV/Ang: 0 O 0.00185 0.05545 -0.34901 1 O 0.00030 0.01101 0.48761 2 O -0.46025 -0.00697 -0.65700 3 O 0.46053 -0.00699 -0.65630 4 O -0.00253 -0.00456 0.02452 5 O -0.00235 -0.08363 0.15934 6 O -0.05076 0.00241 -0.02180 7 O 0.05159 0.00244 -0.02475 8 O -0.01328 -0.31088 0.03687 9 O -0.00149 0.02290 0.00113 10 O -0.04761 -0.01832 0.04172 11 O 0.04938 -0.01758 0.04203 12 O 0.01359 0.09691 0.20143 13 O 0.04834 0.00902 -0.02288 14 O 0.00172 -0.03821 -0.35365 15 O 0.00112 0.00045 0.51428 16 O -0.45601 0.00739 -0.65798 17 O 0.45594 0.00649 -0.65742 18 O -0.00302 0.00293 0.02337 19 O -0.00243 0.07007 0.17731 20 O -0.03301 0.00306 -0.04439 21 O 0.03272 0.00505 -0.04480 22 O 0.00346 0.06509 -0.17914 23 O -0.00147 0.01204 0.00409 24 O 0.02699 -0.00802 -0.05500 25 O -0.02726 -0.01441 -0.06439 26 O 0.00425 -0.00965 0.33021 27 O 0.05961 -0.07756 -0.08500 28 O -0.00530 -0.03463 -0.01504 29 O 0.00013 -0.01373 -0.36809 30 O -0.00022 -0.00702 0.49019 31 O -0.45643 -0.00206 -0.66632 32 O 0.45646 -0.00162 -0.66624 33 O -0.00008 0.00173 -0.01003 34 O 0.00690 0.02038 0.57312 35 O 0.01165 0.00260 -0.07588 36 O -0.01196 0.00030 -0.07684 37 O -0.06658 0.01812 -0.26914 38 O -0.00426 0.00355 -0.01572 39 O 0.01611 0.04179 -0.05404 40 O -0.01633 0.04756 -0.06311 41 O -1.90073 0.11396 -1.96448 42 O -0.01880 -0.01612 -0.06661 43 O 0.08043 -0.07440 0.00174 44 O -0.00038 -0.00863 1.43492 45 O -0.00026 0.00210 1.40326 46 O -0.00034 0.00360 1.43460 47 Ru 0.00032 0.00051 1.64210 48 Ru -0.00043 0.04286 -2.38466 49 Ru -0.00065 -0.10145 0.27919 50 Ru -0.00128 0.02898 -0.42901 51 Ru 0.00061 -0.02766 -0.12486 52 Ru 0.00041 -0.00064 0.05813 53 Ru 0.01425 0.00828 -0.06974 54 Ru 0.00294 0.00595 0.10596 55 Ru 0.00022 -0.00228 1.64345 56 Ru -0.00012 -0.04763 -2.37524 57 Ru -0.00308 0.03174 0.29219 58 Ru -0.00539 0.14537 -0.31035 59 Ru 0.00187 0.03986 -0.22892 60 Ru 0.00505 0.01757 0.01510 61 Ti -0.00125 0.01710 0.00882 62 Ru 0.00105 0.00266 1.64626 63 Ru 0.00024 0.00594 -2.40123 64 Ru -0.00017 0.06740 0.34415 65 Ru -0.00504 -0.18722 -0.34533 66 Ru 0.00044 -0.00381 -0.02398 67 Ru 0.00329 -0.02992 0.00964 68 Ru 0.02536 -0.02756 -0.05053 69 O 0.27686 0.03496 0.01374 70 O 0.02989 -0.01720 0.02852 71 O 0.00581 0.02347 -0.02653 72 O -0.04759 0.01572 -0.03425 73 Ti 0.00275 0.42341 -0.36469 74 Ti 0.00649 -0.40487 -0.22589 75 O 1.77874 0.12404 2.78422 76 H -0.36628 -0.02987 0.64514 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O 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 3.197132 -0.008202 20.161042 ( 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 -0.003962 0.055877 23.326608 ( 0.0000, 0.0000, 0.0000) 9 O 3.195200 0.026959 22.734676 ( 0.0000, 0.0000, 0.0000) 10 O 1.239555 1.551255 21.374415 ( 0.0000, 0.0000, 0.0000) 11 O 5.154317 1.551359 21.373650 ( 0.0000, 0.0000, 0.0000) 12 O -0.002177 -0.018644 25.858678 ( 0.0000, 0.0000, 0.0000) 13 O 4.434586 1.533638 24.761712 ( 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 3.196895 3.120331 20.174506 ( 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 -0.001846 3.041587 23.344654 ( 0.0000, 0.0000, 0.0000) 23 O 3.197032 3.099821 22.552234 ( 0.0000, 0.0000, 0.0000) 24 O 1.230066 4.668446 21.433170 ( 0.0000, 0.0000, 0.0000) 25 O 5.163423 4.668073 21.431938 ( 0.0000, 0.0000, 0.0000) 26 O -0.004488 3.079388 25.841976 ( 0.0000, 0.0000, 0.0000) 27 O 4.450342 4.694818 24.718134 ( 0.0000, 0.0000, 0.0000) 28 O 1.942584 4.704278 24.729054 ( 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 3.197082 6.221512 20.168853 ( 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 -0.009280 6.217997 23.353420 ( 0.0000, 0.0000, 0.0000) 38 O 3.197337 6.215687 22.755106 ( 0.0000, 0.0000, 0.0000) 39 O 1.244716 7.764517 21.427017 ( 0.0000, 0.0000, 0.0000) 40 O 5.148551 7.765151 21.425716 ( 0.0000, 0.0000, 0.0000) 41 O -0.027100 6.216323 25.788596 ( 0.0000, 0.0000, 0.0000) 42 O 4.434165 7.795062 24.579451 ( 0.0000, 0.0000, 0.0000) 43 O 1.958867 7.785782 24.590461 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000656 -0.002114 21.384464 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196689 1.542231 21.444557 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196983 0.034838 24.910586 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004311 1.516028 24.673545 ( 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 -0.000578 3.101057 21.394282 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197398 4.677566 21.457988 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194686 3.161326 25.191496 ( 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 -0.002045 6.219762 21.469083 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197271 7.777644 21.473720 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202088 6.221281 24.837694 ( 0.0000, 0.0000, 0.0000) 69 O 3.257084 6.359959 26.516539 ( 0.0000, 0.0000, 0.0000) 70 O 3.190435 3.175676 26.832450 ( 0.0000, 0.0000, 0.0000) 71 O 3.196963 -0.165480 26.586724 ( 0.0000, 0.0000, 0.0000) 72 O 1.955039 1.533834 24.760632 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004553 7.905021 24.699010 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002880 4.490936 24.696803 ( 0.0000, 0.0000, 0.0000) 75 O 0.678163 6.262202 26.977730 ( 0.0000, 0.0000, 0.0000) 76 H -0.019267 6.233110 27.657231 ( 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 08:14:50 -1.77 +inf -551.273483 3 1 iter: 2 08:15:47 -1.91 -2.36 -573.277824 3 1 iter: 3 08:16:43 -2.20 -1.46 -551.521138 3 1 iter: 4 08:17:39 -2.70 -2.34 -551.015099 3 1 iter: 5 08:18:35 -3.25 -2.74 -550.981697 3 1 iter: 6 08:19:31 -3.60 -2.98 -550.968225 3 1 iter: 7 08:20:27 -3.75 -2.98 -550.970806 3 1 iter: 8 08:21:24 -3.31 -2.91 -550.932617 3 1 iter: 9 08:22:20 -3.73 -3.08 -550.931832 2 1 iter: 10 08:23:16 -4.10 -3.32 -550.930650 3 1 iter: 11 08:24:13 -4.23 -3.17 -550.938482 3 1 iter: 12 08:25:09 -4.48 -3.36 -550.933817 3 1 iter: 13 08:26:05 -4.94 -3.48 -550.932353 3 1 iter: 14 08:27:01 -4.96 -3.55 -550.936779 3 1 iter: 15 08:27:57 -5.12 -3.55 -550.936094 2 1 iter: 16 08:28:54 -5.42 -3.58 -550.933163 2 1 iter: 17 08:29:50 -5.91 -3.96 -550.934265 2 1 iter: 18 08:30:46 -6.09 -3.78 -550.932915 2 1 iter: 19 08:31:42 -6.07 -4.04 -550.931839 3 1 iter: 20 08:32:39 -6.21 -4.00 -550.931790 2 1 iter: 21 08:33:35 -6.33 -4.18 -550.932762 2 1 iter: 22 08:34:31 -6.31 -4.18 -550.931214 2 1 iter: 23 08:35:27 -6.61 -4.06 -550.931835 2 1 iter: 24 08:36:23 -6.65 -4.42 -550.931750 2 1 iter: 25 08:37:20 -6.85 -4.33 -550.931673 2 1 iter: 26 08:38:16 -6.89 -4.42 -550.931565 2 1 iter: 27 08:39:12 -6.81 -4.22 -550.932590 2 1 iter: 28 08:40:08 -7.20 -4.45 -550.932113 2 1 iter: 29 08:41:05 -7.08 -4.79 -550.932147 2 1 iter: 30 08:42:01 -7.23 -4.87 -550.932337 2 1 iter: 31 08:42:57 -7.41 -4.87 -550.932317 2 1 Converged after 31 iterations. Dipole moment: (-58.385722, -40.537994, -0.285879) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +459.913772 Potential: -623.274283 External: +0.000000 XC: -412.796395 Entropy (-ST): -1.733295 Local: +26.091237 -------------------------- Free energy: -551.798964 Extrapolated: -550.932317 Dipole-layer corrected work functions: 5.685245, 6.552577 eV Fermi level: -6.11891 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.22499 0.49523 0 341 -6.20467 0.46811 0 342 -6.15375 0.39082 0 343 -6.06320 0.24282 1 340 -6.16628 0.41084 1 341 -6.15387 0.39101 1 342 -6.11914 0.33371 1 343 -6.10056 0.30283 No gap Forces in eV/Ang: 0 O 0.00188 0.06070 -0.34707 1 O 0.00045 0.00911 0.48797 2 O -0.46017 -0.00692 -0.65709 3 O 0.46033 -0.00692 -0.65632 4 O -0.00237 -0.00025 0.02278 5 O -0.00225 -0.08045 0.10788 6 O -0.05546 0.00237 -0.01762 7 O 0.05639 0.00251 -0.02113 8 O 0.00687 -0.13108 -0.03420 9 O -0.00205 0.02119 -0.01360 10 O -0.03415 -0.02322 0.02325 11 O 0.03600 -0.02111 0.02371 12 O 0.00898 0.15054 0.14904 13 O 0.01394 -0.00372 -0.02873 14 O 0.00180 -0.04369 -0.35318 15 O 0.00127 0.00166 0.51641 16 O -0.45507 0.00767 -0.65767 17 O 0.45495 0.00671 -0.65706 18 O -0.00318 -0.00159 0.02000 19 O -0.00248 0.06532 0.11525 20 O -0.03313 0.00215 -0.04295 21 O 0.03277 0.00445 -0.04308 22 O 0.00847 -0.02458 -0.18565 23 O -0.00213 0.01188 -0.00116 24 O 0.02467 -0.00119 -0.07373 25 O -0.02472 -0.00945 -0.08823 26 O 0.01677 -0.03516 0.21911 27 O 0.05568 -0.08627 -0.10663 28 O 0.00243 -0.04916 -0.05071 29 O 0.00025 -0.01379 -0.36150 30 O -0.00024 -0.00668 0.49163 31 O -0.45601 -0.00226 -0.66583 32 O 0.45598 -0.00176 -0.66573 33 O 0.00024 -0.00231 -0.01011 34 O 0.00692 0.02095 0.57453 35 O 0.01129 0.00330 -0.07514 36 O -0.01163 0.00044 -0.07595 37 O 0.00117 0.01168 -0.03160 38 O -0.00528 -0.00018 -0.04574 39 O 0.01601 0.03899 -0.06930 40 O -0.01426 0.04771 -0.08066 41 O -1.22478 0.16380 -0.82414 42 O 0.00273 -0.01447 -0.08248 43 O 0.05421 -0.07051 -0.01052 44 O -0.00037 -0.00881 1.43591 45 O -0.00028 0.00188 1.40419 46 O -0.00042 0.00383 1.43713 47 Ru 0.00037 0.00148 1.64280 48 Ru -0.00040 0.04330 -2.38235 49 Ru -0.00108 -0.10100 0.28856 50 Ru -0.00152 0.02118 -0.44934 51 Ru 0.00034 -0.00947 -0.06461 52 Ru 0.00059 0.00023 0.05748 53 Ru 0.01505 -0.01339 -0.05961 54 Ru 0.00691 0.00251 0.16731 55 Ru 0.00024 -0.00314 1.64420 56 Ru -0.00001 -0.05025 -2.37402 57 Ru -0.00362 0.03448 0.30155 58 Ru -0.00585 0.17157 -0.32753 59 Ru 0.00147 0.02307 -0.13094 60 Ru 0.00558 0.01179 0.01290 61 Ti 0.00559 0.00422 0.01111 62 Ru 0.00110 0.00272 1.64234 63 Ru 0.00034 0.00814 -2.39944 64 Ru -0.00008 0.06703 0.34309 65 Ru -0.00555 -0.20271 -0.35331 66 Ru 0.00236 -0.00093 -0.14561 67 Ru 0.00430 -0.02292 0.00429 68 Ru 0.02530 -0.02982 0.00119 69 O 0.20083 0.04242 0.05414 70 O 0.03067 -0.01473 0.01943 71 O 0.00587 0.03740 -0.03346 72 O -0.02371 0.00124 -0.03955 73 Ti 0.00020 0.09889 -0.08753 74 Ti 0.00510 -0.03390 0.10537 75 O 1.04530 0.07439 1.68175 76 H -0.30345 -0.04277 0.22634 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O OTi O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197017 -0.008329 20.162082 ( 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 -0.004034 0.043935 23.327696 ( 0.0000, 0.0000, 0.0000) 9 O 3.195126 0.027860 22.734948 ( 0.0000, 0.0000, 0.0000) 10 O 1.237529 1.550421 21.376289 ( 0.0000, 0.0000, 0.0000) 11 O 5.156400 1.550584 21.375497 ( 0.0000, 0.0000, 0.0000) 12 O -0.001646 -0.014672 25.866419 ( 0.0000, 0.0000, 0.0000) 13 O 4.437160 1.534178 24.760567 ( 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 3.196765 3.120381 20.175544 ( 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 -0.001591 3.044230 23.338647 ( 0.0000, 0.0000, 0.0000) 23 O 3.196973 3.100385 22.552524 ( 0.0000, 0.0000, 0.0000) 24 O 1.231188 4.668223 21.430540 ( 0.0000, 0.0000, 0.0000) 25 O 5.162241 4.667540 21.428814 ( 0.0000, 0.0000, 0.0000) 26 O -0.004066 3.079244 25.854860 ( 0.0000, 0.0000, 0.0000) 27 O 4.451975 4.691391 24.714333 ( 0.0000, 0.0000, 0.0000) 28 O 1.942757 4.703098 24.728629 ( 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 3.197082 6.221579 20.168428 ( 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 -0.010406 6.218906 23.341160 ( 0.0000, 0.0000, 0.0000) 38 O 3.197198 6.215755 22.754873 ( 0.0000, 0.0000, 0.0000) 39 O 1.245319 7.766297 21.424491 ( 0.0000, 0.0000, 0.0000) 40 O 5.147918 7.767259 21.422739 ( 0.0000, 0.0000, 0.0000) 41 O -0.028150 6.220468 25.786587 ( 0.0000, 0.0000, 0.0000) 42 O 4.432708 7.794817 24.576290 ( 0.0000, 0.0000, 0.0000) 43 O 1.962270 7.782692 24.590738 ( 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 -0.000629 -0.003305 21.378322 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196681 1.542266 21.446956 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197645 0.034735 24.908374 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004176 1.517023 24.677993 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000479 3.102608 21.384649 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197623 4.678250 21.458625 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194639 3.162510 25.192527 ( 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 -0.002043 6.219685 21.468850 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197421 7.776462 21.474030 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203253 6.219728 24.837844 ( 0.0000, 0.0000, 0.0000) 69 O 3.269598 6.361442 26.514929 ( 0.0000, 0.0000, 0.0000) 70 O 3.191839 3.174856 26.833214 ( 0.0000, 0.0000, 0.0000) 71 O 3.197226 -0.164451 26.584630 ( 0.0000, 0.0000, 0.0000) 72 O 1.952403 1.534542 24.759009 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005587 7.923559 24.684833 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003946 4.472100 24.687512 ( 0.0000, 0.0000, 0.0000) 75 O 0.674898 6.267826 27.017198 ( 0.0000, 0.0000, 0.0000) 76 H -0.037389 6.231766 27.687247 ( 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 08:45:05 -1.90 +inf -551.830266 3 1 iter: 2 08:46:01 -1.47 -2.13 -621.458107 35 1 iter: 3 08:46:58 -2.05 -1.22 -562.418987 36 1 iter: 4 08:47:54 -1.97 -1.62 -551.341747 4 1 iter: 5 08:48:50 -2.69 -2.45 -551.197022 4 1 iter: 6 08:49:47 -3.21 -2.50 -551.100263 3 1 iter: 7 08:50:43 -3.17 -2.69 -551.045087 3 1 iter: 8 08:51:39 -3.87 -2.68 -551.054864 3 1 iter: 9 08:52:35 -3.81 -2.83 -551.008104 3 1 iter: 10 08:53:31 -3.48 -3.26 -550.994835 3 1 iter: 11 08:54:27 -3.94 -3.24 -551.013682 3 1 iter: 12 08:55:24 -4.19 -3.06 -550.996373 3 1 iter: 13 08:56:20 -4.36 -3.25 -550.993428 3 1 iter: 14 08:57:16 -4.74 -3.20 -550.995119 3 1 iter: 15 08:58:12 -4.79 -3.55 -550.996257 2 1 iter: 16 08:59:09 -4.91 -3.75 -550.994722 2 1 iter: 17 09:00:07 -5.11 -3.68 -550.999295 2 1 iter: 18 09:01:07 -5.55 -3.58 -550.995976 3 1 iter: 19 09:02:03 -5.69 -3.76 -550.995915 2 1 iter: 20 09:02:59 -5.78 -4.01 -550.996264 2 1 iter: 21 09:03:55 -6.05 -4.07 -550.997466 2 1 iter: 22 09:04:51 -6.21 -3.94 -550.995938 2 1 iter: 23 09:05:47 -6.30 -4.28 -550.996445 2 1 iter: 24 09:06:43 -6.31 -4.30 -550.996454 2 1 iter: 25 09:07:39 -6.25 -4.30 -550.995860 2 1 iter: 26 09:08:35 -6.51 -4.36 -550.995812 2 1 iter: 27 09:09:31 -6.74 -4.39 -550.996570 2 1 iter: 28 09:10:27 -7.05 -4.35 -550.996049 2 1 iter: 29 09:11:23 -7.21 -4.76 -550.996091 2 1 iter: 30 09:12:20 -7.01 -4.86 -550.996471 2 1 iter: 31 09:13:16 -7.45 -4.64 -550.996101 2 1 Converged after 31 iterations. Dipole moment: (-58.080493, -40.116622, -0.303431) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +457.800001 Potential: -621.841397 External: +0.000000 XC: -412.168110 Entropy (-ST): -1.732032 Local: +26.079422 -------------------------- Free energy: -551.862117 Extrapolated: -550.996101 Dipole-layer corrected work functions: 5.685421, 6.606006 eV Fermi level: -6.14571 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.25149 0.49484 0 341 -6.23277 0.46991 0 342 -6.17968 0.38940 0 343 -6.09175 0.24551 1 340 -6.19242 0.40980 1 341 -6.18004 0.38999 1 342 -6.14606 0.33391 1 343 -6.12608 0.30071 No gap Forces in eV/Ang: 0 O 0.00187 0.06362 -0.34593 1 O 0.00061 0.00772 0.48898 2 O -0.46078 -0.00676 -0.65717 3 O 0.46092 -0.00676 -0.65637 4 O -0.00221 0.00531 0.01706 5 O -0.00225 -0.07745 0.05444 6 O -0.05938 0.00242 -0.01466 7 O 0.06033 0.00267 -0.01879 8 O 0.01253 -0.03949 -0.07439 9 O -0.00252 0.00980 -0.01943 10 O -0.01317 -0.02288 -0.00327 11 O 0.01386 -0.02122 -0.00218 12 O 0.00401 0.15410 0.08256 13 O -0.01308 -0.00860 -0.02690 14 O 0.00181 -0.04750 -0.35326 15 O 0.00144 0.00236 0.51887 16 O -0.45508 0.00774 -0.65756 17 O 0.45491 0.00676 -0.65687 18 O -0.00301 -0.00959 0.01280 19 O -0.00232 0.06042 0.04623 20 O -0.03353 0.00114 -0.04202 21 O 0.03311 0.00368 -0.04198 22 O 0.00974 -0.09555 -0.10210 23 O -0.00238 0.01325 -0.00152 24 O 0.01927 0.00758 -0.09175 25 O -0.02290 -0.00203 -0.11450 26 O 0.01917 -0.04713 0.13439 27 O 0.04246 -0.07741 -0.09800 28 O 0.01085 -0.04936 -0.06587 29 O 0.00039 -0.01317 -0.35691 30 O -0.00026 -0.00634 0.49353 31 O -0.45654 -0.00236 -0.66562 32 O 0.45647 -0.00183 -0.66547 33 O 0.00082 -0.00458 -0.01062 34 O 0.00686 0.02179 0.56565 35 O 0.01040 0.00404 -0.07480 36 O -0.01074 0.00067 -0.07560 37 O -0.01697 0.01335 0.07079 38 O -0.00418 -0.00494 -0.05194 39 O 0.01206 0.03134 -0.07903 40 O -0.00756 0.04198 -0.08842 41 O -0.72152 0.17955 -0.04005 42 O 0.02768 -0.01065 -0.08778 43 O 0.01183 -0.06251 -0.00624 44 O -0.00035 -0.00887 1.43471 45 O -0.00030 0.00143 1.40285 46 O -0.00049 0.00408 1.43731 47 Ru 0.00042 0.00230 1.64304 48 Ru -0.00048 0.04390 -2.38390 49 Ru -0.00152 -0.09993 0.29840 50 Ru -0.00152 0.01357 -0.47244 51 Ru 0.00128 0.01190 -0.00153 52 Ru 0.00031 0.00525 0.03719 53 Ru 0.01194 -0.02394 -0.05797 54 Ru 0.00898 0.00379 0.14602 55 Ru 0.00025 -0.00391 1.64409 56 Ru 0.00009 -0.05254 -2.37649 57 Ru -0.00415 0.03678 0.31055 58 Ru -0.00612 