___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node428.cluster Date: Wed Sep 13 22:30:48 2023 Arch: x86_64 Pid: 29833 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: 81.88 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 Ru O O OTi ORu OO O O Ti ORu OOTi OOu O O Ru O ORu O O Ru O Ou Ou O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200461 0.000438 20.160267 ( 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 0.046123 -0.009582 23.421520 ( 0.0000, 0.0000, 0.0000) 9 O 3.211005 -0.034272 22.569925 ( 0.0000, 0.0000, 0.0000) 10 O 1.226678 1.537844 21.429184 ( 0.0000, 0.0000, 0.0000) 11 O 5.174468 1.539052 21.432680 ( 0.0000, 0.0000, 0.0000) 12 O 0.037901 0.034396 25.856646 ( 0.0000, 0.0000, 0.0000) 13 O 4.505410 1.560914 24.725989 ( 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 3.200786 3.086622 20.162126 ( 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 0.035549 3.120992 23.420894 ( 0.0000, 0.0000, 0.0000) 23 O 3.201917 3.109705 22.579629 ( 0.0000, 0.0000, 0.0000) 24 O 1.254401 4.643473 21.426070 ( 0.0000, 0.0000, 0.0000) 25 O 5.170118 4.652643 21.437108 ( 0.0000, 0.0000, 0.0000) 26 O 0.036909 3.070516 25.850233 ( 0.0000, 0.0000, 0.0000) 27 O 4.537331 4.670324 24.767767 ( 0.0000, 0.0000, 0.0000) 28 O 1.954344 4.711858 24.838016 ( 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 3.207413 6.204114 20.129844 ( 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 0.045672 6.212751 23.419928 ( 0.0000, 0.0000, 0.0000) 38 O 3.217184 6.203888 22.656876 ( 0.0000, 0.0000, 0.0000) 39 O 1.254937 7.753760 21.414160 ( 0.0000, 0.0000, 0.0000) 40 O 5.167694 7.749692 21.416787 ( 0.0000, 0.0000, 0.0000) 41 O -0.035581 6.227063 26.018092 ( 0.0000, 0.0000, 0.0000) 42 O 4.542167 7.778289 24.774648 ( 0.0000, 0.0000, 0.0000) 43 O 1.948765 7.732229 24.835082 ( 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 0.008556 -0.025429 21.435909 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200361 1.542118 21.453740 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.238358 0.012399 25.156093 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.037565 1.556359 24.781296 ( 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 0.007833 3.103551 21.441886 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212238 4.677385 21.454385 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.051886 4.641687 24.736301 ( 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 0.018560 6.202363 21.454220 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210822 7.725737 21.448548 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.054415 7.804471 24.740333 ( 0.0000, 0.0000, 0.0000) 69 O 3.402564 6.184560 26.881509 ( 0.0000, 0.0000, 0.0000) 70 O 3.253824 3.082874 26.804028 ( 0.0000, 0.0000, 0.0000) 71 O 3.246546 -0.029758 26.797888 ( 0.0000, 0.0000, 0.0000) 72 O 1.966767 1.553041 24.737100 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.286850 6.227564 25.238125 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.239364 3.103176 25.161252 ( 0.0000, 0.0000, 0.0000) 75 O 0.188832 6.224431 27.441665 ( 0.0000, 0.0000, 0.0000) 76 H -0.744985 6.253784 27.767006 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:32:50 +0.48 +inf -774.540824 3 1 iter: 2 22:33:51 +2.43 -0.97 -3593.718622 34 1 iter: 3 22:34:51 +1.02 -0.47 -474.727005 3 1 iter: 4 22:35:51 +1.26 -0.89 -441.948483 36 1 iter: 5 22:36:51 +1.00 -0.97 -528.332357 35 1 iter: 6 22:37:51 +1.22 -0.98 -449.734285 3 1 iter: 7 22:38:51 +1.56 -1.09 -416.741562 34 1 iter: 8 22:39:52 +1.38 -1.23 -535.723269 3 1 iter: 9 22:40:52 +1.28 -1.23 -519.196370 33 1 iter: 10 22:41:52 +1.04 -1.36 -537.201879 33 1 iter: 11 22:42:52 +0.90 -1.45 -555.594255 4 1 iter: 12 22:43:53 +0.67 -1.42 -564.129497 37 1 iter: 13 22:44:53 +0.59 -1.37 -573.632707 35 1 iter: 14 22:45:53 +0.34 -1.39 -578.681565 3 1 iter: 15 22:46:53 +0.11 -1.39 -580.260879 3 1 iter: 16 22:47:53 -0.36 -1.38 -585.456892 37 1 iter: 17 22:48:53 -0.23 -1.29 -605.504659 33 1 iter: 18 22:49:53 -0.71 -1.25 -582.106480 3 1 iter: 19 22:50:53 -1.12 -1.33 -574.430429 34 1 iter: 20 22:51:53 -0.79 -1.33 -583.230974 4 1 iter: 21 22:52:53 -1.05 -1.37 -568.276697 35 1 iter: 22 22:53:53 -0.60 -1.35 -553.038411 36 1 iter: 23 22:54:53 -1.28 -1.60 -552.951038 3 1 iter: 24 22:55:53 -1.67 -1.62 -550.824916 3 1 iter: 25 22:56:53 -1.86 -1.67 -550.894407 4 1 iter: 26 22:57:53 -2.02 -1.69 -553.067515 4 1 iter: 27 22:58:53 -1.76 -1.65 -563.384633 4 1 iter: 28 22:59:53 -2.06 -1.50 -551.324220 4 1 iter: 29 23:00:53 -1.92 -1.78 -551.334878 3 1 iter: 30 23:01:53 -2.17 -1.87 -553.669955 4 1 iter: 31 23:02:53 -2.81 -1.73 -552.543756 4 1 iter: 32 23:03:53 -2.37 -1.79 -550.738394 4 1 iter: 33 23:04:53 -2.23 -1.96 -552.781923 3 1 iter: 34 23:05:53 -2.50 -1.86 -550.100476 3 1 iter: 35 23:06:53 -2.89 -2.19 -549.937236 4 1 iter: 36 23:07:53 -3.02 -2.43 -549.832784 3 1 iter: 37 23:08:53 -3.45 -2.46 -549.818304 3 1 iter: 38 23:09:53 -3.56 -2.50 -549.780356 3 1 iter: 39 23:10:53 -3.33 -2.54 -549.912076 4 1 iter: 40 23:11:53 -3.44 -2.46 -549.719219 3 1 iter: 41 23:12:53 -3.83 -2.80 -549.718570 3 1 iter: 42 23:13:53 -3.96 -2.89 -549.706634 3 1 iter: 43 23:14:54 -4.23 -2.97 -549.722160 3 1 iter: 44 23:15:54 -3.97 -2.91 -549.701201 3 1 iter: 45 23:16:54 -4.24 -3.09 -549.773755 3 1 iter: 46 23:17:54 -4.38 -2.73 -549.704358 2 1 iter: 47 23:18:54 -4.85 -3.28 -549.706748 2 1 iter: 48 23:19:54 -4.89 -3.31 -549.710429 2 1 iter: 49 23:20:54 -4.77 -3.29 -549.706957 3 1 iter: 50 23:21:54 -5.27 -3.45 -549.704891 3 1 iter: 51 23:22:54 -5.56 -3.58 -549.708449 2 1 iter: 52 23:23:54 -5.52 -3.50 -549.701588 2 1 iter: 53 23:24:54 -5.68 -3.66 -549.701571 3 1 iter: 54 23:25:54 -5.69 -3.75 -549.702705 2 1 iter: 55 23:26:54 -5.80 -3.93 -549.701943 2 1 iter: 56 23:27:54 -6.05 -3.82 -549.701932 3 1 iter: 57 23:28:54 -5.96 -3.87 -549.703841 2 1 iter: 58 23:29:54 -6.31 -4.06 -549.702582 2 1 iter: 59 23:30:54 -6.60 -4.12 -549.701971 2 1 iter: 60 23:31:54 -6.88 -3.98 -549.702558 2 1 iter: 61 23:32:54 -7.22 -4.14 -549.702492 2 1 iter: 62 23:33:54 -6.93 -4.13 -549.702944 2 1 iter: 63 23:34:54 -6.78 -4.11 -549.703519 2 1 iter: 64 23:35:54 -6.96 -4.38 -549.703224 2 1 iter: 65 23:36:55 -7.36 -4.47 -549.702696 2 1 iter: 66 23:37:55 -7.21 -4.34 -549.703545 2 1 iter: 67 23:38:55 -7.16 -4.48 -549.703694 2 1 iter: 68 23:39:55 -7.08 -4.46 -549.703743 2 1 iter: 69 23:40:55 -7.43 -4.25 -549.703462 2 1 Converged after 69 iterations. Dipole moment: (-82.352553, -43.580875, -0.664226) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +446.811271 Potential: -611.875274 External: +0.000000 XC: -409.879719 Entropy (-ST): -1.810144 Local: +26.145333 -------------------------- Free energy: -550.608534 Extrapolated: -549.703462 Dipole-layer corrected work functions: 5.687130, 7.702335 eV Fermi level: -6.69473 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.84755 0.54783 0 341 -6.77471 0.45995 0 342 -6.67440 0.29956 0 343 -6.66426 0.28293 1 340 -6.77188 0.45589 1 341 -6.70886 0.35684 1 342 -6.69524 0.33419 1 343 -6.67654 0.30310 No gap Forces in eV/Ang: 0 O 0.00031 -0.00134 -0.31725 1 O -0.00073 -0.00762 0.49178 2 O -0.45183 -0.00021 -0.65523 3 O 0.45097 -0.00043 -0.65532 4 O 0.00869 0.01782 -0.01544 5 O 0.00120 -0.02744 0.43201 6 O -0.02487 -0.00994 -0.08261 7 O 0.02712 -0.00801 -0.07487 8 O -0.02210 -0.06852 -0.00326 9 O -0.04674 0.05271 0.02136 10 O 0.04421 0.02834 0.04920 11 O 0.06956 0.00972 0.09208 12 O -0.04355 0.07229 0.00450 13 O -0.04713 -0.07059 0.07675 14 O -0.00002 -0.02229 -0.31702 15 O -0.00186 0.01482 0.49756 16 O -0.45422 -0.00154 -0.66248 17 O 0.45425 -0.00226 -0.66279 18 O 0.01200 -0.02363 -0.01329 19 O 0.00085 -0.08066 0.47293 20 O -0.00527 -0.04400 -0.09163 21 O 0.00856 -0.03577 -0.08319 22 O 0.07574 -0.03925 0.09029 23 O 0.02473 -0.00872 -0.01302 24 O -0.09120 0.13582 -0.06242 25 O 0.01236 0.04193 -0.04173 26 O -0.02089 0.06934 0.03296 27 O -0.02154 0.02839 0.04151 28 O -0.07998 -0.05864 -0.01890 29 O 0.00251 -0.00961 -0.32713 30 O -0.00480 0.00488 0.45591 31 O -0.45368 0.00096 -0.66227 32 O 0.45364 0.00176 -0.66299 33 O 0.00980 0.00143 0.04968 34 O 0.03175 -0.08184 0.59441 35 O -0.00960 0.02536 -0.08727 36 O 0.01280 0.01629 -0.07776 37 O -0.04753 -0.00285 -0.03045 38 O -0.02307 0.02722 0.13087 39 O -0.08082 -0.01456 0.02780 40 O 0.07093 0.01330 0.09031 41 O 0.08384 -0.03481 0.20448 42 O -0.10266 -0.11717 -0.01880 43 O 0.06511 -0.02131 -0.04112 44 O -0.00039 -0.00214 1.41657 45 O -0.00167 0.00801 1.41925 46 O 0.00058 0.00092 1.46320 47 Ru 0.00015 -0.00549 1.63067 48 Ru 0.00242 -0.00461 -2.39019 49 Ru 0.00252 -0.02052 0.32335 50 Ru 0.00533 0.02369 -0.25107 51 Ru 0.00480 0.04163 0.05659 52 Ru 0.02554 -0.03660 -0.03076 53 Ti -0.00415 -0.03083 -0.04085 54 Ru 0.00902 -0.03153 -0.04328 55 Ru -0.00004 0.00483 1.63060 56 Ru 0.00262 -0.03467 -2.41535 57 Ru 0.00492 -0.01467 0.33222 58 Ru -0.00446 0.05226 -0.26830 59 Ru 0.01140 0.04177 0.00249 60 Ru -0.02829 0.03705 0.02531 61 Ru 0.06323 -0.09310 -0.08319 62 Ru -0.00073 -0.00038 1.64694 63 Ru 0.00102 0.03677 -2.41242 64 Ru 0.01092 -0.03453 0.02701 65 Ru -0.00608 -0.02633 -0.27360 66 Ru -0.04768 0.03378 -0.07775 67 Ru 0.00730 -0.01340 0.02041 68 Ru 0.01317 0.05432 -0.14616 69 O 0.12411 0.05163 -0.02039 70 O -0.00072 0.00289 -0.03209 71 O 0.02842 0.08153 0.00982 72 O 0.01358 0.02487 0.05589 73 Ti 0.03429 -0.08986 0.02258 74 Ti -0.02932 0.04225 -0.03389 75 O -0.14836 0.00901 -0.14679 76 H -0.01127 -0.00987 -0.02527 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O O OTi ORu OO O O Ti ORu OOTi OOu O O Ru O ORu O O Ru O Ou Ou O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200585 0.000693 20.160047 ( 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 0.045807 -0.010561 23.421474 ( 0.0000, 0.0000, 0.0000) 9 O 3.210337 -0.033519 22.570230 ( 0.0000, 0.0000, 0.0000) 10 O 1.227309 1.538248 21.429887 ( 0.0000, 0.0000, 0.0000) 11 O 5.175461 1.539191 21.433995 ( 0.0000, 0.0000, 0.0000) 12 O 0.037278 0.035429 25.856710 ( 0.0000, 0.0000, 0.0000) 13 O 4.504737 1.559905 24.727086 ( 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 3.200958 3.086284 20.161936 ( 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 0.036631 3.120432 23.422184 ( 0.0000, 0.0000, 0.0000) 23 O 3.202270 3.109581 22.579443 ( 0.0000, 0.0000, 0.0000) 24 O 1.253099 4.645414 21.425179 ( 0.0000, 0.0000, 0.0000) 25 O 5.170295 4.653242 21.436512 ( 0.0000, 0.0000, 0.0000) 26 O 0.036610 3.071507 25.850703 ( 0.0000, 0.0000, 0.0000) 27 O 4.537023 4.670729 24.768360 ( 0.0000, 0.0000, 0.0000) 28 O 1.953202 4.711020 24.837746 ( 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 3.207553 6.204135 20.130554 ( 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 0.044993 6.212710 23.419493 ( 0.0000, 0.0000, 0.0000) 38 O 3.216854 6.204277 22.658745 ( 0.0000, 0.0000, 0.0000) 39 O 1.253783 7.753552 21.414557 ( 0.0000, 0.0000, 0.0000) 40 O 5.168708 7.749882 21.418077 ( 0.0000, 0.0000, 0.0000) 41 O -0.034384 6.226566 26.021013 ( 0.0000, 0.0000, 0.0000) 42 O 4.540700 7.776615 24.774379 ( 0.0000, 0.0000, 0.0000) 43 O 1.949695 7.731925 24.834494 ( 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 0.008624 -0.024834 21.436717 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200726 1.541595 21.453300 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.238299 0.011959 25.155509 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.037694 1.555909 24.780678 ( 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 0.007995 3.104148 21.441922 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.211833 4.677914 21.454746 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.052789 4.640357 24.735113 ( 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 0.017879 6.202846 21.453109 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210927 7.725546 21.448840 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.054603 7.805247 24.738245 ( 0.0000, 0.0000, 0.0000) 69 O 3.404337 6.185298 26.881217 ( 0.0000, 0.0000, 0.0000) 70 O 3.253814 3.082916 26.803570 ( 0.0000, 0.0000, 0.0000) 71 O 3.246952 -0.028593 26.798028 ( 0.0000, 0.0000, 0.0000) 72 O 1.966961 1.553397 24.737899 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.287340 6.226280 25.238448 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.238945 3.103780 25.160768 ( 0.0000, 0.0000, 0.0000) 75 O 0.186712 6.224560 27.439568 ( 0.0000, 0.0000, 0.0000) 76 H -0.745146 6.253643 27.766645 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:43:10 -3.44 +inf -549.902255 3 1 iter: 2 23:44:10 -2.06 -2.37 -576.252458 37 1 iter: 3 23:45:11 -2.57 -1.36 -553.063582 3 1 iter: 4 23:46:11 -2.48 -1.87 -549.771753 4 1 iter: 5 23:47:11 -3.27 -2.87 -549.717593 3 1 iter: 6 23:48:11 -3.84 -3.23 -549.718516 3 1 iter: 7 23:49:11 -4.16 -3.39 -549.706694 3 1 iter: 8 23:50:12 -4.76 -3.54 -549.708768 2 1 iter: 9 23:51:12 -5.05 -3.80 -549.711453 2 1 iter: 10 23:52:12 -5.15 -3.68 -549.707763 2 1 iter: 11 23:53:13 -5.50 -3.98 -549.709040 2 1 iter: 12 23:54:13 -5.75 -4.00 -549.711470 3 1 iter: 13 23:55:13 -6.02 -3.79 -549.709960 2 1 iter: 14 23:56:13 -6.16 -3.85 -549.707957 2 1 iter: 15 23:57:13 -6.35 -4.37 -549.708736 2 1 iter: 16 23:58:13 -6.61 -4.30 -549.708042 2 1 iter: 17 23:59:14 -6.96 -4.66 -549.707863 2 1 iter: 18 00:00:14 -7.29 -4.55 -549.708143 2 1 iter: 19 00:01:14 -7.46 -4.64 -549.708036 2 1 Converged after 19 iterations. Dipole moment: (-82.425251, -43.773227, -0.664412) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +447.113227 Potential: -612.103286 External: +0.000000 XC: -409.944724 Entropy (-ST): -1.811122 Local: +26.132308 -------------------------- Free energy: -550.613598 Extrapolated: -549.708036 Dipole-layer corrected work functions: 5.686469, 7.702237 eV Fermi level: -6.69435 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.84722 0.54787 0 341 -6.77411 0.45964 0 342 -6.67347 0.29866 0 343 -6.66367 0.28259 1 340 -6.77159 0.45602 1 341 -6.70832 0.35657 1 342 -6.69477 0.33403 1 343 -6.67604 0.30289 No gap Forces in eV/Ang: 0 O 0.00026 -0.00025 -0.32204 1 O -0.00087 -0.00770 0.49102 2 O -0.45070 -0.00021 -0.65075 3 O 0.44989 -0.00037 -0.65082 4 O 0.00985 0.01178 -0.00792 5 O 0.00125 -0.02350 0.43434 6 O -0.02453 -0.00981 -0.08332 7 O 0.02694 -0.00809 -0.07570 8 O -0.01781 -0.05598 -0.00565 9 O -0.04326 0.04156 0.01334 10 O 0.04243 0.02893 0.04603 11 O 0.05107 0.01213 0.08097 12 O -0.03918 0.04421 -0.01167 13 O -0.03476 -0.06190 0.06935 14 O -0.00005 -0.02213 -0.32165 15 O -0.00195 0.01461 0.49661 16 O -0.45312 -0.00148 -0.65797 17 O 0.45312 -0.00213 -0.65844 18 O 0.01048 -0.02083 -0.00766 19 O 0.00099 -0.08162 0.47190 20 O -0.00569 -0.04358 -0.09141 21 O 0.00925 -0.03549 -0.08244 22 O 0.06667 -0.03111 0.06399 23 O 0.02281 -0.00473 -0.02290 24 O -0.06328 0.10835 -0.05418 25 O -0.00123 0.03468 -0.03415 26 O -0.02420 0.04959 0.01443 27 O -0.00952 0.02028 0.03500 28 O -0.05900 -0.04941 -0.02158 29 O 0.00260 -0.00931 -0.33186 30 O -0.00483 0.00494 0.45597 31 O -0.45262 0.00095 -0.65779 32 O 0.45253 0.00169 -0.65847 33 O 0.00952 0.00351 0.03672 34 O 0.02893 -0.07742 0.58549 35 O -0.00958 0.02472 -0.08656 36 O 0.01295 0.01588 -0.07706 37 O -0.04277 -0.00212 -0.03398 38 O -0.02942 0.02866 0.12654 39 O -0.05933 -0.00821 0.02720 40 O 0.04470 0.01556 0.08168 41 O 0.07189 -0.02329 0.09245 42 O -0.06215 -0.10276 -0.02223 43 O 0.03347 -0.01846 -0.04147 44 O -0.00048 -0.00250 1.41507 45 O -0.00156 0.00820 1.41765 46 O 0.00050 0.00108 1.46229 47 Ru 0.00011 -0.00542 1.63591 48 Ru 0.00236 -0.00439 -2.38954 49 Ru 0.00261 -0.02123 0.31927 50 Ru 0.00538 0.02224 -0.25156 51 Ru 0.01344 0.03574 0.03916 52 Ru 0.02820 -0.01490 -0.02124 53 Ti -0.00372 -0.03444 -0.01378 54 Ru -0.00355 -0.00513 -0.02597 55 Ru -0.00006 0.00475 1.63596 56 Ru 0.00263 -0.03549 -2.41454 57 Ru 0.00503 -0.01351 0.33109 58 Ru -0.00451 0.05033 -0.27177 59 Ru 0.01372 0.03662 0.00462 60 Ru -0.02706 0.03709 0.02699 61 Ru 0.02598 -0.04865 -0.04460 62 Ru -0.00075 -0.00035 1.65261 63 Ru 0.00123 0.03737 -2.41171 64 Ru 0.01132 -0.03414 0.03253 65 Ru -0.00592 -0.02444 -0.27605 66 Ru -0.04363 0.03034 -0.05802 67 Ru 0.00051 -0.01667 0.02941 68 Ru 0.00609 0.00482 -0.08557 69 O 0.12293 0.04637 0.01116 70 O -0.00249 0.00778 -0.02909 71 O 0.02519 0.08102 -0.00610 72 O 0.00127 0.02119 0.04748 73 Ti 0.02621 -0.07745 0.00028 74 Ti -0.01551 0.02390 -0.02850 75 O -0.08230 0.01301 -0.08832 76 H -0.06678 -0.00794 -0.01316 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O O OTi ORu OO O O Ti ORu OOTi OOu O O Ru O ORu O O Ru O Ou Ou O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201170 0.001462 20.159498 ( 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 0.044690 -0.014064 23.421154 ( 0.0000, 0.0000, 0.0000) 9 O 3.207687 -0.030901 22.571111 ( 0.0000, 0.0000, 0.0000) 10 O 1.229893 1.539993 21.432702 ( 0.0000, 0.0000, 0.0000) 11 O 5.178723 1.539902 21.438997 ( 0.0000, 0.0000, 0.0000) 12 O 0.034867 0.038364 25.856154 ( 0.0000, 0.0000, 0.0000) 13 O 4.502519 1.556080 24.731350 ( 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 3.201606 3.084998 20.161421 ( 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 0.040749 3.118474 23.426299 ( 0.0000, 0.0000, 0.0000) 23 O 3.203668 3.109258 22.578149 ( 0.0000, 0.0000, 0.0000) 24 O 1.249011 4.652224 21.421824 ( 0.0000, 0.0000, 0.0000) 25 O 5.170346 4.655407 21.434375 ( 0.0000, 0.0000, 0.0000) 26 O 0.035177 3.074690 25.851748 ( 0.0000, 0.0000, 0.0000) 27 O 4.536336 4.672031 24.770538 ( 0.0000, 0.0000, 0.0000) 28 O 1.949438 4.707945 24.836465 ( 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 3.208132 6.204328 20.132896 ( 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 0.042361 6.212575 23.417469 ( 0.0000, 0.0000, 0.0000) 38 O 3.215132 6.205997 22.666442 ( 0.0000, 0.0000, 0.0000) 39 O 1.249994 7.752997 21.416208 ( 0.0000, 0.0000, 0.0000) 40 O 5.171655 7.750803 21.423099 ( 0.0000, 0.0000, 0.0000) 41 O -0.029923 6.225050 26.027645 ( 0.0000, 0.0000, 0.0000) 42 O 4.536564 7.770264 24.773066 ( 0.0000, 0.0000, 0.0000) 43 O 1.952013 7.730782 24.831989 ( 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 0.009358 -0.022617 21.439248 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202408 1.540492 21.451927 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.238070 0.009908 25.154425 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.037596 1.555354 24.778946 ( 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 0.008804 3.106411 21.442182 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210185 4.680158 21.456364 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.054706 4.637002 24.732057 ( 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 0.015202 6.204713 21.449416 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211020 7.724568 21.450535 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.055038 7.805997 24.732506 ( 0.0000, 0.0000, 0.0000) 69 O 3.411786 6.188152 26.881600 ( 0.0000, 0.0000, 0.0000) 70 O 3.253680 3.083341 26.801782 ( 0.0000, 0.0000, 0.0000) 71 O 3.248506 -0.023686 26.797806 ( 0.0000, 0.0000, 0.0000) 72 O 1.967151 1.554713 24.740849 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.289001 6.221479 25.238671 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.237879 3.105396 25.158994 ( 0.0000, 0.0000, 0.0000) 75 O 0.181121 6.225310 27.433682 ( 0.0000, 0.0000, 0.0000) 76 H -0.748673 6.253145 27.765737 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:03:29 -2.55 +inf -549.891727 4 1 iter: 2 00:04:29 -2.42 -2.58 -558.260593 4 1 iter: 3 00:05:29 -2.67 -1.65 -549.863783 4 1 iter: 4 00:06:30 -3.20 -2.44 -549.728759 3 1 iter: 5 00:07:30 -3.97 -2.92 -549.719193 3 1 iter: 6 00:08:30 -4.27 -3.11 -549.720769 3 1 iter: 7 00:09:30 -4.66 -3.45 -549.714567 3 1 iter: 8 00:10:30 -4.44 -3.22 -549.717333 2 1 iter: 9 00:11:30 -4.65 -3.64 -549.719856 2 1 iter: 10 00:12:30 -4.85 -3.51 -549.721957 3 1 iter: 11 00:13:30 -4.96 -3.46 -549.715318 2 1 iter: 12 00:14:31 -5.37 -3.46 -549.717633 2 1 iter: 13 00:15:31 -5.60 -3.85 -549.719060 2 1 iter: 14 00:16:31 -5.93 -3.90 -549.717274 2 1 iter: 15 00:17:31 -6.10 -4.16 -549.716713 2 1 iter: 16 00:18:31 -6.30 -4.15 -549.717686 2 1 iter: 17 00:19:31 -6.45 -4.23 -549.716643 2 1 iter: 18 00:20:32 -6.61 -4.19 -549.717503 2 1 iter: 19 00:21:32 -6.62 -4.04 -549.716954 2 1 iter: 20 00:22:32 -6.80 -4.38 -549.717098 2 1 iter: 21 00:23:33 -6.86 -4.54 -549.716577 2 1 iter: 22 00:24:33 -7.11 -4.39 -549.717299 2 1 iter: 23 00:25:33 -7.43 -4.63 -549.717033 2 1 Converged after 23 iterations. Dipole moment: (-82.598641, -44.433238, -0.665005) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +447.264349 Potential: -612.176088 External: +0.000000 XC: -410.030447 Entropy (-ST): -1.809140 Local: +26.129723 -------------------------- Free energy: -550.621603 Extrapolated: -549.717033 Dipole-layer corrected work functions: 5.686761, 7.704329 eV Fermi level: -6.69554 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.84887 0.54833 0 341 -6.77594 0.46055 0 342 -6.67312 0.29611 0 343 -6.66486 0.28258 1 340 -6.77412 0.45795 1 341 -6.70943 0.35643 1 342 -6.69596 0.33402 1 343 -6.67699 0.30249 No gap Forces in eV/Ang: 0 O 0.00010 0.00286 -0.32107 1 O -0.00132 -0.00855 0.49193 2 O -0.44986 -0.00019 -0.65187 3 O 0.44926 -0.00018 -0.65213 4 O 0.00922 -0.00900 0.02149 5 O 0.00256 -0.01166 0.45069 6 O -0.02330 -0.00937 -0.08441 7 O 0.02605 -0.00878 -0.07666 8 O 0.00054 0.01155 -0.00061 9 O -0.02469 -0.00192 -0.01535 10 O 0.02411 0.02527 0.02644 11 O -0.00872 0.02262 0.03139 12 O -0.02067 -0.04364 -0.04862 13 O 0.01984 -0.01633 0.03493 14 O -0.00010 -0.02089 -0.32122 15 O -0.00198 0.01455 0.49707 16 O -0.45249 -0.00115 -0.65951 17 O 0.45218 -0.00169 -0.66006 18 O 0.00464 -0.00375 0.01650 19 O 0.00057 -0.08194 0.47542 20 O -0.00559 -0.04274 -0.09011 21 O 0.01000 -0.03476 -0.07902 22 O 0.01920 -0.01301 -0.03829 23 O 0.01330 0.01005 -0.03958 24 O 0.02508 0.01813 -0.02742 25 O -0.03710 0.00789 -0.00606 26 O -0.02123 -0.02351 -0.01539 27 O 0.02304 -0.01078 0.01177 28 O 0.02415 -0.00571 -0.01599 29 O 0.00309 -0.00852 -0.33320 30 O -0.00524 0.00491 0.45960 31 O -0.45198 0.00079 -0.65923 32 O 0.45173 0.00132 -0.65992 33 O 0.00453 0.00824 -0.01667 34 O 0.02025 -0.06434 0.55910 35 O -0.00798 0.02316 -0.08600 36 O 0.01180 0.01534 -0.07545 37 O -0.01642 -0.00421 -0.03468 38 O -0.02780 0.02295 0.06906 39 O 0.02534 0.01436 0.01619 40 O -0.04649 0.02647 0.04681 41 O 0.01889 -0.00739 -0.25226 42 O 0.06022 -0.03700 -0.02275 43 O -0.05881 -0.01414 -0.03041 44 O -0.00083 -0.00394 1.41583 45 O -0.00119 0.00940 1.41815 46 O 0.00045 0.00137 1.46414 47 Ru -0.00003 -0.00564 1.63269 48 Ru 0.00232 -0.00369 -2.39070 49 Ru 0.00288 -0.02296 0.31064 50 Ru 0.00499 0.01584 -0.24653 51 Ru 0.03033 0.01534 0.01045 52 Ru 0.02988 0.02769 0.01359 53 Ti -0.00149 -0.03333 0.02508 54 Ru -0.02661 0.03452 0.04965 55 Ru -0.00014 0.00514 1.63320 56 Ru 0.00261 -0.03834 -2.41690 57 Ru 0.00551 -0.00999 0.33180 58 Ru -0.00443 0.04151 -0.27381 59 Ru 0.01881 0.02461 0.00840 60 Ru -0.02031 0.05350 0.03166 61 Ru -0.04651 0.03091 0.05979 62 Ru -0.00064 -0.00042 1.65068 63 Ru 0.00201 0.03966 -2.41394 64 Ru 0.01264 -0.03359 0.04757 65 Ru -0.00505 -0.01670 -0.27781 66 Ru -0.02783 0.02301 -0.00278 67 Ru -0.01863 -0.02924 0.06803 68 Ru -0.01202 -0.08011 0.04815 69 O 0.10471 0.01855 0.01890 70 O -0.00710 0.02251 -0.02775 71 O 0.01163 0.05423 -0.02208 72 O -0.04217 0.00501 0.01030 73 Ti 0.00637 -0.02930 0.01132 74 Ti 0.01363 -0.03513 -0.00360 75 O -0.01242 0.02202 0.17708 76 H -0.09582 -0.00634 -0.02890 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O O OTi ORu OO O O Ti ORu OOTi OOu O O Ru O ORu O O Ru O Ou ORu O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201387 0.001486 20.159680 ( 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 0.044500 -0.014512 23.421110 ( 0.0000, 0.0000, 0.0000) 9 O 3.206901 -0.030458 22.571073 ( 0.0000, 0.0000, 0.0000) 10 O 1.230651 1.540624 21.433537 ( 0.0000, 0.0000, 0.0000) 11 O 5.179209 1.540325 21.440289 ( 0.0000, 0.0000, 0.0000) 12 O 0.034170 0.038352 25.855461 ( 0.0000, 0.0000, 0.0000) 13 O 4.502391 1.555202 24.732557 ( 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 3.201782 3.084729 20.161547 ( 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 0.041715 3.117935 23.426535 ( 0.0000, 0.0000, 0.0000) 23 O 3.204087 3.109329 22.577436 ( 0.0000, 0.0000, 0.0000) 24 O 1.248578 4.653700 21.420862 ( 0.0000, 0.0000, 0.0000) 25 O 5.169898 4.655898 21.433913 ( 0.0000, 0.0000, 0.0000) 26 O 0.034668 3.074958 25.851797 ( 0.0000, 0.0000, 0.0000) 27 O 4.536492 4.672124 24.771083 ( 0.0000, 0.0000, 0.0000) 28 O 1.949082 4.707334 24.836052 ( 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 3.208288 6.204464 20.133093 ( 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 0.041689 6.212489 23.416676 ( 0.0000, 0.0000, 0.0000) 38 O 3.214503 6.206586 22.668653 ( 0.0000, 0.0000, 0.0000) 39 O 1.249648 7.753081 21.416701 ( 0.0000, 0.0000, 0.0000) 40 O 5.171593 7.751314 21.424602 ( 0.0000, 0.0000, 0.0000) 41 O -0.028891 6.224641 26.025683 ( 0.0000, 0.0000, 0.0000) 42 O 4.536557 7.768664 24.772555 ( 0.0000, 0.0000, 0.0000) 43 O 1.951708 7.730384 24.831164 ( 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 0.009858 -0.022019 21.439893 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203084 1.540594 21.451855 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.238010 0.009131 25.154460 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.037270 1.555611 24.779295 ( 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 0.009187 3.107147 21.442331 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.209629 4.681278 21.457061 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.054550 4.636668 24.732221 ( 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 0.014362 6.205355 21.448689 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210806 7.724013 21.451728 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.054973 7.805247 24.731958 ( 0.0000, 0.0000, 0.0000) 69 O 3.414457 6.188892 26.881746 ( 0.0000, 0.0000, 0.0000) 70 O 3.253567 3.083703 26.801087 ( 0.0000, 0.0000, 0.0000) 71 O 3.248933 -0.022142 26.797547 ( 0.0000, 0.0000, 0.0000) 72 O 1.966644 1.555010 24.741503 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.289397 6.220241 25.239002 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.237830 3.105246 25.158636 ( 0.0000, 0.0000, 0.0000) 75 O 0.179687 6.225721 27.434989 ( 0.0000, 0.0000, 0.0000) 76 H -0.750273 6.252965 27.765107 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:27:51 -3.76 +inf -549.750275 3 1 iter: 2 00:28:51 -3.33 -3.04 -551.315091 3 1 iter: 3 00:29:51 -3.45 -1.96 -549.726913 3 1 iter: 4 00:30:51 -4.23 -3.27 -549.723545 3 1 iter: 5 00:31:51 -5.02 -3.73 -549.720501 2 1 iter: 6 00:32:51 -5.36 -4.01 -549.721104 2 1 iter: 7 00:33:51 -5.75 -4.05 -549.720513 2 1 iter: 8 00:34:51 -5.88 -4.15 -549.719808 2 1 iter: 9 00:35:51 -6.23 -4.22 -549.720537 2 1 iter: 10 00:36:51 -6.27 -4.29 -549.720818 2 1 iter: 11 00:37:51 -6.69 -4.15 -549.719085 2 1 iter: 12 00:38:51 -6.49 -3.96 -549.720641 2 1 iter: 13 00:39:51 -6.65 -4.45 -549.719781 2 1 iter: 14 00:40:51 -6.97 -4.47 -549.720280 2 1 iter: 15 00:41:51 -7.36 -4.77 -549.720119 2 1 iter: 16 00:42:51 -7.45 -4.79 -549.720382 2 1 Converged after 16 iterations. Dipole moment: (-82.599656, -44.569594, -0.665793) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +447.253248 Potential: -612.168185 External: +0.000000 XC: -410.023970 Entropy (-ST): -1.807012 Local: +26.122031 -------------------------- Free energy: -550.623888 Extrapolated: -549.720382 Dipole-layer corrected work functions: 5.686177, 7.706137 eV Fermi level: -6.69616 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.84968 0.54851 0 341 -6.77714 0.46138 0 342 -6.67306 0.29500 0 343 -6.66564 0.28286 1 340 -6.77527 0.45872 1 341 -6.71008 0.35650 1 342 -6.69667 0.33419 1 343 -6.67745 0.30224 No gap Forces in eV/Ang: 0 O -0.00000 0.00369 -0.32037 1 O -0.00145 -0.00860 0.49379 2 O -0.44984 -0.00016 -0.65086 3 O 0.44930 -0.00013 -0.65114 4 O 0.00984 -0.00678 0.02477 5 O 0.00338 -0.00850 0.45682 6 O -0.02313 -0.00948 -0.08401 7 O 0.02574 -0.00907 -0.07605 8 O 0.00316 0.01615 0.00832 9 O -0.01928 -0.00383 -0.01461 10 O 0.01720 0.02197 0.01872 11 O -0.00329 0.02061 0.02362 12 O -0.01585 -0.04609 -0.04127 13 O 0.01584 -0.00943 0.02684 14 O -0.00010 -0.02026 -0.32019 15 O -0.00198 0.01447 0.49875 16 O -0.45251 -0.00111 -0.65880 17 O 0.45214 -0.00160 -0.65940 18 O 0.00314 -0.00198 0.01782 19 O 0.00100 -0.08196 0.47838 20 O -0.00574 -0.04304 -0.08946 21 O 0.01055 -0.03557 -0.07782 22 O 0.00677 0.00017 -0.04006 23 O 0.01410 0.01765 -0.03420 24 O 0.02733 0.01235 -0.01963 25 O -0.03535 0.00766 0.00298 26 O -0.02135 -0.02477 -0.00326 27 O 0.01525 -0.01781 0.00472 28 O 0.02997 -0.00221 -0.01587 29 O 0.00314 -0.00824 -0.33171 30 O -0.00537 0.00465 0.46161 31 O -0.45201 0.00078 -0.65850 32 O 0.45172 0.00125 -0.65922 33 O 0.00386 0.01232 -0.01806 34 O 0.01618 -0.05764 0.55751 35 O -0.00776 0.02328 -0.08448 36 O 0.01195 0.01606 -0.07377 37 O -0.01311 -0.00615 -0.02325 38 O -0.02300 0.01738 0.06821 39 O 0.02851 0.01459 0.01025 40 O -0.05016 0.02585 0.03885 41 O 0.02932 -0.00271 -0.11936 42 O 0.05249 -0.02606 -0.01735 43 O -0.05040 -0.01179 -0.02399 44 O -0.00095 -0.00415 1.41769 45 O -0.00108 0.00967 1.41999 46 O 0.00047 0.00134 1.46689 47 Ru -0.00006 -0.00555 1.63405 48 Ru 0.00231 -0.00365 -2.38633 49 Ru 0.00323 -0.02479 0.31507 50 Ru 0.00457 0.01492 -0.24440 51 Ru 0.02201 0.01210 0.00578 52 Ru 0.02482 0.02561 0.01707 53 Ti -0.00477 -0.03194 0.01370 54 Ru -0.02261 0.01789 0.04211 55 Ru -0.00014 0.00514 1.63461 56 Ru 0.00261 -0.03936 -2.41303 57 Ru 0.00535 -0.00863 0.33526 58 Ru -0.00442 0.03911 -0.27479 59 Ru 0.01363 0.01718 0.00629 60 Ru -0.01359 0.05056 0.02284 61 Ru -0.03357 0.02648 0.04284 62 Ru -0.00062 -0.00049 1.65207 63 Ru 0.00224 0.04076 -2.41013 64 Ru 0.01376 -0.03240 0.04991 65 Ru -0.00518 -0.01541 -0.27694 66 Ru -0.01990 0.01588 0.00240 67 Ru -0.01815 -0.02857 0.05500 68 Ru -0.01058 -0.06341 0.03984 69 O 0.10464 0.01866 0.02282 70 O -0.00611 0.02345 -0.01536 71 O 0.00850 0.04428 -0.01303 72 O -0.03532 -0.00146 0.00837 73 Ti -0.00735 -0.02139 0.00530 74 Ti 0.01309 -0.04043 -0.01330 75 O 0.00304 0.02119 0.03829 76 H -0.12383 -0.00572 -0.03392 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O O OTi ORu OO O O Ti ORu OOTi OOu O O Ru O ORu O O Ru O Ou ORu O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202680 0.001715 20.160940 ( 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 0.043558 -0.016804 23.421318 ( 0.0000, 0.0000, 0.0000) 9 O 3.202651 -0.028052 22.570852 ( 0.0000, 0.0000, 0.0000) 10 O 1.234664 1.544106 21.437949 ( 0.0000, 0.0000, 0.0000) 11 O 5.182227 1.542676 21.447301 ( 0.0000, 0.0000, 0.0000) 12 O 0.030413 0.038020 25.851761 ( 0.0000, 0.0000, 0.0000) 13 O 4.501491 1.550526 24.739080 ( 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 3.202715 3.083276 20.162370 ( 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 0.046611 3.115558 23.427691 ( 0.0000, 0.0000, 0.0000) 23 O 3.206549 3.110168 22.573543 ( 0.0000, 0.0000, 0.0000) 24 O 1.246321 4.661805 21.415741 ( 0.0000, 0.0000, 0.0000) 25 O 5.167332 4.658695 21.431753 ( 0.0000, 0.0000, 0.0000) 26 O 0.031701 3.076352 25.852630 ( 0.0000, 0.0000, 0.0000) 27 O 4.537038 4.672252 24.773832 ( 0.0000, 0.0000, 0.0000) 28 O 1.947429 4.704021 24.833653 ( 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 3.209158 6.205482 20.134100 ( 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 0.037998 6.211891 23.412676 ( 0.0000, 0.0000, 0.0000) 38 O 3.211078 6.209707 22.681397 ( 0.0000, 0.0000, 0.0000) 39 O 1.247917 7.753611 21.419234 ( 0.0000, 0.0000, 0.0000) 40 O 5.170915 7.754252 21.432838 ( 0.0000, 0.0000, 0.0000) 41 O -0.022417 6.222580 26.020862 ( 0.0000, 0.0000, 0.0000) 42 O 4.536298 7.760047 24.769865 ( 0.0000, 0.0000, 0.0000) 43 O 1.950236 7.728220 24.826730 ( 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 0.012356 -0.018752 21.443291 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206740 1.541179 21.451669 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.237493 0.004688 25.154192 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.035537 1.556347 24.780989 ( 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 0.011140 3.110986 21.443091 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206777 4.687601 21.460638 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.054151 4.634718 24.732457 ( 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 0.009943 6.208671 21.444851 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.209556 7.720824 21.457977 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.054640 7.801552 24.728639 ( 0.0000, 0.0000, 0.0000) 69 O 3.429909 6.193157 26.882958 ( 0.0000, 0.0000, 0.0000) 70 O 3.252958 3.085873 26.797738 ( 0.0000, 0.0000, 0.0000) 71 O 3.251224 -0.013730 26.796448 ( 0.0000, 0.0000, 0.0000) 72 O 1.964013 1.556371 24.745148 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.290923 6.213553 25.240477 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.237584 3.104009 25.156074 ( 0.0000, 0.0000, 0.0000) 75 O 0.172541 6.228072 27.435442 ( 0.0000, 0.0000, 0.0000) 76 H -0.761311 6.251966 27.761259 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:45:07 -2.36 +inf -549.782830 3 1 iter: 2 00:46:07 -2.77 -2.72 -552.272669 3 1 iter: 3 00:47:07 -2.96 -1.92 -549.911244 3 1 iter: 4 00:48:07 -3.66 -2.41 -549.739272 3 1 iter: 5 00:49:07 -4.11 -3.24 -549.736220 3 1 iter: 6 00:50:08 -4.53 -3.37 -549.731421 2 1 iter: 7 00:51:08 -4.69 -3.44 -549.730521 2 1 iter: 8 00:52:08 -4.88 -3.54 -549.730786 2 1 iter: 9 00:53:09 -5.05 -3.65 -549.728244 2 1 iter: 10 00:54:09 -5.11 -3.60 -549.733978 2 1 iter: 11 00:55:10 -5.31 -3.68 -549.731371 2 1 iter: 12 00:56:10 -5.68 -3.90 -549.732681 2 1 iter: 13 00:57:10 -6.16 -3.81 -549.730794 2 1 iter: 14 00:58:10 -6.52 -4.16 -549.732042 2 1 iter: 15 00:59:11 -6.59 -4.02 -549.731042 2 1 iter: 16 01:00:11 -6.49 -4.29 -549.730956 2 1 iter: 17 01:01:11 -6.65 -4.38 -549.731132 2 1 iter: 18 01:02:11 -7.06 -4.38 -549.731424 2 1 iter: 19 01:03:12 -6.89 -4.20 -549.730474 2 1 iter: 20 01:04:13 -7.12 -4.27 -549.731170 2 1 iter: 21 01:05:13 -7.15 -4.61 -549.730949 2 1 iter: 22 01:06:13 -7.23 -4.69 -549.730817 2 1 iter: 23 01:07:13 -7.46 -4.63 -549.731078 2 1 Converged after 23 iterations. Dipole moment: (-82.619609, -45.294816, -0.666867) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +447.061708 Potential: -612.024819 External: +0.000000 XC: -409.991973 Entropy (-ST): -1.797482 Local: +26.122746 -------------------------- Free energy: -550.629819 Extrapolated: -549.731078 Dipole-layer corrected work functions: 5.686660, 7.709878 eV Fermi level: -6.69827 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.85276 0.54945 0 341 -6.78055 0.46323 0 342 -6.67087 0.28795 0 343 -6.66891 0.28475 1 340 -6.77903 0.46106 1 341 -6.71158 0.35549 1 342 -6.69907 0.33467 1 343 -6.67763 0.29906 No gap Forces in eV/Ang: 0 O -0.00043 0.00698 -0.31946 1 O -0.00233 -0.00935 0.49817 2 O -0.44974 -0.00019 -0.65089 3 O 0.44950 0.00012 -0.65129 4 O 0.00562 -0.00898 0.03327 5 O 0.00797 0.00355 0.48364 6 O -0.02503 -0.00931 -0.08417 7 O 0.02779 -0.01061 -0.07632 8 O 0.01875 0.05709 0.02995 9 O 0.01494 -0.03584 -0.01449 10 O -0.04003 0.00217 -0.03156 11 O 0.01589 0.02944 0.00636 12 O 0.01447 -0.07468 -0.00202 13 O 0.00751 0.03539 -0.01556 14 O -0.00019 -0.01744 -0.32017 15 O -0.00179 0.01432 0.50223 16 O -0.45285 -0.00095 -0.65984 17 O 0.45205 -0.00118 -0.66078 18 O -0.00224 0.02684 0.02999 19 O 0.00113 -0.07474 0.48750 20 O -0.00464 -0.04431 -0.08969 21 O 0.01056 -0.03755 -0.07454 22 O -0.04755 0.03535 -0.07088 23 O -0.00107 0.04510 -0.01507 24 O 0.04878 -0.02322 0.02403 25 O -0.02522 -0.00753 0.02500 26 O -0.00549 -0.05027 0.02858 27 O 0.00252 -0.04121 -0.01483 28 O 0.07310 0.01764 -0.00247 29 O 0.00385 -0.00623 -0.33334 30 O -0.00623 0.00349 0.46721 31 O -0.45239 0.00097 -0.65944 32 O 0.45181 0.00095 -0.66025 33 O -0.00683 0.02263 -0.05290 34 O 0.00231 -0.03604 0.53674 35 O -0.00483 0.02481 -0.08876 36 O 0.00980 0.01984 -0.07462 37 O 0.00543 -0.01147 0.01662 38 O -0.01277 -0.02217 0.02894 39 O 0.04695 0.01729 -0.01342 40 O -0.06018 0.03886 -0.01900 41 O 0.02103 -0.00363 -0.02109 42 O 0.02355 0.03177 0.00506 43 O -0.01563 -0.00765 0.00975 44 O -0.00145 -0.00521 1.41412 45 O -0.00064 0.01065 1.41638 46 O 0.00047 0.00150 1.46786 47 Ru -0.00020 -0.00548 1.63164 48 Ru 0.00226 -0.00342 -2.39071 49 Ru 0.00511 -0.03059 0.32668 50 Ru 0.00221 0.00621 -0.24341 51 Ru 0.00157 -0.00849 -0.00477 52 Ru 0.00597 0.03331 0.01444 53 Ti -0.01156 0.00256 -0.00192 54 Ru -0.00731 -0.02104 0.02043 55 Ru -0.00023 0.00537 1.63245 56 Ru 0.00262 -0.04487 -2.41978 57 Ru 0.00535 -0.00386 0.34645 58 Ru -0.00378 0.02340 -0.28109 59 Ru 0.00033 -0.00591 0.00195 60 Ru 0.00800 0.04500 -0.02964 61 Ru -0.02172 0.04861 0.01960 62 Ru -0.00050 -0.00059 1.65114 63 Ru 0.00340 0.04665 -2.41707 64 Ru 0.01702 -0.02883 0.05276 65 Ru -0.00409 -0.00431 -0.28386 66 Ru 0.01120 0.00252 0.03662 67 Ru -0.02481 -0.01994 0.02131 68 Ru -0.02710 -0.05071 0.02951 69 O 0.07295 0.00699 0.02932 70 O -0.00181 0.02064 0.01062 71 O -0.00044 -0.03142 0.01052 72 O 0.00731 -0.03339 -0.00769 73 Ti -0.02448 0.01643 -0.00061 74 Ti 0.00422 -0.06665 -0.01012 75 O -0.06849 0.02493 0.03610 76 H -0.05472 -0.00741 -0.09860 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O OTi ORu OO O O Ti ORu OOTi OOu O O Ru O ORu O O Ru O Ou ORu O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203045 0.001532 20.161898 ( 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 0.043755 -0.016031 23.421909 ( 0.0000, 0.0000, 0.0000) 9 O 3.202090 -0.028323 22.570438 ( 0.0000, 0.0000, 0.0000) 10 O 1.234769 1.544855 21.438265 ( 0.0000, 0.0000, 0.0000) 11 O 5.182865 1.543692 21.448631 ( 0.0000, 0.0000, 0.0000) 12 O 0.029946 0.036332 25.850795 ( 0.0000, 0.0000, 0.0000) 13 O 4.501670 1.550340 24.740031 ( 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 3.202845 3.083483 20.163149 ( 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 0.046617 3.115748 23.426306 ( 0.0000, 0.0000, 0.0000) 23 O 3.207019 3.111169 22.572418 ( 0.0000, 0.0000, 0.0000) 24 O 1.247043 4.662722 21.415181 ( 0.0000, 0.0000, 0.0000) 25 O 5.166219 4.659047 21.431863 ( 0.0000, 0.0000, 0.0000) 26 O 0.030996 3.075492 25.853192 ( 0.0000, 0.0000, 0.0000) 27 O 4.537313 4.671442 24.774044 ( 0.0000, 0.0000, 0.0000) 28 O 1.948667 4.703821 24.833133 ( 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 3.209207 6.206100 20.133208 ( 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 0.037437 6.211560 23.412132 ( 0.0000, 0.0000, 0.0000) 38 O 3.210181 6.209970 22.684294 ( 0.0000, 0.0000, 0.0000) 39 O 1.248720 7.754111 21.419482 ( 0.0000, 0.0000, 0.0000) 40 O 5.169355 7.755552 21.434105 ( 0.0000, 0.0000, 0.0000) 41 O -0.020905 6.222163 26.018442 ( 0.0000, 0.0000, 0.0000) 42 O 4.537165 7.759071 24.769393 ( 0.0000, 0.0000, 0.0000) 43 O 1.949270 7.727661 24.826018 ( 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 0.012956 -0.018296 21.443806 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207604 1.542011 21.452044 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.237195 0.003790 25.154209 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034965 1.556260 24.782021 ( 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 0.011566 3.111631 21.443293 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206354 4.689753 21.460922 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.053460 4.635391 24.733233 ( 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 0.009281 6.209360 21.444888 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208805 7.719762 21.459795 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.054061 7.799665 24.728960 ( 0.0000, 0.0000, 0.0000) 69 O 3.434298 6.194047 26.883680 ( 0.0000, 0.0000, 0.0000) 70 O 3.252781 3.086743 26.797241 ( 0.0000, 0.0000, 0.0000) 71 O 3.251630 -0.012603 26.796363 ( 0.0000, 0.0000, 0.0000) 72 O 1.963380 1.556026 24.745618 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.290709 6.212645 25.240863 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.237726 3.102379 25.155442 ( 0.0000, 0.0000, 0.0000) 75 O 0.170237 6.229011 27.436804 ( 0.0000, 0.0000, 0.0000) 76 H -0.764734 6.251640 27.758736 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:09:24 -3.45 +inf -549.732430 3 1 iter: 2 01:10:24 -3.82 -3.29 -549.907732 3 1 iter: 3 01:11:25 -4.07 -2.56 -549.756718 3 1 iter: 4 01:12:25 -4.51 -2.80 -549.735115 3 1 iter: 5 01:13:25 -5.21 -3.84 -549.735168 2 1 iter: 6 01:14:25 -5.35 -3.94 -549.736346 2 1 iter: 7 01:15:25 -5.59 -3.84 -549.735647 2 1 iter: 8 01:16:24 -5.87 -4.00 -549.735856 2 1 iter: 9 01:17:24 -5.86 -4.02 -549.734314 2 1 iter: 10 01:18:24 -6.15 -4.29 -549.734939 2 1 iter: 11 01:19:24 -6.31 -4.54 -549.733765 2 1 iter: 12 01:20:25 -6.91 -4.10 -549.734546 2 1 iter: 13 01:21:24 -7.18 -4.50 -549.734395 2 1 iter: 14 01:22:24 -7.40 -4.43 -549.734771 2 1 Converged after 14 iterations. Dipole moment: (-82.590956, -45.294260, -0.667728) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +446.800002 Potential: -611.812761 External: +0.000000 XC: -409.940666 Entropy (-ST): -1.794241 Local: +26.115774 -------------------------- Free energy: -550.631891 Extrapolated: -549.734771 Dipole-layer corrected work functions: 5.686567, 7.712396 eV Fermi level: -6.69948 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.85416 0.54963 0 341 -6.78240 0.46412 0 342 -6.67092 0.28605 0 343 -6.67029 0.28503 1 340 -6.78049 0.46142 1 341 -6.71266 0.35526 1 342 -6.70048 0.33500 1 343 -6.67809 0.29781 No gap Forces in eV/Ang: 0 O -0.00048 0.00688 -0.31947 1 O -0.00251 -0.00982 0.50084 2 O -0.44985 -0.00009 -0.65031 3 O 0.44967 0.00020 -0.65069 4 O 0.00816 0.00870 0.02108 5 O 0.00815 0.00558 0.48885 6 O -0.02557 -0.00945 -0.08218 7 O 0.02804 -0.01094 -0.07387 8 O 0.01427 0.03298 0.02292 9 O 0.01502 -0.02223 -0.00480 10 O -0.03272 -0.00183 -0.03532 11 O 0.02888 0.02257 0.01363 12 O 0.01828 -0.05323 0.01137 13 O -0.00923 0.02147 -0.01493 14 O -0.00015 -0.01610 -0.31967 15 O -0.00172 0.01498 0.50441 16 O -0.45292 -0.00068 -0.65958 17 O 0.45209 -0.00085 -0.66057 18 O -0.00150 0.01634 0.01733 19 O 0.00154 -0.07225 0.49063 20 O -0.00468 -0.04560 -0.08941 21 O 0.01098 -0.03965 -0.07423 22 O -0.04078 0.04124 -0.02800 23 O -0.00294 0.04714 -0.00497 24 O 0.02452 -0.01051 0.02424 25 O -0.00623 0.00678 0.02174 26 O 0.00127 -0.02408 0.02168 27 O -0.00632 -0.03807 -0.01632 28 O 0.04483 0.00199 -0.00235 29 O 0.00387 -0.00568 -0.33268 30 O -0.00638 0.00270 0.46889 31 O -0.45250 0.00064 -0.65918 32 O 0.45184 0.00058 -0.66002 33 O -0.00630 0.02493 -0.02993 34 O -0.00288 -0.02699 0.54582 35 O -0.00442 0.02633 -0.08830 36 O 0.00998 0.02239 -0.07384 37 O 0.00239 -0.00819 0.01564 38 O -0.01695 -0.02325 0.04581 39 O 0.01530 0.00892 -0.01520 40 O -0.03531 0.02079 -0.01793 41 O 0.02735 -0.00728 0.06588 42 O -0.01535 0.02172 0.00469 43 O 0.01309 -0.00603 0.01334 44 O -0.00147 -0.00575 1.41439 45 O -0.00056 0.01133 1.41660 46 O 0.00045 0.00118 1.46993 47 Ru -0.00024 -0.00595 1.63201 48 Ru 0.00222 -0.00339 -2.38873 49 Ru 0.00584 -0.03435 0.34014 50 Ru 0.00169 0.00628 -0.24042 51 Ru -0.01603 -0.01642 -0.00906 52 Ru -0.00604 0.01235 0.00791 53 Ti -0.01597 -0.00415 -0.00370 54 Ru 0.00814 -0.02970 -0.00577 55 Ru -0.00023 0.00601 1.63265 56 Ru 0.00263 -0.04581 -2.41935 57 Ru 0.00473 -0.00129 0.35367 58 Ru -0.00396 0.02233 -0.28135 59 Ru -0.00614 0.00368 -0.00648 60 Ru 0.01579 0.03669 -0.03815 61 Ru 0.01937 -0.00207 -0.00985 62 Ru -0.00048 -0.00077 1.65177 63 Ru 0.00364 0.04778 -2.41672 64 Ru 0.01887 -0.02581 0.04427 65 Ru -0.00466 -0.00426 -0.28069 66 Ru 0.01638 -0.00384 0.02657 67 Ru -0.01250 -0.02114 -0.01333 68 Ru -0.01213 0.00421 0.00131 69 O 0.06670 0.01966 0.01366 70 O -0.00318 0.02064 0.00738 71 