0.18928 -0.35044 59 Ru 0.00102 -0.00422 -0.00059 60 Ru 0.00439 -0.00044 0.00363 61 Ti 0.01143 -0.01881 0.00229 62 Ru 0.00112 0.00290 1.63884 63 Ru 0.00042 0.00997 -2.40127 64 Ru -0.00006 0.06638 0.33985 65 Ru -0.00587 -0.20994 -0.36652 66 Ru 0.00402 0.00573 -0.20562 67 Ru 0.00393 -0.00945 -0.00400 68 Ru 0.03044 -0.02715 0.02897 69 O 0.16732 0.03626 0.06659 70 O 0.03131 -0.01010 0.01339 71 O 0.00631 0.04205 -0.03304 72 O 0.00989 -0.01129 -0.03083 73 Ti 0.00204 -0.13080 0.21546 74 Ti -0.00791 0.25386 0.32437 75 O 0.44104 0.02249 0.78684 76 H -0.23403 -0.03673 -0.02328 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru O OTi O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196924 -0.008285 20.162846 ( 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 -0.003859 0.037569 23.326957 ( 0.0000, 0.0000, 0.0000) 9 O 3.195048 0.028408 22.734776 ( 0.0000, 0.0000, 0.0000) 10 O 1.236391 1.549649 21.377074 ( 0.0000, 0.0000, 0.0000) 11 O 5.157571 1.549864 21.376287 ( 0.0000, 0.0000, 0.0000) 12 O -0.001336 -0.010301 25.871308 ( 0.0000, 0.0000, 0.0000) 13 O 4.438175 1.534310 24.759580 ( 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 3.196654 3.120219 20.176235 ( 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 -0.001307 3.043820 23.334510 ( 0.0000, 0.0000, 0.0000) 23 O 3.196905 3.100885 22.552654 ( 0.0000, 0.0000, 0.0000) 24 O 1.232029 4.668269 21.427703 ( 0.0000, 0.0000, 0.0000) 25 O 5.161294 4.667274 21.425334 ( 0.0000, 0.0000, 0.0000) 26 O -0.003551 3.078403 25.863119 ( 0.0000, 0.0000, 0.0000) 27 O 4.453364 4.688503 24.710944 ( 0.0000, 0.0000, 0.0000) 28 O 1.943067 4.701754 24.727353 ( 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 3.197097 6.221534 20.168046 ( 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 -0.011374 6.219592 23.336284 ( 0.0000, 0.0000, 0.0000) 38 O 3.197070 6.215691 22.753961 ( 0.0000, 0.0000, 0.0000) 39 O 1.245788 7.767648 21.421945 ( 0.0000, 0.0000, 0.0000) 40 O 5.147515 7.768951 21.419830 ( 0.0000, 0.0000, 0.0000) 41 O -0.033677 6.225359 25.792355 ( 0.0000, 0.0000, 0.0000) 42 O 4.432481 7.794563 24.573303 ( 0.0000, 0.0000, 0.0000) 43 O 1.963991 7.780203 24.590816 ( 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 -0.000590 -0.003634 21.375419 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196680 1.542394 21.448641 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198152 0.034257 24.906399 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003960 1.517620 24.682341 ( 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 -0.000415 3.103203 21.380324 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197799 4.678529 21.458958 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194816 3.162735 25.193069 ( 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 -0.001973 6.219768 21.465391 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197555 7.775781 21.474085 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204340 6.218522 24.838585 ( 0.0000, 0.0000, 0.0000) 69 O 3.278476 6.362710 26.515041 ( 0.0000, 0.0000, 0.0000) 70 O 3.193043 3.174301 26.833763 ( 0.0000, 0.0000, 0.0000) 71 O 3.197460 -0.163264 26.583014 ( 0.0000, 0.0000, 0.0000) 72 O 1.951347 1.534678 24.757754 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006201 7.930088 24.682319 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004336 4.467537 24.688632 ( 0.0000, 0.0000, 0.0000) 75 O 0.673489 6.270822 27.041504 ( 0.0000, 0.0000, 0.0000) 76 H -0.050053 6.230562 27.701249 ( 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 09:15:24 -2.47 +inf -551.236520 3 1 iter: 2 09:16:20 -2.03 -2.40 -572.931317 3 1 iter: 3 09:17:17 -2.30 -1.45 -551.653125 3 1 iter: 4 09:18:13 -2.75 -2.32 -551.052189 3 1 iter: 5 09:19:09 -3.35 -3.06 -551.035145 2 1 iter: 6 09:20:05 -3.81 -3.32 -551.032664 3 1 iter: 7 09:21:01 -4.26 -3.21 -551.027523 3 1 iter: 8 09:21:58 -4.25 -3.43 -551.038956 3 1 iter: 9 09:22:54 -4.30 -3.15 -551.020874 2 1 iter: 10 09:23:50 -4.40 -3.37 -551.022497 3 1 iter: 11 09:24:47 -4.73 -3.70 -551.027599 2 1 iter: 12 09:25:43 -5.08 -3.44 -551.022231 3 1 iter: 13 09:26:39 -5.27 -3.78 -551.022248 3 1 iter: 14 09:27:35 -5.33 -3.67 -551.021230 3 1 iter: 15 09:28:31 -5.31 -3.93 -551.022210 2 1 iter: 16 09:29:27 -5.59 -4.00 -551.020067 2 1 iter: 17 09:30:24 -5.80 -3.77 -551.023147 2 1 iter: 18 09:31:20 -6.05 -3.96 -551.021326 2 1 iter: 19 09:32:17 -6.26 -4.33 -551.022017 2 1 iter: 20 09:33:13 -6.71 -4.30 -551.021473 2 1 iter: 21 09:34:09 -6.55 -4.38 -551.022054 2 1 iter: 22 09:35:05 -6.80 -4.31 -551.020942 2 1 iter: 23 09:36:01 -6.79 -4.21 -551.021510 2 1 iter: 24 09:36:57 -7.12 -4.73 -551.021666 2 1 iter: 25 09:37:54 -7.11 -4.70 -551.021517 2 1 iter: 26 09:38:50 -7.36 -4.81 -551.021344 2 1 iter: 27 09:39:46 -7.54 -4.79 -551.021607 2 1 Converged after 27 iterations. Dipole moment: (-57.573492, -40.106534, -0.310237) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +456.184891 Potential: -620.672877 External: +0.000000 XC: -411.750892 Entropy (-ST): -1.731486 Local: +26.083014 -------------------------- Free energy: -551.887349 Extrapolated: -551.021607 Dipole-layer corrected work functions: 5.685493, 6.626725 eV Fermi level: -6.15611 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.26188 0.49484 0 341 -6.24210 0.46843 0 342 -6.18980 0.38896 0 343 -6.10330 0.24731 1 340 -6.20251 0.40931 1 341 -6.19012 0.38947 1 342 -6.15635 0.33373 1 343 -6.13528 0.29874 No gap Forces in eV/Ang: 0 O 0.00186 0.06383 -0.34495 1 O 0.00071 0.00713 0.48890 2 O -0.46076 -0.00668 -0.65767 3 O 0.46090 -0.00668 -0.65686 4 O -0.00214 0.01009 0.01005 5 O -0.00214 -0.07484 0.02564 6 O -0.06062 0.00243 -0.01316 7 O 0.06151 0.00273 -0.01777 8 O 0.01611 0.02513 -0.02789 9 O -0.00336 -0.00206 -0.01353 10 O 0.00386 -0.01741 -0.01593 11 O -0.00239 -0.01674 -0.01377 12 O 0.00488 0.12453 0.05740 13 O -0.02419 -0.00975 -0.02037 14 O 0.00181 -0.04820 -0.35258 15 O 0.00156 0.00254 0.51921 16 O -0.45482 0.00785 -0.65809 17 O 0.45460 0.00687 -0.65736 18 O -0.00273 -0.01600 0.00627 19 O -0.00192 0.05658 0.01183 20 O -0.03360 0.00039 -0.04109 21 O 0.03315 0.00307 -0.04093 22 O 0.00987 -0.07422 0.02265 23 O -0.00221 0.01291 0.00315 24 O 0.01725 0.01124 -0.10325 25 O -0.02024 0.00152 -0.12853 26 O 0.01678 -0.02950 0.05308 27 O 0.03910 -0.06005 -0.08145 28 O 0.00654 -0.02690 -0.05191 29 O 0.00048 -0.01261 -0.35508 30 O -0.00027 -0.00615 0.49368 31 O -0.45651 -0.00250 -0.66611 32 O 0.45642 -0.00195 -0.66594 33 O 0.00120 -0.00453 -0.00911 34 O 0.00729 0.02321 0.55014 35 O 0.01009 0.00465 -0.07423 36 O -0.01041 0.00096 -0.07501 37 O -0.01429 0.01217 0.11102 38 O -0.00176 -0.00809 -0.03741 39 O 0.00834 0.02311 -0.07806 40 O -0.00119 0.03292 -0.08186 41 O -0.46484 0.14757 0.28194 42 O 0.03817 -0.00972 -0.08000 43 O -0.02065 -0.06063 0.00726 44 O -0.00033 -0.00892 1.43430 45 O -0.00031 0.00119 1.40244 46 O -0.00050 0.00416 1.43743 47 Ru 0.00044 0.00237 1.64171 48 Ru -0.00056 0.04406 -2.38513 49 Ru -0.00184 -0.09906 0.30594 50 Ru -0.00140 0.01004 -0.48462 51 Ru 0.00185 0.01696 0.03422 52 Ru -0.00034 0.00811 0.01557 53 Ru 0.01048 -0.01569 -0.05127 54 Ru 0.00840 0.01492 0.07018 55 Ru 0.00027 -0.00402 1.64228 56 Ru 0.00016 -0.05300 -2.37851 57 Ru -0.00451 0.03777 0.31666 58 Ru -0.00637 0.19055 -0.36622 59 Ru 0.00010 -0.01582 0.07912 60 Ru 0.00256 -0.00721 -0.00710 61 Ti 0.01295 -0.04158 0.00406 62 Ru 0.00112 0.00314 1.63629 63 Ru 0.00044 0.01044 -2.40278 64 Ru -0.00004 0.06579 0.33789 65 Ru -0.00610 -0.20629 -0.37803 66 Ru 0.00173 0.01097 -0.16001 67 Ru 0.00382 0.00017 -0.01021 68 Ru 0.03370 -0.01766 0.02965 69 O 0.13379 0.01696 0.05980 70 O 0.03157 -0.00600 0.00688 71 O 0.00649 0.03571 -0.03566 72 O 0.03092 -0.01701 -0.01760 73 Ti 0.00426 -0.18095 0.28044 74 Ti -0.01157 0.32071 0.36825 75 O 0.15962 0.02512 0.39255 76 H -0.17082 -0.03431 -0.05787 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru O OTi O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196758 -0.007963 20.163995 ( 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 -0.003240 0.030570 23.325787 ( 0.0000, 0.0000, 0.0000) 9 O 3.194864 0.028974 22.734288 ( 0.0000, 0.0000, 0.0000) 10 O 1.235160 1.548313 21.377621 ( 0.0000, 0.0000, 0.0000) 11 O 5.158888 1.548602 21.376898 ( 0.0000, 0.0000, 0.0000) 12 O -0.000819 -0.002071 25.878682 ( 0.0000, 0.0000, 0.0000) 13 O 4.438823 1.534238 24.757908 ( 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 3.196451 3.119601 20.177209 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000719 3.041811 23.330681 ( 0.0000, 0.0000, 0.0000) 23 O 3.196770 3.101810 22.552925 ( 0.0000, 0.0000, 0.0000) 24 O 1.233481 4.668607 21.421647 ( 0.0000, 0.0000, 0.0000) 25 O 5.159649 4.666993 21.417870 ( 0.0000, 0.0000, 0.0000) 26 O -0.002533 3.076772 25.874191 ( 0.0000, 0.0000, 0.0000) 27 O 4.456009 4.683586 24.704875 ( 0.0000, 0.0000, 0.0000) 28 O 1.943577 4.699600 24.724640 ( 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 3.197146 6.221374 20.167364 ( 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 -0.012877 6.220725 23.332989 ( 0.0000, 0.0000, 0.0000) 38 O 3.196885 6.215403 22.752043 ( 0.0000, 0.0000, 0.0000) 39 O 1.246551 7.769835 21.416932 ( 0.0000, 0.0000, 0.0000) 40 O 5.147022 7.771785 21.414313 ( 0.0000, 0.0000, 0.0000) 41 O -0.047987 6.234719 25.810257 ( 0.0000, 0.0000, 0.0000) 42 O 4.433131 7.794022 24.567730 ( 0.0000, 0.0000, 0.0000) 43 O 1.965484 7.775664 24.591168 ( 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 -0.000494 -0.003636 21.372781 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196665 1.542759 21.450984 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199028 0.033347 24.902801 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003497 1.518800 24.688935 ( 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 -0.000338 3.103525 21.377199 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198067 4.678673 21.459138 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195345 3.161903 25.193887 ( 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 -0.001862 6.220161 21.457704 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197812 7.774988 21.473876 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.206508 6.216658 24.840271 ( 0.0000, 0.0000, 0.0000) 69 O 3.292528 6.364554 26.516460 ( 0.0000, 0.0000, 0.0000) 70 O 3.195297 3.173488 26.834555 ( 0.0000, 0.0000, 0.0000) 71 O 3.197907 -0.160982 26.580095 ( 0.0000, 0.0000, 0.0000) 72 O 1.950867 1.534416 24.755851 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007105 7.933792 24.685953 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004563 4.469630 24.698869 ( 0.0000, 0.0000, 0.0000) 75 O 0.671949 6.275261 27.076835 ( 0.0000, 0.0000, 0.0000) 76 H -0.069665 6.228254 27.717275 ( 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 09:41:54 -2.12 +inf -551.995385 3 1 iter: 2 09:42:51 -1.41 -2.09 -637.232555 34 1 iter: 3 09:43:47 -1.95 -1.18 -563.243532 37 1 iter: 4 09:44:43 -1.84 -1.61 -551.409333 4 1 iter: 5 09:45:39 -2.59 -2.37 -551.326312 4 1 iter: 6 09:46:35 -3.26 -2.43 -551.169861 3 1 iter: 7 09:47:31 -3.02 -2.68 -551.214805 3 1 iter: 8 09:48:27 -3.74 -2.46 -551.067288 3 1 iter: 9 09:49:24 -4.10 -3.18 -551.066264 3 1 iter: 10 09:50:20 -4.16 -3.17 -551.053724 3 1 iter: 11 09:51:16 -4.24 -3.31 -551.062213 3 1 iter: 12 09:52:12 -4.38 -3.16 -551.058358 3 1 iter: 13 09:53:09 -4.66 -3.38 -551.052270 3 1 iter: 14 09:54:05 -4.91 -3.62 -551.051707 2 1 iter: 15 09:55:01 -4.97 -3.65 -551.056158 2 1 iter: 16 09:55:57 -4.91 -3.48 -551.049411 3 1 iter: 17 09:56:54 -5.18 -3.53 -551.049799 3 1 iter: 18 09:57:50 -5.56 -3.72 -551.050424 3 1 iter: 19 09:58:47 -5.77 -3.70 -551.050156 3 1 iter: 20 09:59:43 -5.58 -3.81 -551.049781 2 1 iter: 21 10:00:40 -5.65 -3.67 -551.053751 2 1 iter: 22 10:01:36 -6.15 -3.81 -551.051588 2 1 iter: 23 10:02:32 -6.32 -4.30 -551.051364 2 1 iter: 24 10:03:28 -6.46 -4.30 -551.052082 2 1 iter: 25 10:04:24 -6.52 -4.30 -551.052312 2 1 iter: 26 10:05:21 -6.53 -4.26 -551.051809 2 1 iter: 27 10:06:17 -6.70 -4.61 -551.052223 2 1 iter: 28 10:07:13 -6.93 -4.42 -551.052014 2 1 iter: 29 10:08:10 -6.95 -4.60 -551.051582 2 1 iter: 30 10:09:06 -7.34 -4.71 -551.051977 2 1 iter: 31 10:10:02 -7.51 -4.80 -551.052046 2 1 Converged after 31 iterations. Dipole moment: (-56.460644, -40.436705, -0.315130) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +453.496194 Potential: -618.657459 External: +0.000000 XC: -411.114743 Entropy (-ST): -1.731943 Local: +26.089933 -------------------------- Free energy: -551.918018 Extrapolated: -551.052046 Dipole-layer corrected work functions: 5.685138, 6.641216 eV Fermi level: -6.16318 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.26927 0.49525 0 341 -6.24610 0.46412 0 342 -6.19682 0.38888 0 343 -6.11168 0.24935 1 340 -6.20934 0.40894 1 341 -6.19693 0.38907 1 342 -6.16337 0.33366 1 343 -6.14044 0.29560 No gap Forces in eV/Ang: 0 O 0.00183 0.06279 -0.34461 1 O 0.00088 0.00688 0.49030 2 O -0.46043 -0.00657 -0.65706 3 O 0.46060 -0.00658 -0.65624 4 O -0.00187 0.01732 -0.00432 5 O -0.00192 -0.06912 -0.00442 6 O -0.06118 0.00252 -0.01163 7 O 0.06190 0.00287 -0.01698 8 O 0.01353 0.09711 0.08208 9 O -0.00530 -0.01976 0.00098 10 O 0.02360 -0.00440 -0.02557 11 O -0.02184 -0.00516 -0.02204 12 O 0.00876 0.04056 0.00348 13 O -0.02928 -0.00433 -0.00815 14 O 0.00178 -0.04744 -0.35207 15 O 0.00176 0.00244 0.52115 16 O -0.45438 0.00790 -0.65764 17 O 0.45408 0.00692 -0.65685 18 O -0.00209 -0.02424 -0.00523 19 O -0.00099 0.04769 -0.01473 20 O -0.03384 -0.00097 -0.03936 21 O 0.03334 0.00192 -0.03895 22 O 0.01105 0.01953 0.20248 23 O -0.00163 0.01120 0.01078 24 O 0.00766 0.01011 -0.11325 25 O 0.00534 0.00078 -0.12756 26 O 0.01910 0.02126 -0.04649 27 O 0.04500 -0.03144 -0.06317 28 O 0.00119 0.02147 -0.00262 29 O 0.00063 -0.01207 -0.35421 30 O -0.00031 -0.00603 0.49494 31 O -0.45631 -0.00260 -0.66566 32 O 0.45618 -0.00203 -0.66547 33 O 0.00184 -0.00233 -0.00751 34 O 0.00810 0.02720 0.51986 35 O 0.00936 0.00570 -0.07255 36 O -0.00964 0.00155 -0.07335 37 O 0.00063 0.01268 0.12053 38 O 0.00283 -0.01266 -0.00988 39 O -0.00633 0.01005 -0.05334 40 O 0.00417 0.02032 -0.05117 41 O -0.16199 0.06518 0.49667 42 O 0.04583 -0.01102 -0.06493 43 O -0.05945 -0.06709 0.03560 44 O -0.00030 -0.00868 1.43674 45 O -0.00032 0.00063 1.40510 46 O -0.00050 0.00418 1.44050 47 Ru 0.00045 0.00234 1.64059 48 Ru -0.00071 0.04422 -2.38241 49 Ru -0.00241 -0.09777 0.31910 50 Ru -0.00103 0.00776 -0.49470 51 Ru 0.00326 0.01103 0.07377 52 Ru -0.00181 0.00788 -0.02180 53 Ru 0.00789 -0.00040 -0.04620 54 Ru 0.00824 0.03072 -0.07122 55 Ru 0.00029 -0.00400 1.64030 56 Ru 0.00027 -0.05287 -2.37654 57 Ru -0.00509 0.03812 0.32668 58 Ru -0.00675 0.18201 -0.38537 59 Ru -0.00063 -0.01384 0.16361 60 Ru -0.00145 -0.01134 -0.02620 61 Ti 0.01110 -0.06483 -0.00322 62 Ru 0.00111 0.00344 1.63433 63 Ru 0.00047 0.01047 -2.40010 64 Ru -0.00002 0.06518 0.33691 65 Ru -0.00629 -0.19394 -0.39414 66 Ru -0.00228 0.01587 -0.01440 67 Ru 0.00313 0.01091 -0.02239 68 Ru 0.03331 -0.00119 0.00905 69 O 0.10673 -0.00314 0.02868 70 O 0.03301 0.00114 -0.00064 71 O 0.00670 0.01217 -0.03968 72 O 0.05167 -0.01294 0.00277 73 Ti -0.00242 -0.17810 0.25695 74 Ti -0.00867 0.26680 0.33474 75 O -0.15895 0.04427 0.01292 76 H -0.05849 -0.02606 -0.04197 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru O OTi O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196583 -0.007301 20.164822 ( 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 -0.002424 0.027528 23.326462 ( 0.0000, 0.0000, 0.0000) 9 O 3.194593 0.028998 22.733833 ( 0.0000, 0.0000, 0.0000) 10 O 1.234715 1.547115 21.377432 ( 0.0000, 0.0000, 0.0000) 11 O 5.159439 1.547452 21.376845 ( 0.0000, 0.0000, 0.0000) 12 O -0.000213 0.005752 25.884564 ( 0.0000, 0.0000, 0.0000) 13 O 4.438541 1.534033 24.756348 ( 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 3.196239 3.118545 20.177865 ( 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 0.000026 3.040362 23.331808 ( 0.0000, 0.0000, 0.0000) 23 O 3.196620 3.102811 22.553350 ( 0.0000, 0.0000, 0.0000) 24 O 1.234810 4.669109 21.414126 ( 0.0000, 0.0000, 0.0000) 25 O 5.158505 4.666775 21.408908 ( 0.0000, 0.0000, 0.0000) 26 O -0.001222 3.075793 25.881964 ( 0.0000, 0.0000, 0.0000) 27 O 4.459256 4.678829 24.698379 ( 0.0000, 0.0000, 0.0000) 28 O 1.944053 4.698251 24.722250 ( 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 3.197229 6.221181 20.166634 ( 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 -0.013985 6.221907 23.333854 ( 0.0000, 0.0000, 0.0000) 38 O 3.196791 6.214877 22.750082 ( 0.0000, 0.0000, 0.0000) 39 O 1.247012 7.771838 21.411660 ( 0.0000, 0.0000, 0.0000) 40 O 5.146698 7.774561 21.408662 ( 0.0000, 0.0000, 0.0000) 41 O -0.066283 6.244059 25.834504 ( 0.0000, 0.0000, 0.0000) 42 O 4.434802 7.793298 24.561668 ( 0.0000, 0.0000, 0.0000) 43 O 1.965320 7.770439 24.592189 ( 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 -0.000342 -0.003348 21.372560 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196614 1.543219 21.452408 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199917 0.032518 24.898803 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002912 1.520357 24.693000 ( 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 -0.000289 3.103478 21.378598 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198251 4.678534 21.458685 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196044 3.159734 25.194403 ( 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 -0.001808 6.220832 21.450688 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198094 7.774593 21.473182 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.208999 6.215121 24.841887 ( 0.0000, 0.0000, 0.0000) 69 O 3.306131 6.366065 26.518509 ( 0.0000, 0.0000, 0.0000) 70 O 3.197875 3.172866 26.835190 ( 0.0000, 0.0000, 0.0000) 71 O 3.198421 -0.158816 26.576852 ( 0.0000, 0.0000, 0.0000) 72 O 1.951751 1.533883 24.754341 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007681 7.931435 24.695609 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004511 4.478771 24.715966 ( 0.0000, 0.0000, 0.0000) 75 O 0.669887 6.279654 27.107217 ( 0.0000, 0.0000, 0.0000) 76 H -0.086624 6.225758 27.727424 ( 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 10:12:10 -2.10 +inf -552.681876 3 1 iter: 2 10:13:06 -1.07 -1.96 -702.267120 33 1 iter: 3 10:14:02 -1.64 -1.05 -566.237707 36 1 iter: 4 10:14:59 -1.64 -1.57 -551.436810 4 1 iter: 5 10:15:55 -2.33 -2.39 -551.383054 4 1 iter: 6 10:16:51 -2.92 -2.42 -551.229950 3 1 iter: 7 10:17:47 -2.72 -2.63 -551.420797 3 1 iter: 8 10:18:43 -3.37 -2.32 -551.085265 3 1 iter: 9 10:19:40 -3.72 -3.11 -551.079693 3 1 iter: 10 10:20:36 -4.03 -3.29 -551.077733 3 1 iter: 11 10:21:32 -4.10 -3.39 -551.089905 2 1 iter: 12 10:22:28 -4.24 -3.08 -551.078499 3 1 iter: 13 10:23:25 -4.47 -3.43 -551.071400 3 1 iter: 14 10:24:21 -4.57 -3.12 -551.078975 3 1 iter: 15 10:25:17 -4.89 -3.41 -551.074904 3 1 iter: 16 10:26:13 -4.86 -3.66 -551.069968 3 1 iter: 17 10:27:10 -5.19 -3.51 -551.071814 2 1 iter: 18 10:28:06 -5.45 -3.87 -551.071129 2 1 iter: 19 10:29:02 -5.86 -3.72 -551.071119 2 1 iter: 20 10:29:58 -5.92 -3.84 -551.072476 2 1 iter: 21 10:30:54 -6.41 -4.14 -551.071969 2 1 iter: 22 10:31:51 -6.22 -4.15 -551.071574 2 1 iter: 23 10:32:47 -5.98 -4.00 -551.073946 2 1 iter: 24 10:33:43 -6.64 -4.00 -551.073110 2 1 iter: 25 10:34:39 -6.84 -4.41 -551.072836 2 1 iter: 26 10:35:36 -7.22 -4.58 -551.072797 2 1 iter: 27 10:36:32 -7.17 -4.69 -551.073090 2 1 iter: 28 10:37:28 -7.10 -4.47 -551.072632 2 1 iter: 29 10:38:24 -7.47 -4.81 -551.072855 2 1 Converged after 29 iterations. Dipole moment: (-55.214823, -41.008329, -0.315235) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +450.859785 Potential: -616.604066 External: +0.000000 XC: -410.565627 Entropy (-ST): -1.734489 Local: +26.104297 -------------------------- Free energy: -551.940100 Extrapolated: -551.072855 Dipole-layer corrected work functions: 5.685373, 6.641769 eV Fermi level: -6.16357 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.26976 0.49537 0 341 -6.24282 0.45892 0 342 -6.19740 0.38919 0 343 -6.11265 0.25025 1 340 -6.20949 0.40855 1 341 -6.19728 0.38900 1 342 -6.16386 0.33382 1 343 -6.13927 0.29304 No gap Forces in eV/Ang: 0 O 0.00177 0.06189 -0.34495 1 O 0.00102 0.00718 0.49089 2 O -0.46071 -0.00652 -0.65695 3 O 0.46096 -0.00653 -0.65612 4 O -0.00159 0.01899 -0.02050 5 O -0.00155 -0.06243 -0.01600 6 O -0.06043 0.00253 -0.01209 7 O 0.06091 0.00283 -0.01821 8 O 0.01745 0.10422 0.16407 9 O -0.00741 -0.03376 0.01684 10 O 0.03059 0.01289 -0.01371 11 O -0.02856 0.01143 -0.00939 12 O 0.00938 -0.07598 -0.06382 13 O -0.01221 0.00443 0.00383 14 O 0.00172 -0.04622 -0.35139 15 O 0.00195 0.00225 0.52132 16 O -0.45471 0.00796 -0.65780 17 O 0.45433 0.00699 -0.65696 18 O -0.00139 -0.02715 -0.01676 19 O 0.00008 0.03500 -0.00864 20 O -0.03425 -0.00232 -0.03884 21 O 0.03371 0.00078 -0.03814 22 O 0.01353 0.09695 0.28190 23 O -0.00090 0.00748 0.01094 24 O -0.03055 -0.00293 -0.07233 25 O 0.06382 -0.00010 -0.04304 26 O 0.02071 0.07356 -0.10778 27 O 0.02689 0.01120 -0.02440 28 O 0.00217 0.07605 0.06653 29 O 0.00080 -0.01232 -0.35379 30 O -0.00039 -0.00623 0.49510 31 O -0.45662 -0.00268 -0.66584 32 O 0.45646 -0.00210 -0.66565 33 O 0.00255 0.00457 -0.00618 34 O 0.00860 0.03339 0.48518 35 O 0.00867 0.00684 -0.07170 36 O -0.00894 0.00234 -0.07260 37 O 0.01330 0.01043 0.08014 38 O 0.00658 -0.01341 0.01054 39 O -0.01264 -0.00375 -0.00149 40 O 0.00291 0.00430 -0.00917 41 O 0.06766 -0.04852 0.54627 42 O 0.04284 -0.01669 -0.03931 43 O -0.07086 -0.07463 0.07022 44 O -0.00028 -0.00819 1.43400 45 O -0.00032 0.00011 1.40277 46 O -0.00049 0.00396 1.43803 47 Ru 0.00044 0.00211 1.64231 48 Ru -0.00088 0.04418 -2.38370 49 Ru -0.00291 -0.09590 0.32693 50 Ru -0.00061 0.00988 -0.49239 51 Ru 0.00312 0.00281 0.08939 52 Ru -0.00288 0.00957 -0.05336 53 Ru 0.00519 0.00615 -0.04046 54 Ru 0.00821 0.03442 -0.17549 55 Ru 0.00031 -0.00373 1.64117 56 Ru 0.00036 -0.05199 -2.37838 57 Ru -0.00556 0.03668 0.33117 58 Ru -0.00698 0.16787 -0.39348 59 Ru 0.00101 0.00327 0.17718 60 Ru -0.00246 -0.01390 -0.04851 61 Ti 0.00692 -0.06001 -0.00773 62 Ru 0.00108 0.00359 1.63568 63 Ru 0.00049 0.00996 -2.40124 64 Ru 0.00007 0.06476 0.33360 65 Ru -0.00622 -0.18084 -0.40402 66 Ru -0.00499 0.01474 0.13120 67 Ru 0.00049 0.01212 -0.03225 68 Ru 0.03132 0.00630 -0.00920 69 O 0.11458 -0.02564 -0.02448 70 O 0.03296 0.00564 -0.01342 71 O 0.00880 -0.02125 -0.03594 72 O 0.04984 0.00120 0.01943 73 Ti -0.01122 -0.09001 0.17188 74 Ti -0.00614 0.14617 0.24854 75 O -0.37185 -0.02181 -0.29953 76 H -0.01428 -0.01566 0.09639 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru O OTi O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196462 -0.006551 20.164815 ( 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 -0.001561 0.029194 23.329434 ( 0.0000, 0.0000, 0.0000) 9 O 3.194298 0.028315 22.733765 ( 0.0000, 0.0000, 0.0000) 10 O 1.235219 1.546724 21.376874 ( 0.0000, 0.0000, 0.0000) 11 O 5.159029 1.547063 21.376453 ( 0.0000, 0.0000, 0.0000) 12 O 0.000243 0.008726 25.885896 ( 0.0000, 0.0000, 0.0000) 13 O 4.437781 1.533889 24.755594 ( 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 3.196099 3.117419 20.177823 ( 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 0.000711 3.040631 23.337677 ( 0.0000, 0.0000, 0.0000) 23 O 3.196518 3.103476 22.553713 ( 0.0000, 0.0000, 0.0000) 24 O 1.234807 4.669343 21.408702 ( 0.0000, 0.0000, 0.0000) 25 O 5.159279 4.666702 21.403336 ( 0.0000, 0.0000, 0.0000) 26 O -0.000060 3.076459 25.883162 ( 0.0000, 0.0000, 0.0000) 27 O 4.461527 4.676561 24.694410 ( 0.0000, 0.0000, 0.0000) 28 O 1.944388 4.698902 24.722013 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197327 6.221145 20.166122 ( 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 -0.014184 6.222669 23.337926 ( 0.0000, 0.0000, 0.0000) 38 O 3.196859 6.214314 22.748925 ( 0.0000, 0.0000, 0.0000) 39 O 1.247017 7.772773 21.408821 ( 0.0000, 0.0000, 0.0000) 40 O 5.146594 7.776072 21.405434 ( 0.0000, 0.0000, 0.0000) 41 O -0.081629 6.248483 25.854736 ( 0.0000, 0.0000, 0.0000) 42 O 4.436844 7.792526 24.557637 ( 0.0000, 0.0000, 0.0000) 43 O 1.963582 7.766245 24.594020 ( 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 -0.000203 -0.002947 21.374935 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196535 1.543663 21.452057 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200474 0.032060 24.895847 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002405 1.521680 24.692151 ( 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 -0.000245 3.103374 21.383782 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198304 4.678122 21.457435 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196610 3.157233 25.194395 ( 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 -0.001852 6.221491 21.448404 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198251 7.774681 21.472134 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210927 6.214468 24.842644 ( 0.0000, 0.0000, 0.0000) 69 O 3.314881 6.366394 26.519741 ( 0.0000, 0.0000, 0.0000) 70 O 3.199869 3.172692 26.835240 ( 0.0000, 0.0000, 0.0000) 71 O 3.198870 -0.158010 26.574561 ( 0.0000, 0.0000, 0.0000) 72 O 1.953532 1.533502 24.753937 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007584 7.925371 24.706751 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004179 4.490225 24.732834 ( 0.0000, 0.0000, 0.0000) 75 O 0.667700 6.280763 27.119830 ( 0.0000, 0.0000, 0.0000) 76 H -0.094919 6.224082 27.730634 ( 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 10:40:32 -2.34 +inf -551.314136 3 1 iter: 2 10:41:28 -1.95 -2.35 -577.637568 3 1 iter: 3 10:42:25 -2.30 -1.40 -552.596984 3 1 iter: 4 10:43:21 -2.56 -2.10 -551.134513 3 1 iter: 5 10:44:17 -3.20 -2.98 -551.103024 3 1 iter: 6 10:45:13 -3.76 -3.17 -551.095897 3 1 iter: 7 10:46:09 -4.09 -3.40 -551.086347 3 1 iter: 8 10:47:05 -4.74 -3.38 -551.099899 3 1 iter: 9 10:48:01 -4.92 -3.24 -551.090622 2 1 iter: 10 10:48:58 -5.02 -3.62 -551.092972 2 1 iter: 11 10:49:54 -5.16 -3.50 -551.094318 2 1 iter: 12 10:50:50 -5.34 -3.40 -551.091730 3 1 iter: 13 10:51:47 -5.46 -3.65 -551.087972 3 1 iter: 14 10:52:43 -5.76 -4.00 -551.091141 2 1 iter: 15 10:53:39 -5.81 -3.74 -551.088067 2 1 iter: 16 10:54:35 -6.27 -4.13 -551.087855 2 1 iter: 17 10:55:31 -6.28 -4.09 -551.088445 2 1 iter: 18 10:56:27 -6.48 -4.23 -551.087979 2 1 iter: 19 10:57:24 -6.48 -4.12 -551.087930 2 1 iter: 20 10:58:20 -6.63 -4.23 -551.089432 2 1 iter: 21 10:59:17 -6.82 -4.20 -551.088663 2 1 iter: 22 11:00:13 -6.86 -4.55 -551.088185 2 1 iter: 23 11:01:09 -6.96 -4.41 -551.088987 2 1 iter: 24 11:02:05 -7.31 -4.38 -551.088786 2 1 iter: 25 11:03:01 -7.33 -4.71 -551.088755 2 1 iter: 26 11:03:57 -7.48 -4.72 -551.088714 2 1 Converged after 26 iterations. Dipole moment: (-54.332011, -41.438658, -0.311644) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +449.581142 Potential: -615.574222 External: +0.000000 XC: -410.341371 Entropy (-ST): -1.736993 Local: +26.114234 -------------------------- Free energy: -551.957210 Extrapolated: -551.088714 Dipole-layer corrected work functions: 5.685341, 6.630842 eV Fermi level: -6.15809 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.26467 0.49586 0 341 -6.23422 0.45442 0 342 -6.19247 0.39007 0 343 -6.10660 0.24935 1 340 -6.20422 0.40888 1 341 -6.19196 0.38924 1 342 -6.15895 0.33477 1 343 -6.13332 0.29225 No gap Forces in eV/Ang: 0 O 0.00169 0.06147 -0.34672 1 O 0.00107 0.00750 0.48949 2 O -0.46097 -0.00665 -0.65668 3 O 0.46129 -0.00664 -0.65584 4 O -0.00142 0.01442 -0.02778 5 O -0.00108 -0.05769 0.00150 6 O -0.05876 0.00235 -0.01378 7 O 0.05901 0.00260 -0.02040 8 O 0.02219 0.06385 0.16441 9 O -0.00884 -0.03203 0.02022 10 O 0.01927 0.02432 0.01356 11 O -0.01672 0.02316 0.01871 12 O 0.00742 -0.11707 -0.06604 13 O 0.01857 0.01037 0.00391 14 O 0.00165 -0.04514 -0.35148 15 O 0.00205 0.00235 0.51913 16 O -0.45512 0.00812 -0.65768 17 O 0.45468 0.00717 -0.65680 18 O -0.00077 -0.02038 -0.02058 19 O 0.00048 0.02504 0.02995 20 O -0.03437 -0.00300 -0.03844 21 O 0.03387 0.00025 -0.03762 22 O 0.01424 0.11848 0.20215 23 O -0.00048 0.00422 0.00102 24 O -0.04387 -0.00746 0.00275 25 O 0.04943 0.00092 0.03161 26 O 0.02053 0.08494 -0.07997 27 O -0.02020 0.03314 0.01263 28 O 0.00927 0.10208 0.10635 29 O 0.00092 -0.01298 -0.35562 30 O -0.00048 -0.00660 0.49305 31 O -0.45681 -0.00275 -0.66574 32 O 0.45663 -0.00218 -0.66554 33 O 0.00318 0.00825 -0.00617 34 O 0.00822 0.03865 0.47285 35 O 0.00847 0.00756 -0.07121 36 O -0.00881 0.00298 -0.07215 37 O 0.02050 0.00549 0.01712 38 O 0.00700 -0.01132 0.00595 39 O -0.01002 -0.00769 0.03007 40 O 0.00177 -0.00410 0.01645 41 O 0.11317 -0.05573 0.43995 42 O 0.02859 -0.02246 -0.02250 43 O -0.03904 -0.07454 0.08501 44 O -0.00030 -0.00796 1.43403 45 O -0.00030 0.00005 1.40330 46 O -0.00047 0.00369 1.43772 47 Ru 0.00043 0.00152 1.64221 48 Ru -0.00101 0.04366 -2.38314 49 Ru -0.00312 -0.09479 0.32686 50 Ru -0.00036 0.01480 -0.47708 51 Ru 0.00142 -0.00416 0.07522 52 Ru -0.00320 0.00410 -0.05442 53 Ru 0.00473 0.00313 -0.02970 54 Ru 0.00994 0.03038 -0.18495 55 Ru 0.00030 -0.00321 1.64051 56 Ru 0.00042 -0.05029 -2.37803 57 Ru -0.00585 0.03373 0.32885 58 Ru -0.00682 0.15597 -0.38423 59 Ru 0.00428 0.01447 0.12330 60 Ru 0.00133 -0.00732 -0.05203 61 Ti 0.00256 -0.02859 -0.00708 62 Ru 0.00103 0.00371 1.63581 63 Ru 0.00052 0.00899 -2.40083 64 Ru 0.00019 0.06577 0.33045 65 Ru -0.00591 -0.17370 -0.40045 66 Ru -0.00232 0.01161 0.19450 67 Ru -0.00300 0.00531 -0.03244 68 Ru 0.02495 0.00575 -0.02154 69 O 0.09515 -0.04217 -0.05415 70 O 0.03293 0.00440 -0.01542 71 O 0.01173 -0.04440 -0.03739 72 O 0.02107 0.01480 0.01861 73 Ti -0.01325 0.02141 0.07793 74 Ti 0.00188 0.06311 0.17382 75 O -0.44479 -0.02365 -0.30603 76 H 0.02915 -0.01281 0.22419 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru O OTi O Ti O O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196285 -0.005344 20.164145 ( 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 0.000065 0.032935 23.336209 ( 0.0000, 0.0000, 0.0000) 9 O 3.193732 0.026803 22.734039 ( 0.0000, 0.0000, 0.0000) 10 O 1.236219 1.546841 21.376608 ( 0.0000, 0.0000, 0.0000) 11 O 5.158205 1.547164 21.376514 ( 0.0000, 0.0000, 0.0000) 12 O 0.000922 0.009842 25.885982 ( 0.0000, 0.0000, 0.0000) 13 O 4.437301 1.533913 24.754727 ( 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 3.195916 3.115640 20.177279 ( 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 0.001877 3.043147 23.348317 ( 0.0000, 0.0000, 0.0000) 23 O 3.196381 3.104359 22.554052 ( 0.0000, 0.0000, 0.0000) 24 O 1.233782 4.669484 21.402694 ( 0.0000, 0.0000, 0.0000) 25 O 5.161041 4.666669 21.397644 ( 0.0000, 0.0000, 0.0000) 26 O 0.001843 3.079027 25.882852 ( 0.0000, 0.0000, 0.0000) 27 O 4.463496 4.674624 24.690067 ( 0.0000, 0.0000, 0.0000) 28 O 1.945065 4.702003 24.724130 ( 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 3.197524 6.221284 20.165353 ( 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 -0.013876 6.223649 23.343921 ( 0.0000, 0.0000, 0.0000) 38 O 3.197085 6.213382 22.747386 ( 0.0000, 0.0000, 0.0000) 39 O 1.246843 7.773720 21.406142 ( 0.0000, 0.0000, 0.0000) 40 O 5.146510 7.777772 21.401944 ( 0.0000, 0.0000, 0.0000) 41 O -0.104696 6.253152 25.883144 ( 0.0000, 0.0000, 0.0000) 42 O 4.440044 7.791008 24.552276 ( 0.0000, 0.0000, 0.0000) 43 O 1.960751 7.759494 24.598158 ( 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 -0.000016 -0.002490 21.379741 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196370 1.544246 21.450459 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201253 0.031482 24.891599 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001532 1.523844 24.687355 ( 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 -0.000072 3.103537 21.392879 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198437 4.677491 21.454751 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.197362 3.153696 25.194160 ( 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 6.222541 21.449531 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198352 7.774876 21.470130 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.213790 6.213811 24.842959 ( 0.0000, 0.0000, 0.0000) 69 O 3.327082 6.365780 26.520335 ( 0.0000, 0.0000, 0.0000) 70 O 3.203030 3.172581 26.834984 ( 0.0000, 0.0000, 0.0000) 71 O 3.199702 -0.158101 26.570998 ( 0.0000, 0.0000, 0.0000) 72 O 1.956106 1.533387 24.753818 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007058 7.917745 24.722764 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003761 4.507070 24.758310 ( 0.0000, 0.0000, 0.0000) 75 O 0.661086 6.281446 27.133770 ( 0.0000, 0.0000, 0.0000) 76 H -0.103407 6.221716 27.738415 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:06:06 -2.03 +inf -551.257963 3 1 iter: 2 11:07:02 -2.04 -2.41 -569.792238 3 1 iter: 3 11:07:59 -2.34 -1.50 -551.442250 3 1 iter: 4 11:08:55 -2.92 -2.42 -551.133152 3 1 iter: 5 11:09:51 -3.45 -2.95 -551.112004 2 1 iter: 6 11:10:48 -3.85 -3.29 -551.104097 3 1 iter: 7 11:11:44 -4.37 -3.28 -551.104331 3 1 iter: 8 11:12:40 -4.59 -3.42 -551.105021 3 1 iter: 9 11:13:37 -4.62 -3.50 -551.104412 2 1 iter: 10 11:14:33 -4.90 -3.59 -551.104091 3 1 iter: 11 11:15:30 -4.95 -3.68 -551.134109 2 1 iter: 12 11:16:26 -5.09 -2.99 -551.106829 3 1 iter: 13 11:17:22 -5.29 -3.47 -551.108234 3 1 iter: 14 11:18:19 -5.57 -3.63 -551.106473 3 1 iter: 15 11:19:15 -5.76 -3.78 -551.106823 2 1 iter: 16 11:20:12 -5.91 -3.78 -551.104667 2 1 iter: 17 11:21:08 -6.10 -4.18 -551.105347 2 1 iter: 18 11:22:05 -5.99 -4.04 -551.104259 2 1 iter: 19 11:23:01 -6.62 -4.41 -551.104528 2 1 iter: 20 11:23:58 -6.65 -4.41 -551.104382 1 1 iter: 21 11:24:54 -6.87 -4.40 -551.105223 2 1 iter: 22 11:25:50 -6.68 -4.16 -551.103718 2 1 iter: 23 11:26:47 -6.98 -4.30 -551.104185 2 1 iter: 24 11:27:43 -7.13 -4.69 -551.104297 2 1 iter: 25 11:28:40 -7.44 -4.74 -551.104017 2 1 Converged after 25 iterations. Dipole moment: (-53.233193, -41.790395, -0.305411) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +448.599733 Potential: -614.750980 External: +0.000000 XC: -410.190568 Entropy (-ST): -1.741784 Local: +26.108691 -------------------------- Free energy: -551.974909 Extrapolated: -551.104017 Dipole-layer corrected work functions: 5.686232, 6.612823 eV Fermi level: -6.14953 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.25621 0.49600 0 341 -6.22182 0.44883 0 342 -6.18449 0.39102 0 343 -6.09620 0.24651 1 340 -6.19602 0.40945 1 341 -6.18400 0.39022 1 342 -6.15193 0.33734 1 343 -6.12551 0.29350 No gap Forces in eV/Ang: 0 O 0.00152 0.06155 -0.35175 1 O 0.00111 0.00841 0.48722 2 O -0.46168 -0.00680 -0.65703 3 O 0.46213 -0.00678 -0.65620 4 O -0.00131 0.00459 -0.03017 5 O -0.00032 -0.04964 0.03300 6 O -0.05573 0.00214 -0.01847 7 O 0.05566 0.00239 -0.02582 8 O 0.02534 -0.00233 0.06615 9 O -0.01253 -0.02797 0.02638 10 O -0.00195 0.03270 0.05605 11 O 0.00554 0.03166 0.06351 12 O 0.00667 -0.13488 -0.04644 13 O 0.05704 0.01749 -0.00299 14 O 0.00151 -0.04454 -0.35390 15 O 0.00220 0.00241 0.51584 16 O -0.45599 0.00805 -0.65820 17 O 0.45548 0.00713 -0.65726 18 O -0.00089 -0.01000 -0.02138 19 O 0.00082 0.01072 0.08084 20 O -0.03393 -0.00390 -0.03972 21 O 0.03347 -0.00049 -0.03886 22 O 0.01601 0.10199 0.05933 23 O -0.00086 0.00189 -0.01759 24 O -0.01888 -0.00576 0.09565 25 O -0.00024 0.00124 0.10543 26 O 0.02198 0.08770 -0.02300 27 O -0.06795 0.04063 0.03692 28 O 0.01281 0.11801 0.13348 29 O 0.00108 -0.01368 -0.35949 30 O -0.00062 -0.00742 0.49013 31 O -0.45730 -0.00258 -0.66640 32 O 0.45709 -0.00205 -0.66620 33 O 0.00349 0.01215 -0.00925 34 O 0.00729 0.04579 0.47513 35 O 0.00875 0.00853 -0.07290 36 O -0.00916 0.00384 -0.07379 37 O 0.04495 -0.00207 -0.00597 38 O 0.00471 -0.00970 -0.01445 39 O -0.00735 -0.00723 0.06695 40 O 0.00279 -0.00708 0.05420 41 O 0.14353 -0.09550 0.23997 42 O 0.00033 -0.02056 0.00119 43 O 0.00039 -0.06267 0.09162 44 O -0.00031 -0.00700 1.43092 45 O -0.00029 -0.00056 1.40070 46 O -0.00043 0.00318 1.43431 47 Ru 0.00043 0.00153 1.64404 48 Ru -0.00118 0.04307 -2.38817 49 Ru -0.00326 -0.09233 0.31803 50 Ru -0.00011 0.02287 -0.45006 51 Ru -0.00148 -0.00466 0.03043 52 Ru -0.00232 -0.00043 -0.04370 53 Ru 0.00731 -0.00768 -0.02143 54 Ru 0.01324 0.02648 -0.14130 55 Ru 0.00029 -0.00321 1.64167 56 Ru 0.00050 -0.04868 -2.38205 57 Ru -0.00625 0.02763 0.31713 58 Ru -0.00640 0.14441 -0.36353 59 Ru 0.00422 0.02410 0.01921 60 Ru 0.00332 -0.00134 -0.04257 61 Ti -0.00449 0.02493 -0.01338 62 Ru 0.00096 0.00373 1.63735 63 Ru 0.00053 0.00825 -2.40500 64 Ru 0.00055 0.06822 0.31975 65 Ru -0.00547 -0.16999 -0.38752 66 Ru 0.00078 -0.00007 0.19948 67 Ru -0.00611 -0.00520 -0.02584 68 Ru 0.00352 0.00749 -0.03745 69 O 0.06705 -0.05526 -0.07274 70 O 0.03818 0.00047 -0.01820 71 O 0.01769 -0.06838 -0.04415 72 O -0.02428 0.02854 0.00976 73 Ti -0.00272 0.14740 0.03332 74 Ti 0.00544 -0.00840 0.07476 75 O -0.41349 -0.01019 -0.23339 76 H 0.03404 -0.01269 0.38909 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru O OTi O Ti O O O O Ru O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196128 -0.004380 20.163105 ( 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 0.001735 0.035563 23.342106 ( 0.0000, 0.0000, 0.0000) 9 O 3.193066 0.025160 22.734760 ( 0.0000, 0.0000, 0.0000) 10 O 1.236889 1.547527 21.377515 ( 0.0000, 0.0000, 0.0000) 11 O 5.157735 1.547816 21.377813 ( 0.0000, 0.0000, 0.0000) 12 O 0.001562 0.008183 25.885312 ( 0.0000, 0.0000, 0.0000) 13 O 4.438036 1.534270 24.754002 ( 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 3.195759 3.114142 20.176489 ( 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 0.003046 3.046807 23.357151 ( 0.0000, 0.0000, 0.0000) 23 O 3.196260 3.105057 22.553948 ( 0.0000, 0.0000, 0.0000) 24 O 1.232852 4.669513 21.400065 ( 0.0000, 0.0000, 0.0000) 25 O 5.162175 4.666663 21.395335 ( 0.0000, 0.0000, 0.0000) 26 O 0.003677 3.082613 25.882330 ( 0.0000, 0.0000, 0.0000) 27 O 4.463738 4.673877 24.687486 ( 0.0000, 0.0000, 0.0000) 28 O 1.945754 4.706480 24.728166 ( 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 3.197734 6.221615 20.164595 ( 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 -0.012737 6.224332 23.348471 ( 0.0000, 0.0000, 0.0000) 38 O 3.197331 6.212503 22.745928 ( 0.0000, 0.0000, 0.0000) 39 O 1.246571 7.774308 21.405414 ( 0.0000, 0.0000, 0.0000) 40 O 5.146514 7.778929 21.400415 ( 0.0000, 0.0000, 0.0000) 41 O -0.123102 6.254669 25.904047 ( 0.0000, 0.0000, 0.0000) 42 O 4.442404 7.789518 24.548357 ( 0.0000, 0.0000, 0.0000) 43 O 1.958643 7.753337 24.602933 ( 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 0.000091 -0.002212 21.383758 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196210 1.544674 21.448497 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201983 0.030921 24.887969 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000633 1.525958 24.681271 ( 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 0.000119 3.104097 21.399815 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198589 4.676996 21.452014 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.197827 3.151587 25.193678 ( 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 -0.001948 6.223286 21.453865 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198316 7.774911 21.468184 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.215931 6.213495 24.842315 ( 0.0000, 0.0000, 0.0000) 69 O 3.337381 6.364309 26.519582 ( 0.0000, 0.0000, 0.0000) 70 O 3.206120 3.172500 26.834478 ( 0.0000, 0.0000, 0.0000) 71 O 3.200664 -0.159460 26.567545 ( 0.0000, 0.0000, 0.0000) 72 O 1.957510 1.533839 24.753887 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006635 7.915164 24.735276 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003499 4.519223 24.778322 ( 0.0000, 0.0000, 0.0000) 75 O 0.652591 6.281899 27.144478 ( 0.0000, 0.0000, 0.0000) 76 H -0.109024 6.219703 27.751980 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:30:48 -2.20 +inf -551.656302 3 1 iter: 2 11:31:44 -1.80 -2.28 -591.134659 27 1 iter: 3 11:32:40 -2.05 -1.39 -551.403958 34 1 iter: 4 11:33:37 -2.63 -2.50 -551.143142 3 1 iter: 5 11:34:33 -3.38 -3.04 -551.127258 3 1 iter: 6 11:35:29 -3.79 -3.13 -551.118092 3 1 iter: 7 11:36:26 -4.17 -3.25 -551.111552 3 1 iter: 8 11:37:22 -4.35 -3.19 -551.116193 2 1 iter: 9 11:38:18 -4.79 -3.42 -551.112110 2 1 iter: 10 11:39:14 -4.65 -3.37 -551.119095 3 1 iter: 11 11:40:10 -5.07 -3.39 -551.115772 3 1 iter: 12 11:41:06 -5.08 -3.51 -551.121462 2 1 iter: 13 11:42:02 -5.22 -3.39 -551.111976 3 1 iter: 14 11:42:59 -5.45 -3.68 -551.117371 2 1 iter: 15 11:43:55 -5.72 -3.62 -551.113591 2 1 iter: 16 11:44:51 -6.23 -4.10 -551.114301 2 1 iter: 17 11:45:47 -6.36 -4.19 -551.113900 2 1 iter: 18 11:46:43 -6.61 -4.25 -551.114220 2 1 iter: 19 11:47:40 -6.70 -4.31 -551.113484 2 1 iter: 20 11:48:36 -6.82 -4.35 -551.114242 2 1 iter: 21 11:49:32 -6.94 -4.31 -551.113602 2 1 iter: 22 11:50:28 -7.00 -4.50 -551.113922 2 1 iter: 23 11:51:24 -7.04 -4.59 -551.113720 2 1 iter: 24 11:52:20 -7.32 -4.65 -551.113851 2 1 iter: 25 11:53:17 -7.47 -4.70 -551.113611 2 1 Converged after 25 iterations. Dipole moment: (-52.602925, -41.712388, -0.300655) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +448.179435 Potential: -614.372310 External: +0.000000 XC: -410.146683 Entropy (-ST): -1.744023 Local: +26.097958 -------------------------- Free energy: -551.985623 Extrapolated: -551.113611 Dipole-layer corrected work functions: 5.685825, 6.597987 eV Fermi level: -6.14191 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.24918 0.49675 0 341 -6.21130 0.44455 0 342 -6.17751 0.39206 0 343 -6.08666 0.24352 1 340 -6.18951 0.41121 1 341 -6.17680 0.39090 1 342 -6.14651 0.34101 1 343 -6.11864 0.29473 No gap Forces in eV/Ang: 0 O 0.00142 0.06360 -0.35417 1 O 0.00116 0.00893 0.48456 2 O -0.46122 -0.00689 -0.65694 3 O 0.46180 -0.00685 -0.65612 4 O 0.00001 -0.00857 -0.01992 5 O 0.00011 -0.04246 0.07075 6 O -0.05371 0.00185 -0.02175 7 O 0.05331 0.00224 -0.02983 8 O 0.01790 -0.06696 -0.03849 9 O -0.01225 -0.01093 0.00739 10 O -0.02583 0.03113 0.07921 11 O 0.02639 0.02923 0.08748 12 O 0.00198 -0.08487 -0.00456 13 O 0.07719 0.01191 -0.01215 14 O 0.00139 -0.04535 -0.35530 15 O 0.00232 0.00284 0.51270 16 O -0.45559 0.00798 -0.65818 17 O 0.45501 0.00709 -0.65716 18 O -0.00111 0.00979 -0.02039 19 O 0.00085 0.00115 0.13654 20 O -0.03400 -0.00443 -0.03985 21 O 0.03354 -0.00088 -0.03903 22 O 0.02044 0.12046 -0.05941 23 O -0.00177 -0.00567 -0.03340 24 O 0.01496 0.00074 0.14748 25 O -0.03660 0.00848 0.15150 26 O 0.01607 0.05602 0.03249 27 O -0.08435 0.03379 0.05167 28 O -0.00039 0.08980 0.13699 29 O 0.00120 -0.01463 -0.35993 30 O -0.00080 -0.00826 0.48744 31 O -0.45667 -0.00245 -0.66652 32 O 0.45645 -0.00195 -0.66632 33 O 0.00213 0.00876 -0.00819 34 O 0.00575 0.05003 0.49551 35 O 0.00904 0.00921 -0.07379 36 O -0.00946 0.00433 -0.07454 37 O 0.06440 -0.01970 -0.02137 38 O -0.00081 -0.00422 -0.03927 39 O -0.00323 -0.00772 0.09287 40 O 0.00418 -0.01578 0.08983 41 O 0.14896 -0.06554 0.11842 42 O -0.03229 0.00085 0.02981 43 O 0.02038 0.00771 0.07692 44 O -0.00032 -0.00644 1.43146 45 O -0.00030 -0.00086 1.40150 46 O -0.00040 0.00283 1.43451 47 Ru 0.00043 0.00149 1.64651 48 Ru -0.00136 0.04272 -2.38553 49 Ru -0.00325 -0.09105 0.30896 50 Ru 0.00017 0.02728 -0.42612 51 Ru -0.00257 -0.00214 0.00216 52 Ru -0.00099 -0.01035 -0.00781 53 Ru 0.01201 -0.02090 -0.02686 54 Ru 0.01691 0.04174 -0.07265 55 Ru 0.00027 -0.00317 1.64396 56 Ru 0.00057 -0.04751 -2.37873 57 Ru -0.00654 0.02251 0.30662 58 Ru -0.00587 0.14427 -0.34344 59 Ru 0.00189 0.02599 -0.02717 60 Ru 0.00238 0.00390 -0.01779 61 Ti -0.00920 0.07384 -0.01285 62 Ru 0.00088 0.00374 1.63898 63 Ru 0.00052 0.00758 -2.40205 64 Ru 0.00097 0.07126 0.31058 65 Ru -0.00502 -0.17465 -0.37058 66 Ru 0.00252 -0.00551 0.17221 67 Ru -0.00755 -0.00796 -0.01264 68 Ru -0.00228 0.00899 -0.00962 69 O 0.03290 -0.05276 -0.09298 70 O 0.02954 -0.00237 -0.02298 71 O 0.01830 -0.07612 -0.04183 72 O -0.06280 0.02367 -0.00237 73 Ti 0.00401 0.17032 0.01539 74 Ti 0.00039 -0.11017 -0.07687 75 O -0.38056 -0.00435 -0.18067 76 H 0.06370 -0.01570 0.44453 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru O OTi O O O O O Ti Ru O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196041 -0.003916 20.161806 ( 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 0.003161 0.036776 23.346013 ( 0.0000, 0.0000, 0.0000) 9 O 3.192375 0.023683 22.735546 ( 0.0000, 0.0000, 0.0000) 10 O 1.237006 1.548843 21.379700 ( 0.0000, 0.0000, 0.0000) 11 O 5.157755 1.549055 21.380428 ( 0.0000, 0.0000, 0.0000) 12 O 0.002000 0.003836 25.883787 ( 0.0000, 0.0000, 0.0000) 13 O 4.440095 1.534812 24.753509 ( 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 3.195654 3.113367 20.175382 ( 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 0.004202 3.052529 23.363164 ( 0.0000, 0.0000, 0.0000) 23 O 3.196159 3.105303 22.553206 ( 0.0000, 0.0000, 0.0000) 24 O 1.232280 4.669483 21.401980 ( 0.0000, 0.0000, 0.0000) 25 O 5.162570 4.666864 21.397839 ( 0.0000, 0.0000, 0.0000) 26 O 0.005137 3.086734 25.881138 ( 0.0000, 0.0000, 0.0000) 27 O 4.461929 4.674764 24.687626 ( 0.0000, 0.0000, 0.0000) 28 O 1.946077 4.711847 24.734342 ( 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 3.197917 6.222056 20.163995 ( 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 -0.010453 6.224273 23.351240 ( 0.0000, 0.0000, 0.0000) 38 O 3.197522 6.211838 22.744524 ( 0.0000, 0.0000, 0.0000) 39 O 1.246191 7.774251 21.407533 ( 0.0000, 0.0000, 0.0000) 40 O 5.146672 7.779014 21.401988 ( 0.0000, 0.0000, 0.0000) 41 O -0.134322 6.252796 25.913925 ( 0.0000, 0.0000, 0.0000) 42 O 4.443301 7.788575 24.547041 ( 0.0000, 0.0000, 0.0000) 43 O 1.957286 7.749788 24.607905 ( 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 0.000106 -0.002110 21.386895 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196076 1.544722 21.446595 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202621 0.030334 24.885275 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000265 1.528220 24.674165 ( 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 0.000276 3.105015 21.404539 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198696 4.676705 21.449678 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.197881 3.151668 25.192960 ( 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 -0.001960 6.223655 21.461965 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198103 7.774891 21.466580 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.217138 6.213746 24.841216 ( 0.0000, 0.0000, 0.0000) 69 O 3.343610 6.361923 26.516893 ( 0.0000, 0.0000, 0.0000) 70 O 3.208581 3.172514 26.833559 ( 0.0000, 0.0000, 0.0000) 71 O 3.201648 -0.162338 26.564717 ( 0.0000, 0.0000, 0.0000) 72 O 1.957268 1.534703 24.754195 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006271 7.917373 24.742929 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003271 4.523830 24.788308 ( 0.0000, 0.0000, 0.0000) 75 O 0.642319 6.281605 27.148192 ( 0.0000, 0.0000, 0.0000) 76 H -0.108884 6.218303 27.769918 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:55:25 -2.42 +inf -551.747813 3 1 iter: 2 11:56:21 -1.77 -2.27 -592.484185 35 1 iter: 3 11:57:17 -2.01 -1.38 -551.487305 37 1 iter: 4 11:58:13 -2.57 -2.46 -551.175332 4 1 iter: 5 11:59:10 -3.36 -2.96 -551.152399 3 1 iter: 6 12:00:06 -3.79 -3.06 -551.133264 2 1 iter: 7 12:01:02 -4.12 -3.25 -551.126401 3 1 iter: 8 12:01:58 -4.32 -3.20 -551.131779 2 1 iter: 9 12:02:54 -4.71 -3.45 -551.126526 3 1 iter: 10 12:03:50 -4.56 -3.23 -551.131781 3 1 iter: 11 12:04:47 -4.90 -3.46 -551.128890 3 1 iter: 12 12:05:43 -5.10 -3.70 -551.133111 2 1 iter: 13 12:06:39 -5.28 -3.44 -551.126889 2 1 iter: 14 12:07:35 -5.60 -3.77 -551.128428 3 1 iter: 15 12:08:31 -5.82 -3.83 -551.128653 2 1 iter: 16 12:09:27 -6.04 -4.09 -551.127937 2 1 iter: 17 12:10:23 -6.32 -4.23 -551.127950 2 1 iter: 18 12:11:20 -6.45 -4.31 -551.129026 2 1 iter: 19 12:12:16 -6.75 -4.03 -551.127931 2 1 iter: 20 12:13:12 -6.98 -4.37 -551.128160 2 1 iter: 21 12:14:08 -7.15 -4.25 -551.128094 2 1 iter: 22 12:15:05 -7.17 -4.43 -551.128163 2 1 iter: 23 12:16:01 -7.18 -4.37 -551.127810 2 1 iter: 24 12:16:57 -7.40 -4.65 -551.128158 2 1 Converged after 24 iterations. Dipole moment: (-52.521421, -41.175659, -0.297777) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +448.754828 Potential: -614.802383 External: +0.000000 XC: -410.293194 Entropy (-ST): -1.743248 Local: +26.084215 -------------------------- Free energy: -551.999782 Extrapolated: -551.128158 Dipole-layer corrected work functions: 5.684803, 6.588233 eV Fermi level: -6.13652 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.24453 0.49768 0 341 -6.20484 0.44298 0 342 -6.17271 0.39300 0 343 -6.07949 0.24078 1 340 -6.18568 0.41367 1 341 -6.17175 0.39145 1 342 -6.14314 0.34437 1 343 -6.11382 0.29566 Gap: 0.021 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00131 0.06485 -0.35648 1 O 0.00118 0.00832 0.48146 2 O -0.46099 -0.00712 -0.65675 3 O 0.46170 -0.00708 -0.65596 4 O 0.00146 -0.01580 0.00351 5 O 0.00018 -0.03628 0.10189 6 O -0.05207 0.00151 -0.02402 7 O 0.05147 0.00203 -0.03275 8 O 0.00902 -0.07082 -0.12322 9 O -0.01112 0.00429 -0.00724 10 O -0.03966 0.01384 0.07987 11 O 0.03761 0.01119 0.08779 12 O -0.00122 0.04575 0.06436 13 O 0.05957 0.00096 -0.02124 14 O 0.00128 -0.04560 -0.35718 15 O 0.00242 0.00400 0.50977 16 O -0.45534 0.00824 -0.65784 17 O 0.45472 0.00740 -0.65675 18 O -0.00075 0.02085 -0.01259 19 O 0.00023 -0.00169 0.17153 20 O -0.03381 -0.00436 -0.04032 21 O 0.03330 -0.00074 -0.03969 22 O 0.02514 0.07519 -0.16359 23 O -0.00322 -0.00970 -0.03117 24 O 0.02966 0.00814 0.14131 25 O -0.03999 0.01094 0.14813 26 O 0.00799 0.00370 0.09128 27 O -0.04681 0.00767 0.01779 28 O -0.01071 0.03686 0.11519 29 O 0.00133 -0.01507 -0.36136 30 O -0.00096 -0.00869 0.48419 31 O -0.45631 -0.00252 -0.66631 32 O 0.45608 -0.00207 -0.66610 33 O 0.00017 0.00056 -0.00497 34 O 0.00414 0.05040 0.54527 35 O 0.00983 0.00945 -0.07578 36 O -0.01020 0.00443 -0.07633 37 O 0.05733 -0.02890 0.01047 38 O -0.00660 -0.00034 -0.05914 39 O -0.00166 -0.00192 0.09462 40 O 0.00744 -0.01008 0.09877 41 O 0.07594 -0.01536 0.03938 42 O -0.03836 0.01444 0.01495 43 O 0.02767 0.03249 0.05283 44 O -0.00031 -0.00686 1.43687 45 O -0.00033 -0.00040 1.40669 46 O -0.00038 0.00279 1.43953 47 Ru 0.00043 0.00097 1.64899 48 Ru -0.00151 0.04241 -2.37953 49 Ru -0.00309 -0.09042 0.29659 50 Ru 0.00039 0.02934 -0.40823 51 Ru -0.00284 0.00129 -0.02631 52 Ru -0.00007 -0.01986 0.02601 53 Ru 0.01285 -0.00576 -0.02656 54 Ru 0.01719 0.04575 0.03402 55 Ru 0.00023 -0.00276 1.64680 56 Ru 0.00061 -0.04631 -2.37279 57 Ru -0.00677 0.01872 0.29502 58 Ru -0.00516 0.15228 -0.32377 59 Ru -0.00203 0.02594 -0.06569 60 Ru -0.00163 0.00847 0.01047 61 Ti -0.01383 0.08058 -0.01885 62 Ru 0.00081 0.00383 1.64083 63 Ru 0.00050 0.00671 -2.39664 64 Ru 0.00140 0.07409 0.30122 65 Ru -0.00457 -0.18571 -0.35227 66 Ru 0.00460 -0.01188 0.07205 67 Ru -0.00602 -0.00612 0.00297 68 Ru -0.02008 0.01800 -0.01118 69 O 0.02389 -0.03286 -0.03096 70 O 0.02483 -0.00464 -0.01601 71 O 0.01349 -0.05113 -0.03209 72 O -0.05849 0.00798 -0.01578 73 Ti 0.00302 0.09685 0.00267 74 Ti -0.00931 -0.11683 -0.13244 75 O -0.28830 0.00051 -0.06380 76 H 0.05807 -0.01234 0.34914 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O OTi O O O O Ti Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195970 -0.003751 20.160638 ( 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 0.004875 0.035529 23.347942 ( 0.0000, 0.0000, 0.0000) 9 O 3.191364 0.022212 22.736361 ( 0.0000, 0.0000, 0.0000) 10 O 1.236104 1.550450 21.383974 ( 0.0000, 0.0000, 0.0000) 11 O 5.158763 1.550516 21.385343 ( 0.0000, 0.0000, 0.0000) 12 O 0.002521 0.000653 25.884492 ( 0.0000, 0.0000, 0.0000) 13 O 4.443792 1.535489 24.752414 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195516 3.112954 20.174013 ( 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 0.006063 3.060724 23.365994 ( 0.0000, 0.0000, 0.0000) 23 O 3.195969 3.105416 22.551857 ( 0.0000, 0.0000, 0.0000) 24 O 1.232333 4.669615 21.406727 ( 0.0000, 0.0000, 0.0000) 25 O 5.162234 4.667257 21.403444 ( 0.0000, 0.0000, 0.0000) 26 O 0.006913 3.091405 25.883121 ( 0.0000, 0.0000, 0.0000) 27 O 4.459402 4.675550 24.687661 ( 0.0000, 0.0000, 0.0000) 28 O 1.946140 4.718398 24.743731 ( 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 3.198115 6.222537 20.163209 ( 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 -0.006946 6.223690 23.353207 ( 0.0000, 0.0000, 0.0000) 38 O 3.197573 6.211100 22.741809 ( 0.0000, 0.0000, 0.0000) 39 O 1.245750 7.774320 21.411728 ( 0.0000, 0.0000, 0.0000) 40 O 5.146984 7.779121 21.405652 ( 0.0000, 0.0000, 0.0000) 41 O -0.146960 6.250501 25.922307 ( 0.0000, 0.0000, 0.0000) 42 O 4.443386 7.787839 24.545502 ( 0.0000, 0.0000, 0.0000) 43 O 1.956588 7.746148 24.614609 ( 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 0.000067 -0.002113 21.389035 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195924 1.544328 21.445266 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203645 0.029832 24.881520 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001613 1.531855 24.667368 ( 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 0.000393 3.106764 21.407316 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198762 4.676635 21.447437 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.197598 3.153442 25.191787 ( 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 -0.001886 6.223773 21.472501 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197765 7.774666 21.464938 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.218038 6.214387 24.839404 ( 0.0000, 0.0000, 0.0000) 69 O 3.352396 6.358757 26.513478 ( 0.0000, 0.0000, 0.0000) 70 O 3.211979 3.172361 26.832331 ( 0.0000, 0.0000, 0.0000) 71 O 3.203019 -0.166437 26.560787 ( 0.0000, 0.0000, 0.0000) 72 O 1.955645 1.535859 24.754066 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005999 7.924177 24.749234 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002859 4.523633 24.794685 ( 0.0000, 0.0000, 0.0000) 75 O 0.626223 6.281915 27.157651 ( 0.0000, 0.0000, 0.0000) 76 H -0.109081 6.216453 27.800903 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:19:05 -2.31 +inf -551.260535 3 1 iter: 2 12:20:01 -2.41 -2.55 -558.303500 4 1 iter: 3 12:20:57 -2.64 -1.71 -551.166377 3 1 iter: 4 12:21:54 -3.51 -2.80 -551.208301 3 1 iter: 5 12:22:50 -4.09 -2.82 -551.157985 3 1 iter: 6 12:23:46 -4.31 -3.12 -551.145871 2 1 iter: 7 12:24:48 -4.71 -3.38 -551.145178 3 1 iter: 8 12:25:44 -4.77 -3.42 -551.142741 3 1 iter: 9 12:26:40 -4.80 -3.51 -551.143347 2 1 iter: 10 12:27:36 -5.04 -3.32 -551.144649 3 1 iter: 11 12:28:32 -5.24 -3.60 -551.153677 3 1 iter: 12 12:29:28 -5.18 -3.26 -551.142013 3 1 iter: 13 12:30:24 -5.42 -3.48 -551.145534 2 1 iter: 14 12:31:20 -5.66 -3.91 -551.144314 3 1 iter: 15 12:32:17 -5.89 -4.02 -551.146062 2 1 iter: 16 12:33:13 -6.05 -3.86 -551.145511 2 1 iter: 17 12:34:09 -6.08 -4.06 -551.146430 2 1 iter: 18 12:35:05 -6.26 -3.83 -551.144234 2 1 iter: 19 12:36:01 -6.59 -4.23 -551.144925 2 1 iter: 20 12:36:57 -6.59 -4.27 -551.144211 2 1 iter: 21 12:37:54 -7.10 -4.42 -551.144832 2 1 iter: 22 12:38:50 -6.86 -4.36 -551.143846 2 1 iter: 23 12:39:46 -7.24 -4.21 -551.144480 2 1 iter: 24 12:40:42 -7.20 -4.47 -551.144122 2 1 iter: 25 12:41:39 -7.33 -4.53 -551.144248 2 1 iter: 26 12:42:35 -7.55 -4.77 -551.144346 2 1 Converged after 26 iterations. Dipole moment: (-52.615943, -40.456811, -0.296154) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +449.213342 Potential: -615.171643 External: +0.000000 XC: -410.385636 Entropy (-ST): -1.742842 Local: +26.071011 -------------------------- Free energy: -552.015767 Extrapolated: -551.144346 Dipole-layer corrected work functions: 5.685795, 6.584301 eV Fermi level: -6.13505 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.24244 0.49689 0 341 -6.20417 0.44415 0 342 -6.17077 0.39225 0 343 -6.07605 0.23776 1 340 -6.18589 0.41629 1 341 -6.17179 0.39389 1 342 -6.14330 0.34708 1 343 -6.11274 0.29630 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00113 0.06681 -0.35889 1 O 0.00115 0.00768 0.47965 2 O -0.46092 -0.00728 -0.65750 3 O 0.46181 -0.00723 -0.65675 4 O 0.00219 -0.01886 0.01912 5 O -0.00017 -0.03242 0.11789 6 O -0.05099 0.00104 -0.02558 7 O 0.05017 0.00169 -0.03517 8 O 0.00354 -0.03088 -0.13723 9 O -0.01123 0.00695 -0.00252 10 O -0.03419 -0.00368 0.06129 11 O 0.03098 -0.00704 0.07265 12 O -0.00401 0.12341 0.10164 13 O 0.03245 -0.00113 -0.02652 14 O 0.00108 -0.04677 -0.35933 15 O 0.00256 0.00490 0.50811 16 O -0.45533 0.00803 -0.65844 17 O 0.45469 0.00723 -0.65726 18 O 0.00026 0.02097 -0.00571 19 O -0.00110 0.00122 0.18604 20 O -0.03277 -0.00421 -0.04097 21 O 0.03216 -0.00053 -0.04053 22 O 0.02405 0.03613 -0.16338 23 O -0.00414 -0.01276 -0.02362 24 O 0.02803 0.01359 0.09410 25 O -0.02128 0.01674 0.11264 26 O 0.00129 -0.01954 0.10661 27 O -0.00218 -0.01191 -0.02590 28 O -0.01617 0.00125 0.10290 29 O 0.00144 -0.01511 -0.36086 30 O -0.00122 -0.00895 0.48247 31 O -0.45630 -0.00215 -0.66692 32 O 0.45608 -0.00173 -0.66668 33 O -0.00151 -0.00336 0.00192 34 O 0.00246 0.04846 0.57437 35 O 0.01145 0.00977 -0.07791 36 O -0.01180 0.00455 -0.07843 37 O 0.04120 -0.04175 0.02490 38 O -0.01270 0.00386 -0.06498 39 O 0.00354 -0.00057 0.07576 40 O 0.01013 -0.00936 0.10037 41 O 0.06748 -0.00365 0.11294 42 O -0.02697 0.02851 -0.00661 43 O 0.01526 0.03811 0.03046 44 O -0.00027 -0.00691 1.43172 45 O -0.00036 -0.00062 1.40129 46 O -0.00038 0.00305 1.43423 47 Ru 0.00042 0.00123 1.65095 48 Ru -0.00177 0.04311 -2.38478 49 Ru -0.00289 -0.08832 0.28434 50 Ru 0.00097 0.03028 -0.40013 51 Ru -0.00078 0.00783 -0.04356 52 Ru -0.00158 -0.00939 0.04226 53 Ru 0.01311 0.01256 -0.02526 54 Ru 0.01025 0.02067 0.07697 55 Ru 0.00017 -0.00302 1.64911 56 Ru 0.00067 -0.04690 -2.37725 57 Ru -0.00730 0.01434 0.28234 58 Ru -0.00411 0.16778 -0.30995 59 Ru -0.00359 0.01536 -0.08379 60 Ru -0.00387 0.00183 0.03347 61 Ti -0.01145 0.06342 -0.00618 62 Ru 0.00072 0.00383 1.64169 63 Ru 0.00048 0.00662 -2.40130 64 Ru 0.00221 0.07688 0.28722 65 Ru -0.00413 -0.20280 -0.33693 66 Ru 0.00772 -0.01322 -0.03041 67 Ru -0.00106 -0.00281 0.01559 68 Ru -0.03514 0.01910 0.02486 69 O -0.00903 -0.01032 0.02193 70 O 0.02396 -0.00878 -0.01993 71 O 0.00474 -0.01092 -0.00948 72 O -0.02941 0.00375 -0.02407 73 Ti 0.00110 -0.02436 0.01894 74 Ti -0.01910 -0.05778 -0.10361 75 O -0.14068 -0.01413 -0.03200 76 H 0.01466 -0.01103 0.16499 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O OTi O O O O Ti Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195944 -0.003924 20.160217 ( 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 0.006203 0.033876 23.347325 ( 0.0000, 0.0000, 0.0000) 9 O 3.190418 0.021245 22.737016 ( 0.0000, 0.0000, 0.0000) 10 O 1.234877 1.551410 21.388038 ( 0.0000, 0.0000, 0.0000) 11 O 5.160020 1.551314 21.390099 ( 0.0000, 0.0000, 0.0000) 12 O 0.002869 0.000926 25.887273 ( 0.0000, 0.0000, 0.0000) 13 O 4.446966 1.536008 24.751067 ( 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 3.195414 3.112923 20.173007 ( 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 0.007838 3.067204 23.365557 ( 0.0000, 0.0000, 0.0000) 23 O 3.195750 3.105333 22.550567 ( 0.0000, 0.0000, 0.0000) 24 O 1.232849 4.669966 21.411054 ( 0.0000, 0.0000, 0.0000) 25 O 5.161730 4.667834 21.408735 ( 0.0000, 0.0000, 0.0000) 26 O 0.008269 3.094510 25.887034 ( 0.0000, 0.0000, 0.0000) 27 O 4.457947 4.675571 24.686661 ( 0.0000, 0.0000, 0.0000) 28 O 1.945912 4.723032 24.752228 ( 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 3.198231 6.222825 20.162668 ( 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 -0.003898 6.222579 23.354656 ( 0.0000, 0.0000, 0.0000) 38 O 3.197362 6.210626 22.738703 ( 0.0000, 0.0000, 0.0000) 39 O 1.245558 7.774487 21.415637 ( 0.0000, 0.0000, 0.0000) 40 O 5.147361 7.779209 21.409687 ( 0.0000, 0.0000, 0.0000) 41 O -0.156982 6.249103 25.930296 ( 0.0000, 0.0000, 0.0000) 42 O 4.443145 7.787801 24.543812 ( 0.0000, 0.0000, 0.0000) 43 O 1.956297 7.743750 24.620000 ( 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 0.000049 -0.001976 21.389586 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195769 1.544019 21.445137 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204666 0.029773 24.878117 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002738 1.534745 24.663901 ( 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 0.000423 3.108272 21.407624 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198755 4.676564 21.446444 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.197254 3.155580 25.190987 ( 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 -0.001685 6.223669 21.478972 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197549 7.774420 21.464029 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.218178 6.215060 24.838753 ( 0.0000, 0.0000, 0.0000) 69 O 3.359442 6.356483 26.511624 ( 0.0000, 0.0000, 0.0000) 70 O 3.215024 3.172027 26.831106 ( 0.0000, 0.0000, 0.0000) 71 O 3.204076 -0.169274 26.557727 ( 0.0000, 0.0000, 0.0000) 72 O 1.954131 1.536800 24.753443 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005853 7.928873 24.753988 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002213 4.522425 24.798136 ( 0.0000, 0.0000, 0.0000) 75 O 0.614024 6.282124 27.168063 ( 0.0000, 0.0000, 0.0000) 76 H -0.110483 6.214784 27.826984 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:44:43 -2.56 +inf -551.361897 3 1 iter: 2 12:45:39 -2.24 -2.49 -567.785762 3 1 iter: 3 12:46:35 -2.47 -1.53 -551.236846 4 1 iter: 4 12:47:32 -3.02 -2.72 -551.186091 3 1 iter: 5 12:48:28 -3.82 -3.03 -551.164227 3 1 iter: 6 12:49:24 -4.33 -3.16 -551.155797 3 1 iter: 7 12:50:20 -4.71 -3.28 -551.152481 3 1 iter: 8 12:51:17 -4.85 -3.32 -551.150623 2 1 iter: 9 12:52:13 -4.99 -3.43 -551.150911 3 1 iter: 10 12:53:09 -5.05 -3.62 -551.152698 2 1 iter: 11 12:54:05 -5.43 -3.64 -551.149423 2 1 iter: 12 12:55:02 -5.21 -3.23 -551.151089 3 1 iter: 13 12:55:58 -5.27 -3.97 -551.150657 3 1 iter: 14 12:56:54 -5.69 -4.14 -551.150585 2 1 iter: 15 12:57:50 -6.26 -4.08 -551.150567 2 1 iter: 16 12:58:47 -6.35 -4.16 -551.151700 2 1 iter: 17 12:59:43 -6.79 -4.15 -551.151091 2 1 iter: 18 13:00:39 -6.64 -4.32 -551.151899 2 1 iter: 19 13:01:35 -6.82 -4.14 -551.151333 2 1 iter: 20 13:02:31 -6.81 -4.44 -551.151465 2 1 iter: 21 13:03:28 -6.92 -4.44 -551.150796 2 1 iter: 22 13:04:24 -7.40 -4.50 -551.151338 2 1 iter: 23 13:05:20 -7.43 -4.62 -551.151051 2 1 Converged after 23 iterations. Dipole moment: (-52.730337, -40.110697, -0.296042) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +449.090704 Potential: -615.084027 External: +0.000000 XC: -410.348927 Entropy (-ST): -1.741484 Local: +26.061941 -------------------------- Free energy: -552.021793 Extrapolated: -551.151051 Dipole-layer corrected work functions: 5.685577, 6.583743 eV Fermi level: -6.13466 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.24199 0.49682 0 341 -6.20380 0.44419 0 342 -6.17015 0.39187 0 343 -6.07468 0.23626 1 340 -6.18709 0.41877 1 341 -6.17234 0.39541 1 342 -6.14355 0.34813 1 343 -6.11254 0.29662 Gap: 0.026 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00104 0.06741 -0.35897 1 O 0.00115 0.00678 0.47905 2 O -0.46025 -0.00731 -0.65780 3 O 0.46128 -0.00724 -0.65710 4 O 0.00275 -0.01433 0.02561 5 O -0.00078 -0.02996 0.12775 6 O -0.05087 0.00050 -0.02580 7 O 0.04989 0.00119 -0.03608 8 O -0.00154 -0.00768 -0.09550 9 O -0.00913 0.01000 0.00149 10 O -0.02301 -0.01106 0.04140 11 O 0.02119 -0.01284 0.05984 12 O -0.00745 0.15581 0.09674 13 O 0.01718 -0.00135 -0.02820 14 O 0.00098 -0.04649 -0.35965 15 O 0.00270 0.00590 0.50804 16 O -0.45468 0.00798 -0.65858 17 O 0.45402 0.00721 -0.65731 18 O 0.00238 0.01752 0.00250 19 O -0.00271 0.00432 0.19457 20 O -0.03266 -0.00398 -0.04129 21 O 0.03199 -0.00025 -0.04104 22 O 0.01679 0.00306 -0.11959 23 O -0.00547 -0.01382 -0.00809 24 O 0.02437 0.01817 0.03201 25 O -0.01191 0.02137 0.04961 26 O -0.00639 -0.05043 0.09999 27 O 0.01936 -0.01950 -0.05059 28 O -0.02250 -0.01969 0.04857 29 O 0.00153 -0.01533 -0.35985 30 O -0.00142 -0.00901 0.48170 31 O -0.45576 -0.00208 -0.66711 32 O 0.45557 -0.00170 -0.66682 33 O -0.00214 -0.00790 0.01048 34 O 0.00116 0.04676 0.59901 35 O 0.01198 0.01003 -0.07890 36 O -0.01232 0.00467 -0.07947 37 O 0.02037 -0.03831 0.03978 38 O -0.01852 0.00902 -0.05262 39 O 0.01000 -0.00105 0.03194 40 O 0.00982 -0.01488 0.08362 41 O 0.08296 0.00600 0.18396 42 O -0.01179 0.02916 -0.01927 43 O 0.00969 0.03915 -0.01057 44 O -0.00024 -0.00742 1.43261 45 O -0.00037 -0.00038 1.40184 46 O -0.00040 0.00337 1.43493 47 Ru 0.00041 0.00112 1.65101 48 Ru -0.00200 0.04398 -2.38264 49 Ru -0.00278 -0.08696 0.28006 50 Ru 0.00149 0.02963 -0.39889 51 Ru 0.00096 0.00685 -0.02831 52 Ru -0.00283 -0.01133 0.04681 53 Ru 0.00958 0.03775 -0.00051 54 Ru 0.00404 -0.00120 0.09591 55 Ru 0.00012 -0.00274 1.64950 56 Ru 0.00072 -0.04714 -2.37533 57 Ru -0.00775 0.01144 0.27624 58 Ru -0.00325 0.17870 -0.30438 59 Ru -0.00303 0.00212 -0.06522 60 Ru -0.00376 -0.00017 0.04113 61 Ti -0.00933 0.03506 -0.01182 62 Ru 0.00063 0.00370 1.64145 63 Ru 0.00045 0.00597 -2.39906 64 Ru 0.00269 0.07852 0.27953 65 Ru -0.00372 -0.21352 -0.32906 66 Ru 0.00877 -0.00407 -0.07903 67 Ru 0.00340 0.00627 0.02276 68 Ru -0.03104 0.02108 0.05161 69 O -0.01284 0.01046 0.04819 70 O 0.01791 -0.01067 -0.00973 71 O 0.00031 0.00707 -0.01002 72 O 0.00468 0.00297 -0.02384 73 Ti -0.00356 -0.09431 0.02894 74 Ti -0.02430 -0.01226 -0.07318 75 O -0.08841 -0.02438 0.00595 76 H 0.01076 -0.00897 -0.00898 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O OTi O O O O Ti Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195966 -0.004189 20.160581 ( 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 0.006740 0.032469 23.345582 ( 0.0000, 0.0000, 0.0000) 9 O 3.189881 0.021082 22.737284 ( 0.0000, 0.0000, 0.0000) 10 O 1.233927 1.551481 21.390340 ( 0.0000, 0.0000, 0.0000) 11 O 5.160963 1.551302 21.393006 ( 0.0000, 0.0000, 0.0000) 12 O 0.002925 0.004287 25.890600 ( 0.0000, 0.0000, 0.0000) 13 O 4.448556 1.536202 24.749919 ( 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 3.195400 3.113138 20.172756 ( 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 0.008847 3.069660 23.363250 ( 0.0000, 0.0000, 0.0000) 23 O 3.195558 3.105151 22.549985 ( 0.0000, 0.0000, 0.0000) 24 O 1.233586 4.670444 21.412605 ( 0.0000, 0.0000, 0.0000) 25 O 5.161204 4.668403 21.410831 ( 0.0000, 0.0000, 0.0000) 26 O 0.008774 3.094757 25.891211 ( 0.0000, 0.0000, 0.0000) 27 O 4.457976 4.674813 24.684856 ( 0.0000, 0.0000, 0.0000) 28 O 1.945461 4.724329 24.756051 ( 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 