O 0.00124 -0.03289 0.00744 72 O 0.01760 -0.03289 -0.00267 73 Ti -0.03491 0.01204 0.01693 74 Ti -0.00864 -0.04627 -0.00245 75 O -0.03120 0.01938 -0.05718 76 H -0.07392 -0.00747 -0.10155 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O OTi ORu OO O O Ti ORu OOTi OOu O O Ru O ORu O O Ru O Ou ORu O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204018 0.001656 20.163834 ( 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 0.044108 -0.014907 23.423170 ( 0.0000, 0.0000, 0.0000) 9 O 3.200756 -0.028599 22.569794 ( 0.0000, 0.0000, 0.0000) 10 O 1.235064 1.546550 21.438800 ( 0.0000, 0.0000, 0.0000) 11 O 5.185137 1.546074 21.452379 ( 0.0000, 0.0000, 0.0000) 12 O 0.028953 0.032904 25.849048 ( 0.0000, 0.0000, 0.0000) 13 O 4.501386 1.549453 24.742407 ( 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 3.203202 3.083766 20.164681 ( 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 0.046840 3.116420 23.424365 ( 0.0000, 0.0000, 0.0000) 23 O 3.208073 3.113782 22.569995 ( 0.0000, 0.0000, 0.0000) 24 O 1.247905 4.665586 21.413869 ( 0.0000, 0.0000, 0.0000) 25 O 5.164168 4.660384 21.431962 ( 0.0000, 0.0000, 0.0000) 26 O 0.029508 3.074267 25.854501 ( 0.0000, 0.0000, 0.0000) 27 O 4.537642 4.669554 24.774577 ( 0.0000, 0.0000, 0.0000) 28 O 1.950792 4.702741 24.831873 ( 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 3.209313 6.207729 20.131681 ( 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 0.035901 6.210830 23.410830 ( 0.0000, 0.0000, 0.0000) 38 O 3.207761 6.210450 22.692136 ( 0.0000, 0.0000, 0.0000) 39 O 1.249514 7.755039 21.420024 ( 0.0000, 0.0000, 0.0000) 40 O 5.166511 7.758306 21.437188 ( 0.0000, 0.0000, 0.0000) 41 O -0.016882 6.220910 26.015216 ( 0.0000, 0.0000, 0.0000) 42 O 4.537634 7.756279 24.768258 ( 0.0000, 0.0000, 0.0000) 43 O 1.948157 7.726294 24.824420 ( 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 0.013844 -0.017417 21.445016 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209347 1.543414 21.452600 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.236295 0.001498 25.154173 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034113 1.555656 24.783467 ( 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 0.012401 3.113537 21.443525 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205559 4.694831 21.461132 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.053109 4.635503 24.733994 ( 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 0.007820 6.210919 21.444641 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207316 7.717142 21.463085 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.053008 7.796703 24.728549 ( 0.0000, 0.0000, 0.0000) 69 O 3.445033 6.196720 26.885102 ( 0.0000, 0.0000, 0.0000) 70 O 3.252321 3.088853 26.795909 ( 0.0000, 0.0000, 0.0000) 71 O 3.252736 -0.010044 26.796097 ( 0.0000, 0.0000, 0.0000) 72 O 1.962449 1.555111 24.747020 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.289964 6.210186 25.242271 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.237554 3.099015 25.154137 ( 0.0000, 0.0000, 0.0000) 75 O 0.164925 6.231209 27.437991 ( 0.0000, 0.0000, 0.0000) 76 H -0.773278 6.250803 27.752074 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:24:35 -2.83 +inf -549.750589 3 1 iter: 2 01:25:35 -3.55 -3.32 -549.758312 3 1 iter: 3 01:26:36 -3.96 -2.75 -549.790211 3 1 iter: 4 01:27:36 -4.31 -2.83 -549.744000 3 1 iter: 5 01:28:36 -4.69 -3.36 -549.739918 3 1 iter: 6 01:29:36 -4.88 -3.55 -549.743165 2 1 iter: 7 01:30:35 -5.09 -3.67 -549.741526 2 1 iter: 8 01:31:35 -5.35 -3.84 -549.741842 2 1 iter: 9 01:32:35 -5.42 -3.86 -549.743124 2 1 iter: 10 01:33:35 -5.52 -3.80 -549.739404 2 1 iter: 11 01:34:35 -5.60 -3.50 -549.740074 3 1 iter: 12 01:35:35 -6.14 -4.09 -549.741770 2 1 iter: 13 01:36:35 -6.57 -4.21 -549.740857 2 1 iter: 14 01:37:35 -6.75 -4.34 -549.741277 2 1 iter: 15 01:38:35 -6.73 -4.45 -549.741205 2 1 iter: 16 01:39:35 -6.96 -4.59 -549.740966 2 1 iter: 17 01:40:35 -7.32 -4.39 -549.741232 2 1 iter: 18 01:41:35 -7.16 -4.52 -549.741895 2 1 iter: 19 01:42:35 -7.17 -4.39 -549.740954 2 1 iter: 20 01:43:35 -7.26 -4.60 -549.741355 2 1 iter: 21 01:44:35 -7.52 -4.89 -549.741247 2 1 Converged after 21 iterations. Dipole moment: (-82.605796, -45.309555, -0.670246) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +446.300247 Potential: -611.425456 External: +0.000000 XC: -409.846262 Entropy (-ST): -1.786422 Local: +26.123434 -------------------------- Free energy: -550.634458 Extrapolated: -549.741247 Dipole-layer corrected work functions: 5.686415, 7.719884 eV Fermi level: -6.70315 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.85841 0.55019 0 341 -6.78744 0.46605 0 342 -6.67463 0.28612 0 343 -6.67162 0.28121 1 340 -6.78460 0.46204 1 341 -6.71617 0.35501 1 342 -6.70448 0.33556 1 343 -6.68012 0.29513 No gap Forces in eV/Ang: 0 O -0.00060 0.00767 -0.31930 1 O -0.00302 -0.00982 0.50500 2 O -0.44977 -0.00012 -0.64987 3 O 0.44969 0.00018 -0.65031 4 O 0.00725 0.01777 0.00545 5 O 0.00801 0.00833 0.49692 6 O -0.02788 -0.00906 -0.08088 7 O 0.03052 -0.01081 -0.07257 8 O 0.00852 0.01025 0.01315 9 O 0.02395 -0.01341 -0.00357 10 O -0.03216 -0.01169 -0.03907 11 O 0.02992 0.01501 0.02606 12 O 0.02512 -0.01733 0.03485 13 O -0.01818 0.01312 -0.02286 14 O -0.00019 -0.01523 -0.31950 15 O -0.00153 0.01488 0.50745 16 O -0.45312 -0.00078 -0.65987 17 O 0.45219 -0.00082 -0.66096 18 O 0.00052 0.01996 0.00709 19 O 0.00165 -0.06640 0.49078 20 O -0.00324 -0.04691 -0.08947 21 O 0.00958 -0.04169 -0.07297 22 O -0.03857 0.03307 0.01840 23 O -0.01692 0.04617 0.00274 24 O 0.00320 -0.00614 0.03159 25 O 0.02433 0.00950 0.01579 26 O 0.00913 -0.01038 0.02140 27 O 0.00090 -0.02102 -0.02077 28 O 0.00048 -0.00384 0.00387 29 O 0.00410 -0.00425 -0.33273 30 O -0.00664 0.00136 0.46934 31 O -0.45275 0.00087 -0.65953 32 O 0.45190 0.00066 -0.66043 33 O -0.01343 0.02487 -0.02590 34 O -0.00720 -0.01722 0.54697 35 O -0.00224 0.02952 -0.09134 36 O 0.00823 0.02655 -0.07437 37 O 0.00664 -0.00778 0.03258 38 O -0.00881 -0.03470 0.06081 39 O -0.01740 -0.00508 -0.01780 40 O 0.00324 -0.00616 -0.03371 41 O 0.02655 -0.01399 0.13181 42 O -0.04839 0.01942 0.00781 43 O 0.04280 -0.00492 0.02724 44 O -0.00152 -0.00600 1.41415 45 O -0.00047 0.01121 1.41609 46 O 0.00036 0.00109 1.47339 47 Ru -0.00031 -0.00592 1.63151 48 Ru 0.00221 -0.00330 -2.38754 49 Ru 0.00791 -0.03901 0.35551 50 Ru 0.00094 0.00352 -0.23997 51 Ru -0.02834 -0.00187 -0.00452 52 Ru -0.01521 0.00253 0.00206 53 Ti -0.01503 0.01031 -0.00492 54 Ru 0.01033 -0.04291 -0.02424 55 Ru -0.00027 0.00600 1.63198 56 Ru 0.00267 -0.04909 -2.42002 57 Ru 0.00398 0.00129 0.36015 58 Ru -0.00363 0.01774 -0.28543 59 Ru -0.01381 0.00541 0.00246 60 Ru 0.02107 0.01885 -0.02810 61 Ru 0.02689 -0.02645 -0.03688 62 Ru -0.00042 -0.00072 1.65177 63 Ru 0.00409 0.05148 -2.41832 64 Ru 0.01978 -0.01943 0.02554 65 Ru -0.00449 -0.00237 -0.28301 66 Ru 0.01970 -0.00901 0.01997 67 Ru -0.00311 -0.00607 -0.03155 68 Ru -0.00939 0.03019 -0.01570 69 O 0.02842 0.00506 -0.00342 70 O 0.00118 0.00396 0.01891 71 O 0.00306 -0.04682 0.00605 72 O 0.03169 -0.04159 -0.00655 73 Ti -0.00882 0.00842 0.01548 74 Ti -0.01509 -0.01154 0.00186 75 O -0.03836 0.01728 -0.07758 76 H -0.07157 -0.00798 -0.10789 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O OTi ORu OO O O Ti ORu OOTi OOu O O Ru O ORu O O Ru O Ou ORu O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204913 0.002023 20.165581 ( 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 0.044670 -0.013463 23.424497 ( 0.0000, 0.0000, 0.0000) 9 O 3.200397 -0.029365 22.569097 ( 0.0000, 0.0000, 0.0000) 10 O 1.234346 1.547557 21.438174 ( 0.0000, 0.0000, 0.0000) 11 O 5.187414 1.548354 21.455742 ( 0.0000, 0.0000, 0.0000) 12 O 0.028860 0.029484 25.848434 ( 0.0000, 0.0000, 0.0000) 13 O 4.500934 1.549323 24.743549 ( 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 3.203466 3.084609 20.166167 ( 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 0.045891 3.117760 23.422807 ( 0.0000, 0.0000, 0.0000) 23 O 3.208427 3.116944 22.568117 ( 0.0000, 0.0000, 0.0000) 24 O 1.249013 4.667312 21.413743 ( 0.0000, 0.0000, 0.0000) 25 O 5.163006 4.661471 21.432501 ( 0.0000, 0.0000, 0.0000) 26 O 0.028585 3.072726 25.855979 ( 0.0000, 0.0000, 0.0000) 27 O 4.538051 4.667496 24.774435 ( 0.0000, 0.0000, 0.0000) 28 O 1.952835 4.702020 24.831031 ( 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 3.209038 6.209580 20.129577 ( 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 0.034976 6.210063 23.410644 ( 0.0000, 0.0000, 0.0000) 38 O 3.205700 6.209920 22.699338 ( 0.0000, 0.0000, 0.0000) 39 O 1.250080 7.755730 21.419978 ( 0.0000, 0.0000, 0.0000) 40 O 5.164068 7.760424 21.438568 ( 0.0000, 0.0000, 0.0000) 41 O -0.013375 6.219655 26.014176 ( 0.0000, 0.0000, 0.0000) 42 O 4.537289 7.754871 24.767592 ( 0.0000, 0.0000, 0.0000) 43 O 1.948003 7.725128 24.823891 ( 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 0.013979 -0.016825 21.445775 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210373 1.544807 21.453161 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.235271 0.000090 25.154182 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.033578 1.554324 24.784278 ( 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 0.012753 3.115034 21.443817 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205444 4.699255 21.460594 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.053033 4.635520 24.734132 ( 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 0.007210 6.211919 21.445170 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205969 7.714981 21.465104 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.051805 7.794565 24.728369 ( 0.0000, 0.0000, 0.0000) 69 O 3.453884 6.198743 26.886270 ( 0.0000, 0.0000, 0.0000) 70 O 3.251997 3.090592 26.795360 ( 0.0000, 0.0000, 0.0000) 71 O 3.253616 -0.009368 26.796001 ( 0.0000, 0.0000, 0.0000) 72 O 1.962411 1.553332 24.747808 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.289216 6.208677 25.243620 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.237183 3.095879 25.153252 ( 0.0000, 0.0000, 0.0000) 75 O 0.159731 6.233377 27.438819 ( 0.0000, 0.0000, 0.0000) 76 H -0.781307 6.249968 27.744256 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:46:47 -2.99 +inf -549.745429 3 1 iter: 2 01:47:47 -3.57 -3.27 -550.062192 3 1 iter: 3 01:48:47 -3.93 -2.39 -549.744236 3 1 iter: 4 01:49:47 -4.52 -3.26 -549.745304 2 1 iter: 5 01:50:47 -4.80 -3.56 -549.748123 2 1 iter: 6 01:51:47 -5.04 -3.66 -549.745349 3 1 iter: 7 01:52:47 -5.39 -3.76 -549.746505 2 1 iter: 8 01:53:47 -5.54 -3.87 -549.750087 2 1 iter: 9 01:54:47 -5.80 -3.63 -549.745483 2 1 iter: 10 01:55:47 -5.77 -3.77 -549.747212 2 1 iter: 11 01:56:47 -5.68 -4.04 -549.748858 2 1 iter: 12 01:57:47 -6.05 -3.89 -549.747545 2 1 iter: 13 01:58:47 -6.37 -4.03 -549.747526 2 1 iter: 14 01:59:47 -6.76 -4.25 -549.747634 2 1 iter: 15 02:00:47 -6.72 -4.21 -549.746520 2 1 iter: 16 02:01:47 -7.23 -4.36 -549.746861 2 1 iter: 17 02:02:47 -7.42 -4.62 -549.747187 2 1 Converged after 17 iterations. Dipole moment: (-82.632373, -45.191171, -0.673626) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.749524 Potential: -610.978654 External: +0.000000 XC: -409.752538 Entropy (-ST): -1.779517 Local: +26.124240 -------------------------- Free energy: -550.636945 Extrapolated: -549.747187 Dipole-layer corrected work functions: 5.685996, 7.729720 eV Fermi level: -6.70786 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.86367 0.55072 0 341 -6.79355 0.46800 0 342 -6.67973 0.28676 0 343 -6.67412 0.27763 1 340 -6.78925 0.46197 1 341 -6.72091 0.35506 1 342 -6.70954 0.33614 1 343 -6.68344 0.29283 No gap Forces in eV/Ang: 0 O -0.00053 0.00805 -0.31969 1 O -0.00350 -0.01044 0.50812 2 O -0.44965 -0.00015 -0.64919 3 O 0.44963 0.00008 -0.64972 4 O 0.00876 0.03034 -0.00804 5 O 0.00454 0.01006 0.50312 6 O -0.02895 -0.00836 -0.07708 7 O 0.03207 -0.01045 -0.06879 8 O -0.00201 -0.02013 -0.00325 9 O 0.02303 0.00537 -0.00211 10 O -0.00617 -0.01283 -0.03034 11 O -0.00007 0.00120 0.02022 12 O 0.02604 0.01386 0.03881 13 O -0.01013 -0.00382 -0.02744 14 O -0.00024 -0.01461 -0.31934 15 O -0.00154 0.01539 0.50938 16 O -0.45294 -0.00059 -0.65988 17 O 0.45200 -0.00057 -0.66101 18 O 0.00425 0.01503 -0.01087 19 O 0.00086 -0.05848 0.49277 20 O -0.00214 -0.04895 -0.08785 21 O 0.00858 -0.04487 -0.07168 22 O -0.01420 0.01747 0.06541 23 O -0.03137 0.03725 0.00882 24 O -0.01718 0.00406 0.02153 25 O 0.04305 0.02695 0.00099 26 O 0.02361 0.00819 -0.01046 27 O 0.00757 -0.00909 -0.01816 28 O -0.04723 -0.02266 0.01518 29 O 0.00400 -0.00292 -0.33296 30 O -0.00658 0.00045 0.46876 31 O -0.45267 0.00075 -0.65953 32 O 0.45165 0.00051 -0.66051 33 O -0.01604 0.02117 -0.00440 34 O -0.01189 -0.00955 0.55479 35 O -0.00005 0.03336 -0.09312 36 O 0.00681 0.03197 -0.07515 37 O 0.01184 0.00040 0.02690 38 O 0.01467 -0.02520 0.07569 39 O -0.04612 -0.01335 -0.01207 40 O 0.04646 -0.03908 -0.03485 41 O 0.02795 -0.00751 0.13536 42 O -0.05200 0.01022 0.00504 43 O 0.04024 -0.00159 0.03506 44 O -0.00139 -0.00666 1.41470 45 O -0.00046 0.01128 1.41627 46 O 0.00024 0.00096 1.47735 47 Ru -0.00036 -0.00635 1.63058 48 Ru 0.00225 -0.00313 -2.38549 49 Ru 0.00956 -0.04345 0.37265 50 Ru 0.00078 0.00226 -0.23685 51 Ru -0.03237 -0.00728 -0.00589 52 Ru -0.02389 -0.01424 0.00364 53 Ti -0.01172 0.00090 -0.00815 54 Ru 0.01450 -0.02148 -0.01999 55 Ru -0.00030 0.00630 1.63075 56 Ru 0.00272 -0.05204 -2.41987 57 Ru 0.00340 0.00537 0.36965 58 Ru -0.00403 0.01562 -0.28463 59 Ru -0.00659 0.02204 -0.00281 60 Ru 0.02171 0.02210 -0.00162 61 Ru 0.04628 -0.07346 -0.03066 62 Ru -0.00034 -0.00052 1.65127 63 Ru 0.00431 0.05460 -2.41902 64 Ru 0.02068 -0.01317 -0.00194 65 Ru -0.00519 -0.00235 -0.28000 66 Ru 0.01207 -0.00573 0.00429 67 Ru 0.01270 -0.02017 -0.03411 68 Ru 0.01244 0.05183 -0.02191 69 O 0.05500 0.01515 -0.02615 70 O -0.00076 -0.00601 0.01579 71 O 0.00395 -0.05009 0.00683 72 O 0.01614 -0.03770 -0.01061 73 Ti -0.00212 0.00173 0.01967 74 Ti -0.02823 0.02326 0.01618 75 O -0.01770 0.01362 -0.07481 76 H -0.09199 -0.00862 -0.09906 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O ORu O O Ru O ORu ORu 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 3.208219 0.003866 20.170989 ( 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 0.045883 -0.010557 23.428343 ( 0.0000, 0.0000, 0.0000) 9 O 3.198336 -0.030594 22.566891 ( 0.0000, 0.0000, 0.0000) 10 O 1.233629 1.551530 21.437259 ( 0.0000, 0.0000, 0.0000) 11 O 5.194927 1.555954 21.468632 ( 0.0000, 0.0000, 0.0000) 12 O 0.027823 0.019670 25.846191 ( 0.0000, 0.0000, 0.0000) 13 O 4.499194 1.547142 24.748596 ( 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 3.204723 3.087038 20.170540 ( 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 0.044751 3.121068 23.420223 ( 0.0000, 0.0000, 0.0000) 23 O 3.209478 3.127384 22.561364 ( 0.0000, 0.0000, 0.0000) 24 O 1.251013 4.675575 21.411913 ( 0.0000, 0.0000, 0.0000) 25 O 5.159652 4.666411 21.433150 ( 0.0000, 0.0000, 0.0000) 26 O 0.025476 3.068852 25.860173 ( 0.0000, 0.0000, 0.0000) 27 O 4.539697 4.661296 24.774695 ( 0.0000, 0.0000, 0.0000) 28 O 1.957009 4.698026 24.828184 ( 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 3.208130 6.215862 20.123625 ( 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 0.031234 6.207655 23.409199 ( 0.0000, 0.0000, 0.0000) 38 O 3.198998 6.208966 22.727015 ( 0.0000, 0.0000, 0.0000) 39 O 1.249993 7.757657 21.420559 ( 0.0000, 0.0000, 0.0000) 40 O 5.158023 7.766791 21.444773 ( 0.0000, 0.0000, 0.0000) 41 O 0.000001 6.215098 26.011508 ( 0.0000, 0.0000, 0.0000) 42 O 4.535082 7.747803 24.764769 ( 0.0000, 0.0000, 0.0000) 43 O 1.947808 7.720865 24.821601 ( 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 0.014658 -0.014149 21.449168 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.214191 1.548819 21.454814 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.231850 -0.005660 25.153850 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.031681 1.550473 24.786992 ( 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 0.014528 3.121476 21.444844 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204502 4.715354 21.460441 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.053652 4.633152 24.734214 ( 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 0.003948 6.216110 21.445354 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201867 7.706753 21.472817 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.048481 7.787765 24.726111 ( 0.0000, 0.0000, 0.0000) 69 O 3.487562 6.206761 26.889558 ( 0.0000, 0.0000, 0.0000) 70 O 3.250787 3.096287 26.792836 ( 0.0000, 0.0000, 0.0000) 71 O 3.257157 -0.005646 26.795589 ( 0.0000, 0.0000, 0.0000) 72 O 1.961608 1.547710 24.751179 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.287644 6.201773 25.248424 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.235214 3.086821 25.150198 ( 0.0000, 0.0000, 0.0000) 75 O 0.140642 6.240999 27.441305 ( 0.0000, 0.0000, 0.0000) 76 H -0.810746 6.246908 27.717349 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:04:59 -1.89 +inf -549.950794 3 1 iter: 2 02:05:59 -1.93 -2.36 -574.812102 35 1 iter: 3 02:06:59 -2.38 -1.37 -552.672873 3 1 iter: 4 02:07:59 -2.45 -1.91 -549.788727 4 1 iter: 5 02:08:59 -3.20 -2.95 -549.760852 3 1 iter: 6 02:09:59 -3.72 -3.08 -549.766048 3 1 iter: 7 02:10:59 -4.03 -3.13 -549.758033 3 1 iter: 8 02:11:59 -4.28 -3.12 -549.764131 2 1 iter: 9 02:12:59 -4.53 -3.29 -549.757490 2 1 iter: 10 02:13:59 -4.79 -3.37 -549.761717 2 1 iter: 11 02:14:59 -4.69 -3.45 -549.774206 3 1 iter: 12 02:15:59 -4.71 -3.10 -549.761331 3 1 iter: 13 02:16:59 -4.98 -3.63 -549.753516 3 1 iter: 14 02:18:00 -5.39 -3.39 -549.759855 3 1 iter: 15 02:18:59 -5.73 -3.79 -549.757166 2 1 iter: 16 02:19:59 -5.96 -3.96 -549.756761 2 1 iter: 17 02:20:59 -6.12 -3.86 -549.759003 2 1 iter: 18 02:21:59 -6.27 -3.86 -549.757607 2 1 iter: 19 02:22:59 -6.63 -4.11 -549.757589 2 1 iter: 20 02:23:59 -6.47 -4.21 -549.759319 2 1 iter: 21 02:24:59 -6.87 -4.14 -549.758605 2 1 iter: 22 02:25:59 -6.91 -4.31 -549.757849 2 1 iter: 23 02:26:59 -6.94 -4.41 -549.758616 2 1 iter: 24 02:27:59 -7.29 -4.33 -549.758494 2 1 iter: 25 02:28:59 -7.09 -4.49 -549.758136 2 1 iter: 26 02:29:59 -7.30 -4.79 -549.758161 2 1 iter: 27 02:30:59 -7.30 -4.82 -549.758296 2 1 iter: 28 02:31:59 -7.17 -4.60 -549.757556 2 1 iter: 29 02:32:59 -7.56 -4.43 -549.758012 2 1 Converged after 29 iterations. Dipole moment: (-82.750723, -44.990145, -0.684201) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.049660 Potential: -609.626082 External: +0.000000 XC: -409.449358 Entropy (-ST): -1.758250 Local: +26.146893 -------------------------- Free energy: -550.637137 Extrapolated: -549.758012 Dipole-layer corrected work functions: 5.685958, 7.761765 eV Fermi level: -6.72386 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.88148 0.55244 0 341 -6.81255 0.47216 0 342 -6.69750 0.28965 0 343 -6.68201 0.26458 1 340 -6.80204 0.45738 1 341 -6.73704 0.35527 1 342 -6.72606 0.33700 1 343 -6.69482 0.28526 No gap Forces in eV/Ang: 0 O -0.00055 0.01064 -0.31906 1 O -0.00506 -0.01165 0.52100 2 O -0.44992 -0.00013 -0.64813 3 O 0.45008 -0.00004 -0.64890 4 O 0.00182 0.03650 -0.02934 5 O -0.00340 0.02048 0.52259 6 O -0.03393 -0.00638 -0.07024 7 O 0.03839 -0.00877 -0.06018 8 O -0.02765 -0.07439 -0.03926 9 O 0.03029 0.01466 0.00340 10 O 0.03443 -0.00996 -0.01764 11 O -0.10672 -0.06717 -0.09031 12 O 0.02171 0.06355 0.02515 13 O 0.00846 -0.01743 -0.06322 14 O -0.00059 -0.01180 -0.31811 15 O -0.00142 0.01563 0.51854 16 O -0.45316 -0.00022 -0.66070 17 O 0.45208 0.00004 -0.66196 18 O 0.01353 0.01763 -0.05794 19 O -0.00002 -0.03766 0.49602 20 O 0.00239 -0.05248 -0.08535 21 O 0.00415 -0.05207 -0.06802 22 O 0.02008 -0.01740 0.13802 23 O -0.06418 0.04864 0.05093 24 O -0.04578 -0.01053 0.01151 25 O 0.08498 0.05630 -0.02731 26 O 0.04359 0.03436 -0.05347 27 O 0.01478 0.03480 -0.01459 28 O -0.12044 -0.04989 0.03395 29 O 0.00415 0.00120 -0.33334 30 O -0.00621 -0.00357 0.47129 31 O -0.45322 0.00058 -0.66038 32 O 0.45167 0.00016 -0.66154 33 O -0.02531 -0.00063 0.03383 34 O -0.02413 0.01613 0.55892 35 O 0.00759 0.04406 -0.09973 36 O 0.00076 0.04640 -0.07702 37 O 0.03806 0.01577 0.03911 38 O 0.05067 0.02666 -0.02840 39 O -0.08779 -0.02844 -0.00759 40 O 0.14659 -0.08708 -0.05593 41 O -0.01143 0.03955 0.18443 42 O -0.03355 0.00420 0.00239 43 O 0.03815 0.01018 0.06344 44 O -0.00124 -0.00843 1.41299 45 O -0.00040 0.01079 1.41305 46 O -0.00011 0.00049 1.48402 47 Ru -0.00066 -0.00695 1.63012 48 Ru 0.00254 -0.00166 -2.38491 49 Ru 0.01655 -0.05257 0.41108 50 Ru 0.00078 -0.00564 -0.22903 51 Ru -0.03718 0.01869 -0.01224 52 Ru -0.04680 -0.02443 -0.02226 53 Ti -0.00213 -0.00130 -0.00324 54 Ru 0.00641 -0.01999 -0.03092 55 Ru -0.00050 0.00680 1.62975 56 Ru 0.00294 -0.06082 -2.42425 57 Ru 0.00216 0.01475 0.38762 58 Ru -0.00400 0.00516 -0.28945 59 Ru -0.00840 0.00642 0.01485 60 Ru 0.01982 -0.02103 0.08794 61 Ru 0.03138 -0.12069 -0.02660 62 Ru -0.00012 -0.00014 1.65255 63 Ru 0.00517 0.06364 -2.42618 64 Ru 0.02027 0.01114 -0.07984 65 Ru -0.00548 0.00052 -0.27799 66 Ru 0.02176 -0.02413 -0.01670 67 Ru 0.04497 0.02274 -0.02992 68 Ru 0.04714 0.08390 0.00967 69 O 0.02068 0.01499 -0.02500 70 O -0.00006 -0.03743 0.02094 71 O 0.00272 -0.05572 0.00090 72 O -0.00549 -0.03239 -0.01520 73 Ti 0.06116 0.02394 -0.01573 74 Ti -0.03985 0.10294 0.04413 75 O -0.10651 -0.03393 -0.14357 76 H -0.07916 -0.00047 -0.05667 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O ORu O O Ru O ORu ORu 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 3.206885 0.003615 20.168590 ( 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 0.045429 -0.011806 23.426658 ( 0.0000, 0.0000, 0.0000) 9 O 3.200229 -0.030508 22.567725 ( 0.0000, 0.0000, 0.0000) 10 O 1.233251 1.549335 21.436400 ( 0.0000, 0.0000, 0.0000) 11 O 5.191090 1.552434 21.462423 ( 0.0000, 0.0000, 0.0000) 12 O 0.029212 0.023713 25.848154 ( 0.0000, 0.0000, 0.0000) 13 O 4.499889 1.548631 24.745008 ( 