3.198244 6.222789 20.162589 ( 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 -0.002528 6.221616 23.355557 ( 0.0000, 0.0000, 0.0000) 38 O 3.196942 6.210576 22.736490 ( 0.0000, 0.0000, 0.0000) 39 O 1.245730 7.774725 21.417161 ( 0.0000, 0.0000, 0.0000) 40 O 5.147625 7.779225 21.412151 ( 0.0000, 0.0000, 0.0000) 41 O -0.162019 6.249441 25.936683 ( 0.0000, 0.0000, 0.0000) 42 O 4.442948 7.788222 24.542330 ( 0.0000, 0.0000, 0.0000) 43 O 1.956452 7.743057 24.621900 ( 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 0.000072 -0.001823 21.389125 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195655 1.543744 21.446071 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205300 0.030361 24.876491 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003272 1.535921 24.664638 ( 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 0.000395 3.108907 21.406408 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198716 4.676540 21.446760 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.197017 3.156869 25.190538 ( 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 -0.001451 6.223622 21.479520 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197554 7.774375 21.464041 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.217938 6.215514 24.839549 ( 0.0000, 0.0000, 0.0000) 69 O 3.363279 6.355968 26.511821 ( 0.0000, 0.0000, 0.0000) 70 O 3.216710 3.171640 26.830553 ( 0.0000, 0.0000, 0.0000) 71 O 3.204530 -0.170056 26.556093 ( 0.0000, 0.0000, 0.0000) 72 O 1.953628 1.537221 24.752639 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005798 7.929602 24.756475 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001562 4.521718 24.799042 ( 0.0000, 0.0000, 0.0000) 75 O 0.608967 6.282209 27.177090 ( 0.0000, 0.0000, 0.0000) 76 H -0.112549 6.213770 27.838511 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:07:28 -3.15 +inf -551.170903 3 1 iter: 2 13:08:24 -2.97 -2.87 -553.933713 3 1 iter: 3 13:09:21 -3.16 -1.92 -551.156809 3 1 iter: 4 13:10:17 -4.04 -3.32 -551.159725 3 1 iter: 5 13:11:13 -4.48 -3.53 -551.154862 3 1 iter: 6 13:12:09 -4.84 -3.66 -551.152978 2 1 iter: 7 13:13:05 -5.40 -3.63 -551.155122 2 1 iter: 8 13:14:01 -5.36 -3.83 -551.153581 3 1 iter: 9 13:14:58 -5.66 -3.95 -551.153711 2 1 iter: 10 13:15:54 -5.74 -3.93 -551.154179 2 1 iter: 11 13:16:50 -6.00 -4.16 -551.155037 2 1 iter: 12 13:17:47 -6.07 -3.91 -551.153274 2 1 iter: 13 13:18:43 -6.20 -3.98 -551.155443 2 1 iter: 14 13:19:39 -6.72 -4.06 -551.154520 2 1 iter: 15 13:20:35 -6.85 -4.41 -551.154848 2 1 iter: 16 13:21:31 -7.04 -4.27 -551.154360 2 1 iter: 17 13:22:27 -7.03 -4.61 -551.154549 2 1 iter: 18 13:23:24 -7.15 -4.44 -551.154188 2 1 iter: 19 13:24:20 -7.49 -4.67 -551.154446 2 1 Converged after 19 iterations. Dipole moment: (-52.741435, -40.244842, -0.296486) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +448.436813 Potential: -614.568836 External: +0.000000 XC: -410.216750 Entropy (-ST): -1.740855 Local: +26.064754 -------------------------- Free energy: -552.024874 Extrapolated: -551.154446 Dipole-layer corrected work functions: 5.685247, 6.584759 eV Fermi level: -6.13500 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.24235 0.49683 0 341 -6.20336 0.44303 0 342 -6.17047 0.39183 0 343 -6.07522 0.23656 1 340 -6.18740 0.41872 1 341 -6.17274 0.39549 1 342 -6.14380 0.34798 1 343 -6.11307 0.29692 Gap: 0.025 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00107 0.06648 -0.35895 1 O 0.00118 0.00651 0.47888 2 O -0.46079 -0.00731 -0.65724 3 O 0.46187 -0.00724 -0.65656 4 O 0.00331 -0.00671 0.01971 5 O -0.00178 -0.02919 0.12954 6 O -0.05083 0.00011 -0.02498 7 O 0.04988 0.00071 -0.03556 8 O -0.00336 0.00688 -0.02124 9 O -0.00613 0.00795 0.00675 10 O -0.00517 -0.00894 0.02178 11 O 0.00201 -0.00929 0.03993 12 O -0.00530 0.12132 0.05284 13 O -0.00296 0.00360 -0.01933 14 O 0.00096 -0.04526 -0.35968 15 O 0.00275 0.00597 0.50782 16 O -0.45536 0.00778 -0.65800 17 O 0.45469 0.00701 -0.65668 18 O 0.00403 0.01032 0.00907 19 O -0.00396 0.00503 0.19208 20 O -0.03265 -0.00390 -0.04107 21 O 0.03198 -0.00013 -0.04095 22 O 0.00565 -0.02847 -0.04225 23 O -0.00590 -0.01108 0.00863 24 O 0.01307 0.01575 -0.00003 25 O -0.00260 0.01952 0.01081 26 O -0.00466 -0.06695 0.06831 27 O 0.01605 -0.00983 -0.04735 28 O -0.03083 -0.02317 0.02040 29 O 0.00162 -0.01535 -0.36001 30 O -0.00147 -0.00889 0.48147 31 O -0.45649 -0.00186 -0.66654 32 O 0.45631 -0.00147 -0.66623 33 O -0.00099 -0.00807 0.01576 34 O 0.00058 0.04668 0.61015 35 O 0.01221 0.01032 -0.07848 36 O -0.01257 0.00487 -0.07931 37 O 0.00879 -0.02479 0.05281 38 O -0.01992 0.01048 -0.02535 39 O 0.00966 -0.00330 0.00234 40 O 0.00668 -0.01946 0.05434 41 O 0.10358 0.01586 0.24171 42 O 0.00547 0.01613 -0.01504 43 O -0.00405 0.03611 -0.02443 44 O -0.00021 -0.00722 1.43484 45 O -0.00038 -0.00078 1.40378 46 O -0.00044 0.00358 1.43721 47 Ru 0.00040 0.00133 1.65128 48 Ru -0.00209 0.04449 -2.38232 49 Ru -0.00281 -0.08562 0.28360 50 Ru 0.00162 0.02860 -0.40465 51 Ru 0.00194 0.00116 -0.00531 52 Ru -0.00289 -0.00954 0.02799 53 Ru 0.00817 0.05251 0.00861 54 Ru 0.00383 -0.00622 0.07077 55 Ru 0.00012 -0.00283 1.64989 56 Ru 0.00075 -0.04727 -2.37454 57 Ru -0.00784 0.01053 0.27737 58 Ru -0.00305 0.18008 -0.30857 59 Ru -0.00097 0.00097 -0.03744 60 Ru -0.00182 -0.00473 0.02727 61 Ti -0.00610 0.00866 -0.01066 62 Ru 0.00058 0.00362 1.64207 63 Ru 0.00043 0.00563 -2.39775 64 Ru 0.00279 0.07808 0.27920 65 Ru -0.00357 -0.21396 -0.33198 66 Ru 0.00868 0.00220 -0.05384 67 Ru 0.00568 0.01261 0.01981 68 Ru -0.01641 0.01769 0.04745 69 O -0.01313 0.01532 0.05024 70 O 0.01168 -0.01324 -0.00919 71 O -0.00188 0.01487 -0.00608 72 O 0.02994 0.00538 -0.01518 73 Ti -0.00705 -0.07370 0.04515 74 Ti -0.02298 -0.01463 -0.05182 75 O -0.06823 -0.02690 -0.06332 76 H -0.03032 -0.01400 -0.02680 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O OTi O O O O Ti ORu O ORu O Ru ORu O O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196038 -0.004452 20.161354 ( 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 0.007497 0.031160 23.344042 ( 0.0000, 0.0000, 0.0000) 9 O 3.189077 0.020924 22.737738 ( 0.0000, 0.0000, 0.0000) 10 O 1.232868 1.551347 21.393364 ( 0.0000, 0.0000, 0.0000) 11 O 5.161955 1.551077 21.397144 ( 0.0000, 0.0000, 0.0000) 12 O 0.002993 0.011037 25.895625 ( 0.0000, 0.0000, 0.0000) 13 O 4.450170 1.536527 24.748054 ( 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 3.195448 3.113348 20.172686 ( 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 0.010220 3.071744 23.360941 ( 0.0000, 0.0000, 0.0000) 23 O 3.195186 3.104866 22.549617 ( 0.0000, 0.0000, 0.0000) 24 O 1.234668 4.671357 21.413364 ( 0.0000, 0.0000, 0.0000) 25 O 5.160600 4.669449 21.412307 ( 0.0000, 0.0000, 0.0000) 26 O 0.009557 3.093690 25.897799 ( 0.0000, 0.0000, 0.0000) 27 O 4.458608 4.673332 24.681058 ( 0.0000, 0.0000, 0.0000) 28 O 1.944302 4.725521 24.760817 ( 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 3.198273 6.222583 20.162738 ( 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 -0.000795 6.220216 23.358605 ( 0.0000, 0.0000, 0.0000) 38 O 3.196036 6.210630 22.733237 ( 0.0000, 0.0000, 0.0000) 39 O 1.246150 7.775129 21.418270 ( 0.0000, 0.0000, 0.0000) 40 O 5.148016 7.779126 21.415312 ( 0.0000, 0.0000, 0.0000) 41 O -0.171406 6.251338 25.951093 ( 0.0000, 0.0000, 0.0000) 42 O 4.443343 7.788765 24.539520 ( 0.0000, 0.0000, 0.0000) 43 O 1.956208 7.742113 24.623976 ( 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 0.000167 -0.001584 21.389071 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195448 1.543313 21.447578 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206341 0.032085 24.874141 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004110 1.537437 24.666730 ( 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 0.000378 3.109688 21.405254 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198679 4.676317 21.447324 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196749 3.158001 25.189801 ( 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 -0.000993 6.223776 21.478775 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197715 7.774605 21.464220 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.217842 6.216227 24.841515 ( 0.0000, 0.0000, 0.0000) 69 O 3.369360 6.355740 26.513317 ( 0.0000, 0.0000, 0.0000) 70 O 3.219325 3.170839 26.829721 ( 0.0000, 0.0000, 0.0000) 71 O 3.205126 -0.170516 26.553584 ( 0.0000, 0.0000, 0.0000) 72 O 1.954057 1.537805 24.751323 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005536 7.928326 24.762638 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000267 4.522724 24.802560 ( 0.0000, 0.0000, 0.0000) 75 O 0.603453 6.282012 27.191287 ( 0.0000, 0.0000, 0.0000) 76 H -0.117607 6.211854 27.852868 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:26:28 -2.67 +inf -551.696974 3 1 iter: 2 13:27:24 -1.65 -2.20 -604.510784 35 1 iter: 3 13:28:20 -2.26 -1.26 -559.751993 4 1 iter: 4 13:29:17 -2.10 -1.69 -551.353828 4 1 iter: 5 13:30:13 -2.85 -2.61 -551.270887 4 1 iter: 6 13:31:10 -3.41 -2.65 -551.204345 3 1 iter: 7 13:32:06 -3.37 -2.93 -551.170015 3 1 iter: 8 13:33:02 -4.18 -2.82 -551.161625 3 1 iter: 9 13:33:58 -4.49 -3.46 -551.161156 2 1 iter: 10 13:34:54 -4.73 -3.50 -551.157370 2 1 iter: 11 13:35:50 -5.01 -3.66 -551.159294 2 1 iter: 12 13:36:47 -5.18 -3.57 -551.158520 3 1 iter: 13 13:37:43 -5.43 -3.76 -551.156938 2 1 iter: 14 13:38:39 -5.61 -3.88 -551.156914 2 1 iter: 15 13:39:35 -5.68 -3.98 -551.159258 2 1 iter: 16 13:40:31 -5.71 -3.73 -551.155935 2 1 iter: 17 13:41:28 -6.12 -4.02 -551.156143 2 1 iter: 18 13:42:24 -6.42 -4.18 -551.156315 2 1 iter: 19 13:43:20 -6.49 -4.16 -551.156255 2 1 iter: 20 13:44:17 -6.57 -4.30 -551.156093 2 1 iter: 21 13:45:13 -6.76 -4.13 -551.157717 2 1 iter: 22 13:46:09 -6.87 -4.12 -551.156837 2 1 iter: 23 13:47:05 -6.89 -4.56 -551.156682 2 1 iter: 24 13:48:01 -7.07 -4.62 -551.157053 2 1 iter: 25 13:48:58 -7.15 -4.63 -551.157160 2 1 iter: 26 13:49:54 -7.38 -4.52 -551.156962 2 1 iter: 27 13:50:50 -7.58 -4.85 -551.157093 2 1 Converged after 27 iterations. Dipole moment: (-52.635242, -40.741503, -0.295811) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +447.049089 Potential: -613.466974 External: +0.000000 XC: -409.937832 Entropy (-ST): -1.741942 Local: +26.069595 -------------------------- Free energy: -552.028064 Extrapolated: -551.157093 Dipole-layer corrected work functions: 5.685269, 6.582735 eV Fermi level: -6.13400 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.24125 0.49672 0 341 -6.20064 0.44046 0 342 -6.16924 0.39147 0 343 -6.07453 0.23703 1 340 -6.18611 0.41826 1 341 -6.17183 0.39564 1 342 -6.14275 0.34791 1 343 -6.11230 0.29730 Gap: 0.025 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00110 0.06511 -0.35783 1 O 0.00125 0.00589 0.48037 2 O -0.45989 -0.00735 -0.65826 3 O 0.46099 -0.00726 -0.65762 4 O 0.00362 0.00298 0.00174 5 O -0.00324 -0.02738 0.13565 6 O -0.05038 -0.00021 -0.02426 7 O 0.04955 0.00026 -0.03479 8 O -0.00339 0.01016 0.07074 9 O -0.00143 0.00156 0.01778 10 O 0.01695 -0.00132 -0.00147 11 O -0.01852 -0.00003 0.01181 12 O 0.00722 0.04027 0.00575 13 O -0.02416 0.01738 -0.00563 14 O 0.00095 -0.04326 -0.35858 15 O 0.00281 0.00626 0.50903 16 O -0.45461 0.00771 -0.65900 17 O 0.45394 0.00695 -0.65763 18 O 0.00543 -0.00023 0.01529 19 O -0.00530 0.00335 0.19121 20 O -0.03294 -0.00383 -0.04046 21 O 0.03231 -0.00006 -0.04016 22 O -0.00536 -0.04347 0.05135 23 O -0.00501 -0.00635 0.02644 24 O -0.00478 0.00621 -0.01627 25 O 0.00870 0.01375 -0.01122 26 O 0.00778 -0.04874 0.00840 27 O -0.00608 0.00478 -0.02688 28 O -0.03516 -0.01186 0.01038 29 O 0.00169 -0.01549 -0.35910 30 O -0.00150 -0.00868 0.48240 31 O -0.45576 -0.00173 -0.66751 32 O 0.45562 -0.00132 -0.66715 33 O 0.00098 -0.00460 0.02125 34 O 0.00000 0.04837 0.61600 35 O 0.01221 0.01052 -0.07741 36 O -0.01258 0.00500 -0.07845 37 O -0.00160 -0.00751 0.01918 38 O -0.02057 0.01154 0.01894 39 O 0.00627 -0.00651 -0.01837 40 O 0.00257 -0.02076 0.01880 41 O 0.13399 0.03135 0.20222 42 O 0.01910 -0.00001 -0.00020 43 O -0.01667 0.02778 -0.02433 44 O -0.00016 -0.00747 1.43517 45 O -0.00038 -0.00100 1.40390 46 O -0.00048 0.00406 1.43710 47 Ru 0.00036 0.00112 1.64987 48 Ru -0.00215 0.04522 -2.38244 49 Ru -0.00314 -0.08400 0.28909 50 Ru 0.00183 0.02672 -0.40963 51 Ru 0.00266 -0.00529 0.03390 52 Ru -0.00311 -0.00580 0.01155 53 Ru 0.00816 0.04869 0.00505 54 Ru 0.00493 -0.01743 0.02889 55 Ru 0.00012 -0.00259 1.64845 56 Ru 0.00080 -0.04688 -2.37436 57 Ru -0.00799 0.00946 0.28120 58 Ru -0.00291 0.17976 -0.31343 59 Ru 0.00194 -0.00244 0.00612 60 Ru 0.00088 -0.00208 0.01451 61 Ti -0.00117 -0.00688 -0.00764 62 Ru 0.00050 0.00367 1.64126 63 Ru 0.00039 0.00461 -2.39735 64 Ru 0.00267 0.07735 0.28169 65 Ru -0.00329 -0.21201 -0.33575 66 Ru 0.00857 0.00757 0.01837 67 Ru 0.00547 0.01122 0.01888 68 Ru -0.00431 0.01509 0.03218 69 O -0.01112 0.00494 0.03739 70 O 0.00473 -0.01606 -0.00894 71 O -0.00251 0.01691 0.00215 72 O 0.04519 0.01628 -0.00347 73 Ti -0.00934 -0.02076 0.03190 74 Ti -0.01830 -0.04338 -0.03722 75 O -0.09072 -0.00607 -0.09738 76 H -0.03047 -0.00951 -0.02726 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O OTi O O O O Ti ORu O ORu O Ru ORu O O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196131 -0.004521 20.161618 ( 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 0.007591 0.031378 23.344411 ( 0.0000, 0.0000, 0.0000) 9 O 3.188852 0.020947 22.738125 ( 0.0000, 0.0000, 0.0000) 10 O 1.232890 1.551275 21.394094 ( 0.0000, 0.0000, 0.0000) 11 O 5.161882 1.550999 21.398405 ( 0.0000, 0.0000, 0.0000) 12 O 0.003092 0.013654 25.896970 ( 0.0000, 0.0000, 0.0000) 13 O 4.450072 1.536875 24.747487 ( 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 3.195566 3.113472 20.172919 ( 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 0.010476 3.071316 23.360837 ( 0.0000, 0.0000, 0.0000) 23 O 3.195002 3.104620 22.549940 ( 0.0000, 0.0000, 0.0000) 24 O 1.234884 4.671729 21.413532 ( 0.0000, 0.0000, 0.0000) 25 O 5.160590 4.670006 21.412797 ( 0.0000, 0.0000, 0.0000) 26 O 0.009826 3.092441 25.899366 ( 0.0000, 0.0000, 0.0000) 27 O 4.458656 4.673123 24.679734 ( 0.0000, 0.0000, 0.0000) 28 O 1.943342 4.725491 24.762217 ( 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 3.198287 6.222427 20.163192 ( 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 -0.000317 6.219598 23.360170 ( 0.0000, 0.0000, 0.0000) 38 O 3.195416 6.210879 22.732655 ( 0.0000, 0.0000, 0.0000) 39 O 1.246371 7.775044 21.418426 ( 0.0000, 0.0000, 0.0000) 40 O 5.148198 7.778625 21.416741 ( 0.0000, 0.0000, 0.0000) 41 O -0.172984 6.252238 25.955807 ( 0.0000, 0.0000, 0.0000) 42 O 4.443752 7.789003 24.538980 ( 0.0000, 0.0000, 0.0000) 43 O 1.955824 7.742679 24.623936 ( 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 0.000234 -0.001557 21.389709 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195342 1.543073 21.448246 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206722 0.033421 24.873771 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004386 1.537396 24.668011 ( 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 0.000392 3.109778 21.405080 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198666 4.676226 21.447864 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196636 3.158268 25.189432 ( 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 -0.000710 6.223911 21.478538 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197849 7.774890 21.464682 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.217567 6.216776 24.842629 ( 0.0000, 0.0000, 0.0000) 69 O 3.369931 6.355777 26.514586 ( 0.0000, 0.0000, 0.0000) 70 O 3.219972 3.170374 26.829335 ( 0.0000, 0.0000, 0.0000) 71 O 3.205199 -0.170320 26.553164 ( 0.0000, 0.0000, 0.0000) 72 O 1.954992 1.538206 24.750928 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005252 7.926806 24.764907 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000467 4.522641 24.802548 ( 0.0000, 0.0000, 0.0000) 75 O 0.602757 6.281599 27.193790 ( 0.0000, 0.0000, 0.0000) 76 H -0.118446 6.211296 27.854464 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:52:58 -3.47 +inf -551.520011 3 1 iter: 2 13:53:54 -1.81 -2.27 -589.990437 3 1 iter: 3 13:54:51 -2.35 -1.32 -555.263645 4 1 iter: 4 13:55:47 -2.35 -1.86 -551.280819 4 1 iter: 5 13:56:43 -3.03 -2.72 -551.204003 3 1 iter: 6 13:57:40 -3.56 -2.89 -551.178350 3 1 iter: 7 13:58:36 -3.70 -3.22 -551.155154 3 1 iter: 8 13:59:32 -4.49 -3.18 -551.161779 3 1 iter: 9 14:00:28 -4.79 -3.68 -551.160417 2 1 iter: 10 14:01:24 -5.06 -3.78 -551.159451 2 1 iter: 11 14:02:20 -5.33 -3.93 -551.159944 2 1 iter: 12 14:03:17 -5.62 -3.77 -551.159099 2 1 iter: 