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 3.204241 3.086736 20.168395 ( 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 0.044282 3.120330 23.422335 ( 0.0000, 0.0000, 0.0000) 23 O 3.207977 3.124199 22.564855 ( 0.0000, 0.0000, 0.0000) 24 O 1.250264 4.671189 21.413757 ( 0.0000, 0.0000, 0.0000) 25 O 5.162214 4.664716 21.433109 ( 0.0000, 0.0000, 0.0000) 26 O 0.027564 3.070240 25.858170 ( 0.0000, 0.0000, 0.0000) 27 O 4.539182 4.663658 24.773895 ( 0.0000, 0.0000, 0.0000) 28 O 1.954689 4.699523 24.829955 ( 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 3.207983 6.213618 20.125670 ( 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 0.033548 6.208708 23.410937 ( 0.0000, 0.0000, 0.0000) 38 O 3.202364 6.208693 22.715318 ( 0.0000, 0.0000, 0.0000) 39 O 1.249366 7.756579 21.419753 ( 0.0000, 0.0000, 0.0000) 40 O 5.161667 7.763211 21.440419 ( 0.0000, 0.0000, 0.0000) 41 O -0.005769 6.217259 26.015279 ( 0.0000, 0.0000, 0.0000) 42 O 4.535192 7.751933 24.766309 ( 0.0000, 0.0000, 0.0000) 43 O 1.948805 7.722798 24.823909 ( 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 0.013496 -0.015544 21.447262 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211711 1.547100 21.454062 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.233048 -0.002749 25.153987 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.032788 1.551362 24.785281 ( 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 0.013430 3.118679 21.444477 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205628 4.708527 21.460388 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.053933 4.633150 24.733697 ( 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 0.006142 6.213842 21.445922 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203903 7.710322 21.468530 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.050038 7.791627 24.727407 ( 0.0000, 0.0000, 0.0000) 69 O 3.473372 6.203350 26.887952 ( 0.0000, 0.0000, 0.0000) 70 O 3.251333 3.093562 26.794598 ( 0.0000, 0.0000, 0.0000) 71 O 3.255566 -0.009268 26.795961 ( 0.0000, 0.0000, 0.0000) 72 O 1.962568 1.548911 24.749181 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.288449 6.205574 25.246392 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.235475 3.091102 25.152156 ( 0.0000, 0.0000, 0.0000) 75 O 0.147427 6.237770 27.439373 ( 0.0000, 0.0000, 0.0000) 76 H -0.799381 6.248094 27.726314 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:35:10 -2.56 +inf -549.831738 3 1 iter: 2 02:36:10 -2.62 -2.72 -555.709613 3 1 iter: 3 02:37:10 -2.88 -1.70 -549.761456 3 1 iter: 4 02:38:11 -3.54 -3.22 -549.765544 3 1 iter: 5 02:39:11 -4.15 -3.35 -549.759238 3 1 iter: 6 02:40:11 -4.49 -3.39 -549.760539 3 1 iter: 7 02:41:11 -4.73 -3.53 -549.759787 2 1 iter: 8 02:42:11 -4.91 -3.62 -549.754614 2 1 iter: 9 02:43:11 -5.22 -3.13 -549.758327 2 1 iter: 10 02:44:11 -5.37 -3.77 -549.760318 2 1 iter: 11 02:45:11 -5.44 -3.70 -549.757118 3 1 iter: 12 02:46:11 -5.44 -3.65 -549.757363 3 1 iter: 13 02:47:11 -5.70 -4.05 -549.757490 2 1 iter: 14 02:48:11 -6.14 -4.23 -549.757399 2 1 iter: 15 02:49:11 -6.37 -4.34 -549.757123 2 1 iter: 16 02:50:11 -6.59 -4.33 -549.759756 2 1 iter: 17 02:51:11 -6.71 -3.87 -549.757490 2 1 iter: 18 02:52:11 -6.60 -4.49 -549.757174 2 1 iter: 19 02:53:11 -6.76 -4.47 -549.757561 2 1 iter: 20 02:54:11 -7.09 -4.51 -549.757413 2 1 iter: 21 02:55:11 -7.52 -4.72 -549.757400 2 1 Converged after 21 iterations. Dipole moment: (-82.805176, -44.912238, -0.680281) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.835072 Potential: -610.248861 External: +0.000000 XC: -409.604773 Entropy (-ST): -1.768160 Local: +26.145242 -------------------------- Free energy: -550.641480 Extrapolated: -549.757400 Dipole-layer corrected work functions: 5.686214, 7.750127 eV Fermi level: -6.71817 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.87508 0.55177 0 341 -6.80544 0.47021 0 342 -6.69093 0.28822 0 343 -6.67963 0.26988 1 340 -6.79828 0.46013 1 341 -6.73117 0.35496 1 342 -6.72010 0.33655 1 343 -6.69091 0.28818 No gap Forces in eV/Ang: 0 O -0.00040 0.00961 -0.31937 1 O -0.00440 -0.01110 0.51497 2 O -0.45022 -0.00006 -0.64885 3 O 0.45021 0.00002 -0.64952 4 O 0.00387 0.03016 -0.01971 5 O -0.00254 0.01543 0.51047 6 O -0.03159 -0.00693 -0.07305 7 O 0.03577 -0.00876 -0.06345 8 O -0.01893 -0.05276 -0.02856 9 O 0.02066 0.01498 -0.00869 10 O 0.02468 -0.01253 -0.00842 11 O -0.07275 -0.02828 -0.04496 12 O 0.02034 0.05368 0.02816 13 O 0.00828 -0.01482 -0.03584 14 O -0.00046 -0.01357 -0.31869 15 O -0.00176 0.01553 0.51364 16 O -0.45339 -0.00057 -0.66068 17 O 0.45245 -0.00045 -0.66181 18 O 0.00753 0.00780 -0.03017 19 O 0.00020 -0.04640 0.49453 20 O 0.00073 -0.05062 -0.08703 21 O 0.00554 -0.04918 -0.07121 22 O 0.01740 -0.01633 0.08810 23 O -0.04624 0.02224 0.02143 24 O -0.02855 0.00339 0.01099 25 O 0.04824 0.04090 -0.01081 26 O 0.03494 0.02030 -0.04526 27 O 0.01077 0.02066 -0.01218 28 O -0.07995 -0.02809 0.02740 29 O 0.00390 -0.00085 -0.33291 30 O -0.00588 -0.00149 0.46855 31 O -0.45332 0.00070 -0.66034 32 O 0.45203 0.00047 -0.66142 33 O -0.02064 0.00260 0.01747 34 O -0.01619 0.00095 0.55783 35 O 0.00442 0.03997 -0.09678 36 O 0.00317 0.04082 -0.07711 37 O 0.02599 0.00923 0.01816 38 O 0.04798 0.02088 -0.00007 39 O -0.05064 -0.01614 -0.00401 40 O 0.08079 -0.07296 -0.04092 41 O 0.00161 0.01482 0.07424 42 O -0.01576 0.00744 0.00197 43 O 0.01464 0.00873 0.04467 44 O -0.00117 -0.00756 1.41260 45 O -0.00058 0.01071 1.41317 46 O 0.00001 0.00057 1.48057 47 Ru -0.00053 -0.00638 1.63073 48 Ru 0.00255 -0.00194 -2.38685 49 Ru 0.01408 -0.04750 0.39077 50 Ru 0.00148 -0.00129 -0.23147 51 Ru -0.01999 0.01136 -0.00985 52 Ru -0.02958 -0.00639 -0.00762 53 Ti 0.00227 -0.00288 -0.00314 54 Ru -0.00219 -0.01086 -0.01464 55 Ru -0.00042 0.00636 1.63067 56 Ru 0.00292 -0.05808 -2.42404 57 Ru 0.00344 0.01155 0.37706 58 Ru -0.00430 0.01103 -0.28529 59 Ru -0.00347 0.00435 0.00823 60 Ru 0.01150 0.00918 0.05363 61 Ru 0.01412 -0.06955 -0.00530 62 Ru -0.00021 -0.00038 1.65238 63 Ru 0.00451 0.06021 -2.42450 64 Ru 0.01872 0.00097 -0.04952 65 Ru -0.00545 -0.00257 -0.27660 66 Ru 0.01458 -0.01258 -0.00928 67 Ru 0.02804 -0.00594 -0.01808 68 Ru 0.03050 0.03280 0.01538 69 O -0.01408 0.01926 -0.00461 70 O -0.00062 -0.02522 0.01827 71 O 0.00284 -0.05295 0.00344 72 O -0.00672 -0.02240 -0.01584 73 Ti 0.04200 0.01110 -0.00742 74 Ti -0.02467 0.06403 0.02423 75 O -0.05586 -0.00510 -0.07412 76 H -0.10751 -0.00054 -0.05234 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O ORu O O Ru O ORu ORu 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 3.206130 0.004029 20.166913 ( 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 0.045064 -0.012906 23.425345 ( 0.0000, 0.0000, 0.0000) 9 O 3.202243 -0.030625 22.567908 ( 0.0000, 0.0000, 0.0000) 10 O 1.232717 1.547423 21.435055 ( 0.0000, 0.0000, 0.0000) 11 O 5.187633 1.550093 21.457775 ( 0.0000, 0.0000, 0.0000) 12 O 0.030939 0.026665 25.850373 ( 0.0000, 0.0000, 0.0000) 13 O 4.500459 1.549876 24.741638 ( 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 3.203973 3.087000 20.166837 ( 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 0.043493 3.120104 23.424611 ( 0.0000, 0.0000, 0.0000) 23 O 3.206006 3.122931 22.567409 ( 0.0000, 0.0000, 0.0000) 24 O 1.249817 4.667921 21.415780 ( 0.0000, 0.0000, 0.0000) 25 O 5.164646 4.664160 21.433353 ( 0.0000, 0.0000, 0.0000) 26 O 0.029696 3.070955 25.856319 ( 0.0000, 0.0000, 0.0000) 27 O 4.539040 4.665068 24.772807 ( 0.0000, 0.0000, 0.0000) 28 O 1.952538 4.700359 24.831699 ( 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 3.207351 6.212497 20.126630 ( 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 0.035706 6.209426 23.412746 ( 0.0000, 0.0000, 0.0000) 38 O 3.205413 6.208343 22.707902 ( 0.0000, 0.0000, 0.0000) 39 O 1.248531 7.755718 21.418857 ( 0.0000, 0.0000, 0.0000) 40 O 5.164742 7.759692 21.436175 ( 0.0000, 0.0000, 0.0000) 41 O -0.009440 6.218723 26.018738 ( 0.0000, 0.0000, 0.0000) 42 O 4.534935 7.755517 24.767544 ( 0.0000, 0.0000, 0.0000) 43 O 1.949814 7.724220 24.826570 ( 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 0.012200 -0.016522 21.445625 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209429 1.546222 21.453628 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.233750 -0.000620 25.154056 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.033506 1.551385 24.783893 ( 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 0.012507 3.116763 21.444340 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206841 4.704612 21.460548 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.054271 4.632471 24.733342 ( 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 0.008209 6.212023 21.446739 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205503 7.712307 21.465121 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.051263 7.794375 24.728882 ( 0.0000, 0.0000, 0.0000) 69 O 3.463530 6.201416 26.887098 ( 0.0000, 0.0000, 0.0000) 70 O 3.251693 3.091469 26.796380 ( 0.0000, 0.0000, 0.0000) 71 O 3.254506 -0.013533 26.796400 ( 0.0000, 0.0000, 0.0000) 72 O 1.963453 1.548777 24.747314 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.289369 6.208641 25.245048 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.235221 3.094351 25.153869 ( 0.0000, 0.0000, 0.0000) 75 O 0.150717 6.235959 27.437514 ( 0.0000, 0.0000, 0.0000) 76 H -0.794449 6.248796 27.729950 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:57:23 -2.83 +inf -549.797089 3 1 iter: 2 02:58:23 -2.92 -2.87 -552.826909 3 1 iter: 3 02:59:23 -3.16 -1.83 -549.766702 3 1 iter: 4 03:00:24 -3.97 -3.28 -549.755880 3 1 iter: 5 03:01:24 -4.38 -3.37 -549.758347 3 1 iter: 6 03:02:24 -4.78 -3.58 -549.756119 3 1 iter: 7 03:03:24 -5.00 -3.68 -549.757337 2 1 iter: 8 03:04:24 -5.16 -3.70 -549.752805 2 1 iter: 9 03:05:24 -5.32 -3.12 -549.755077 2 1 iter: 10 03:06:24 -5.48 -3.84 -549.756161 2 1 iter: 11 03:07:24 -5.64 -3.78 -549.756839 3 1 iter: 12 03:08:24 -5.65 -3.89 -549.754645 2 1 iter: 13 03:09:24 -5.91 -4.06 -549.755410 2 1 iter: 14 03:10:24 -6.35 -4.31 -549.755356 2 1 iter: 15 03:11:24 -6.67 -4.46 -549.755158 2 1 iter: 16 03:12:24 -6.96 -4.48 -549.755619 2 1 iter: 17 03:13:24 -7.16 -4.40 -549.755238 2 1 iter: 18 03:14:24 -6.93 -4.58 -549.755184 2 1 iter: 19 03:15:24 -7.16 -4.76 -549.755673 2 1 iter: 20 03:16:24 -7.60 -4.65 -549.755340 2 1 Converged after 20 iterations. Dipole moment: (-82.917727, -44.733069, -0.678304) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.290818 Potential: -610.603997 External: +0.000000 XC: -409.697413 Entropy (-ST): -1.774816 Local: +26.142660 -------------------------- Free energy: -550.642748 Extrapolated: -549.755340 Dipole-layer corrected work functions: 5.686136, 7.744052 eV Fermi level: -6.71509 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.87157 0.55136 0 341 -6.80151 0.46902 0 342 -6.68745 0.28755 0 343 -6.67871 0.27336 1 340 -6.79635 0.46177 1 341 -6.72811 0.35499 1 342 -6.71676 0.33611 1 343 -6.68906 0.29019 No gap Forces in eV/Ang: 0 O -0.00021 0.00864 -0.31975 1 O -0.00400 -0.01106 0.51141 2 O -0.45003 -0.00005 -0.64913 3 O 0.44984 -0.00004 -0.64975 4 O 0.00108 0.01876 -0.00783 5 O -0.00325 0.01248 0.49776 6 O -0.03002 -0.00698 -0.07571 7 O 0.03423 -0.00821 -0.06557 8 O -0.01319 -0.03349 -0.02101 9 O 0.00744 0.00858 -0.01832 10 O 0.01752 -0.00538 0.00858 11 O -0.02363 -0.00058 0.01278 12 O 0.01039 0.04213 0.02130 13 O 0.00861 -0.01241 -0.01905 14 O -0.00041 -0.01460 -0.31928 15 O -0.00216 0.01558 0.51101 16 O -0.45309 -0.00069 -0.66042 17 O 0.45232 -0.00069 -0.66140 18 O 0.00286 0.00193 -0.00575 19 O 0.00003 -0.05206 0.49317 20 O 0.00011 -0.04884 -0.08785 21 O 0.00556 -0.04699 -0.07360 22 O 0.01709 -0.02447 0.03322 23 O -0.02127 0.01129 -0.00902 24 O -0.01029 0.01195 0.00041 25 O 0.01158 0.02850 -0.00105 26 O 0.02313 0.00318 -0.03034 27 O 0.00233 0.01112 -0.00268 28 O -0.02703 -0.01110 0.02001 29 O 0.00365 -0.00248 -0.33290 30 O -0.00526 0.00010 0.46630 31 O -0.45297 0.00068 -0.66009 32 O 0.45189 0.00064 -0.66111 33 O -0.01283 0.00425 0.00619 34 O -0.00774 -0.01288 0.55671 35 O 0.00244 0.03753 -0.09431 36 O 0.00433 0.03736 -0.07697 37 O 0.01721 0.00133 0.00459 38 O 0.03641 0.00228 0.04431 39 O -0.01218 -0.00104 0.00307 40 O 0.02254 -0.04149 -0.00701 41 O 0.01409 0.00115 -0.04988 42 O 0.01397 0.00146 -0.00036 43 O -0.00616 0.00459 0.02638 44 O -0.00103 -0.00731 1.41334 45 O -0.00084 0.01058 1.41421 46 O 0.00006 0.00073 1.47911 47 Ru -0.00045 -0.00626 1.63100 48 Ru 0.00273 -0.00206 -2.38665 49 Ru 0.01276 -0.04249 0.37771 50 Ru 0.00242 0.00214 -0.23311 51 Ru -0.00475 0.00306 -0.00822 52 Ru -0.01528 0.00465 -0.00185 53 Ti 0.00571 -0.00878 0.00371 54 Ru -0.00715 -0.00256 -0.00011 55 Ru -0.00039 0.00618 1.63122 56 Ru 0.00295 -0.05596 -2.42250 57 Ru 0.00495 0.00934 0.37042 58 Ru -0.00429 0.01627 -0.28178 59 Ru -0.00043 -0.00163 0.00348 60 Ru 0.00154 0.01474 0.03360 61 Ru -0.00618 -0.01857 0.01283 62 Ru -0.00025 -0.00037 1.65229 63 Ru 0.00389 0.05746 -2.42209 64 Ru 0.01568 -0.00507 -0.03444 65 Ru -0.00534 -0.00538 -0.27559 66 Ru 0.00909 -0.00269 -0.00715 67 Ru 0.01701 -0.00787 -0.00452 68 Ru 0.01954 -0.00459 0.02089 69 O 0.02797 0.02228 -0.01728 70 O -0.00247 -0.01049 0.00191 71 O 0.00160 -0.02994 -0.00477 72 O -0.01108 -0.00860 -0.01173 73 Ti 0.02559 0.00020 0.00299 74 Ti -0.01082 0.02710 0.01607 75 O -0.05506 0.00780 0.00591 76 H -0.09498 -0.00133 -0.04618 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O ORu O O Ru O ORu ORu 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 3.206815 0.005024 20.167693 ( 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 0.044992 -0.013169 23.425576 ( 0.0000, 0.0000, 0.0000) 9 O 3.202551 -0.030915 22.567124 ( 0.0000, 0.0000, 0.0000) 10 O 1.232644 1.547831 21.434389 ( 0.0000, 0.0000, 0.0000) 11 O 5.187862 1.551143 21.459553 ( 0.0000, 0.0000, 0.0000) 12 O 0.031407 0.025650 25.850828 ( 0.0000, 0.0000, 0.0000) 13 O 4.500259 1.549474 24.741428 ( 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 3.204341 3.087918 20.167253 ( 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 0.043195 3.120551 23.425554 ( 0.0000, 0.0000, 0.0000) 23 O 3.205124 3.125900 22.566470 ( 0.0000, 0.0000, 0.0000) 24 O 1.249918 4.669299 21.415995 ( 0.0000, 0.0000, 0.0000) 25 O 5.164985 4.665966 21.433488 ( 0.0000, 0.0000, 0.0000) 26 O 0.029956 3.070250 25.856399 ( 0.0000, 0.0000, 0.0000) 27 O 4.539512 4.664117 24.772451 ( 0.0000, 0.0000, 0.0000) 28 O 1.952247 4.699170 24.831845 ( 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 3.206602 6.213935 20.125441 ( 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 0.035744 6.209043 23.413210 ( 0.0000, 0.0000, 0.0000) 38 O 3.205146 6.208161 22.713524 ( 0.0000, 0.0000, 0.0000) 39 O 1.247744 7.755859 21.418729 ( 0.0000, 0.0000, 0.0000) 40 O 5.164965 7.759541 21.436202 ( 0.0000, 0.0000, 0.0000) 41 O -0.006764 6.218134 26.019316 ( 0.0000, 0.0000, 0.0000) 42 O 4.534262 7.754712 24.767163 ( 0.0000, 0.0000, 0.0000) 43 O 1.950232 7.723577 24.827415 ( 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 0.011780 -0.015844 21.445919 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209384 1.547119 21.453731 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.233084 -0.001609 25.154035 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.033086 1.550040 24.783982 ( 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 0.012628 3.117831 21.444777 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207044 4.707904 21.461408 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.054441 4.631031 24.733239 ( 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 0.008219 6.212445 21.446907 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205251 7.710802 21.466050 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.051109 7.793532 24.729077 ( 0.0000, 0.0000, 0.0000) 69 O 3.470113 6.203380 26.887598 ( 0.0000, 0.0000, 0.0000) 70 O 3.251452 3.092078 26.796384 ( 0.0000, 0.0000, 0.0000) 71 O 3.255206 -0.014493 26.796359 ( 0.0000, 0.0000, 0.0000) 72 O 1.963433 1.546885 24.747484 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.289977 6.207833 25.245797 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.234306 3.093627 25.153917 ( 0.0000, 0.0000, 0.0000) 75 O 0.144673 6.237419 27.437026 ( 0.0000, 0.0000, 0.0000) 76 H -0.802559 6.248156 27.722670 ( 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 03:18:37 -3.26 +inf -549.776945 3 1 iter: 2 03:19:37 -3.58 -3.21 -550.119801 3 1 iter: 3 03:20:37 -3.85 -2.26 -549.774221 3 1 iter: 4 03:21:37 -4.38 -3.08 -549.758901 3 1 iter: 5 03:22:37 -5.04 -3.58 -549.757368 3 1 iter: 6 03:23:37 -5.18 -3.58 -549.759390 2 1 iter: 7 03:24:37 -5.43 -3.97 -549.758163 2 1 iter: 8 03:25:37 -5.59 -3.89 -549.760529 2 1 iter: 9 03:26:37 -5.81 -3.99 -549.759719 2 1 iter: 10 03:27:37 -5.89 -3.97 -549.759874 2 1 iter: 11 03:28:37 -6.05 -4.20 -549.759525 2 1 iter: 12 03:29:37 -6.35 -4.45 -549.760577 2 1 iter: 13 03:30:37 -6.68 -4.09 -549.759363 2 1 iter: 14 03:31:37 -7.12 -4.55 -549.759525 2 1 iter: 15 03:32:37 -6.99 -4.66 -549.759608 2 1 iter: 16 03:33:37 -7.18 -4.41 -549.759548 2 1 iter: 17 03:34:37 -7.21 -4.69 -549.759070 2 1 iter: 18 03:35:37 -7.48 -4.58 -549.759513 2 1 Converged after 18 iterations. Dipole moment: (-83.031386, -44.609086, -0.680861) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.058505 Potential: -610.404205 External: +0.000000 XC: -409.670923 Entropy (-ST): -1.770798 Local: +26.142509 -------------------------- Free energy: -550.644912 Extrapolated: -549.759513 Dipole-layer corrected work functions: 5.685804, 7.751478 eV Fermi level: -6.71864 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.87560 0.55182 0 341 -6.80579 0.47004 0 342 -6.69154 0.28845 0 343 -6.68077 0.27096 1 340 -6.80004 0.46198 1 341 -6.73184 0.35530 1 342 -6.72041 0.33628 1 343 -6.69177 0.28882 No gap Forces in eV/Ang: 0 O -0.00007 0.00910 -0.31971 1 O -0.00436 -0.01160 0.51372 2 O -0.44993 -0.00000 -0.64858 3 O 0.44970 -0.00002 -0.64927 4 O -0.00287 0.00754 -0.00413 5 O -0.00602 0.01630 0.49867 6 O -0.03027 -0.00609 -0.07598 7 O 0.03512 -0.00739 -0.06481 8 O -0.01441 -0.03335 -0.02201 9 O 0.00140 0.00860 -0.02023 10 O 0.01704 0.00038 0.02277 11 O -0.02968 0.00067 0.00232 12 O 0.00117 0.04628 0.01707 13 O 0.00914 -0.01469 -0.01272 14 O -0.00039 -0.01391 -0.31939 15 O -0.00244 0.01587 0.51269 16 O -0.45297 -0.00056 -0.66032 17 O 0.45221 -0.00055 -0.66128 18 O 0.00285 0.00724 0.00111 19 O -0.00094 -0.04839 0.49620 20 O 0.00090 -0.04908 -0.08699 21 O 0.00434 -0.04841 -0.07313 22 O 0.02123 -0.04467 0.01115 23 O -0.01799 0.00115 -0.00949 24 O -0.00216 0.01215 -0.00281 25 O -0.00545 0.02297 0.00047 26 O 0.01890 -0.00513 -0.02752 27 O -0.00464 0.01730 0.00667 28 O -0.01092 -0.00575 0.02312 29 O 0.00354 -0.00211 -0.33310 30 O -0.00476 -0.00017 0.46621 31 O -0.45289 0.00050 -0.66002 32 O 0.45177 0.00048 -0.66108 33 O -0.00912 -0.00614 0.01522 34 O -0.00701 -0.01205 0.55477 35 O 0.00370 0.03996 -0.09505 36 O 0.00299 0.04099 -0.07742 37 O 0.01784 -0.00186 0.00197 38 O 0.03723 0.02450 0.01376 39 O 0.00673 0.00601 0.00951 40 O 0.00821 -0.03236 0.00068 41 O 0.01548 -0.00046 -0.13790 42 O 0.03650 -0.00545 -0.00043 43 O -0.01848 0.00414 0.02177 44 O -0.00092 -0.00796 1.41376 45 O -0.00098 0.01063 1.41430 46 O -0.00004 0.00063 1.48152 47 Ru -0.00051 -0.00656 1.63061 48 Ru 0.00297 -0.00140 -2.38523 49 Ru 0.01376 -0.04417 0.38468 50 Ru 0.00263 0.00139 -0.23160 51 Ru 0.00126 -0.00257 -0.01063 52 Ru -0.01385 0.00941 0.00346 53 Ti 0.01253 -0.00975 0.00249 54 Ru -0.00732 0.00661 0.00883 55 Ru -0.00044 0.00655 1.63092 56 Ru 0.00305 -0.05776 -2.42243 57 Ru 0.00577 0.01352 0.37446 58 Ru -0.00418 0.01455 -0.28125 59 Ru 0.00096 -0.00518 0.00220 60 Ru -0.00095 0.01842 0.03439 61 Ru -0.01361 0.00201 0.02571 62 Ru -0.00018 -0.00036 1.65229 63 Ru 0.00385 0.05864 -2.42212 64 Ru 0.01379 -0.00199 -0.05156 65 Ru -0.00522 -0.00500 -0.27568 66 Ru 0.01193 0.00146 -0.00653 67 Ru 0.01813 -0.00854 0.00440 68 Ru 0.02072 -0.01475 0.02372 69 O -0.00116 0.01286 -0.00936 70 O -0.00288 -0.01392 -0.00013 71 O 0.00053 -0.01652 -0.00477 72 O -0.01755 0.00276 -0.01120 73 Ti 0.01656 -0.00527 0.00405 74 Ti -0.00724 0.01839 0.01531 75 O -0.07780 -0.00458 0.09107 76 H -0.10856 -0.00242 -0.02885 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.209259 0.008102 20.170796 ( 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 0.044481 -0.014563 23.426348 ( 0.0000, 0.0000, 0.0000) 9 O 3.202536 -0.031431 22.564208 ( 0.0000, 0.0000, 0.0000) 10 O 1.233257 1.550135 21.433610 ( 0.0000, 0.0000, 0.0000) 11 O 5.188970 1.555239 21.466617 ( 0.0000, 0.0000, 0.0000) 12 O 0.031935 0.022364 25.851495 ( 0.0000, 0.0000, 0.0000) 13 O 4.499502 1.547094 24.742141 ( 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 3.205765 3.090916 20.169138 ( 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 0.043294 3.120796 23.428064 ( 0.0000, 0.0000, 0.0000) 23 O 3.202743 3.135902 22.562395 ( 0.0000, 0.0000, 0.0000) 24 O 1.250205 4.675577 21.415581 ( 0.0000, 0.0000, 0.0000) 25 O 5.164893 4.672583 21.433690 ( 0.0000, 0.0000, 0.0000) 26 O 0.030144 3.067742 25.856898 ( 0.0000, 0.0000, 0.0000) 27 O 4.540895 4.661098 24.772089 ( 0.0000, 0.0000, 0.0000) 28 O 1.951686 4.694713 24.832036 ( 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 3.204337 6.218684 20.121947 ( 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 0.035267 6.207474 23.413922 ( 0.0000, 0.0000, 0.0000) 38 O 3.203749 6.209006 22.734241 ( 0.0000, 0.0000, 0.0000) 39 O 1.245605 7.756784 21.419033 ( 0.0000, 0.0000, 0.0000) 40 O 5.164853 7.759850 21.438287 ( 0.0000, 0.0000, 0.0000) 41 O 0.003810 6.215715 26.017310 ( 0.0000, 0.0000, 0.0000) 42 O 4.533049 7.750078 24.765334 ( 0.0000, 0.0000, 0.0000) 43 O 1.950736 7.720975 24.829333 ( 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 0.011046 -0.013117 21.447412 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209944 1.550514 21.454303 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.230984 -0.006023 25.153834 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.031260 1.545825 24.785029 ( 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 0.013443 3.121990 21.446363 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207091 4.720565 21.465218 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.054644 4.626508 24.733491 ( 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 0.007584 6.214621 21.446754 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204248 7.705004 21.470762 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.050677 7.789583 24.729372 ( 0.0000, 0.0000, 0.0000) 69 O 3.494757 6.210693 26.889705 ( 0.0000, 0.0000, 0.0000) 70 O 3.250471 3.094496 26.795672 ( 0.0000, 0.0000, 0.0000) 71 O 3.257969 -0.015646 26.795994 ( 0.0000, 0.0000, 0.0000) 72 O 1.962466 1.541126 24.748740 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.291961 6.203626 25.248758 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.231301 3.090538 25.153536 ( 0.0000, 0.0000, 0.0000) 75 O 0.121754 6.242411 27.437586 ( 0.0000, 0.0000, 0.0000) 76 H -0.833636 6.245748 27.697601 ( 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 03:37:49 -2.13 +inf -549.803080 3 1 iter: 2 03:38:49 -2.85 -2.87 -550.098346 4 1 iter: 3 03:39:49 -3.12 -2.37 -550.103769 3 1 iter: 4 03:40:49 -3.56 -2.27 -549.776354 3 1 iter: 5 03:41:49 -3.99 -3.16 -549.769840 3 1 iter: 6 03:42:49 -4.13 -3.14 -549.771298 3 1 iter: 7 03:43:49 -4.42 -3.47 -549.768904 3 1 iter: 8 03:44:49 -4.59 -3.40 -549.778498 2 1 iter: 9 03:45:49 -4.82 -3.28 -549.768415 3 1 iter: 10 03:46:49 -4.80 -3.45 -549.774801 2 1 iter: 11 03:47:49 -5.22 -3.67 -549.771635 3 1 iter: 12 03:48:49 -5.37 -3.70 -549.774881 3 1 iter: 13 03:49:49 -5.61 -3.66 -549.770307 2 1 iter: 14 03:50:49 -5.89 -3.88 -549.772778 2 1 iter: 15 03:51:49 -6.10 -3.92 -549.771528 2 1 iter: 16 03:52:49 -6.31 -4.18 -549.771203 2 1 iter: 17 03:53:49 -6.12 -4.25 -549.771403 2 1 iter: 18 03:54:49 -6.47 -4.19 -549.772016 2 1 iter: 19 03:55:49 -6.30 -4.28 -549.770762 2 1 iter: 20 03:56:49 -6.61 -4.30 -549.771437 2 1 iter: 21 03:57:49 -6.94 -4.62 -549.771485 2 1 iter: 22 03:58:50 -6.90 -4.65 -549.770621 2 1 iter: 23 03:59:50 -6.88 -4.28 -549.771344 2 1 iter: 24 04:00:50 -7.28 -4.73 -549.771303 2 1 iter: 25 04:01:50 -7.47 -4.70 -549.771247 2 1 Converged after 25 iterations. Dipole moment: (-83.281674, -44.323993, -0.689977) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.160622 Potential: -609.685677 External: +0.000000 XC: -409.526757 Entropy (-ST): -1.756897 Local: +26.159013 -------------------------- Free energy: -550.649696 Extrapolated: -549.771247 Dipole-layer corrected work functions: 5.685799, 7.779129 eV Fermi level: -6.73246 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.89105 0.55335 0 341 -6.82118 0.47221 0 342 -6.70750 0.29194 0 343 -6.68870 0.26153 1 340 -6.81351 0.46147 1 341 -6.74627 0.35631 1 342 -6.73441 0.33658 1 343 -6.70231 0.28346 No gap Forces in eV/Ang: 0 O 0.00014 0.01094 -0.31995 1 O -0.00563 -0.01327 0.52151 2 O -0.45044 -0.00002 -0.64801 3 O 0.45011 -0.00013 -0.64888 4 O -0.01989 -0.01346 -0.01064 5 O -0.01287 0.02841 0.50896 6 O -0.03330 -0.00379 -0.07415 7 O 0.03964 -0.00532 -0.05943 8 O -0.01562 -0.02921 -0.02252 9 O -0.00362 -0.00483 -0.00826 10 O 0.00427 0.00902 0.03270 11 O -0.06636 -0.02282 -0.05463 12 O -0.01330 0.04472 0.01790 13 O 0.00667 -0.00861 -0.01804 14 O -0.00056 -0.01095 -0.31918 15 O -0.00339 0.01568 0.51799 16 O -0.45320 -0.00023 -0.66102 17 O 0.45240 -0.00014 -0.66197 18 O 0.00202 0.02027 -0.00404 19 O -0.00291 -0.03495 0.50688 20 O 0.00447 -0.05028 -0.08657 21 O 0.00024 -0.05265 -0.07315 22 O 0.01909 -0.05553 -0.02069 23 O -0.01278 -0.01010 0.01516 24 O 0.00953 -0.01697 0.00646 25 O -0.01652 -0.00183 0.00367 26 O 0.01389 -0.01113 -0.03048 27 O -0.02854 0.03187 0.01836 28 O 0.02157 -0.00435 0.03178 29 O 0.00339 -0.00029 -0.33342 30 O -0.00317 -0.00172 0.46854 31 O -0.45330 0.00028 -0.66074 32 O 0.45203 0.00027 -0.66191 33 O 0.00655 -0.03131 0.04390 34 O -0.00865 -0.00096 0.54966 35 O 0.00844 0.04758 -0.09773 36 O -0.00162 0.05145 -0.07925 37 O 0.02630 -0.00196 0.00104 38 O 0.03258 0.02683 -0.06902 39 O 0.02991 0.01701 0.01254 40 O 0.00251 -0.01958 -0.00935 41 O -0.01320 0.02360 -0.08774 42 O 0.06622 -0.00507 0.00124 43 O -0.01848 0.01653 0.02735 44 O -0.00080 -0.00994 1.41320 45 O -0.00121 0.01026 1.41276 46 O -0.00031 0.00054 1.48540 47 Ru -0.00070 -0.00700 1.62920 48 Ru 0.00377 0.00025 -2.38734 49 Ru 0.01906 -0.04398 0.40773 50 Ru 0.00308 -0.00223 -0.22661 51 Ru 0.01369 -0.02338 -0.01570 52 Ru -0.01299 0.01134 -0.02064 53 Ti 0.02294 -0.00681 -0.00094 54 Ru -0.00423 0.02140 0.00219 55 Ru -0.00063 0.00690 1.62940 56 Ru 0.00337 -0.06438 -2.42781 57 Ru 0.00899 0.02178 0.39060 58 Ru -0.00380 0.00525 -0.28040 59 Ru 0.00017 -0.01481 -0.00514 60 Ru -0.00970 -0.00960 0.03643 61 Ru -0.02429 0.02230 0.02456 62 Ru 0.00004 0.00002 1.65203 63 Ru 0.00393 0.06448 -2.42835 64 Ru 0.00682 0.01245 -0.09896 65 Ru -0.00475 -0.00248 -0.27390 66 Ru 0.01504 0.00911 -0.00823 67 Ru 0.02327 0.04205 0.00607 68 Ru 0.02133 -0.02026 0.01642 69 O 0.02635 -0.00412 -0.03454 70 O -0.00507 -0.02578 0.01028 71 O -0.00573 -0.01002 -0.00012 72 O -0.01371 0.02691 -0.01072 73 Ti 0.01993 0.02055 -0.00110 74 Ti -0.00468 0.00399 0.00612 75 O -0.11058 -0.03701 0.00900 76 H -0.12631 -0.00527 0.00555 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.210930 0.011130 20.172904 ( 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 0.043478 -0.017056 23.426044 ( 0.0000, 0.0000, 0.0000) 9 O 3.203363 -0.032146 22.561176 ( 0.0000, 0.0000, 0.0000) 10 O 1.233713 1.551755 21.432891 ( 0.0000, 0.0000, 0.0000) 11 O 5.187166 1.557794 21.470526 ( 0.0000, 0.0000, 0.0000) 12 O 0.032990 0.021336 25.853571 ( 0.0000, 0.0000, 0.0000) 13 O 4.499156 1.545116 24.740895 ( 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 3.207097 3.094414 20.170228 ( 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 0.043407 3.119858 23.431145 ( 0.0000, 0.0000, 0.0000) 23 O 3.199239 3.145185 22.559756 ( 0.0000, 0.0000, 0.0000) 24 O 1.250509 4.679962 21.416240 ( 0.0000, 0.0000, 0.0000) 25 O 5.165568 4.678914 21.434128 ( 0.0000, 0.0000, 0.0000) 26 O 0.031607 3.065325 25.855882 ( 0.0000, 0.0000, 0.0000) 27 O 4.541586 4.659357 24.771580 ( 0.0000, 0.0000, 0.0000) 28 O 1.950694 4.690547 24.833682 ( 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 3.201936 6.222307 20.119793 ( 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 0.036346 6.206188 23.415458 ( 0.0000, 0.0000, 0.0000) 38 O 3.204406 6.210052 22.750371 ( 0.0000, 0.0000, 0.0000) 39 O 1.243738 7.757697 21.419168 ( 0.0000, 0.0000, 0.0000) 40 O 5.166102 7.758125 21.438270 ( 0.0000, 0.0000, 0.0000) 41 O 0.012411 6.214497 26.015467 ( 0.0000, 0.0000, 0.0000) 42 O 4.533154 7.747007 24.764080 ( 0.0000, 0.0000, 0.0000) 43 O 1.951311 7.719398 24.833072 ( 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 0.010019 -0.011340 21.447818 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209195 1.553756 21.454163 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.229669 -0.009659 25.153683 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029649 1.542015 24.785455 ( 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 0.013819 3.124942 21.447768 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207461 4.731183 21.469884 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.054462 4.622118 24.734062 ( 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 0.008208 6.216150 21.446790 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204463 7.701122 21.474009 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.051253 7.786458 24.730731 ( 0.0000, 0.0000, 0.0000) 69 O 3.515932 6.217125 26.890482 ( 0.0000, 0.0000, 0.0000) 70 O 3.249529 3.095465 26.795974 ( 0.0000, 0.0000, 0.0000) 71 O 3.260121 -0.018992 26.795787 ( 0.0000, 0.0000, 0.0000) 72 O 1.961617 1.535867 24.748911 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.294844 6.201336 25.251151 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.228097 3.088964 25.154047 ( 0.0000, 0.0000, 0.0000) 75 O 0.098077 6.245861 27.436620 ( 0.0000, 0.0000, 0.0000) 76 H -0.865308 6.243549 27.674175 ( 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 04:04:01 -2.24 +inf -549.959142 3 1 iter: 2 04:05:02 -2.28 -2.56 -561.901106 4 1 iter: 3 04:06:02 -2.56 -1.59 -549.852783 4 1 iter: 4 04:07:03 -3.09 -2.58 -549.787214 3 1 iter: 5 04:08:03 -3.82 -2.92 -549.777707 3 1 iter: 6 04:09:03 -4.02 -3.06 -549.780742 2 1 iter: 7 04:10:03 -4.55 -3.45 -549.775558 3 1 iter: 8 04:11:03 -4.50 -3.22 -549.782002 2 1 iter: 9 04:12:03 -4.58 -3.41 -549.784783 2 1 iter: 10 04:13:03 -4.75 -3.34 -549.782000 3 1 iter: 11 04:14:04 -5.03 -3.49 -549.775031 3 1 iter: 12 04:15:04 -5.25 -3.60 -549.781236 2 1 iter: 13 04:16:04 -5.62 -3.68 -549.778971 2 1 iter: 14 04:17:04 -5.88 -3.99 -549.778167 2 1 iter: 15 04:18:04 -6.02 -4.12 -549.779411 2 1 iter: 16 04:19:04 -6.30 -3.92 -549.778381 2 1 iter: 17 04:20:04 -6.27 -4.30 -549.776764 2 1 iter: 18 04:21:04 -6.66 -4.05 -549.778642 2 1 iter: 19 04:22:04 -6.50 -4.24 -549.777970 2 1 iter: 20 04:23:04 -6.38 -4.46 -549.777603 2 1 iter: 21 04:24:04 -6.62 -4.39 -549.777962 2 1 iter: 22 04:25:04 -7.00 -4.61 -549.777712 2 1 iter: 23 04:26:04 -7.31 -4.53 -549.777699 2 1 iter: 24 04:27:04 -7.00 -4.67 -549.779469 2 1 iter: 25 04:28:04 -7.04 -4.13 -549.777949 2 1 iter: 26 04:29:04 -7.54 -5.03 -549.778027 2 1 Converged after 26 iterations. Dipole moment: (-83.373069, -43.865794, -0.697878) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.535845 Potential: -609.176420 External: +0.000000 XC: -409.432639 Entropy (-ST): -1.747318 Local: +26.168847 -------------------------- Free energy: -550.651686 Extrapolated: -549.778027 Dipole-layer corrected work functions: 5.685528, 7.802830 eV Fermi level: -6.74418 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.90404 0.55455 0 341 -6.83394 0.47363 0 342 -6.72117 0.29516 0 343 -6.69667 0.25561 1 340 -6.82566 0.46209 1 341 -6.75897 0.35793 1 342 -6.74612 0.33657 1 343 -6.71185 0.27991 No gap Forces in eV/Ang: 0 O 0.00044 0.01221 -0.32044 1 O -0.00650 -0.01481 0.52717 2 O -0.45084 -0.00003 -0.64732 3 O 0.45036 -0.00021 -0.64835 4 O -0.03810 -0.03814 -0.02419 5 O -0.01922 0.03846 0.51352 6 O -0.03442 -0.00128 -0.07344 7 O 0.04240 -0.00288 -0.05540 8 O -0.00887 -0.00775 -0.01201 9 O -0.01392 -0.00882 0.01800 10 O -0.01760 0.02108 0.04218 11 O -0.04677 -0.03063 -0.07176 12 O -0.03546 0.03425 0.01374 13 O -0.00271 -0.00218 -0.01437 14 O -0.00057 -0.00832 -0.31917 15 O -0.00465 0.01538 0.52178 16 O -0.45315 0.00008 -0.66123 17 O 0.45236 0.00016 -0.66212 18 O -0.00342 0.03689 -0.00623 19 O -0.00527 -0.02380 0.51828 20 O 0.00687 -0.05041 -0.08610 21 O -0.00264 -0.05623 -0.07416 22 O 0.00982 -0.05818 -0.06993 23 O 0.02157 -0.09018 0.02811 24 O 0.02043 -0.05137 0.01412 25 O -0.02997 -0.06815 0.00639 26 O 0.00206 -0.02567 -0.01295 27 O -0.04786 0.03288 0.03341 28 O 0.06663 0.01314 0.04314 29 O 0.00287 0.00052 -0.33355 30 O -0.00140 -0.00231 0.47188 31 O -0.45334 0.00002 -0.66097 32 O 0.45209 0.00009 -0.66223 33 O 0.03040 -0.05957 0.06839 34 O -0.00680 0.00473 0.54315 35 O 0.01145 0.05364 -0.09795 36 O -0.00473 0.06069 -0.08086 37 O 0.02980 -0.00501 0.00003 38 O -0.00893 0.04744 -0.08301 39 O 0.06700 0.02563 0.01660 40 O -0.02536 0.01429 -0.00432 41 O -0.03654 0.01326 -0.08582 42 O 0.08709 0.00062 0.00213 43 O -0.01014 0.02457 0.02561 44 O -0.00067 -0.01146 1.41339 45 O -0.00156 0.00975 1.41231 46 O -0.00051 0.00046 1.48794 47 Ru -0.00082 -0.00726 1.62850 48 Ru 0.00467 0.00176 -2.38807 49 Ru 0.02257 -0.04224 0.42314 50 Ru 0.00320 -0.00363 -0.22296 51 Ru 0.02166 -0.03208 -0.01450 52 Ru -0.00542 0.01777 -0.02697 53 Ti 0.03247 0.00093 -0.00186 54 Ru 0.00311 0.02145 0.00189 55 Ru -0.00076 0.00714 1.62864 56 Ru 0.00371 -0.06852 -2.43005 57 Ru 0.01350 0.03077 0.40394 58 Ru -0.00401 -0.00232 -0.27760 59 Ru -0.00712 -0.03077 -0.01422 60 Ru -0.01419 -0.04215 0.01284 61 Ru -0.02614 0.06426 0.01343 62 Ru 0.00023 0.00033 1.65193 63 Ru 0.00368 0.06766 -2.43082 64 Ru 0.00012 0.02041 -0.13267 65 Ru -0.00483 -0.00058 -0.27290 66 Ru 0.01436 0.01439 -0.00588 67 Ru 0.01889 0.07846 0.01022 68 Ru 0.01538 -0.01277 -0.00820 69 O 0.01975 -0.03293 -0.02100 70 O -0.00978 -0.02830 0.01095 71 O -0.01873 0.01574 -0.00124 72 O -0.00288 0.05737 -0.00138 73 Ti -0.01262 0.02805 -0.01534 74 Ti 0.00209 -0.02728 -0.00593 75 O -0.17424 -0.02686 0.05575 76 H -0.06301 0.00602 0.00534 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.210404 0.011253 20.172316 ( 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 0.042958 -0.018191 23.425265 ( 0.0000, 0.0000, 0.0000) 9 O 3.203718 -0.032239 22.560915 ( 0.0000, 0.0000, 0.0000) 10 O 1.233697 1.551815 21.433333 ( 0.0000, 0.0000, 0.0000) 11 O 5.185171 1.557068 21.469021 ( 0.0000, 0.0000, 0.0000) 12 O 0.033032 0.022933 25.854708 ( 0.0000, 0.0000, 0.0000) 13 O 4.499298 1.544899 24.739624 ( 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 3.207183 3.095384 20.169821 ( 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 0.043677 3.118514 23.431408 ( 0.0000, 0.0000, 0.0000) 23 O 3.198509 3.144793 22.560313 ( 0.0000, 0.0000, 0.0000) 24 O 1.250586 4.679186 21.416910 ( 0.0000, 0.0000, 0.0000) 25 O 5.165848 4.678909 21.434311 ( 0.0000, 0.0000, 0.0000) 26 O 0.032523 3.064921 25.854760 ( 0.0000, 0.0000, 0.0000) 27 O 4.540907 4.660119 24.771771 ( 0.0000, 0.0000, 0.0000) 28 O 1.950749 4.690258 24.835113 ( 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 3.201850 6.221633 20.120954 ( 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 0.037575 6.206141 23.416024 ( 0.0000, 0.0000, 0.0000) 38 O 3.205443 6.210867 22.749970 ( 0.0000, 0.0000, 0.0000) 39 O 1.244169 7.757997 21.419299 ( 0.0000, 0.0000, 0.0000) 40 O 5.166805 7.756837 21.437298 ( 0.0000, 0.0000, 0.0000) 41 O 0.012266 6.214934 26.014521 ( 0.0000, 0.0000, 0.0000) 42 O 4.534627 7.747363 24.764196 ( 0.0000, 0.0000, 0.0000) 43 O 1.951341 7.719960 24.834752 ( 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 0.009900 -0.011780 21.447194 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208360 1.554229 21.453590 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.230226 -0.009806 25.153690 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029566 1.541869 24.785215 ( 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 0.013552 3.124406 21.447721 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207540 4.731098 21.471153 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.054088 4.622085 24.734373 ( 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 0.009028 6.216118 21.446726 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205355 7.702230 21.473744 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.052110 7.786518 24.731320 ( 0.0000, 0.0000, 0.0000) 69 O 3.517084 6.217297 26.889771 ( 0.0000, 0.0000, 0.0000) 70 O 3.249307 3.094591 26.796562 ( 0.0000, 0.0000, 0.0000) 71 O 3.259890 -0.020318 26.795759 ( 0.0000, 0.0000, 0.0000) 72 O 1.961470 1.536042 24.748395 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.295515 6.202147 25.250991 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.227577 3.089434 25.154545 ( 0.0000, 0.0000, 0.0000) 75 O 0.092922 6.245519 27.436198 ( 0.0000, 0.0000, 0.0000) 76 H -0.870338 6.243517 27.671858 ( 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 04:31:15 -3.67 +inf -549.816516 3 1 iter: 2 04:32:15 -3.20 -2.97 -552.052423 3 1 iter: 3 04:33:15 -3.33 -1.89 -549.782677 3 1 iter: 4 04:34:16 -4.17 -3.48 -549.780916 3 1 iter: 5 04:35:16 -4.85 -3.68 -549.778179 3 1 iter: 6 04:36:16 -5.16 -3.78 -549.779458 2 1 iter: 7 04:37:16 -5.59 -4.07 -549.778882 2 1 iter: 8 04:38:16 -5.78 -3.98 -549.779730 2 1 iter: 9 04:39:16 -5.92 -4.26 -549.781522 2 1 iter: 10 04:40:16 -6.38 -3.90 -549.779856 2 1 iter: 11 04:41:17 -6.60 -4.09 -549.778613 2 1 iter: 12 04:42:17 -6.36 -4.08 -549.780359 2 1 iter: 13 04:43:17 -6.64 -4.42 -549.780548 2 1 iter: 14 04:44:17 -6.95 -4.29 -549.779921 2 1 iter: 15 04:45:17 -7.36 -4.77 -549.779959 2 1 iter: 16 04:46:17 -7.52 -4.77 -549.779826 2 1 Converged after 16 iterations. Dipole moment: (-83.353982, -43.734339, -0.698363) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.664159 Potential: -609.276121 External: +0.000000 XC: -409.458992 Entropy (-ST): -1.748295 Local: +26.165276 -------------------------- Free energy: -550.653974 Extrapolated: -549.779826 Dipole-layer corrected work functions: 5.685322, 7.804095 eV Fermi level: -6.74471 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.90479 0.55476 0 341 -6.83437 0.47350 0 342 -6.72155 0.29491 0 343 -6.69763 0.25629 1 340 -6.82676 0.46289 1 341 -6.75959 0.35808 1 342 -6.74653 0.33638 1 343 -6.71267 0.28038 No gap Forces in eV/Ang: 0 O 0.00049 0.01216 -0.31955 1 O -0.00619 -0.01422 0.52698 2 O -0.45072 0.00011 -0.64708 3 O 0.45019 -0.00004 -0.64809 4 O -0.03473 -0.03295 -0.01814 5 O -0.01860 0.03851 0.51113 6 O -0.03441 -0.00107 -0.07363 7 O 0.04238 -0.00216 -0.05510 8 O 0.00002 0.00972 0.00124 9 O -0.01669 0.00178 0.02151 10 O -0.03185 0.01736 0.03646 11 O -0.00624 -0.02024 -0.05835 12 O -0.03708 0.02087 0.00642 13 O -0.00850 0.00167 -0.00660 14 O -0.00043 -0.00826 -0.31868 15 O -0.00485 0.01495 0.52222 16 O -0.45309 -0.00015 -0.66092 17 O 0.45231 -0.00015 -0.66179 18 O -0.00729 0.03086 0.00267 19 O -0.00561 -0.02496 0.51969 20 O 0.00666 -0.04930 -0.08701 21 O -0.00247 -0.05541 -0.07512 22 O -0.00036 -0.03627 -0.07891 23 O 0.02669 -0.08969 0.02397 24 O 0.01657 -0.04031 0.01334 25 O -0.02705 -0.06729 0.01139 26 O -0.00983 -0.02142 0.00028 27 O -0.03525 0.01744 0.02887 28 O 0.06757 0.02297 0.04302 29 O 0.00267 -0.00012 -0.33258 30 O -0.00129 -0.00183 0.47328 31 O -0.45322 0.00009 -0.66073 32 O 0.45207 0.00023 -0.66193 33 O 0.02805 -0.04877 0.05390 34 O -0.00293 0.00234 0.54300 35 O 0.01011 0.05250 -0.09586 36 O -0.00386 0.05931 -0.07985 37 O 0.02835 -0.00735 0.00078 38 O -0.01632 0.04602 -0.07523 39 O 0.07206 0.01723 0.01469 40 O -0.03338 0.03206 0.00135 41 O -0.04106 0.00619 -0.07753 42 O 0.06456 0.00233 -0.00229 43 O 0.00425 0.02547 0.01889 44 O -0.00071 -0.01102 1.41423 45 O -0.00164 0.00980 1.41336 46 O -0.00051 0.00019 1.48878 47 Ru -0.00079 -0.00665 1.62921 48 Ru 0.00476 0.00167 -2.38707 49 Ru 0.02161 -0.04225 0.41776 50 Ru 0.00330 -0.00261 -0.22320 51 Ru 0.01720 -0.01949 -0.00837 52 Ru -0.00262 0.00982 -0.01597 53 Ti 0.03207 0.01445 -0.00352 54 Ru 0.00369 0.00588 -0.00316 55 Ru -0.00075 0.00683 1.62947 56 Ru 0.00375 -0.06883 -2.42827 57 Ru 0.01449 0.03282 0.40160 58 Ru -0.00408 -0.00253 -0.27585 59 Ru -0.01642 -0.03735 -0.01255 60 Ru -0.01082 -0.04341 -0.00096 61 Ru -0.02014 0.06463 -0.00591 62 Ru 0.00024 0.00006 1.65246 63 Ru 0.00348 0.06774 -2.42829 64 Ru -0.00059 0.01648 -0.11567 65 Ru -0.00476 0.00003 -0.27368 66 Ru 0.01449 0.00356 -0.00063 67 Ru 0.00802 0.06003 0.00464 68 Ru 0.01065 0.00707 -0.02138 69 O 0.02241 -0.03239 -0.00215 70 O -0.00820 -0.02588 0.00507 71 O -0.01713 0.02720 -0.00469 72 O 0.00792 0.04688 0.00208 73 Ti -0.03358 0.01821 -0.03049 74 Ti 0.01009 -0.03743 -0.00609 75 O -0.11697 -0.03009 0.05186 76 H -0.09610 0.00337 0.00141 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.207909 0.011037 20.170227 ( 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 0.041573 -0.020970 23.423198 ( 0.0000, 0.0000, 0.0000) 9 O 3.204406 -0.032339 22.560623 ( 0.0000, 0.0000, 0.0000) 10 O 1.232342 1.552429 21.435444 ( 0.0000, 0.0000, 0.0000) 11 O 5.179545 1.554579 21.463070 ( 0.0000, 0.0000, 0.0000) 12 O 0.032233 0.027914 25.858369 ( 0.0000, 0.0000, 0.0000) 13 O 4.499494 1.544414 24.735377 ( 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 3.207171 3.099307 20.168898 ( 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 0.044083 3.114009 23.429724 ( 0.0000, 0.0000, 0.0000) 23 O 3.196917 3.141531 22.562523 ( 0.0000, 0.0000, 0.0000) 24 O 1.251426 4.675740 21.419533 ( 0.0000, 0.0000, 0.0000) 25 O 5.166067 4.677252 21.435484 ( 0.0000, 0.0000, 0.0000) 26 O 0.034978 3.062924 25.851312 ( 0.0000, 0.0000, 0.0000) 27 O 4.538153 4.662353 24.772923 ( 0.0000, 0.0000, 0.0000) 28 O 1.953047 4.690123 24.840986 ( 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 3.202230 6.218629 20.125617 ( 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 0.042390 6.205695 23.417892 ( 0.0000, 0.0000, 0.0000) 38 O 3.208156 6.214439 22.747614 ( 0.0000, 0.0000, 0.0000) 39 O 1.247790 7.759311 21.420010 ( 0.0000, 0.0000, 0.0000) 40 O 5.167696 7.753992 21.434273 ( 0.0000, 0.0000, 0.0000) 41 O 0.010738 6.216379 26.009603 ( 0.0000, 0.0000, 0.0000) 42 O 4.540784 7.748736 24.764332 ( 0.0000, 0.0000, 0.0000) 43 O 1.951779 7.722490 24.840694 ( 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 0.009822 -0.013582 21.445025 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205625 1.555895 21.451661 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.232795 -0.009742 25.153623 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029393 1.541151 24.784408 ( 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 0.012027 3.121673 21.447192 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207643 4.730027 21.474910 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.052561 4.623490 24.734889 ( 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 0.012095 6.215878 21.446773 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208131 7.706758 21.472945 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.055076 7.787356 24.732520 ( 0.0000, 0.0000, 0.0000) 69 O 3.523113 6.217278 26.887566 ( 0.0000, 0.0000, 0.0000) 70 O 3.248326 3.091289 26.798426 ( 0.0000, 0.0000, 0.0000) 71 O 3.258738 -0.023779 26.795426 ( 0.0000, 0.0000, 0.0000) 72 O 1.961361 1.537362 24.746776 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.296050 6.205129 25.249535 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.226292 3.089340 25.156066 ( 0.0000, 0.0000, 0.0000) 75 O 0.074528 6.243696 27.435509 ( 0.0000, 0.0000, 