13 14:04:13 -5.50 -3.99 -551.154743 3 1 iter: 14 14:05:09 -5.80 -3.50 -551.158468 3 1 iter: 15 14:06:05 -6.23 -4.12 -551.158319 2 1 iter: 16 14:07:01 -6.24 -4.17 -551.157026 2 1 iter: 17 14:07:58 -6.55 -4.34 -551.157182 2 1 iter: 18 14:08:54 -6.79 -4.52 -551.157186 2 1 iter: 19 14:09:50 -7.07 -4.43 -551.157400 2 1 iter: 20 14:10:47 -7.23 -4.71 -551.157576 2 1 iter: 21 14:11:43 -7.69 -4.87 -551.157391 2 1 Converged after 21 iterations. Dipole moment: (-52.633270, -41.048702, -0.295008) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +446.658770 Potential: -613.153578 External: +0.000000 XC: -409.865233 Entropy (-ST): -1.743595 Local: +26.074448 -------------------------- Free energy: -552.029188 Extrapolated: -551.157391 Dipole-layer corrected work functions: 5.685777, 6.580806 eV Fermi level: -6.13329 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.24001 0.49604 0 341 -6.19975 0.44019 0 342 -6.16819 0.39092 0 343 -6.07394 0.23722 1 340 -6.18495 0.41756 1 341 -6.17117 0.39572 1 342 -6.14172 0.34737 1 343 -6.11168 0.29746 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00113 0.06461 -0.35897 1 O 0.00125 0.00580 0.48045 2 O -0.46127 -0.00733 -0.65723 3 O 0.46235 -0.00725 -0.65662 4 O 0.00470 0.00308 -0.00364 5 O -0.00462 -0.02731 0.14341 6 O -0.05088 -0.00014 -0.02407 7 O 0.05032 0.00031 -0.03440 8 O -0.00227 0.00283 0.08573 9 O 0.00045 -0.00149 0.02286 10 O 0.01630 -0.00025 -0.00684 11 O -0.01523 0.00080 0.00353 12 O 0.01065 0.01376 -0.01082 13 O -0.02045 0.02219 -0.00194 14 O 0.00099 -0.04255 -0.35953 15 O 0.00275 0.00624 0.50873 16 O -0.45611 0.00761 -0.65794 17 O 0.45544 0.00686 -0.65657 18 O 0.00600 -0.00254 0.01647 19 O -0.00599 0.00300 0.19365 20 O -0.03383 -0.00374 -0.04097 21 O 0.03328 -0.00002 -0.04059 22 O -0.00360 -0.03000 0.06209 23 O -0.00455 -0.00198 0.02753 24 O -0.00838 0.00060 -0.01643 25 O 0.01092 0.00869 -0.01268 26 O 0.01067 -0.03011 -0.01567 27 O -0.00892 0.00904 -0.01664 28 O -0.03547 0.00104 0.01912 29 O 0.00169 -0.01551 -0.36039 30 O -0.00148 -0.00871 0.48238 31 O -0.45717 -0.00167 -0.66646 32 O 0.45704 -0.00123 -0.66610 33 O 0.00261 -0.00026 0.01732 34 O -0.00013 0.04960 0.61725 35 O 0.01146 0.01034 -0.07696 36 O -0.01174 0.00479 -0.07838 37 O -0.00097 -0.00232 0.01427 38 O -0.01984 0.00882 0.02784 39 O 0.00231 -0.00498 -0.01798 40 O 0.00411 -0.01578 0.00938 41 O 0.11742 0.01940 0.14564 42 O 0.02079 -0.00555 0.00909 43 O -0.01708 0.02101 -0.01420 44 O -0.00013 -0.00741 1.43155 45 O -0.00038 -0.00110 1.40019 46 O -0.00050 0.00412 1.43322 47 Ru 0.00036 0.00117 1.65192 48 Ru -0.00210 0.04554 -2.38724 49 Ru -0.00308 -0.08297 0.29054 50 Ru 0.00159 0.02555 -0.41080 51 Ru 0.00136 -0.00607 0.03380 52 Ru -0.00118 0.00092 -0.00202 53 Ru 0.00533 0.02719 0.00456 54 Ru 0.00614 -0.01778 0.00979 55 Ru 0.00014 -0.00259 1.65049 56 Ru 0.00080 -0.04691 -2.37857 57 Ru -0.00776 0.00866 0.28298 58 Ru -0.00317 0.17931 -0.31497 59 Ru 0.00184 -0.00386 0.01310 60 Ru 0.00267 -0.00381 0.00552 61 Ti -0.00212 -0.00167 -0.00603 62 Ru 0.00049 0.00364 1.64358 63 Ru 0.00037 0.00436 -2.40174 64 Ru 0.00265 0.07703 0.28506 65 Ru -0.00345 -0.21061 -0.33645 66 Ru 0.00610 0.00588 0.03452 67 Ru 0.00478 0.00820 0.01137 68 Ru -0.00674 0.01183 0.01683 69 O -0.00938 0.00201 0.03032 70 O 0.00757 -0.01911 -0.01046 71 O -0.00153 0.01588 -0.00027 72 O 0.03739 0.02182 -0.00059 73 Ti -0.00605 0.00293 0.02804 74 Ti -0.01161 -0.04833 -0.03049 75 O -0.05734 0.00306 -0.09008 76 H -0.03573 -0.01178 -0.00289 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O OTi O O O O Ti ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196419 -0.004630 20.161850 ( 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 0.007627 0.032389 23.346736 ( 0.0000, 0.0000, 0.0000) 9 O 3.188550 0.020916 22.739309 ( 0.0000, 0.0000, 0.0000) 10 O 1.233345 1.551240 21.394989 ( 0.0000, 0.0000, 0.0000) 11 O 5.161396 1.550969 21.400341 ( 0.0000, 0.0000, 0.0000) 12 O 0.003453 0.017414 25.898145 ( 0.0000, 0.0000, 0.0000) 13 O 4.449408 1.537955 24.746706 ( 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 3.195915 3.113691 20.173604 ( 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 0.010776 3.070033 23.361981 ( 0.0000, 0.0000, 0.0000) 23 O 3.194623 3.104131 22.551029 ( 0.0000, 0.0000, 0.0000) 24 O 1.234921 4.672262 21.414059 ( 0.0000, 0.0000, 0.0000) 25 O 5.160918 4.671071 21.414014 ( 0.0000, 0.0000, 0.0000) 26 O 0.010394 3.089985 25.900310 ( 0.0000, 0.0000, 0.0000) 27 O 4.458298 4.673442 24.677902 ( 0.0000, 0.0000, 0.0000) 28 O 1.940951 4.725645 24.765098 ( 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 3.198377 6.222221 20.164329 ( 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 0.000558 6.218463 23.363467 ( 0.0000, 0.0000, 0.0000) 38 O 3.193986 6.211488 22.732531 ( 0.0000, 0.0000, 0.0000) 39 O 1.246683 7.774620 21.418743 ( 0.0000, 0.0000, 0.0000) 40 O 5.148657 7.777267 21.419673 ( 0.0000, 0.0000, 0.0000) 41 O -0.173368 6.253237 25.962447 ( 0.0000, 0.0000, 0.0000) 42 O 4.444811 7.789293 24.538966 ( 0.0000, 0.0000, 0.0000) 43 O 1.954748 7.744525 24.623510 ( 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 0.000340 -0.001617 21.391653 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195176 1.542745 21.449005 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207322 0.035970 24.873661 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004922 1.536738 24.669864 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000437 3.109739 21.405316 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198701 4.675972 21.448837 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196337 3.158867 25.188634 ( 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 -0.000150 6.224174 21.479281 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198141 7.775561 21.465660 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.216660 6.218067 24.844477 ( 0.0000, 0.0000, 0.0000) 69 O 3.369082 6.355743 26.517305 ( 0.0000, 0.0000, 0.0000) 70 O 3.220960 3.169236 26.828419 ( 0.0000, 0.0000, 0.0000) 71 O 3.205235 -0.169798 26.552803 ( 0.0000, 0.0000, 0.0000) 72 O 1.957254 1.539391 24.750445 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004613 7.923947 24.768883 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001880 4.521525 24.800976 ( 0.0000, 0.0000, 0.0000) 75 O 0.602850 6.280625 27.194090 ( 0.0000, 0.0000, 0.0000) 76 H -0.118593 6.210350 27.854906 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:13:51 -3.18 +inf -551.260220 2 1 iter: 2 14:14:47 -2.58 -2.68 -559.566651 3 1 iter: 3 14:15:43 -2.88 -1.64 -551.330223 4 1 iter: 4 14:16:39 -3.24 -2.49 -551.159358 2 1 iter: 5 14:17:36 -3.93 -3.54 -551.159565 3 1 iter: 6 14:18:32 -4.44 -3.58 -551.158331 3 1 iter: 7 14:19:28 -4.86 -3.76 -551.157849 2 1 iter: 8 14:20:24 -5.04 -3.79 -551.160824 2 1 iter: 9 14:21:20 -5.61 -3.68 -551.156317 2 1 iter: 10 14:22:17 -5.53 -3.64 -551.161033 2 1 iter: 11 14:23:13 -5.66 -3.67 -551.159112 2 1 iter: 12 14:24:09 -5.91 -4.03 -551.159748 2 1 iter: 13 14:25:05 -6.15 -3.81 -551.159374 2 1 iter: 14 14:26:01 -6.36 -4.02 -551.158290 2 1 iter: 15 14:26:57 -6.60 -4.45 -551.158198 2 1 iter: 16 14:27:54 -6.91 -4.62 -551.157896 2 1 iter: 17 14:28:50 -7.45 -4.48 -551.158138 2 1 Converged after 17 iterations. Dipole moment: (-52.718895, -41.574760, -0.294564) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +446.165628 Potential: -612.746201 External: +0.000000 XC: -409.790611 Entropy (-ST): -1.744902 Local: +26.085497 -------------------------- Free energy: -552.030589 Extrapolated: -551.158138 Dipole-layer corrected work functions: 5.685453, 6.579134 eV Fermi level: -6.13229 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.23935 0.49647 0 341 -6.19808 0.43919 0 342 -6.16756 0.39151 0 343 -6.07323 0.23766 1 340 -6.18328 0.41652 1 341 -6.16964 0.39487 1 342 -6.14062 0.34721 1 343 -6.11087 0.29776 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00124 0.06403 -0.35802 1 O 0.00124 0.00548 0.48297 2 O -0.46090 -0.00733 -0.65751 3 O 0.46191 -0.00726 -0.65696 4 O 0.00638 0.00350 -0.00840 5 O -0.00707 -0.02717 0.16577 6 O -0.05016 0.00027 -0.02386 7 O 0.05018 0.00068 -0.03322 8 O -0.00103 -0.00307 0.07812 9 O 0.00609 -0.00385 0.02133 10 O 0.00621 -0.00050 -0.00951 11 O -0.00212 -0.00074 -0.00694 12 O 0.01402 -0.01602 -0.01928 13 O -0.00475 0.02461 0.00152 14 O 0.00109 -0.04179 -0.35825 15 O 0.00259 0.00662 0.51130 16 O -0.45587 0.00764 -0.65814 17 O 0.45520 0.00689 -0.65682 18 O 0.00713 -0.00401 0.01956 19 O -0.00717 0.00227 0.20220 20 O -0.03422 -0.00334 -0.04041 21 O 0.03385 0.00023 -0.03955 22 O -0.00000 -0.00886 0.04877 23 O -0.00263 0.00617 0.02701 24 O -0.00866 -0.00907 -0.01370 25 O 0.00891 -0.00116 -0.01122 26 O 0.00758 -0.01652 -0.03281 27 O -0.01475 0.01962 0.00223 28 O -0.03073 0.02558 0.02867 29 O 0.00170 -0.01527 -0.35981 30 O -0.00143 -0.00887 0.48493 31 O -0.45683 -0.00170 -0.66666 32 O 0.45671 -0.00122 -0.66632 33 O 0.00491 0.00487 0.01028 34 O -0.00011 0.05148 0.62204 35 O 0.01148 0.00953 -0.07591 36 O -0.01158 0.00403 -0.07757 37 O 0.00135 0.00818 -0.00236 38 O -0.01825 0.00096 0.03742 39 O -0.00216 0.00003 -0.01178 40 O 0.00224 -0.00299 -0.00476 41 O 0.05784 -0.01253 -0.00526 42 O 0.00959 -0.01109 0.02454 43 O -0.00125 0.01325 -0.00363 44 O -0.00007 -0.00757 1.43430 45 O -0.00040 -0.00082 1.40284 46 O -0.00054 0.00412 1.43508 47 Ru 0.00034 0.00088 1.65155 48 Ru -0.00193 0.04544 -2.38379 49 Ru -0.00297 -0.08194 0.29456 50 Ru 0.00111 0.02318 -0.40409 51 Ru -0.00012 -0.00550 0.02534 52 Ru 0.00300 0.00580 -0.00477 53 Ru 0.00275 -0.00857 0.00807 54 Ru 0.00718 0.00091 0.01682 55 Ru 0.00018 -0.00237 1.65012 56 Ru 0.00084 -0.04605 -2.37435 57 Ru -0.00719 0.00766 0.29072 58 Ru -0.00363 0.17986 -0.30866 59 Ru 0.00089 -0.00451 0.01644 60 Ru 0.00428 -0.00018 0.00349 61 Ti -0.00356 0.01461 -0.00426 62 Ru 0.00046 0.00371 1.64366 63 Ru 0.00033 0.00359 -2.39809 64 Ru 0.00250 0.07673 0.29713 65 Ru -0.00364 -0.20950 -0.32885 66 Ru 0.00227 -0.00061 0.04580 67 Ru 0.00209 0.00107 0.00359 68 Ru -0.00784 0.00366 0.01949 69 O -0.01095 0.00006 -0.00216 70 O 0.01162 -0.02165 -0.00017 71 O 0.00059 0.01530 -0.00506 72 O 0.00736 0.02439 0.00012 73 Ti -0.00254 0.02884 0.02180 74 Ti -0.00187 -0.04167 -0.01919 75 O -0.03562 0.00924 0.02184 76 H -0.00558 -0.01183 0.00890 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O OTi O O O O Ti ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196680 -0.004657 20.161822 ( 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 0.007582 0.032857 23.349102 ( 0.0000, 0.0000, 0.0000) 9 O 3.188520 0.020856 22.740268 ( 0.0000, 0.0000, 0.0000) 10 O 1.233652 1.551241 21.395319 ( 0.0000, 0.0000, 0.0000) 11 O 5.161134 1.550965 21.401229 ( 0.0000, 0.0000, 0.0000) 12 O 0.003849 0.018842 25.898330 ( 0.0000, 0.0000, 0.0000) 13 O 4.449044 1.538922 24.746381 ( 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 3.196223 3.113788 20.174280 ( 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 0.010896 3.069275 23.363176 ( 0.0000, 0.0000, 0.0000) 23 O 3.194394 3.103955 22.552027 ( 0.0000, 0.0000, 0.0000) 24 O 1.234786 4.672361 21.414381 ( 0.0000, 0.0000, 0.0000) 25 O 5.161227 4.671592 21.414764 ( 0.0000, 0.0000, 0.0000) 26 O 0.010733 3.088428 25.900122 ( 0.0000, 0.0000, 0.0000) 27 O 4.457754 4.674100 24.677242 ( 0.0000, 0.0000, 0.0000) 28 O 1.939200 4.726184 24.767103 ( 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 3.198501 6.222198 20.165109 ( 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 0.001052 6.217993 23.364912 ( 0.0000, 0.0000, 0.0000) 38 O 3.192950 6.211829 22.733179 ( 0.0000, 0.0000, 0.0000) 39 O 1.246797 7.774349 21.418898 ( 0.0000, 0.0000, 0.0000) 40 O 5.148928 7.776446 21.421286 ( 0.0000, 0.0000, 0.0000) 41 O -0.171991 6.253159 25.964301 ( 0.0000, 0.0000, 0.0000) 42 O 4.445386 7.789295 24.539605 ( 0.0000, 0.0000, 0.0000) 43 O 1.954268 7.745903 24.623154 ( 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 0.000387 -0.001759 21.392971 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195149 1.542640 21.449338 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207647 0.037163 24.873908 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005289 1.536416 24.671108 ( 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 0.000470 3.109656 21.405509 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198780 4.675871 21.449466 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196094 3.159544 25.188139 ( 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 0.000171 6.224255 21.480641 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198311 7.775921 21.466273 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.215970 6.218832 24.845742 ( 0.0000, 0.0000, 0.0000) 69 O 3.367984 6.355695 26.518523 ( 0.0000, 0.0000, 0.0000) 70 O 3.221558 3.168311 26.827975 ( 0.0000, 0.0000, 0.0000) 71 O 3.205242 -0.169335 26.552655 ( 0.0000, 0.0000, 0.0000) 72 O 1.958419 1.540414 24.750235 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004234 7.923276 24.770693 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002623 4.519658 24.798951 ( 0.0000, 0.0000, 0.0000) 75 O 0.602410 6.280178 27.194226 ( 0.0000, 0.0000, 0.0000) 76 H -0.118124 6.209774 27.855093 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:30:58 -3.63 +inf -551.166619 3 1 iter: 2 14:31:54 -3.98 -3.41 -551.218445 3 1 iter: 3 14:32:50 -4.20 -2.63 -551.199614 3 1 iter: 4 14:33:47 -4.66 -2.87 -551.159339 3 1 iter: 5 14:34:43 -5.45 -3.99 -551.157965 2 1 iter: 6 14:35:39 -5.87 -4.05 -551.157772 2 1 iter: 7 14:36:35 -5.83 -4.11 -551.157452 2 1 iter: 8 14:37:32 -5.86 -4.06 -551.159980 2 1 iter: 9 14:38:28 -6.23 -3.93 -551.158629 2 1 iter: 10 14:39:24 -6.75 -4.25 -551.158201 2 1 iter: 11 14:40:20 -6.90 -4.32 -551.158529 2 1 iter: 12 14:41:17 -6.87 -4.34 -551.158929 2 1 iter: 13 14:42:13 -6.88 -4.24 -551.158479 2 1 iter: 14 14:43:09 -7.20 -4.57 -551.158461 2 1 iter: 15 14:44:05 -7.51 -4.67 -551.158317 2 1 Converged after 15 iterations. Dipole moment: (-52.841055, -41.795587, -0.294272) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +446.139606 Potential: -612.709744 External: +0.000000 XC: -409.797647 Entropy (-ST): -1.745617 Local: +26.082276 -------------------------- Free energy: -552.031126 Extrapolated: -551.158317 Dipole-layer corrected work functions: 5.685205, 6.578001 eV Fermi level: -6.13160 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.23881 0.49666 0 341 -6.19734 0.43912 0 342 -6.16700 0.39172 0 343 -6.07264 0.23782 1 340 -6.18236 0.41616 1 341 -6.16866 0.39440 1 342 -6.13986 0.34709 1 343 -6.11017 0.29775 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00126 0.06377 -0.35897 1 O 0.00115 0.00528 0.48226 2 O -0.46024 -0.00730 -0.65766 3 O 0.46119 -0.00724 -0.65717 4 O 0.00535 0.00370 -0.00881 5 O -0.00793 -0.02769 0.18192 6 O -0.04992 0.00076 -0.02436 7 O 0.05037 0.00119 -0.03285 8 O 0.00031 -0.01107 0.03911 9 O 0.01028 -0.00228 0.01084 10 O -0.00372 -0.00239 -0.00891 11 O 0.00748 -0.00334 -0.01259 12 O 0.01315 -0.04273 -0.00212 13 O 0.00564 0.01965 0.00577 14 O 0.00111 -0.04180 -0.35933 15 O 0.00245 0.00679 0.51090 16 O -0.45525 0.00760 -0.65815 17 O 0.45458 0.00684 -0.65686 18 O 0.00676 -0.00391 0.01559 19 O -0.00769 0.00242 0.20630 20 O -0.03473 -0.00319 -0.04009 21 O 0.03448 0.00032 -0.03878 22 O 0.00113 0.00551 0.01506 23 O -0.00012 0.01088 0.01682 24 O -0.00553 -0.01349 -0.01354 25 O 0.00427 -0.00893 -0.01186 26 O 0.00082 -0.00010 -0.02166 27 O -0.01314 0.02251 0.01371 28 O -0.01408 0.03510 0.02323 29 O 0.00167 -0.01493 -0.36114 30 O -0.00144 -0.00893 0.48422 31 O -0.45618 -0.00170 -0.66665 32 O 0.45606 -0.00119 -0.66633 33 O 0.00481 0.00711 0.00002 34 O 0.00014 0.05207 0.62617 35 O 0.01140 0.00893 -0.07601 36 O -0.01138 0.00345 -0.07747 37 O 0.00006 0.01496 -0.02037 38 O -0.01132 -0.00588 0.03387 39 O -0.00330 0.00519 -0.00816 40 O -0.00251 0.00903 -0.01715 41 O 0.01986 -0.03212 -0.08852 42 O -0.00627 -0.01021 0.03053 43 O 0.01601 0.00339 0.00229 44 O -0.00003 -0.00760 1.43496 45 O -0.00042 -0.00066 1.40346 46 O -0.00055 0.00405 1.43530 47 Ru 0.00033 0.00078 1.65033 48 Ru -0.00178 0.04534 -2.38329 49 Ru -0.00285 -0.08162 0.29477 50 Ru 0.00086 0.02166 -0.40198 51 Ru 0.00018 -0.00291 0.02327 52 Ru 0.00430 0.00495 0.00309 53 Ru 0.00275 -0.00864 -0.00663 54 Ru 0.00503 0.00241 0.02072 55 Ru 0.00020 -0.00235 1.64897 56 Ru 0.00089 -0.04570 -2.37325 57 Ru -0.00676 0.00757 0.29589 58 Ru -0.00385 0.18142 -0.30551 59 Ru 0.00045 -0.00616 0.01421 60 Ru 0.00318 0.00624 0.00725 61 Ti -0.00356 0.01741 -0.00389 62 Ru 0.00045 0.00379 1.64251 63 Ru 0.00033 0.00334 -2.39763 64 Ru 0.00250 0.07649 0.30386 65 Ru -0.00367 -0.20991 -0.32488 66 Ru 0.00108 -0.00320 