0.0000) 76 H -0.891601 6.243324 27.663280 ( 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 04:48:28 -2.57 +inf -549.871052 3 1 iter: 2 04:49:29 -2.65 -2.74 -554.654141 3 1 iter: 3 04:50:29 -2.90 -1.75 -549.827342 3 1 iter: 4 04:51:29 -3.51 -2.74 -549.787204 3 1 iter: 5 04:52:29 -4.27 -3.29 -549.782467 3 1 iter: 6 04:53:29 -4.52 -3.31 -549.784968 2 1 iter: 7 04:54:29 -4.86 -3.57 -549.782455 3 1 iter: 8 04:55:29 -4.96 -3.52 -549.785325 2 1 iter: 9 04:56:29 -5.14 -3.68 -549.787276 3 1 iter: 10 04:57:29 -5.21 -3.51 -549.790338 3 1 iter: 11 04:58:28 -5.35 -3.53 -549.780683 3 1 iter: 12 04:59:28 -5.41 -3.37 -549.785816 2 1 iter: 13 05:00:28 -5.75 -3.96 -549.786630 2 1 iter: 14 05:01:28 -6.19 -3.80 -549.784934 2 1 iter: 15 05:02:28 -6.41 -4.20 -549.784580 2 1 iter: 16 05:03:28 -6.67 -4.25 -549.785065 2 1 iter: 17 05:04:28 -6.46 -4.20 -549.783825 2 1 iter: 18 05:05:27 -6.86 -4.41 -549.784039 2 1 iter: 19 05:06:29 -6.95 -4.49 -549.784800 2 1 iter: 20 05:07:33 -6.90 -4.28 -549.783930 2 1 iter: 21 05:08:33 -7.15 -4.56 -549.783827 2 1 iter: 22 05:09:33 -7.51 -4.50 -549.784391 2 1 Converged after 22 iterations. Dipole moment: (-83.068808, -43.409850, -0.702125) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.685062 Potential: -609.303275 External: +0.000000 XC: -409.450253 Entropy (-ST): -1.752189 Local: +26.160171 -------------------------- Free energy: -550.660485 Extrapolated: -549.784391 Dipole-layer corrected work functions: 5.685621, 7.815809 eV Fermi level: -6.75071 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.91134 0.55526 0 341 -6.83968 0.47255 0 342 -6.72705 0.29407 0 343 -6.70542 0.25911 1 340 -6.83389 0.46448 1 341 -6.76547 0.35788 1 342 -6.75225 0.33590 1 343 -6.71961 0.28190 No gap Forces in eV/Ang: 0 O 0.00049 0.01074 -0.32057 1 O -0.00489 -0.01358 0.52266 2 O -0.45038 0.00005 -0.64781 3 O 0.44973 -0.00001 -0.64862 4 O -0.01710 -0.01357 -0.00090 5 O -0.01402 0.03286 0.50318 6 O -0.03486 0.00023 -0.07163 7 O 0.04210 -0.00011 -0.05411 8 O 0.02290 0.04419 0.02069 9 O -0.01754 0.03983 0.02288 10 O -0.03951 0.00224 0.01088 11 O 0.10422 0.00173 -0.00588 12 O -0.02656 -0.02087 0.00040 13 O -0.00845 0.00839 0.00201 14 O -0.00012 -0.00887 -0.31919 15 O -0.00542 0.01363 0.52101 16 O -0.45311 0.00001 -0.66115 17 O 0.45233 -0.00021 -0.66199 18 O -0.01412 0.01250 0.01846 19 O -0.00758 -0.02881 0.51670 20 O 0.00616 -0.04601 -0.09024 21 O -0.00144 -0.05057 -0.07880 22 O -0.01195 0.00818 -0.05830 23 O 0.03410 -0.06369 0.01046 24 O -0.02003 -0.01289 0.00016 25 O 0.00173 -0.03845 0.01556 26 O -0.03528 0.00657 0.01838 27 O 0.01944 -0.01402 0.01233 28 O 0.01951 0.03535 0.04917 29 O 0.00200 -0.00136 -0.33290 30 O -0.00143 0.00065 0.47726 31 O -0.45293 -0.00011 -0.66097 32 O 0.45218 0.00021 -0.66202 33 O 0.02243 -0.00974 -0.01181 34 O 0.00586 -0.00389 0.54986 35 O 0.00684 0.04822 -0.09092 36 O -0.00145 0.05289 -0.07879 37 O 0.01186 -0.01039 -0.00095 38 O -0.02123 0.03006 -0.06032 39 O 0.03279 -0.01155 0.00202 40 O -0.01658 0.05728 0.01564 41 O -0.04096 -0.01407 0.06782 42 O -0.00570 0.00292 -0.01247 43 O 0.04157 0.02017 -0.00155 44 O -0.00086 -0.01181 1.41301 45 O -0.00167 0.01155 1.41343 46 O -0.00039 0.00013 1.48649 47 Ru -0.00063 -0.00658 1.62813 48 Ru 0.00467 0.00024 -2.38893 49 Ru 0.01656 -0.04472 0.40165 50 Ru 0.00358 0.00167 -0.23032 51 Ru 0.00138 -0.00094 0.01053 52 Ru 0.00826 -0.02472 0.01047 53 Ti 0.02607 0.03993 -0.00420 54 Ru 0.01674 0.00482 -0.00432 55 Ru -0.00067 0.00670 1.62797 56 Ru 0.00380 -0.06787 -2.42931 57 Ru 0.01798 0.04432 0.39850 58 Ru -0.00498 -0.00116 -0.27309 59 Ru -0.01942 -0.01928 -0.00968 60 Ru 0.00486 -0.03894 -0.03490 61 Ru 0.01562 0.01748 -0.04024 62 Ru 0.00018 0.00018 1.65075 63 Ru 0.00294 0.06740 -2.42826 64 Ru -0.00016 -0.00105 -0.06592 65 Ru -0.00552 -0.00066 -0.27790 66 Ru -0.00837 -0.01582 0.00063 67 Ru -0.00957 0.00093 -0.01106 68 Ru -0.01707 0.03946 -0.04249 69 O 0.03585 -0.02586 0.01118 70 O -0.00543 -0.01351 -0.00111 71 O -0.01070 0.03908 -0.00470 72 O 0.02036 0.01722 0.00627 73 Ti -0.03291 -0.01881 -0.01268 74 Ti 0.00909 -0.02483 -0.00318 75 O -0.10782 -0.04333 0.00131 76 H -0.09406 -0.00990 -0.03645 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.206881 0.012144 20.170126 ( 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 0.040489 -0.023333 23.422184 ( 0.0000, 0.0000, 0.0000) 9 O 3.204687 -0.032301 22.559246 ( 0.0000, 0.0000, 0.0000) 10 O 1.231042 1.554254 21.436894 ( 0.0000, 0.0000, 0.0000) 11 O 5.176730 1.554643 21.461720 ( 0.0000, 0.0000, 0.0000) 12 O 0.031451 0.029783 25.861698 ( 0.0000, 0.0000, 0.0000) 13 O 4.499141 1.542901 24.732359 ( 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 3.207742 3.104319 20.169339 ( 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 0.044329 3.110529 23.428781 ( 0.0000, 0.0000, 0.0000) 23 O 3.194894 3.143275 22.562411 ( 0.0000, 0.0000, 0.0000) 24 O 1.252061 4.675890 21.421463 ( 0.0000, 0.0000, 0.0000) 25 O 5.166137 4.678716 21.436707 ( 0.0000, 0.0000, 0.0000) 26 O 0.036574 3.060032 25.848982 ( 0.0000, 0.0000, 0.0000) 27 O 4.536772 4.662466 24.773918 ( 0.0000, 0.0000, 0.0000) 28 O 1.955040 4.688057 24.846464 ( 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 3.201784 6.218435 20.127519 ( 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 0.046122 6.204383 23.419690 ( 0.0000, 0.0000, 0.0000) 38 O 3.209193 6.218071 22.755519 ( 0.0000, 0.0000, 0.0000) 39 O 1.250027 7.760808 21.420781 ( 0.0000, 0.0000, 0.0000) 40 O 5.168117 7.752704 21.433104 ( 0.0000, 0.0000, 0.0000) 41 O 0.014451 6.216186 26.005820 ( 0.0000, 0.0000, 0.0000) 42 O 4.545202 7.747386 24.763329 ( 0.0000, 0.0000, 0.0000) 43 O 1.952899 7.723438 24.846440 ( 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 0.009495 -0.013876 21.444182 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203891 1.558723 21.450365 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.234113 -0.011573 25.153427 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028581 1.538721 24.784281 ( 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 0.011084 3.121549 21.447377 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207753 4.735249 21.479404 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.051644 4.622519 24.735025 ( 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 0.014023 6.216804 21.446702 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.209743 7.707659 21.474706 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.056937 7.786254 24.733039 ( 0.0000, 0.0000, 0.0000) 69 O 3.541832 6.220687 26.886764 ( 0.0000, 0.0000, 0.0000) 70 O 3.246914 3.089732 26.799595 ( 0.0000, 0.0000, 0.0000) 71 O 3.259099 -0.026634 26.794955 ( 0.0000, 0.0000, 0.0000) 72 O 1.961010 1.535805 24.746241 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.297190 6.205189 25.249952 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.223724 3.087205 25.156975 ( 0.0000, 0.0000, 0.0000) 75 O 0.045656 6.244201 27.435096 ( 0.0000, 0.0000, 0.0000) 76 H -0.925912 6.241741 27.642780 ( 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 05:11:44 -2.39 +inf -549.857610 3 1 iter: 2 05:12:44 -2.71 -2.81 -553.291393 3 1 iter: 3 05:13:44 -2.98 -1.81 -549.832176 3 1 iter: 4 05:14:44 -3.57 -2.79 -549.792719 3 1 iter: 5 05:15:45 -4.17 -3.23 -549.786682 3 1 iter: 6 05:16:45 -4.35 -3.11 -549.787822 2 1 iter: 7 05:17:45 -4.61 -3.48 -549.785955 3 1 iter: 8 05:18:45 -4.65 -3.43 -549.788229 2 1 iter: 9 05:19:45 -4.68 -3.71 -549.796878 3 1 iter: 10 05:20:45 -4.93 -3.28 -549.797436 3 1 iter: 11 05:21:45 -5.15 -3.38 -549.783853 3 1 iter: 12 05:22:46 -5.11 -3.23 -549.790966 3 1 iter: 13 05:23:46 -5.45 -3.82 -549.793117 2 1 iter: 14 05:24:46 -5.79 -3.55 -549.790108 2 1 iter: 15 05:25:46 -5.98 -3.99 -549.789015 2 1 iter: 16 05:26:46 -6.08 -4.24 -549.789446 2 1 iter: 17 05:27:46 -6.12 -4.16 -549.788030 2 1 iter: 18 05:28:46 -6.57 -4.38 -549.788406 2 1 iter: 19 05:29:46 -6.67 -4.58 -549.788861 2 1 iter: 20 05:30:47 -6.79 -4.30 -549.787981 2 1 iter: 21 05:31:47 -7.19 -4.36 -549.787938 2 1 iter: 22 05:32:47 -7.16 -4.35 -549.789090 2 1 iter: 23 05:33:47 -7.33 -4.42 -549.788447 2 1 iter: 24 05:34:47 -7.52 -4.94 -549.788419 2 1 Converged after 24 iterations. Dipole moment: (-82.340068, -43.069881, -0.709891) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.234934 Potential: -608.936414 External: +0.000000 XC: -409.367468 Entropy (-ST): -1.749891 Local: +26.155475 -------------------------- Free energy: -550.663364 Extrapolated: -549.788419 Dipole-layer corrected work functions: 5.685909, 7.839658 eV Fermi level: -6.76278 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.92419 0.55598 0 341 -6.85170 0.47248 0 342 -6.73965 0.29496 0 343 -6.71650 0.25754 1 340 -6.84608 0.46465 1 341 -6.77787 0.35842 1 342 -6.76419 0.33568 1 343 -6.73108 0.28094 No gap Forces in eV/Ang: 0 O 0.00062 0.01048 -0.32113 1 O -0.00434 -0.01330 0.52368 2 O -0.45091 0.00006 -0.64779 3 O 0.45017 0.00005 -0.64855 4 O -0.01121 -0.00856 0.00324 5 O -0.01301 0.03379 0.50148 6 O -0.03752 0.00251 -0.06912 7 O 0.04459 0.00296 -0.05072 8 O 0.03704 0.06498 0.03616 9 O -0.01907 0.05816 0.03178 10 O -0.03691 -0.00214 -0.01042 11 O 0.13738 0.00666 -0.00301 12 O -0.02355 -0.05011 -0.01540 13 O -0.00794 0.01234 0.00807 14 O 0.00021 -0.00796 -0.31943 15 O -0.00617 0.01198 0.52337 16 O -0.45377 0.00018 -0.66127 17 O 0.45294 -0.00020 -0.66210 18 O -0.01679 -0.00728 0.02415 19 O -0.01004 -0.02531 0.51680 20 O 0.00779 -0.04411 -0.09379 21 O -0.00318 -0.04864 -0.08214 22 O -0.01995 0.02765 -0.04417 23 O 0.04482 -0.05854 0.00784 24 O -0.04172 -0.00559 -0.00380 25 O 0.01885 -0.04425 0.01801 26 O -0.05531 0.02781 0.03171 27 O 0.05038 -0.03148 -0.00076 28 O -0.00289 0.04560 0.03417 29 O 0.00154 -0.00135 -0.33338 30 O -0.00105 0.00148 0.48250 31 O -0.45345 -0.00032 -0.66123 32 O 0.45290 0.00015 -0.66220 33 O 0.02418 0.00718 -0.04247 34 O 0.01258 -0.00285 0.55238 35 O 0.00590 0.04868 -0.08800 36 O -0.00138 0.05245 -0.07795 37 O -0.00147 -0.01758 -0.01298 38 O -0.03720 0.02093 -0.05197 39 O 0.00736 -0.02860 -0.00689 40 O -0.00893 0.07247 0.02270 41 O -0.05788 -0.02613 0.18392 42 O -0.03798 0.00085 -0.01938 43 O 0.06002 0.01572 -0.01707 44 O -0.00095 -0.01295 1.41156 45 O -0.00178 0.01240 1.41236 46 O -0.00041 -0.00020 1.48588 47 Ru -0.00060 -0.00641 1.62866 48 Ru 0.00487 0.00001 -2.39047 49 Ru 0.01409 -0.04665 0.40109 50 Ru 0.00451 0.00290 -0.23384 51 Ru 0.00001 0.01112 0.01883 52 Ru 0.01705 -0.04369 0.02128 53 Ti 0.02179 0.05748 -0.00574 54 Ru 0.02381 0.00489 -0.00564 55 Ru -0.00070 0.00663 1.62819 56 Ru 0.00399 -0.06964 -2.43117 57 Ru 0.02131 0.05770 0.40355 58 Ru -0.00486 -0.00432 -0.27231 59 Ru -0.01814 -0.01238 -0.00850 60 Ru 0.01098 -0.06806 -0.05028 61 Ru 0.03126 -0.00222 -0.05550 62 Ru 0.00026 0.00028 1.65127 63 Ru 0.00259 0.06928 -2.42992 64 Ru -0.00269 -0.00715 -0.05462 65 Ru -0.00535 0.00042 -0.28123 66 Ru -0.01748 -0.02778 0.00079 67 Ru -0.02169 -0.00717 -0.02190 68 Ru -0.02490 0.06122 -0.04668 69 O -0.03870 -0.01608 -0.03674 70 O -0.00121 -0.01184 -0.00605 71 O -0.00638 0.04611 0.00053 72 O 0.02735 0.00554 0.01405 73 Ti -0.03135 -0.03577 0.00372 74 Ti 0.01449 -0.02074 0.00253 75 O -0.06875 -0.01609 -0.05478 76 H -0.11497 0.00028 -0.05960 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O O Ti ORu OOTi O O O Ru O Ti OOu O O Ru O O ORu O Ru O ORu ORu O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.205619 0.012562 20.169906 ( 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 0.040291 -0.023989 23.421953 ( 0.0000, 0.0000, 0.0000) 9 O 3.204573 -0.031384 22.558894 ( 0.0000, 0.0000, 0.0000) 10 O 1.229234 1.555704 21.437934 ( 0.0000, 0.0000, 0.0000) 11 O 5.176494 1.554591 21.460038 ( 0.0000, 0.0000, 0.0000) 12 O 0.030308 0.030458 25.864132 ( 0.0000, 0.0000, 0.0000) 13 O 4.498755 1.542034 24.729962 ( 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 3.207860 3.108308 20.170048 ( 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 0.044142 3.107961 23.426836 ( 0.0000, 0.0000, 0.0000) 23 O 3.194208 3.142989 22.562710 ( 0.0000, 0.0000, 0.0000) 24 O 1.252005 4.675369 21.423092 ( 0.0000, 0.0000, 0.0000) 25 O 5.166378 4.678490 21.438016 ( 0.0000, 0.0000, 0.0000) 26 O 0.036911 3.058106 25.847574 ( 0.0000, 0.0000, 0.0000) 27 O 4.536316 4.662186 24.774828 ( 0.0000, 0.0000, 0.0000) 28 O 1.956988 4.687385 24.851533 ( 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 3.202074 6.218004 20.128638 ( 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 0.049177 6.203030 23.420833 ( 0.0000, 0.0000, 0.0000) 38 O 3.209286 6.221387 22.759999 ( 0.0000, 0.0000, 0.0000) 39 O 1.252265 7.761623 21.421306 ( 0.0000, 0.0000, 0.0000) 40 O 5.168147 7.753025 21.432384 ( 0.0000, 0.0000, 0.0000) 41 O 0.015878 6.215671 26.005315 ( 0.0000, 0.0000, 0.0000) 42 O 4.548529 7.746517 24.762280 ( 0.0000, 0.0000, 0.0000) 43 O 1.954735 7.724609 24.850779 ( 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 0.009381 -0.014315 21.443676 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202773 1.560224 21.449571 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.235712 -0.011887 25.153212 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028476 1.537280 24.784124 ( 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 0.010047 3.121097 21.447204 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207998 4.737632 21.481914 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.051348 4.622178 24.734393 ( 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 0.015338 6.217137 21.446712 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210738 7.708807 21.475623 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.058034 7.786357 24.732692 ( 0.0000, 0.0000, 0.0000) 69 O 3.555207 6.222772 26.884988 ( 0.0000, 0.0000, 0.0000) 70 O 3.245755 3.088102 26.800493 ( 0.0000, 0.0000, 0.0000) 71 O 3.259112 -0.028145 26.794641 ( 0.0000, 0.0000, 0.0000) 72 O 1.961233 1.535063 24.745999 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.297401 6.204903 25.250376 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.221985 3.085012 25.157814 ( 0.0000, 0.0000, 0.0000) 75 O 0.021333 6.244273 27.434859 ( 0.0000, 0.0000, 0.0000) 76 H -0.954428 6.240627 27.625973 ( 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 05:36:58 -2.59 +inf -550.202402 4 1 iter: 2 05:37:58 -1.99 -2.34 -581.525933 35 1 iter: 3 05:38:58 -2.26 -1.44 -550.221861 35 1 iter: 4 05:39:58 -2.76 -2.26 -549.807870 3 1 iter: 5 05:40:58 -3.56 -2.85 -549.794292 3 1 iter: 6 05:41:58 -3.81 -2.92 -549.790939 2 1 iter: 7 05:42:58 -4.31 -3.39 -549.789781 3 1 iter: 8 05:43:58 -4.46 -3.40 -549.791648 3 1 iter: 9 05:44:58 -4.61 -3.72 -549.795684 2 1 iter: 10 05:45:58 -4.90 -3.59 -549.796230 2 1 iter: 11 05:46:59 -5.12 -3.55 -549.790302 2 1 iter: 12 05:47:59 -5.09 -3.11 -549.792879 2 1 iter: 13 05:48:59 -5.50 -3.99 -549.794563 2 1 iter: 14 05:49:59 -5.93 -3.83 -549.792469 2 1 iter: 15 05:50:59 -6.26 -4.08 -549.792312 2 1 iter: 16 05:52:00 -6.30 -4.32 -549.792425 2 1 iter: 17 05:53:00 -6.16 -4.29 -549.791243 2 1 iter: 18 05:54:00 -6.68 -4.22 -549.792067 2 1 iter: 19 05:55:00 -6.59 -4.54 -549.792640 2 1 iter: 20 05:56:01 -6.65 -4.36 -549.791605 2 1 iter: 21 05:57:01 -7.04 -4.57 -549.791566 2 1 iter: 22 05:58:02 -7.24 -4.42 -549.791931 2 1 iter: 23 05:59:02 -7.41 -4.84 -549.791812 2 1 Converged after 23 iterations. Dipole moment: (-81.355895, -42.999271, -0.716062) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.010733 Potential: -608.747944 External: +0.000000 XC: -409.332067 Entropy (-ST): -1.749139 Local: +26.152037 -------------------------- Free energy: -550.666381 Extrapolated: -549.791812 Dipole-layer corrected work functions: 5.685823, 7.858294 eV Fermi level: -6.77206 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.93387 0.55635 0 341 -6.86114 0.47270 0 342 -6.74921 0.29542 0 343 -6.72557 0.25722 1 340 -6.85480 0.46387 1 341 -6.78731 0.35870 1 342 -6.77360 0.33590 1 343 -6.74031 0.28086 No gap Forces in eV/Ang: 0 O 0.00064 0.01014 -0.32057 1 O -0.00363 -0.01332 0.52349 2 O -0.45074 0.00002 -0.64793 3 O 0.45000 0.00004 -0.64863 4 O -0.00078 -0.00216 0.00591 5 O -0.01163 0.03266 0.49850 6 O -0.03944 0.00422 -0.06565 7 O 0.04614 0.00557 -0.04761 8 O 0.04504 0.07191 0.03527 9 O -0.01939 0.06498 0.03450 10 O -0.00980 -0.01497 -0.02940 11 O 0.12718 0.00231 0.00058 12 O -0.01522 -0.06128 -0.03609 13 O -0.00009 0.02130 0.02108 14 O 0.00042 -0.00785 -0.31875 15 O -0.00639 0.01098 0.52491 16 O -0.45375 0.00051 -0.66143 17 O 0.45289 0.00002 -0.66223 18 O -0.01852 -0.04279 0.02282 19 O -0.01211 -0.02281 0.51346 20 O 0.00909 -0.04312 -0.09635 21 O -0.00436 -0.04709 -0.08449 22 O -0.01533 0.04359 -0.00850 23 O 0.05085 -0.04194 0.00363 24 O -0.04742 0.00192 -0.01267 25 O 0.02205 -0.02995 0.01283 26 O -0.06220 0.04937 0.03303 27 O 0.07021 -0.04336 -0.01590 28 O -0.03778 0.04801 -0.00498 29 O 0.00110 -0.00116 -0.33342 30 O -0.00119 0.00215 0.48491 31 O -0.45332 -0.00064 -0.66147 32 O 0.45291 -0.00007 -0.66237 33 O 0.02283 0.02163 -0.05459 34 O 0.01605 -0.00282 0.55627 35 O 0.00517 0.04896 -0.08586 36 O -0.00122 0.05128 -0.07735 37 O -0.01776 -0.01053 -0.03136 38 O -0.02752 -0.00457 -0.09364 39 O -0.02255 -0.04375 -0.01202 40 O -0.00466 0.06065 0.03115 41 O -0.03342 -0.02491 0.19987 42 O -0.06359 0.00382 -0.02222 43 O 0.04156 0.00959 -0.04920 44 O -0.00100 -0.01403 1.41205 45 O -0.00179 0.01320 1.41306 46 O -0.00039 -0.00041 1.48682 47 Ru -0.00057 -0.00686 1.62866 48 Ru 0.00475 -0.00045 -2.38970 49 Ru 0.01162 -0.04974 0.39929 50 Ru 0.00555 0.00325 -0.23470 51 Ru 0.00595 0.01929 0.02249 52 Ru 0.02139 -0.04836 0.02672 53 Ti 0.01904 0.05627 -0.00642 54 Ru 0.01964 -0.00066 0.00034 55 Ru -0.00071 0.00696 1.62783 56 Ru 0.00409 -0.07002 -2.43097 57 Ru 0.02244 0.06983 0.40851 58 Ru -0.00469 -0.00465 -0.27035 59 Ru -0.00857 0.00006 -0.00825 60 Ru 0.00909 -0.06751 -0.04223 61 Ru 0.03743 -0.02059 -0.04429 62 Ru 0.00027 0.00050 1.65140 63 Ru 0.00237 0.07003 -2.43014 64 Ru -0.00267 -0.01130 -0.04364 65 Ru -0.00526 0.00041 -0.28161 66 Ru -0.02338 -0.02691 0.00363 67 Ru -0.02530 -0.02275 -0.02219 68 Ru -0.00944 0.05390 -0.01943 69 O -0.00220 -0.00638 0.00816 70 O 0.00558 -0.00769 -0.00455 71 O 0.00041 0.05213 0.00594 72 O 0.02177 -0.00502 0.01888 73 Ti -0.02742 -0.03924 -0.02463 74 Ti 0.02570 -0.00328 0.00557 75 O -0.03566 -0.02418 -0.07599 76 H -0.11750 -0.00429 -0.06484 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O Ti O ORu OOTi O O O Ru O OTi OOu O O Ru O O ORu O Ru O ORu ORu O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204660 0.013059 20.170272 ( 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 0.040691 -0.023702 23.422419 ( 0.0000, 0.0000, 0.0000) 9 O 3.203776 -0.029646 22.558806 ( 0.0000, 0.0000, 0.0000) 10 O 1.227574 1.557581 21.438773 ( 0.0000, 0.0000, 0.0000) 11 O 5.178347 1.555252 21.459681 ( 0.0000, 0.0000, 0.0000) 12 O 0.028605 0.029508 25.865722 ( 0.0000, 0.0000, 0.0000) 13 O 4.498174 1.540965 24.728609 ( 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 3.207944 3.111994 20.171443 ( 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 0.044050 3.105841 23.424736 ( 0.0000, 0.0000, 0.0000) 23 O 3.194373 3.143188 22.562310 ( 0.0000, 0.0000, 0.0000) 24 O 1.251388 4.676033 21.424127 ( 0.0000, 0.0000, 0.0000) 25 O 5.166433 4.678484 21.439357 ( 0.0000, 0.0000, 0.0000) 26 O 0.036036 3.056522 25.846930 ( 0.0000, 0.0000, 0.0000) 27 O 4.536896 4.660896 24.775786 ( 0.0000, 0.0000, 0.0000) 28 O 1.958661 4.686669 24.856154 ( 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 3.202667 6.218381 20.128718 ( 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 0.051495 6.201285 23.421179 ( 0.0000, 0.0000, 0.0000) 38 O 3.208265 6.224847 22.766158 ( 0.0000, 0.0000, 0.0000) 39 O 1.254016 7.762103 21.421916 ( 0.0000, 0.0000, 0.0000) 40 O 5.167692 7.754803 21.433062 ( 0.0000, 0.0000, 0.0000) 41 O 0.018661 6.214342 26.006354 ( 0.0000, 0.0000, 0.0000) 42 O 4.550964 7.744461 24.760511 ( 0.0000, 0.0000, 0.0000) 43 O 1.956934 7.725389 24.854063 ( 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 0.009644 -0.014132 21.443951 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202456 1.561632 21.449108 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.237301 -0.012314 25.152870 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028329 1.535559 24.784337 ( 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 0.009255 3.121531 21.447062 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208057 4.741061 21.484320 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.051479 4.621255 24.733381 ( 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 0.015827 6.217843 21.446538 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211061 7.708925 21.477460 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.058828 7.786074 24.731851 ( 0.0000, 0.0000, 0.0000) 69 O 3.573217 6.225800 26.883877 ( 0.0000, 0.0000, 0.0000) 70 O 3.244508 3.086898 26.800990 ( 0.0000, 0.0000, 0.0000) 71 O 3.259621 -0.028220 26.794346 ( 0.0000, 0.0000, 0.0000) 72 O 1.961479 1.533855 24.746551 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.297423 6.203122 25.250865 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.220299 3.081949 25.158365 ( 0.0000, 0.0000, 0.0000) 75 O -0.007355 6.244734 27.434666 ( 0.0000, 0.0000, 0.0000) 76 H -0.988444 6.239051 27.604986 ( 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 06:01:13 -2.44 +inf -550.249105 4 1 iter: 2 06:02:14 -1.94 -2.33 -583.076544 36 1 iter: 3 06:03:14 -2.23 -1.43 -550.390192 33 1 iter: 4 06:04:14 -2.70 -2.20 -549.816228 3 1 iter: 5 06:05:15 -3.48 -2.80 -549.799647 3 1 iter: 6 06:06:15 -3.73 -2.90 -549.796319 3 1 iter: 7 06:07:15 -4.23 -3.39 -549.794538 3 1 iter: 8 06:08:16 -4.36 -3.36 -549.796075 3 1 iter: 9 06:09:16 -4.50 -3.67 -549.799284 2 1 iter: 10 06:10:16 -4.72 -3.63 -549.804989 2 1 iter: 11 06:11:16 -4.98 -3.31 -549.795854 2 1 iter: 12 06:12:17 -4.90 -3.00 -549.796223 2 1 iter: 13 06:13:17 -5.14 -4.02 -549.799874 2 1 iter: 14 06:14:17 -5.66 -3.67 -549.796681 2 1 iter: 15 06:15:17 -6.01 -4.01 -549.796690 2 1 iter: 16 06:16:17 -6.16 -4.26 -549.796779 2 1 iter: 17 06:17:17 -6.06 -4.24 -549.796099 2 1 iter: 18 06:18:18 -6.21 -4.49 -549.795814 2 1 iter: 19 06:19:18 -6.62 -4.33 -549.798235 2 1 iter: 20 06:20:18 -6.49 -3.95 -549.796112 2 1 iter: 21 06:21:18 -6.86 -4.66 -549.796207 2 1 iter: 22 06:22:19 -7.03 -4.51 -549.795939 2 1 iter: 23 06:23:19 -7.30 -4.57 -549.796377 2 1 iter: 24 06:24:19 -7.42 -5.02 -549.796223 2 1 Converged after 24 iterations. Dipole moment: (-79.940411, -43.136992, -0.723885) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.617475 Potential: -608.424302 External: +0.000000 XC: -409.267433 Entropy (-ST): -1.746350 Local: +26.151213 -------------------------- Free energy: -550.669398 Extrapolated: -549.796223 Dipole-layer corrected work functions: 5.685700, 7.881905 eV Fermi level: -6.78380 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.94592 0.55663 0 341 -6.87324 0.47320 0 342 -6.76169 0.29663 0 343 -6.73668 0.25622 1 340 -6.86554 0.46246 1 341 -6.79935 0.35919 1 342 -6.78565 0.33642 1 343 -6.75178 0.28041 No gap Forces in eV/Ang: 0 O 0.00059 0.01062 -0.32045 1 O -0.00311 -0.01259 0.52424 2 O -0.45062 0.00011 -0.64761 3 O 0.44996 0.00016 -0.64830 4 O 0.00713 0.00263 0.00306 5 O -0.01011 0.03269 0.49878 6 O -0.04195 0.00610 -0.06169 7 O 0.04824 0.00807 -0.04444 8 O 0.04850 0.06773 0.02472 9 O -0.01622 0.05221 0.03498 10 O 0.02849 -0.02233 -0.04705 11 O 0.08736 -0.00493 -0.00240 12 O -0.00428 -0.04806 -0.05117 13 O 0.01161 0.02391 0.02486 14 O 0.00060 -0.00777 -0.31862 15 O -0.00641 0.00915 0.52717 16 O -0.45370 0.00032 -0.66139 17 O 0.45277 -0.00024 -0.66220 18 O -0.01679 -0.07182 0.01021 19 O -0.01418 -0.01777 0.50816 20 O 0.01075 -0.04361 -0.09869 21 O -0.00579 -0.04690 -0.08618 22 O -0.00620 0.05020 0.02931 23 O 0.04943 -0.02372 0.00804 24 O -0.03910 0.00234 -0.01737 25 O 0.01797 -0.01400 0.00613 26 O -0.05691 0.05623 0.02264 27 O 0.06932 -0.04195 -0.03106 28 O -0.05423 0.04922 -0.03212 29 O 0.00079 -0.00032 -0.33376 30 O -0.00156 0.00210 0.48866 31 O -0.45322 -0.00051 -0.66154 32 O 0.45284 0.00009 -0.66240 33 O 0.02039 0.02401 -0.04250 34 O 0.01611 0.00076 0.55876 35 O 0.00566 0.05093 -0.08548 36 O -0.00193 0.05199 -0.07751 37 O -0.02468 0.00392 -0.03697 38 O 0.00079 -0.02519 -0.13818 39 O -0.04613 -0.04972 -0.01415 40 O -0.00207 0.03610 0.03458 41 O -0.03143 -0.01564 0.19298 42 O -0.07125 0.00782 -0.02085 43 O 0.01527 0.00219 -0.06614 44 O -0.00108 -0.01388 1.41176 45 O -0.00171 0.01274 1.41252 46 O -0.00038 -0.00092 1.48760 47 Ru -0.00058 -0.00627 1.62879 48 Ru 0.00453 -0.00035 -2.38939 49 Ru 0.00955 -0.05221 0.40181 50 Ru 0.00660 0.00198 -0.23589 51 Ru 0.01278 0.02134 0.01961 52 Ru 0.02418 -0.04638 0.02717 53 Ti 0.01528 0.04595 0.00057 54 Ru 0.01431 0.00458 0.01144 55 Ru -0.00074 0.00647 1.62762 56 Ru 0.00416 -0.07194 -2.43017 57 Ru 0.02269 0.08165 0.41635 58 Ru -0.00436 -0.00664 -0.27108 59 Ru 0.00724 0.00425 -0.00683 60 Ru 0.00464 -0.08281 -0.04124 61 Ru 0.03325 -0.02298 -0.01472 62 Ru 0.00031 0.00051 1.65168 63 Ru 0.00237 0.07201 -2.42978 64 Ru -0.00161 -0.01208 -0.04467 65 Ru -0.00511 0.00161 -0.28292 66 Ru -0.02828 -0.02226 0.00580 67 Ru -0.02532 -0.01221 -0.02737 68 Ru 0.00326 0.02507 0.02123 69 O -0.04928 -0.03071 0.00957 70 O 0.01052 -0.00585 0.00080 71 O 0.00432 0.05378 0.00694 72 O 0.00933 -0.01123 0.02207 73 Ti -0.00655 -0.02879 -0.02014 74 Ti 0.03407 0.01776 0.01128 75 O 0.00521 -0.02205 -0.09956 76 H -0.15140 0.00481 -0.05798 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O Ti O ORu OOTi O O O Ru O OTi OOu O ORu O O ORu O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202772 0.012607 20.169810 ( 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 0.042433 -0.021331 23.423314 ( 0.0000, 0.0000, 0.0000) 9 O 3.202336 -0.026131 22.560426 ( 0.0000, 0.0000, 0.0000) 10 O 1.225723 1.558810 21.439241 ( 0.0000, 0.0000, 0.0000) 11 O 5.182755 1.554841 21.457271 ( 0.0000, 0.0000, 0.0000) 12 O 0.026073 0.028354 25.866479 ( 0.0000, 0.0000, 0.0000) 13 O 4.497878 1.540832 24.727323 ( 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 3.207216 3.114324 20.172899 ( 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 0.043820 3.104020 23.421558 ( 0.0000, 0.0000, 0.0000) 23 O 3.196514 3.139352 22.563233 ( 0.0000, 0.0000, 0.0000) 24 O 1.249666 4.674978 21.425103 ( 0.0000, 0.0000, 0.0000) 25 O 5.166796 4.675880 21.441058 ( 0.0000, 0.0000, 0.0000) 26 O 0.033584 3.056413 25.846538 ( 0.0000, 0.0000, 0.0000) 27 O 4.538637 4.659417 24.776638 ( 0.0000, 0.0000, 0.0000) 28 O 1.960001 4.688344 24.861488 ( 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 3.204652 6.217720 20.129005 ( 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 0.053997 6.199663 23.420641 ( 0.0000, 0.0000, 0.0000) 38 O 3.207315 6.228603 22.764387 ( 0.0000, 0.0000, 0.0000) 39 O 1.256104 7.761406 21.422371 ( 0.0000, 0.0000, 0.0000) 40 O 5.167014 7.758036 21.434136 ( 0.0000, 0.0000, 0.0000) 41 O 0.017890 6.212928 26.011259 ( 0.0000, 0.0000, 0.0000) 42 O 4.552917 7.743417 24.758427 ( 0.0000, 0.0000, 0.0000) 43 O 1.959988 7.727222 24.856130 ( 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 0.010509 -0.014391 21.444331 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202508 1.561273 21.449001 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.240358 -0.010346 25.152572 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029132 1.535131 24.784597 ( 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 0.008176 3.120844 21.446199 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208201 4.739529 21.484896 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.052272 4.621357 24.731732 ( 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 0.015885 6.217636 21.446445 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211178 7.710581 21.477755 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.059754 7.787381 24.730844 ( 0.0000, 0.0000, 0.0000) 69 O 3.586368 6.226271 26.881947 ( 0.0000, 0.0000, 0.0000) 70 O 3.243447 3.084504 26.801740 ( 0.0000, 0.0000, 0.0000) 71 O 3.259424 -0.026557 26.794172 ( 0.0000, 0.0000, 0.0000) 72 O 1.962348 1.534117 24.747356 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.296610 6.201401 25.250377 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.219832 3.079345 25.159399 ( 0.0000, 0.0000, 0.0000) 75 O -0.036426 6.243187 27.434116 ( 0.0000, 0.0000, 0.0000) 76 H -1.023468 6.237948 27.585696 ( 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 06:26:30 -2.45 +inf -550.194119 4 1 iter: 2 06:27:30 -1.99 -2.35 -580.010148 36 1 iter: 3 06:28:31 -2.27 -1.45 -550.236963 32 1 iter: 4 06:29:31 -2.76 -2.26 -549.815734 3 1 iter: 5 06:30:31 -3.54 -2.85 -549.801748 3 1 iter: 6 06:31:32 -3.79 -2.96 -549.801888 2 1 iter: 7 06:32:32 -4.36 -3.46 -549.798929 3 1 iter: 8 06:33:33 -4.34 -3.32 -549.801017 3 1 iter: 9 06:34:33 -4.40 -3.61 -549.805574 2 1 iter: 10 06:35:33 -4.67 -3.49 -549.804180 2 1 iter: 11 06:36:34 -4.97 -3.63 -549.798066 2 1 iter: 12 06:37:34 -5.25 -3.54 -549.804384 2 1 iter: 13 06:38:34 -5.69 -3.61 -549.802992 2 1 iter: 14 06:39:34 -5.98 -3.87 -549.800827 2 1 iter: 15 06:40:34 -6.21 -4.07 -549.800788 2 1 iter: 16 06:41:34 -6.17 -4.24 -549.800994 2 1 iter: 17 06:42:34 -6.17 -4.31 -549.799761 2 1 iter: 18 06:43:35 -6.57 -4.07 -549.800977 2 1 iter: 19 06:44:35 -6.56 -4.32 -549.800923 2 1 iter: 20 06:45:35 -6.55 -4.40 -549.800201 2 1 iter: 21 06:46:35 -6.62 -4.40 -549.800142 2 1 iter: 22 06:47:35 -6.77 -4.27 -549.800801 2 1 iter: 23 06:48:35 -7.06 -4.85 -549.800511 2 1 iter: 24 09:12:07 -7.11 -4.70 -549.800807 2 1 iter: 25 09:13:07 -7.19 -4.91 -549.801130 2 1 iter: 26 09:14:07 -7.37 -4.68 -549.800804 2 1 iter: 27 09:30:57 -7.69 -4.95 -549.800755 2 1 Converged after 27 iterations. Dipole moment: (-78.171307, -43.764853, -0.729749) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.579505 Potential: -608.385272 External: +0.000000 XC: -409.277631 Entropy (-ST): -1.747435 Local: +26.156360 -------------------------- Free energy: -550.674473 Extrapolated: -549.800755 Dipole-layer corrected work functions: 5.685652, 7.899648 eV Fermi level: -6.79265 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.95451 0.55640 0 341 -6.88215 0.47328 0 342 -6.77079 0.29705 0 343 -6.74645 0.25768 1 340 -6.87293 0.46038 1 341 -6.80796 0.35881 1 342 -6.79507 0.33736 1 343 -6.76134 0.28157 No gap Forces in eV/Ang: 0 O 0.00038 0.01071 -0.32012 1 O -0.00215 -0.01205 0.52190 2 O -0.45039 0.00013 -0.64751 3 O 0.44995 0.00024 -0.64814 4 O 0.02127 0.01426 0.00291 5 O -0.00588 0.02814 0.49757 6 O -0.04379 0.00731 -0.05712 7 O 0.04889 0.00999 -0.04276 8 O 0.04500 0.04318 0.00459 9 O -0.00654 0.01594 0.02188 10 O 0.08702 -0.03615 -0.06473 11 O -0.00820 -0.01525 0.00509 12 O 0.01350 -0.02490 -0.06809 13 O 0.02848 0.03370 0.02812 14 O 0.00078 -0.00886 -0.31841 15 O -0.00574 0.00792 0.52770 16 O -0.45372 0.00034 -0.66121 17 O 0.45267 -0.00029 -0.66203 18 O -0.00892 -0.10109 -0.01106 19 O -0.01580 -0.01580 0.49676 20 O 0.01137 -0.04498 -0.10080 21 O -0.00593 -0.04580 -0.08722 22 O 0.01008 0.05882 0.08544 23 O 0.03704 0.02387 0.00891 24 O -0.00682 0.01185 -0.02651 25 O -0.00005 0.03167 -0.00933 26 O -0.03661 0.05760 0.00146 27 O 0.04065 -0.03109 -0.05196 28 O -0.05420 0.03294 -0.05061 29 O 0.00062 0.00034 -0.33477 30 O -0.00291 0.00242 0.48995 31 O -0.45318 -0.00055 -0.66149 32 O 0.45280 0.00004 -0.66227 33 O 0.00768 0.02601 -0.02042 34 O 0.01329 0.00149 0.56366 35 O 0.00541 0.05153 -0.08555 36 O -0.00178 0.04963 -0.07767 37 O -0.04001 0.02767 -0.03328 38 O 0.00180 -0.06027 -0.11706 39 O -0.07479 -0.04858 -0.01523 40 O 0.00160 -0.01743 0.03500 41 O -0.00913 0.00910 0.07181 42 O -0.07919 0.01262 -0.01732 43 O -0.02960 -0.01043 -0.07593 44 O -0.00120 -0.01369 1.41221 45 O -0.00143 0.01262 1.41260 46 O -0.00029 -0.00129 1.48808 47 Ru -0.00055 -0.00645 1.62880 48 Ru 0.00380 -0.00067 -2.38869 49 Ru 0.00585 -0.05535 0.39846 50 Ru 0.00798 0.00009 -0.23682 51 Ru 0.02465 0.01641 0.01193 52 Ru 0.02920 -0.03251 0.02552 53 Ti 0.00801 0.01266 0.00658 54 Ru 0.00215 0.01256 0.02030 55 Ru -0.00073 0.00654 1.62721 56 Ru 0.00410 -0.07161 -2.42938 57 Ru 0.02028 0.09140 0.42270 58 Ru -0.00382 -0.00389 -0.27246 59 Ru 0.03601 0.01457 -0.00305 60 Ru -0.00456 -0.06492 -0.04426 61 Ru 0.01901 -0.01716 0.03505 62 Ru 0.00027 0.00059 1.65187 63 Ru 0.00253 0.07191 -2.42976 64 Ru 0.00330 -0.01404 -0.03501 65 Ru -0.00490 0.00138 -0.28317 66 Ru -0.03390 -0.00620 0.01155 67 Ru -0.02072 -0.00436 -0.03448 68 Ru 0.02140 -0.03143 0.07904 69 O -0.06448 -0.06126 -0.01255 70 O 0.02009 0.00204 0.01228 71 O 0.01026 0.05470 0.01011 72 O -0.01246 -0.02214 0.02103 73 Ti 0.03043 -0.00390 -0.02136 74 Ti 0.04203 0.05069 0.01164 75 O -0.00853 -0.04261 -0.02425 76 H -0.12140 0.00113 -0.06835 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ORu O Ti O ORu OOTi O O O Ru O OTi OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O ORu 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 3.201727 0.012730 20.169735 ( 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 0.044776 -0.018533 23.424293 ( 0.0000, 0.0000, 0.0000) 9 O 3.201000 -0.022847 22.562004 ( 0.0000, 0.0000, 0.0000) 10 O 1.225674 1.559360 21.438347 ( 0.0000, 0.0000, 0.0000) 11 O 5.186664 1.554570 21.455923 ( 0.0000, 0.0000, 0.0000) 12 O 0.024176 0.026569 25.865978 ( 0.0000, 0.0000, 0.0000) 13 O 4.498057 1.541211 24.726748 ( 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 3.206537 3.114822 20.174116 ( 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 0.043754 3.103627 23.420532 ( 0.0000, 0.0000, 0.0000) 23 O 3.198854 3.137280 22.563904 ( 0.0000, 0.0000, 0.0000) 24 O 1.248074 4.674816 21.425434 ( 0.0000, 0.0000, 0.0000) 25 O 5.167135 4.674764 21.442368 ( 0.0000, 0.0000, 0.0000) 26 O 0.030775 3.057166 25.846332 ( 0.0000, 0.0000, 0.0000) 27 O 4.540970 4.657327 24.776378 ( 0.0000, 0.0000, 0.0000) 28 O 1.960226 4.690060 24.865433 ( 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 3.206306 6.218011 20.128492 ( 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 0.055363 6.198635 23.419747 ( 0.0000, 0.0000, 0.0000) 38 O 3.206150 6.230844 22.762672 ( 0.0000, 0.0000, 0.0000) 39 O 1.256353 7.759959 21.422483 ( 0.0000, 0.0000, 0.0000) 40 O 5.166507 7.760611 21.435834 ( 0.0000, 0.0000, 0.0000) 41 O 0.017746 6.211656 26.016585 ( 0.0000, 0.0000, 0.0000) 42 O 4.552886 7.742400 24.756154 ( 0.0000, 0.0000, 0.0000) 43 O 1.962317 7.728407 24.856769 ( 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 0.011617 -0.014098 21.445037 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203178 1.560572 21.449470 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.242993 -0.008675 25.152401 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029784 1.534692 24.785212 ( 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 0.007970 3.120831 21.445539 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208289 4.738007 21.484627 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.053367 4.620827 24.730863 ( 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 0.015215 6.217485 21.446592 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210775 7.711441 21.477653 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.060760 7.787667 24.731297 ( 0.0000, 0.0000, 0.0000) 69 O 3.598129 6.225968 26.879864 ( 0.0000, 0.0000, 0.0000) 70 O 3.242838 3.082659 26.802581 ( 0.0000, 0.0000, 0.0000) 71 O 3.259645 -0.024169 26.794193 ( 0.0000, 0.0000, 0.0000) 72 O 1.962880 1.533439 24.748536 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.296673 6.199477 25.249922 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.219935 3.077794 25.160461 ( 0.0000, 0.0000, 0.0000) 75 O -0.064107 6.241357 27.433942 ( 0.0000, 0.0000, 0.0000) 76 H -1.058009 6.236785 27.565557 ( 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 09:33:09 -2.52 +inf -550.009617 3 1 iter: 2 09:34:09 -2.28 -2.50 -566.688514 4 1 iter: 3 09:35:09 -2.51 -1.53 -549.868994 4 1 iter: 4 09:36:09 -3.07 -2.60 -549.812717 3 1 iter: 5 09:37:09 -3.81 -3.02 -549.802872 3 1 iter: 6 09:38:09 -4.07 -3.14 -549.805730 2 1 iter: 7 09:39:10 -4.61 -3.57 -549.802372 3 1 iter: 8 09:40:10 -4.47 -3.34 -549.807767 3 1 iter: 9 09:41:10 -4.52 -3.53 -549.810516 2 1 iter: 10 09:42:11 -4.70 -3.42 -549.806419 3 1 iter: 11 09:43:11 -5.05 -3.40 -549.802771 3 1 iter: 12 09:44:11 -5.36 -3.81 -549.807368 2 1 iter: 13 09:45:11 -5.81 -3.80 -549.805345 2 1 iter: 14 09:46:12 -6.07 -4.12 -549.805017 2 1 iter: 15 09:47:12 -6.07 -4.28 -549.805190 2 1 iter: 16 09:48:13 -6.27 -4.25 -549.804263 2 1 iter: 17 09:49:13 -6.39 -4.12 -549.804066 2 1 iter: 18 09:50:13 -6.80 -4.30 -549.805616 2 1 iter: 19 09:51:13 -6.55 -4.19 -549.804452 2 1 iter: 20 09:52:14 -6.50 -4.56 -549.804352 2 1 iter: 21 09:53:14 -6.64 -4.53 -549.804568 2 1 iter: 22 09:54:14 -7.04 -4.88 -549.804353 2 1 iter: 23 09:55:14 -7.45 -4.53 -549.804488 2 1 Converged after 23 iterations. Dipole moment: (-76.499223, -44.492218, -0.735000) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.621990 Potential: -608.420043 External: +0.000000 XC: -409.294047 Entropy (-ST): -1.748301 Local: +26.161762 -------------------------- Free energy: -550.678639 Extrapolated: -549.804488 Dipole-layer corrected work functions: 5.685465, 7.915392 eV Fermi level: -6.80043 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.96183 0.55598 0 341 -6.89009 0.47351 0 342 -6.77848 0.29689 0 343 -6.75470 0.25843 1 340 -6.87981 0.45910 1 341 -6.81558 0.35854 1 342 -6.80325 0.33803 1 343 -6.76970 0.28252 No gap Forces in eV/Ang: 0 O 0.00021 0.01104 -0.31873 1 O -0.00162 -0.01221 0.52168 2 O -0.45031 0.00010 -0.64708 3 O 0.45008 0.00026 -0.64769 4 O 0.02920 0.01384 0.00231 5 O -0.00270 0.02450 0.50010 6 O -0.04499 0.00818 -0.05404 7 O 0.04931 0.01115 -0.04208 8 O 0.02993 0.00370 -0.00913 9 O 0.00687 -0.02240 0.00480 10 O 0.10977 -0.03565 -0.05936 11 O -0.08362 -0.01760 0.00834 12 O 0.02044 -0.00903 -0.06529 13 O 0.03152 0.04032 0.02907 14 O 0.00086 -0.00944 -0.31708 15 O -0.00502 0.00751 0.52897 16 O -0.45372 0.00051 -0.66065 17 O 0.45254 -0.00017 -0.66152 18 O 0.00190 -0.10908 -0.02927 19 O -0.01626 -0.01294 0.48995 20 O 0.01132 -0.04681 -0.10088 21 O -0.00543 -0.04552 -0.08617 22 O 0.02394 0.05257 0.10262 23 O 0.01587 0.05260 0.00880 24 O 0.02882 0.01271 -0.03333 25 O -0.01999 0.04630 -0.02337 26 O -0.01077 0.04335 -0.00950 27 O -0.01331 -0.00453 -0.05707 28 O -0.02792 0.01132 -0.05146 29 O 0.00069 0.00081 -0.33462 30 O -0.00405 0.00239 0.49075 31 O -0.45316 -0.00067 -0.66103 32 O 0.45268 -0.00012 -0.66178 33 O -0.00473 0.01634 0.00786 34 O 0.00895 0.00217 0.56768 35 O 0.00546 0.05287 -0.08620 36 O -0.00172 0.04875 -0.07751 37 O -0.04871 0.04200 -0.01566 38 O 0.00571 -0.08760 -0.10029 39 O -0.07591 -0.02961 -0.01560 40 O 0.00413 -0.04689 0.02620 41 O 0.02823 0.02727 -0.03333 42 O -0.06634 0.01770 -0.00900 43 O -0.05497 -0.02235 -0.06920 44 O -0.00131 -0.01375 1.41265 45 O -0.00116 0.01238 1.41242 46 O -0.00026 -0.00144 1.48828 47 Ru -0.00057 -0.00694 1.62984 48 Ru 0.00321 -0.00051 -2.38557 49 Ru 0.00388 -0.05532 0.39880 50 Ru 0.00874 -0.00258 -0.23538 51 Ru 0.02917 0.00086 0.00274 52 Ru 0.03556 -0.01120 0.01394 53 Ti 0.00332 -0.02082 0.00961 54 Ru -0.00353 0.02611 0.00748 55 Ru -0.00074 0.00684 1.62810 56 Ru 0.00407 -0.07120 -2.42682 57 Ru 0.01750 0.09469 0.42993 58 Ru -0.00342 -0.00090 -0.27251 59 Ru 0.05428 0.01669 0.00067 60 Ru -0.01362 -0.04143 -0.04183 61 Ru 0.00138 0.01135 0.06457 62 Ru 0.00029 0.00072 1.65304 63 Ru 0.00281 0.07138 -2.42808 64 Ru 0.00719 -0.01174 -0.03386 65 Ru -0.00459 0.00066 -0.28113 66 Ru -0.03692 0.00965 0.01312 67 Ru -0.01564 0.01140 -0.03102 68 Ru 0.02056 -0.07700 0.09519 69 O -0.12119 -0.06884 0.02691 70 O 0.02805 0.01017 0.01695 71 O 0.01330 0.04689 0.01311 72 O -0.02139 -0.01447 0.02329 73 Ti 0.05060 0.02532 -0.04891 74 Ti 0.04306 0.06689 0.00954 75 O -0.11246 -0.06141 0.05471 76 H -0.04474 0.00676 -0.06846 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O ORu OOTi O O O O Ru O OTi Ou O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu 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 3.201007 0.013163 20.169518 ( 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 0.047261 -0.016176 23.424980 ( 0.0000, 0.0000, 0.0000) 9 O 3.200025 -0.019902 22.563492 ( 0.0000, 0.0000, 0.0000) 10 O 1.226833 1.559330 21.436787 ( 0.0000, 0.0000, 0.0000) 11 O 5.189134 1.553929 21.454389 ( 0.0000, 0.0000, 0.0000) 12 O 0.022717 0.025186 25.865097 ( 0.0000, 0.0000, 0.0000) 13 O 4.498582 1.542102 24.726155 ( 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 3.205921 3.114107 20.174763 ( 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 0.043984 3.103766 23.421048 ( 0.0000, 0.0000, 0.0000) 23 O 3.200971 3.135868 22.564855 ( 0.0000, 0.0000, 0.0000) 24 O 1.246812 4.674660 21.425520 ( 0.0000, 0.0000, 0.0000) 25 O 5.167493 4.674300 21.443372 ( 0.0000, 0.0000, 0.0000) 26 O 0.028241 3.058458 25.845792 ( 0.0000, 0.0000, 0.0000) 27 O 4.542844 4.655492 24.775363 ( 0.0000, 0.0000, 0.0000) 28 O 1.959941 4.691800 24.869084 ( 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 3.207694 6.218395 20.128284 ( 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 0.056394 6.198185 23.419027 ( 0.0000, 0.0000, 0.0000) 38 O 3.205443 6.231983 22.759618 ( 0.0000, 0.0000, 0.0000) 39 O 1.255637 7.758182 21.422334 ( 0.0000, 0.0000, 0.0000) 40 O 5.166495 7.762123 21.437371 ( 0.0000, 0.0000, 0.0000) 41 O 0.017873 6.210880 26.021736 ( 0.0000, 0.0000, 0.0000) 42 O 4.552040 7.741916 24.753941 ( 0.0000, 0.0000, 0.0000) 43 O 1.964180 7.729431 24.857053 ( 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 0.012831 -0.013878 21.445580 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204001 1.559715 21.450013 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.245693 -0.007203 25.152314 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030443 1.534480 24.785551 ( 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 0.008275 3.120779 21.444928 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208335 4.735861 21.484013 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.054503 4.620355 24.730600 ( 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 0.014357 6.217248 21.446908 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210412 7.712549 21.476831 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.062109 7.787395 24.732808 ( 0.0000, 0.0000, 0.0000) 69 O 3.607211 6.224896 26.878339 ( 0.0000, 0.0000, 0.0000) 70 O 3.242616 3.080762 26.803754 ( 0.0000, 0.0000, 0.0000) 71 O 3.259943 -0.021778 26.794392 ( 0.0000, 0.0000, 0.0000) 72 O 1.963273 1.532581 24.749800 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.297445 6.198204 25.248550 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.220446 3.077469 25.161797 ( 0.0000, 0.0000, 0.0000) 75 O -0.093144 6.238603 27.434068 ( 0.0000, 0.0000, 0.0000) 76 H -1.092315 6.235805 27.545012 ( 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 09:57:25 -2.50 +inf -550.103262 4 1 iter: 2 09:58:26 -2.14 -2.43 -571.236198 35 1 iter: 3 09:59:26 -2.41 -1.50 -550.105173 4 1 iter: 4 10:00:26 -2.88 -2.34 -549.816765 3 1 iter: 5 10:01:27 -3.62 -2.89 -549.806347 3 1 iter: 6 10:02:27 -3.90 -3.11 -549.809963 2 1 iter: 7 10:03:27 -4.49 -3.60 -549.805951 3 1 iter: 8 10:04:27 -4.51 -3.40 -549.809649 3 1 iter: 9 10:05:27 -4.57 -3.62 -549.811140 2 1 iter: 10 10:06:27 -4.77 -3.56 -549.810191 3 1 iter: 11 10:07:28 -5.06 -3.63 -549.806130 3 1 iter: 12 10:08:28 -5.36 -3.84 -549.810550 3 1 iter: 13 10:09:28 -5.77 -3.78 -549.806776 2 1 iter: 14 10:10:28 -6.07 -3.92 -549.809072 2 1 iter: 15 10:11:28 -6.28 -3.98 -549.807395 2 1 iter: 16 10:12:28 -6.19 -4.24 -549.808595 2 1 iter: 17 10:13:28 -6.22 -4.19 -549.806734 2 1 iter: 18 10:14:28 -6.50 -4.15 -549.807259 2 1 iter: 19 10:15:28 -6.34 -4.21 -549.808019 2 1 iter: 20 10:16:28 -6.55 -4.57 -549.807725 2 1 iter: 21 10:17:28 -6.82 -4.76 -549.807747 2 1 