0.02946 67 Ru 0.00006 -0.00544 0.00207 68 Ru -0.01561 0.00545 0.00761 69 O -0.00916 0.00259 -0.00261 70 O 0.00981 -0.01859 0.00340 71 O 0.00176 0.01667 0.00357 72 O -0.01641 0.01876 0.00093 73 Ti 0.00198 0.02011 0.01914 74 Ti 0.00343 -0.01445 -0.00485 75 O 0.01577 0.01901 0.04885 76 H -0.02230 -0.01247 0.03031 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O OTi O O O O Ti ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196913 -0.004621 20.161630 ( 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 0.007300 0.032867 23.351010 ( 0.0000, 0.0000, 0.0000) 9 O 3.188874 0.020943 22.740864 ( 0.0000, 0.0000, 0.0000) 10 O 1.233882 1.551148 21.394762 ( 0.0000, 0.0000, 0.0000) 11 O 5.160985 1.550872 21.400702 ( 0.0000, 0.0000, 0.0000) 12 O 0.004227 0.017908 25.897685 ( 0.0000, 0.0000, 0.0000) 13 O 4.448626 1.539713 24.746667 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196516 3.113838 20.175017 ( 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 0.010641 3.068286 23.363870 ( 0.0000, 0.0000, 0.0000) 23 O 3.194338 3.104051 22.552973 ( 0.0000, 0.0000, 0.0000) 24 O 1.234494 4.672027 21.414247 ( 0.0000, 0.0000, 0.0000) 25 O 5.161508 4.671540 21.414749 ( 0.0000, 0.0000, 0.0000) 26 O 0.010633 3.087420 25.898761 ( 0.0000, 0.0000, 0.0000) 27 O 4.457168 4.675133 24.677873 ( 0.0000, 0.0000, 0.0000) 28 O 1.938147 4.726527 24.767412 ( 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 3.198630 6.222312 20.165576 ( 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 0.000877 6.218213 23.364319 ( 0.0000, 0.0000, 0.0000) 38 O 3.192318 6.211971 22.734819 ( 0.0000, 0.0000, 0.0000) 39 O 1.246770 7.774199 21.418611 ( 0.0000, 0.0000, 0.0000) 40 O 5.148946 7.776104 21.421384 ( 0.0000, 0.0000, 0.0000) 41 O -0.167374 6.252080 25.960342 ( 0.0000, 0.0000, 0.0000) 42 O 4.445347 7.789130 24.541185 ( 0.0000, 0.0000, 0.0000) 43 O 1.954526 7.747264 24.622231 ( 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 0.000399 -0.001971 21.393722 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195253 1.542703 21.449497 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207647 0.037529 24.874620 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005350 1.535865 24.672302 ( 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 0.000487 3.109343 21.405400 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198873 4.676004 21.450067 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195912 3.160116 25.187973 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000295 6.224171 21.481645 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198391 7.775986 21.466777 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.215199 6.219236 24.846330 ( 0.0000, 0.0000, 0.0000) 69 O 3.365575 6.355921 26.518954 ( 0.0000, 0.0000, 0.0000) 70 O 3.221388 3.167617 26.828006 ( 0.0000, 0.0000, 0.0000) 71 O 3.205096 -0.168560 26.553315 ( 0.0000, 0.0000, 0.0000) 72 O 1.958618 1.541166 24.750343 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004140 7.923913 24.769785 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002724 4.517053 24.795529 ( 0.0000, 0.0000, 0.0000) 75 O 0.603545 6.280282 27.192024 ( 0.0000, 0.0000, 0.0000) 76 H -0.117270 6.209707 27.852512 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:46:13 -3.56 +inf -551.186232 3 1 iter: 2 14:47:09 -3.03 -2.83 -553.706052 3 1 iter: 3 14:48:05 -3.24 -1.94 -551.180397 3 1 iter: 4 14:49:02 -3.98 -2.89 -551.170389 3 1 iter: 5 14:49:58 -4.62 -3.35 -551.162451 2 1 iter: 6 14:50:54 -5.02 -3.66 -551.159507 2 1 iter: 7 14:51:50 -5.49 -4.03 -551.160049 2 1 iter: 8 14:52:47 -5.70 -3.98 -551.159139 2 1 iter: 9 14:53:43 -5.87 -4.22 -551.158816 2 1 iter: 10 14:54:39 -6.22 -4.35 -551.159140 2 1 iter: 11 14:55:35 -6.39 -4.42 -551.158691 2 1 iter: 12 14:56:31 -6.78 -4.65 -551.158572 2 1 iter: 13 14:57:28 -7.15 -4.45 -551.159186 2 1 iter: 14 14:58:24 -7.30 -4.42 -551.158723 2 1 iter: 15 14:59:20 -7.49 -4.82 -551.158990 2 1 Converged after 15 iterations. Dipole moment: (-52.984770, -41.782696, -0.295063) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +446.376190 Potential: -612.895291 External: +0.000000 XC: -409.846079 Entropy (-ST): -1.745564 Local: +26.078972 -------------------------- Free energy: -552.031772 Extrapolated: -551.158990 Dipole-layer corrected work functions: 5.685265, 6.580459 eV Fermi level: -6.13286 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.24008 0.49668 0 341 -6.19923 0.44006 0 342 -6.16843 0.39200 0 343 -6.07409 0.23811 1 340 -6.18339 0.41580 1 341 -6.16954 0.39379 1 342 -6.14087 0.34667 1 343 -6.11130 0.29754 Gap: 0.023 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00128 0.06405 -0.35915 1 O 0.00107 0.00549 0.48218 2 O -0.46062 -0.00721 -0.65741 3 O 0.46152 -0.00716 -0.65695 4 O 0.00329 0.00118 -0.00082 5 O -0.00778 -0.02886 0.18669 6 O -0.05002 0.00130 -0.02529 7 O 0.05075 0.00179 -0.03293 8 O 0.00158 -0.00362 -0.00900 9 O 0.01035 0.00085 0.00280 10 O -0.00883 -0.00582 0.00139 11 O 0.01206 -0.00545 -0.00177 12 O 0.01063 -0.02747 0.03170 13 O 0.01076 0.00822 0.00720 14 O 0.00116 -0.04258 -0.35997 15 O 0.00230 0.00663 0.51087 16 O -0.45555 0.00749 -0.65788 17 O 0.45488 0.00673 -0.65663 18 O 0.00598 -0.00115 0.01031 19 O -0.00763 0.00280 0.20472 20 O -0.03508 -0.00328 -0.04023 21 O 0.03492 0.00018 -0.03842 22 O 0.00400 0.01167 -0.01891 23 O 0.00083 0.00959 0.00509 24 O 0.00063 -0.01081 -0.00859 25 O 0.00001 -0.01008 -0.00645 26 O -0.00492 0.00235 0.01040 27 O -0.00276 0.01777 0.01620 28 O -0.00446 0.02898 0.01834 29 O 0.00162 -0.01462 -0.36133 30 O -0.00146 -0.00902 0.48430 31 O -0.45650 -0.00168 -0.66635 32 O 0.45638 -0.00115 -0.66607 33 O 0.00353 0.00682 -0.00469 34 O 0.00067 0.05193 0.62682 35 O 0.01144 0.00861 -0.07712 36 O -0.01132 0.00318 -0.07800 37 O -0.00202 0.01172 -0.01577 38 O -0.00649 -0.00772 0.01459 39 O -0.00149 0.00748 0.00112 40 O -0.00238 0.01278 -0.01197 41 O 0.01430 -0.02745 -0.07518 42 O -0.01145 -0.00459 0.02811 43 O 0.01925 -0.00293 0.00603 44 O -0.00003 -0.00726 1.43366 45 O -0.00044 -0.00065 1.40209 46 O -0.00056 0.00373 1.43410 47 Ru 0.00032 0.00106 1.65080 48 Ru -0.00163 0.04514 -2.38435 49 Ru -0.00268 -0.08171 0.29341 50 Ru 0.00071 0.02048 -0.40110 51 Ru 0.00066 0.00094 0.01527 52 Ru 0.00408 0.00671 0.00855 53 Ru 0.00230 -0.00128 -0.00965 54 Ru 0.00023 0.00192 0.02182 55 Ru 0.00021 -0.00264 1.64950 56 Ru 0.00094 -0.04592 -2.37395 57 Ru -0.00633 0.00826 0.29988 58 Ru -0.00403 0.18305 -0.30362 59 Ru 0.00028 -0.00753 0.00669 60 Ru 0.00129 0.00860 0.00732 61 Ti -0.00338 0.01514 0.00252 62 Ru 0.00046 0.00379 1.64270 63 Ru 0.00037 0.00371 -2.39849 64 Ru 0.00257 0.07615 0.30682 65 Ru -0.00373 -0.21030 -0.32213 66 Ru -0.00089 -0.00478 -0.00383 67 Ru -0.00225 -0.01054 0.00151 68 Ru -0.01581 0.00891 0.00198 69 O -0.00943 0.00468 0.01132 70 O 0.01050 -0.01631 0.00020 71 O 0.00229 0.01923 0.00410 72 O -0.02035 0.00736 0.00215 73 Ti 0.00556 -0.01092 0.02712 74 Ti 0.00412 0.01858 0.01078 75 O 0.02409 0.01506 0.04961 76 H -0.03090 -0.01217 0.02199 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O OTi O O O O Ti Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197131 -0.004577 20.161558 ( 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 0.007186 0.032443 23.352204 ( 0.0000, 0.0000, 0.0000) 9 O 3.189262 0.021023 22.741372 ( 0.0000, 0.0000, 0.0000) 10 O 1.233804 1.550938 21.394596 ( 0.0000, 0.0000, 0.0000) 11 O 5.161181 1.550675 21.400563 ( 0.0000, 0.0000, 0.0000) 12 O 0.004722 0.017255 25.898322 ( 0.0000, 0.0000, 0.0000) 13 O 4.448652 1.540437 24.746873 ( 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 3.196826 3.113839 20.175750 ( 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 0.010620 3.067958 23.363906 ( 0.0000, 0.0000, 0.0000) 23 O 3.194292 3.104307 22.553728 ( 0.0000, 0.0000, 0.0000) 24 O 1.234391 4.671646 21.413854 ( 0.0000, 0.0000, 0.0000) 25 O 5.161641 4.671357 21.414474 ( 0.0000, 0.0000, 0.0000) 26 O 0.010553 3.086717 25.898736 ( 0.0000, 0.0000, 0.0000) 27 O 4.456831 4.675962 24.678264 ( 0.0000, 0.0000, 0.0000) 28 O 1.937265 4.727311 24.768166 ( 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 3.198788 6.222509 20.165809 ( 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 0.000739 6.218556 23.363507 ( 0.0000, 0.0000, 0.0000) 38 O 3.191711 6.211928 22.736043 ( 0.0000, 0.0000, 0.0000) 39 O 1.246765 7.774318 21.418349 ( 0.0000, 0.0000, 0.0000) 40 O 5.148926 7.776175 21.421229 ( 0.0000, 0.0000, 0.0000) 41 O -0.164167 6.251188 25.957851 ( 0.0000, 0.0000, 0.0000) 42 O 4.445167 7.788930 24.542508 ( 0.0000, 0.0000, 0.0000) 43 O 1.955064 7.747940 24.621852 ( 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 0.000427 -0.002113 21.394390 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195388 1.542883 21.449866 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207764 0.037823 24.874729 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005443 1.535645 24.673682 ( 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 0.000511 3.109056 21.405237 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198969 4.676245 21.450608 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195724 3.160812 25.187928 ( 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 0.000377 6.224046 21.482177 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198416 7.775812 21.467143 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.214476 6.219653 24.846875 ( 0.0000, 0.0000, 0.0000) 69 O 3.364560 6.356191 26.519523 ( 0.0000, 0.0000, 0.0000) 70 O 3.221673 3.166758 26.827997 ( 0.0000, 0.0000, 0.0000) 71 O 3.205082 -0.167635 26.553605 ( 0.0000, 0.0000, 0.0000) 72 O 1.958404 1.541857 24.750355 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004206 7.924614 24.769776 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002754 4.515252 24.793560 ( 0.0000, 0.0000, 0.0000) 75 O 0.603809 6.280800 27.193012 ( 0.0000, 0.0000, 0.0000) 76 H -0.118166 6.209273 27.852775 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:01:28 -3.78 +inf -551.218763 3 1 iter: 2 15:02:25 -2.52 -2.60 -559.660695 2 1 iter: 3 15:03:21 -2.73 -1.67 -551.217394 3 1 iter: 4 15:04:17 -3.44 -2.88 -551.174613 3 1 iter: 5 15:05:14 -4.01 -3.17 -551.167337 3 1 iter: 6 15:06:10 -4.41 -3.47 -551.161792 3 1 iter: 7 15:07:07 -4.79 -3.83 -551.159788 2 1 iter: 8 15:08:03 -5.30 -4.11 -551.161320 2 1 iter: 9 15:08:59 -5.47 -3.86 -551.159190 2 1 iter: 10 15:09:55 -5.86 -4.26 -551.159333 2 1 iter: 11 15:10:52 -6.10 -4.42 -551.159505 2 1 iter: 12 15:11:48 -6.21 -4.50 -551.158879 2 1 iter: 13 15:12:44 -6.54 -4.37 -551.158797 2 1 iter: 14 15:13:41 -6.86 -4.40 -551.159293 2 1 iter: 15 15:14:37 -7.13 -4.66 -551.159138 2 1 iter: 16 15:15:34 -7.28 -4.80 -551.158966 2 1 iter: 17 15:16:30 -7.48 -4.63 -551.159094 2 1 Converged after 17 iterations. Dipole moment: (-53.104928, -41.767801, -0.295474) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +446.296165 Potential: -612.829725 External: +0.000000 XC: -409.827788 Entropy (-ST): -1.746245 Local: +26.075376 -------------------------- Free energy: -552.032217 Extrapolated: -551.159094 Dipole-layer corrected work functions: 5.685608, 6.582051 eV Fermi level: -6.13383 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.24078 0.49633 0 341 -6.20093 0.44115 0 342 -6.16928 0.39181 0 343 -6.07504 0.23808 1 340 -6.18424 0.41561 1 341 -6.17050 0.39378 1 342 -6.14158 0.34625 1 343 -6.11217 0.29738 Gap: 0.023 eV Transition (v -> c): (s=0, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00131 0.06409 -0.35892 1 O 0.00096 0.00543 0.48265 2 O -0.46143 -0.00718 -0.65690 3 O 0.46228 -0.00713 -0.65646 4 O 0.00097 0.00019 0.00762 5 O -0.00761 -0.02939 0.19163 6 O -0.05050 0.00172 -0.02554 7 O 0.05146 0.00232 -0.03248 8 O 0.00209 0.00562 -0.02377 9 O 0.00853 0.00129 -0.00359 10 O -0.00356 -0.00585 0.00625 11 O 0.00642 -0.00469 0.00400 12 O 0.00872 -0.01842 0.03742 13 O 0.00891 -0.00099 0.00914 14 O 0.00121 -0.04325 -0.35994 15 O 0.00213 0.00663 0.51156 16 O -0.45633 0.00750 -0.65737 17 O 0.45565 0.00673 -0.65616 18 O 0.00481 0.00049 0.00277 19 O -0.00768 0.00232 0.20325 20 O -0.03576 -0.00342 -0.04003 21 O 0.03569 -0.00003 -0.03770 22 O 0.00485 0.01351 -0.02093 23 O 0.00072 0.00708 -0.00405 24 O 0.00317 -0.00653 -0.00335 25 O -0.00139 -0.00900 -0.00144 26 O -0.00539 0.01449 0.01613 27 O 0.00529 0.01255 0.01817 28 O 0.00057 0.01287 0.01608 29 O 0.00159 -0.01422 -0.36087 30 O -0.00153 -0.00896 0.48500 31 O -0.45730 -0.00174 -0.66583 32 O 0.45716 -0.00119 -0.66558 33 O 0.00189 0.00456 -0.00792 34 O 0.00108 0.05216 0.62756 35 O 0.01120 0.00851 -0.07793 36 O -0.01098 0.00311 -0.07826 37 O -0.00221 0.00669 0.00201 38 O -0.00099 -0.00784 0.00142 39 O 0.00041 0.00602 0.00774 40 O -0.00202 0.01057 -0.00614 41 O 0.02470 -0.01678 -0.00467 42 O -0.00484 0.00179 0.02293 43 O 0.00772 -0.00378 0.01075 44 O -0.00001 -0.00723 1.43061 45 O -0.00047 -0.00052 1.39900 46 O -0.00058 0.00356 1.43118 47 Ru 0.00032 0.00106 1.65274 48 Ru -0.00151 0.04504 -2.38621 49 Ru -0.00245 -0.08160 0.29370 50 Ru 0.00061 0.01944 -0.40028 51 Ru 0.00072 -0.00050 0.00027 52 Ru 0.00375 0.00622 0.00420 53 Ru 0.00060 0.00627 -0.00780 54 Ru -0.00338 -0.00296 0.00627 55 Ru 0.00020 -0.00271 1.65144 56 Ru 0.00101 -0.04609 -2.37601 57 Ru -0.00587 0.00882 0.30408 58 Ru -0.00414 0.18429 -0.30301 59 Ru 0.00086 -0.00542 -0.00417 60 Ru 0.00051 0.00599 0.00174 61 Ti -0.00321 0.00921 0.00095 62 Ru 0.00048 0.00387 1.64433 63 Ru 0.00042 0.00394 -2.40073 64 Ru 0.00283 0.07589 0.30749 65 Ru -0.00382 -0.21018 -0.32034 66 Ru -0.00260 -0.00382 -0.02506 67 Ru -0.00222 -0.00840 -0.00154 68 Ru -0.00810 0.01071 0.00294 69 O -0.00864 0.00334 0.01250 70 O 0.00998 -0.01267 0.00046 71 O 0.00279 0.01844 -0.00006 72 O -0.00987 -0.00173 0.00546 73 Ti 0.00678 -0.02839 0.03357 74 Ti 0.00280 0.03619 0.02812 75 O -0.01518 0.01510 0.01992 76 H -0.02730 -0.01159 -0.00119 Writing to Ti-ACD-OOH1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.307 3.306 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 411.796 411.796 0.9% | Hamiltonian: 15.613 0.004 0.0% | Atomic: 2.031 0.024 0.0% | XC Correction: 2.008 2.008 0.0% | Calculate atomic Hamiltonians: 0.254 0.254 0.0% | Communicate: 6.579 6.579 0.0% | Hartree integrate/restrict: 0.125 0.125 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.158 1.572 0.0% | Communicate bwd 0: 0.462 0.462 0.0% | Communicate bwd 1: 0.519 0.519 0.0% | Communicate fwd 0: 0.453 0.453 0.0% | Communicate fwd 1: 0.552 0.552 0.0% | fft: 0.274 0.274 0.0% | fft2: 0.327 0.327 0.0% | XC 3D grid: 2.446 2.446 0.0% | vbar: 0.015 0.015 0.0% | LCAO initialization: 50.939 5.182 0.0% | LCAO eigensolver: 24.207 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.618 6.618 0.0% | Orbital Layouts: 17.493 17.493 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.074 0.074 0.0% | LCAO to grid: 17.934 17.934 0.0% | Set positions (LCAO WFS): 3.616 2.875 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: 0.396 0.396 0.0% | mktci: 0.340 0.340 0.0% | Redistribute: 0.039 0.039 0.0% | SCF-cycle: 42101.702 1.802 0.0% | Davidson: 41422.492 7131.075 16.2% |-----| Apply hamiltonian: 1056.349 1056.349 2.4% || Subspace diag: 5957.413 0.443 0.0% | calc_h_matrix: 2423.956 1573.624 3.6% || Apply hamiltonian: 850.332 850.332 1.9% || diagonalize: 371.740 371.740 0.8% | rotate_psi: 3161.274 3161.274 7.2% |--| calc. matrices: 16979.260 11657.585 26.6% |----------| Apply hamiltonian: 5321.676 5321.676 12.1% |----| diagonalize: 3985.084 3985.084 9.1% |---| rotate_psi: 6313.312 6313.312 14.4% |-----| Density: 93.678 0.023 0.0% | Atomic density matrices: 10.691 10.691 0.0% | Mix: 3.719 3.719 0.0% | Multipole moments: 1.437 1.437 0.0% | Pseudo density: 77.809 77.792 0.2% | Symmetrize density: 0.017 0.017 0.0% | Hamiltonian: 422.937 0.105 0.0% | Atomic: 54.615 0.643 0.0% | XC Correction: 53.972 53.972 0.1% | Calculate atomic Hamiltonians: 6.583 6.583 0.0% | Communicate: 176.060 176.060 0.4% | Hartree integrate/restrict: 3.589 3.589 0.0% | Poisson: 114.854 43.551 0.1% | Communicate bwd 0: 13.014 13.014 0.0% | Communicate bwd 1: 14.394 14.394 0.0% | Communicate fwd 0: 12.525 12.525 0.0% | Communicate fwd 1: 15.415 15.415 0.0% | fft: 7.335 7.335 0.0% | fft2: 8.620 8.620 0.0% | XC 3D grid: 66.738 66.738 0.2% | vbar: 0.391 0.391 0.0% | Orthonormalize: 160.793 0.033 0.0% | calc_s_matrix: 28.176 28.176 0.1% | inverse-cholesky: 73.799 73.799 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 58.781 58.781 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1318.643 1318.643 3.0% || ------------------------------------------------------------------- Total: 43902.041 100.0% Memory usage: 518.67 MiB Date: Thu Sep 7 15:16:45 2023