iter: 22 10:18:29 -7.22 -4.92 -549.808126 2 1 iter: 23 10:19:29 -7.77 -4.68 -549.807815 2 1 Converged after 23 iterations. Dipole moment: (-74.881498, -45.185642, -0.740838) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.674384 Potential: -608.459116 External: +0.000000 XC: -409.313437 Entropy (-ST): -1.749168 Local: +26.164938 -------------------------- Free energy: -550.682399 Extrapolated: -549.807815 Dipole-layer corrected work functions: 5.685327, 7.932966 eV Fermi level: -6.80915 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.97023 0.55569 0 341 -6.89886 0.47358 0 342 -6.78703 0.29662 0 343 -6.76415 0.25959 1 340 -6.88870 0.45934 1 341 -6.82420 0.35838 1 342 -6.81232 0.33862 1 343 -6.77901 0.28348 No gap Forces in eV/Ang: 0 O 0.00004 0.01157 -0.31873 1 O -0.00126 -0.01220 0.52010 2 O -0.45006 0.00012 -0.64721 3 O 0.45002 0.00032 -0.64779 4 O 0.03368 0.00767 0.00428 5 O -0.00002 0.02067 0.50191 6 O -0.04481 0.00864 -0.05333 7 O 0.04870 0.01167 -0.04345 8 O 0.01533 -0.02588 -0.01391 9 O 0.01649 -0.05048 -0.01445 10 O 0.10676 -0.02884 -0.04204 11 O -0.11669 -0.01212 0.01442 12 O 0.02279 -0.00472 -0.05209 13 O 0.02885 0.04597 0.02792 14 O 0.00086 -0.00999 -0.31724 15 O -0.00436 0.00722 0.52821 16 O -0.45351 0.00036 -0.66061 17 O 0.45221 -0.00033 -0.66152 18 O 0.01304 -0.10352 -0.03851 19 O -0.01583 -0.01100 0.48685 20 O 0.01093 -0.04802 -0.10051 21 O -0.00456 -0.04518 -0.08489 22 O 0.03546 0.04006 0.09130 23 O -0.00134 0.06123 0.00596 24 O 0.05594 0.01041 -0.03628 25 O -0.03720 0.04312 -0.03204 26 O 0.01497 0.01960 -0.00454 27 O -0.05579 0.02540 -0.05668 28 O 0.00180 -0.00074 -0.04311 29 O 0.00077 0.00074 -0.33526 30 O -0.00498 0.00238 0.48953 31 O -0.45292 -0.00055 -0.66109 32 O 0.45233 -0.00004 -0.66182 33 O -0.01358 0.00749 0.02381 34 O 0.00428 0.00173 0.56977 35 O 0.00567 0.05341 -0.08706 36 O -0.00173 0.04786 -0.07762 37 O -0.05342 0.04490 0.00137 38 O 0.00246 -0.10138 -0.07513 39 O -0.05879 -0.00537 -0.01436 40 O 0.00099 -0.05267 0.01602 41 O 0.04227 0.02787 -0.06413 42 O -0.04520 0.01834 -0.00568 43 O -0.06747 -0.03539 -0.05913 44 O -0.00140 -0.01308 1.41350 45 O -0.00094 0.01163 1.41265 46 O -0.00023 -0.00161 1.48855 47 Ru -0.00059 -0.00676 1.62927 48 Ru 0.00273 -0.00004 -2.38503 49 Ru 0.00226 -0.05271 0.39642 50 Ru 0.00892 -0.00480 -0.23431 51 Ru 0.02360 -0.00862 -0.00293 52 Ru 0.03862 0.01164 0.00794 53 Ti -0.00081 -0.04335 0.01343 54 Ru -0.00597 0.03518 -0.00092 55 Ru -0.00076 0.00664 1.62753 56 Ru 0.00406 -0.07099 -2.42586 57 Ru 0.01481 0.09344 0.43248 58 Ru -0.00331 0.00204 -0.27283 59 Ru 0.05992 0.01136 0.00788 60 Ru -0.01780 -0.01813 -0.04269 61 Ru -0.01868 0.04936 0.08484 62 Ru 0.00035 0.00067 1.65251 63 Ru 0.00309 0.07064 -2.42733 64 Ru 0.01093 -0.00943 -0.03079 65 Ru -0.00430 0.00007 -0.27953 66 Ru -0.03320 0.01697 0.01572 67 Ru -0.01337 0.02032 -0.02003 68 Ru 0.00462 -0.10203 0.09003 69 O -0.14827 -0.06413 0.00229 70 O 0.03413 0.01271 0.01930 71 O 0.01713 0.03892 0.01392 72 O -0.02268 -0.00117 0.02675 73 Ti 0.06116 0.04684 -0.04140 74 Ti 0.04044 0.06537 0.00637 75 O -0.08713 -0.03059 0.05151 76 H -0.03288 -0.00532 -0.06805 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O ORu OOTi O O O O Ru O OTi Ou O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201241 0.013675 20.169311 ( 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 0.051047 -0.013018 23.425867 ( 0.0000, 0.0000, 0.0000) 9 O 3.199405 -0.017309 22.565383 ( 0.0000, 0.0000, 0.0000) 10 O 1.230747 1.557711 21.433229 ( 0.0000, 0.0000, 0.0000) 11 O 5.190837 1.552768 21.453066 ( 0.0000, 0.0000, 0.0000) 12 O 0.022017 0.022877 25.862064 ( 0.0000, 0.0000, 0.0000) 13 O 4.500023 1.544977 24.726630 ( 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 3.205209 3.109236 20.174473 ( 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 0.044725 3.106298 23.424192 ( 0.0000, 0.0000, 0.0000) 23 O 3.203946 3.134858 22.566392 ( 0.0000, 0.0000, 0.0000) 24 O 1.246173 4.674353 21.424401 ( 0.0000, 0.0000, 0.0000) 25 O 5.167498 4.674237 21.443586 ( 0.0000, 0.0000, 0.0000) 26 O 0.025190 3.061528 25.845800 ( 0.0000, 0.0000, 0.0000) 27 O 4.544547 4.653795 24.772266 ( 0.0000, 0.0000, 0.0000) 28 O 1.958635 4.694841 24.871070 ( 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 3.209059 6.219197 20.127659 ( 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 0.055462 6.199115 23.417907 ( 0.0000, 0.0000, 0.0000) 38 O 3.204605 6.229750 22.751015 ( 0.0000, 0.0000, 0.0000) 39 O 1.252649 7.755215 21.421381 ( 0.0000, 0.0000, 0.0000) 40 O 5.166690 7.762989 21.439466 ( 0.0000, 0.0000, 0.0000) 41 O 0.017157 6.210625 26.029160 ( 0.0000, 0.0000, 0.0000) 42 O 4.548180 7.742748 24.751561 ( 0.0000, 0.0000, 0.0000) 43 O 1.964919 7.729707 24.854475 ( 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 0.014556 -0.013687 21.446316 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206144 1.557733 21.451478 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.248542 -0.005343 25.152570 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.031545 1.535644 24.785792 ( 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 0.010033 3.120708 21.444332 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208253 4.730707 21.480576 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.055989 4.621007 24.731834 ( 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 0.012206 6.216568 21.447862 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.209214 7.713862 21.474247 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.063181 7.785926 24.736437 ( 0.0000, 0.0000, 0.0000) 69 O 3.607599 6.220880 26.876428 ( 0.0000, 0.0000, 0.0000) 70 O 3.243654 3.079075 26.805380 ( 0.0000, 0.0000, 0.0000) 71 O 3.260454 -0.017570 26.795122 ( 0.0000, 0.0000, 0.0000) 72 O 1.963593 1.531836 24.751866 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.299245 6.197951 25.245850 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.222819 3.079571 25.163507 ( 0.0000, 0.0000, 0.0000) 75 O -0.118857 6.234418 27.434470 ( 0.0000, 0.0000, 0.0000) 76 H -1.122986 6.234923 27.525701 ( 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 10:21:39 -2.45 +inf -549.888419 3 1 iter: 2 10:22:39 -2.67 -2.76 -553.876576 3 1 iter: 3 10:23:40 -2.93 -1.78 -549.857033 3 1 iter: 4 10:24:40 -3.50 -2.74 -549.816279 3 1 iter: 5 10:25:40 -4.13 -3.32 -549.811467 3 1 iter: 6 10:26:40 -4.38 -3.36 -549.814347 2 1 iter: 7 10:27:41 -4.67 -3.51 -549.810624 2 1 iter: 8 10:28:41 -4.83 -3.53 -549.816907 2 1 iter: 9 10:29:41 -5.04 -3.50 -549.815207 3 1 iter: 10 10:30:41 -4.94 -3.43 -549.819177 3 1 iter: 11 10:31:42 -5.02 -3.48 -549.808720 2 1 iter: 12 10:32:42 -5.27 -3.33 -549.813118 2 1 iter: 13 10:33:43 -5.74 -4.08 -549.813318 2 1 iter: 14 10:34:43 -6.13 -4.01 -549.811954 2 1 iter: 15 10:35:43 -6.24 -4.15 -549.811844 2 1 iter: 16 10:36:43 -6.64 -4.24 -549.812968 2 1 iter: 17 10:37:43 -6.63 -4.21 -549.811907 2 1 iter: 18 10:38:43 -6.64 -4.43 -549.812018 2 1 iter: 19 10:39:44 -6.48 -4.48 -549.812980 2 1 iter: 20 10:40:44 -6.61 -4.21 -549.812212 2 1 iter: 21 10:41:44 -7.01 -4.92 -549.812282 2 1 iter: 22 10:42:44 -7.43 -4.79 -549.812684 2 1 Converged after 22 iterations. Dipole moment: (-73.604938, -46.026268, -0.744734) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.998869 Potential: -608.710258 External: +0.000000 XC: -409.390362 Entropy (-ST): -1.751267 Local: +26.164701 -------------------------- Free energy: -550.688318 Extrapolated: -549.812684 Dipole-layer corrected work functions: 5.685205, 7.944664 eV Fermi level: -6.81493 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.97535 0.55507 0 341 -6.90461 0.47352 0 342 -6.79194 0.29517 0 343 -6.77143 0.26195 1 340 -6.89600 0.46150 1 341 -6.82982 0.35809 1 342 -6.81835 0.33903 1 343 -6.78573 0.28501 No gap Forces in eV/Ang: 0 O -0.00010 0.01193 -0.31905 1 O -0.00133 -0.01287 0.51843 2 O -0.44986 0.00006 -0.64738 3 O 0.45005 0.00027 -0.64797 4 O 0.03404 -0.00722 0.00395 5 O 0.00169 0.01615 0.50614 6 O -0.04234 0.00742 -0.05634 7 O 0.04608 0.01013 -0.04814 8 O -0.01413 -0.06756 -0.00889 9 O 0.02280 -0.09297 -0.03792 10 O 0.06214 -0.00801 -0.00114 11 O -0.11710 0.00508 0.03097 12 O 0.02051 0.00695 -0.01582 13 O 0.01292 0.03826 0.02087 14 O 0.00072 -0.01053 -0.31776 15 O -0.00347 0.00843 0.52538 16 O -0.45324 0.00025 -0.66033 17 O 0.45179 -0.00039 -0.66134 18 O 0.03415 -0.06899 -0.04814 19 O -0.01269 -0.01187 0.48787 20 O 0.00899 -0.04911 -0.09778 21 O -0.00215 -0.04534 -0.08102 22 O 0.04220 0.01061 0.03507 23 O -0.02347 0.04906 -0.00148 24 O 0.07816 0.01034 -0.03330 25 O -0.04982 0.01794 -0.04008 26 O 0.05210 -0.02460 0.01776 27 O -0.10286 0.06770 -0.04301 28 O 0.04389 -0.02503 -0.03579 29 O 0.00118 0.00004 -0.33584 30 O -0.00596 0.00196 0.48531 31 O -0.45267 -0.00038 -0.66088 32 O 0.45180 0.00003 -0.66166 33 O -0.02475 -0.01028 0.03787 34 O -0.00319 -0.00063 0.57188 35 O 0.00557 0.05291 -0.08877 36 O -0.00105 0.04695 -0.07711 37 O -0.04705 0.03200 0.03288 38 O -0.00165 -0.10201 -0.04036 39 O -0.00575 0.04430 -0.00444 40 O -0.00678 -0.04474 -0.00289 41 O 0.10047 0.02505 -0.18884 42 O 0.00736 0.01600 0.00089 43 O -0.06671 -0.05337 -0.02964 44 O -0.00146 -0.01214 1.41445 45 O -0.00070 0.01067 1.41289 46 O -0.00022 -0.00137 1.48761 47 Ru -0.00066 -0.00685 1.62802 48 Ru 0.00233 0.00069 -2.38380 49 Ru 0.00233 -0.04521 0.39389 50 Ru 0.00813 -0.00714 -0.23105 51 Ru 0.00827 -0.01518 -0.00775 52 Ru 0.03750 0.03897 -0.00444 53 Ti -0.00961 -0.05843 0.01827 54 Ru -0.00475 0.03725 -0.01215 55 Ru -0.00079 0.00661 1.62671 56 Ru 0.00408 -0.06910 -2.42431 57 Ru 0.01083 0.07768 0.42857 58 Ru -0.00347 0.00753 -0.27319 59 Ru 0.04459 -0.00345 0.01838 60 Ru -0.01879 0.01308 -0.03327 61 Ru -0.03928 0.09243 0.08572 62 Ru 0.00048 0.00060 1.65104 63 Ru 0.00355 0.06804 -2.42586 64 Ru 0.01492 -0.00263 -0.03205 65 Ru -0.00378 -0.00196 -0.27593 66 Ru -0.01821 0.01604 0.00966 67 Ru -0.00856 0.02707 0.00213 68 Ru -0.02272 -0.09372 0.03921 69 O -0.15476 -0.04685 0.01431 70 O 0.03744 0.01949 0.01488 71 O 0.02230 0.01206 0.01212 72 O -0.01217 0.02555 0.02559 73 Ti 0.04424 0.06033 -0.05451 74 Ti 0.02503 0.04325 0.00029 75 O -0.16348 -0.03314 0.10467 76 H 0.00784 -0.00167 -0.04665 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O ORu OOTi O O O O Ru O OTi Ou O Ru O O ORu O Ru O O Ou Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201479 0.014509 20.169304 ( 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 0.053212 -0.012081 23.426251 ( 0.0000, 0.0000, 0.0000) 9 O 3.199238 -0.016124 22.565873 ( 0.0000, 0.0000, 0.0000) 10 O 1.233380 1.557213 21.431114 ( 0.0000, 0.0000, 0.0000) 11 O 5.190650 1.552254 21.452284 ( 0.0000, 0.0000, 0.0000) 12 O 0.021515 0.021641 25.860957 ( 0.0000, 0.0000, 0.0000) 13 O 4.500931 1.546638 24.726158 ( 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 3.205241 3.107021 20.174144 ( 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 0.045563 3.107133 23.426450 ( 0.0000, 0.0000, 0.0000) 23 O 3.205086 3.135494 22.567211 ( 0.0000, 0.0000, 0.0000) 24 O 1.246321 4.674570 21.424000 ( 0.0000, 0.0000, 0.0000) 25 O 5.167356 4.674988 21.443856 ( 0.0000, 0.0000, 0.0000) 26 O 0.023962 3.062520 25.845359 ( 0.0000, 0.0000, 0.0000) 27 O 4.544836 4.652954 24.770027 ( 0.0000, 0.0000, 0.0000) 28 O 1.958413 4.695918 24.873746 ( 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 3.209558 6.219941 20.127747 ( 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 0.055626 6.199411 23.417948 ( 0.0000, 0.0000, 0.0000) 38 O 3.204325 6.228580 22.748142 ( 0.0000, 0.0000, 0.0000) 39 O 1.251087 7.753979 21.420907 ( 0.0000, 0.0000, 0.0000) 40 O 5.166999 7.762944 21.440567 ( 0.0000, 0.0000, 0.0000) 41 O 0.019134 6.210373 26.032452 ( 0.0000, 0.0000, 0.0000) 42 O 4.546801 7.742829 24.749490 ( 0.0000, 0.0000, 0.0000) 43 O 1.965470 7.729639 24.854356 ( 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 0.015558 -0.013523 21.446604 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207349 1.557582 21.452125 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.250696 -0.005121 25.152807 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.031991 1.535664 24.785863 ( 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 0.011198 3.120782 21.444212 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208177 4.729310 21.479587 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.056590 4.621392 24.733189 ( 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 0.011210 6.216445 21.448541 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208751 7.714883 21.473200 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.064292 7.784100 24.739234 ( 0.0000, 0.0000, 0.0000) 69 O 3.613680 6.219372 26.874892 ( 0.0000, 0.0000, 0.0000) 70 O 3.244175 3.077674 26.806912 ( 0.0000, 0.0000, 0.0000) 71 O 3.261255 -0.015654 26.795575 ( 0.0000, 0.0000, 0.0000) 72 O 1.963660 1.530698 24.753382 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.301132 6.197953 25.243870 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.223665 3.080518 25.165028 ( 0.0000, 0.0000, 0.0000) 75 O -0.147455 6.231826 27.434532 ( 0.0000, 0.0000, 0.0000) 76 H -1.156792 6.233764 27.504351 ( 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 10:44:55 -2.54 +inf -549.992069 3 1 iter: 2 10:45:56 -2.07 -2.38 -575.593124 4 1 iter: 3 10:46:56 -2.53 -1.36 -553.224128 4 1 iter: 4 10:47:56 -2.48 -1.87 -549.868951 3 1 iter: 5 10:48:56 -3.28 -2.91 -549.831338 3 1 iter: 6 10:49:57 -3.86 -3.08 -549.826335 3 1 iter: 7 10:50:57 -4.11 -3.28 -549.812523 3 1 iter: 8 10:51:57 -4.75 -3.43 -549.817825 2 1 iter: 9 10:52:57 -4.71 -3.60 -549.816102 2 1 iter: 10 10:53:57 -4.75 -3.73 -549.812147 2 1 iter: 11 10:54:57 -4.98 -3.56 -549.816533 2 1 iter: 12 10:55:57 -5.28 -3.60 -549.821242 3 1 iter: 13 10:56:57 -5.55 -3.50 -549.814905 3 1 iter: 14 10:57:57 -5.88 -4.05 -549.813989 2 1 iter: 15 10:58:57 -6.35 -4.24 -549.814715 1 1 iter: 16 10:59:57 -6.37 -4.29 -549.813655 2 1 iter: 17 11:00:57 -6.77 -4.13 -549.814169 2 1 iter: 18 11:01:57 -6.70 -4.44 -549.815002 2 1 iter: 19 11:02:57 -6.76 -4.34 -549.814173 2 1 iter: 20 11:03:58 -6.88 -4.59 -549.814271 2 1 iter: 21 11:04:58 -6.88 -4.55 -549.815282 2 1 iter: 22 11:05:58 -7.25 -4.29 -549.814828 2 1 iter: 23 11:06:58 -7.54 -4.65 -549.814798 2 1 Converged after 23 iterations. Dipole moment: (-72.544015, -46.372463, -0.750354) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.909947 Potential: -608.632773 External: +0.000000 XC: -409.377850 Entropy (-ST): -1.752724 Local: +26.162241 -------------------------- Free energy: -550.691160 Extrapolated: -549.814798 Dipole-layer corrected work functions: 5.685228, 7.961737 eV Fermi level: -6.82348 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.98359 0.55478 0 341 -6.91314 0.47349 0 342 -6.79970 0.29388 0 343 -6.78035 0.26254 1 340 -6.90538 0.46268 1 341 -6.83845 0.35824 1 342 -6.82690 0.33902 1 343 -6.79467 0.28564 No gap Forces in eV/Ang: 0 O -0.00012 0.01208 -0.31838 1 O -0.00140 -0.01364 0.51941 2 O -0.44973 0.00014 -0.64776 3 O 0.45004 0.00035 -0.64832 4 O 0.03375 -0.01877 0.00606 5 O 0.00214 0.01404 0.50893 6 O -0.04087 0.00715 -0.05827 7 O 0.04479 0.00964 -0.05069 8 O -0.02633 -0.07838 -0.00366 9 O 0.02458 -0.10430 -0.04546 10 O 0.03021 0.00006 0.01071 11 O -0.09006 0.01516 0.04145 12 O 0.01807 0.00312 0.00293 13 O -0.00637 0.02632 0.02077 14 O 0.00061 -0.01035 -0.31719 15 O -0.00331 0.00937 0.52531 16 O -0.45314 0.00039 -0.66042 17 O 0.45158 -0.00023 -0.66149 18 O 0.03797 -0.03927 -0.04814 19 O -0.01140 -0.01064 0.49120 20 O 0.00762 -0.04904 -0.09487 21 O -0.00033 -0.04509 -0.07749 22 O 0.04395 -0.00149 -0.00841 23 O -0.03132 0.03682 -0.00887 24 O 0.07873 0.00570 -0.03247 25 O -0.04860 -0.00418 -0.04433 26 O 0.06817 -0.03725 0.03657 27 O -0.12190 0.08821 -0.03844 28 O 0.06290 -0.03217 -0.03148 29 O 0.00125 -0.00048 -0.33558 30 O -0.00629 0.00166 0.48443 31 O -0.45255 -0.00058 -0.66098 32 O 0.45154 -0.00021 -0.66179 33 O -0.02782 -0.01718 0.03342 34 O -0.00686 -0.00177 0.57452 35 O 0.00551 0.05280 -0.08869 36 O -0.00065 0.04703 -0.07609 37 O -0.04880 0.02299 0.04586 38 O 0.00098 -0.08875 -0.03237 39 O 0.02472 0.07007 -0.00018 40 O -0.01209 -0.03210 -0.01191 41 O 0.10323 0.02236 -0.15163 42 O 0.02486 0.01309 0.01133 43 O -0.04790 -0.06088 -0.01765 44 O -0.00151 -0.01225 1.41547 45 O -0.00062 0.01091 1.41355 46 O -0.00025 -0.00149 1.48743 47 Ru -0.00072 -0.00725 1.62819 48 Ru 0.00227 0.00135 -2.38146 49 Ru 0.00252 -0.04105 0.39372 50 Ru 0.00736 -0.00785 -0.22936 51 Ru -0.00400 -0.01385 -0.00806 52 Ru 0.03523 0.04557 -0.01104 53 Ti -0.01622 -0.05578 0.02045 54 Ru 0.00010 0.03457 -0.02912 55 Ru -0.00084 0.00718 1.62714 56 Ru 0.00419 -0.06809 -2.42294 57 Ru 0.01015 0.07099 0.42750 58 Ru -0.00393 0.00984 -0.27177 59 Ru 0.03073 -0.01011 0.02260 60 Ru -0.01571 0.02147 -0.03398 61 Ru -0.04486 0.11134 0.07339 62 Ru 0.00061 0.00039 1.65118 63 Ru 0.00377 0.06644 -2.42394 64 Ru 0.01653 -0.00022 -0.02867 65 Ru -0.00350 -0.00347 -0.27370 66 Ru -0.00848 0.01156 0.00110 67 Ru -0.00626 0.02369 0.01090 68 Ru -0.04149 -0.07742 -0.00126 69 O -0.20265 -0.03542 -0.00440 70 O 0.03798 0.02104 0.00867 71 O 0.02371 -0.00305 0.00674 72 O 0.00368 0.03946 0.02854 73 Ti 0.02722 0.05921 -0.05889 74 Ti 0.01404 0.02852 -0.00366 75 O -0.14555 0.01375 0.07315 76 H 0.03061 -0.00823 -0.02498 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru OO Ti O ORu OOTi O O O O Ru O OTi Ou O Ru O O ORu O Ru O O Ou Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202990 0.014701 20.168896 ( 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 0.055321 -0.012268 23.426449 ( 0.0000, 0.0000, 0.0000) 9 O 3.200066 -0.017541 22.566049 ( 0.0000, 0.0000, 0.0000) 10 O 1.238280 1.554843 21.427920 ( 0.0000, 0.0000, 0.0000) 11 O 5.187972 1.551076 21.451880 ( 0.0000, 0.0000, 0.0000) 12 O 0.022486 0.020837 25.858323 ( 0.0000, 0.0000, 0.0000) 13 O 4.502364 1.550288 24.726924 ( 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 3.205744 3.100333 20.171653 ( 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 0.047409 3.110107 23.430491 ( 0.0000, 0.0000, 0.0000) 23 O 3.206127 3.135881 22.568695 ( 0.0000, 0.0000, 0.0000) 24 O 1.248150 4.673949 21.422095 ( 0.0000, 0.0000, 0.0000) 25 O 5.166495 4.675260 21.442378 ( 0.0000, 0.0000, 0.0000) 26 O 0.024226 3.064769 25.846077 ( 0.0000, 0.0000, 0.0000) 27 O 4.542635 4.654574 24.765621 ( 0.0000, 0.0000, 0.0000) 28 O 1.957824 4.697671 24.873053 ( 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 3.209424 6.220070 20.128416 ( 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 0.053149 6.201604 23.418490 ( 0.0000, 0.0000, 0.0000) 38 O 3.204753 6.222645 22.737535 ( 0.0000, 0.0000, 0.0000) 39 O 1.248367 7.753161 21.419742 ( 0.0000, 0.0000, 0.0000) 40 O 5.167601 7.761056 21.441067 ( 0.0000, 0.0000, 0.0000) 41 O 0.020591 6.211637 26.034683 ( 0.0000, 0.0000, 0.0000) 42 O 4.543399 7.745226 24.748524 ( 0.0000, 0.0000, 0.0000) 43 O 1.963917 7.728087 24.851152 ( 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 0.016445 -0.013873 21.446534 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209705 1.556575 21.453187 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.252090 -0.004964 25.153703 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.032974 1.537865 24.784991 ( 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 0.013600 3.120026 21.444393 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207878 4.724151 21.475401 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.056769 4.624650 24.736605 ( 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 0.009477 6.215538 21.449545 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207843 7.716654 21.470057 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.064366 7.781618 24.742987 ( 0.0000, 0.0000, 0.0000) 69 O 3.602355 6.214142 26.873470 ( 0.0000, 0.0000, 0.0000) 70 O 3.246601 3.077021 26.808642 ( 0.0000, 0.0000, 0.0000) 71 O 3.262103 -0.013103 26.796528 ( 0.0000, 0.0000, 0.0000) 72 O 1.963896 1.531319 24.755339 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.303429 6.200629 25.239359 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.226537 3.084835 25.166561 ( 0.0000, 0.0000, 0.0000) 75 O -0.162226 6.228031 27.434837 ( 0.0000, 0.0000, 0.0000) 76 H -1.171163 6.233415 27.494590 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:09:09 -2.55 +inf -549.921559 3 1 iter: 2 11:10:09 -2.26 -2.50 -564.837028 3 1 iter: 3 11:11:09 -2.58 -1.50 -550.854629 4 1 iter: 4 11:12:10 -2.76 -2.14 -549.837930 3 1 iter: 5 11:13:10 -3.51 -3.10 -549.819852 3 1 iter: 6 11:14:10 -4.15 -3.26 -549.823470 3 1 iter: 7 11:15:10 -4.48 -3.39 -549.817938 2 1 iter: 8 11:16:10 -4.83 -3.58 -549.820135 2 1 iter: 9 11:17:11 -4.98 -3.63 -549.817385 2 1 iter: 10 11:18:11 -5.26 -3.67 -549.819248 2 1 iter: 11 11:19:11 -5.32 -3.84 -549.820185 3 1 iter: 12 11:20:11 -5.36 -3.51 -549.820851 3 1 iter: 13 11:21:11 -5.51 -3.78 -549.814997 2 1 iter: 14 11:22:12 -5.99 -3.54 -549.817165 2 1 iter: 15 11:23:12 -6.34 -4.02 -549.817454 2 1 iter: 16 11:24:12 -6.67 -4.16 -549.817317 2 1 iter: 17 11:25:12 -6.72 -4.12 -549.817893 2 1 iter: 18 11:26:13 -6.90 -4.29 -549.818232 2 1 iter: 19 11:27:13 -7.16 -4.40 -549.817469 2 1 iter: 20 11:28:13 -6.84 -4.29 -549.818451 2 1 iter: 21 11:29:13 -6.65 -4.49 -549.818902 2 1 iter: 22 11:30:13 -6.96 -4.29 -549.818475 2 1 iter: 23 11:31:13 -7.39 -4.63 -549.818565 2 1 iter: 24 11:32:13 -7.81 -4.51 -549.818367 2 1 Converged after 24 iterations. Dipole moment: (-72.275181, -46.392461, -0.752493) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.271222 Potential: -608.931473 External: +0.000000 XC: -409.440203 Entropy (-ST): -1.757679 Local: +26.160927 -------------------------- Free energy: -550.697207 Extrapolated: -549.818367 Dipole-layer corrected work functions: 5.685443, 7.968444 eV Fermi level: -6.82694 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.98643 0.55420 0 341 -6.91571 0.47228 0 342 -6.80143 0.29104 0 343 -6.78530 0.26492 1 340 -6.91055 0.46508 1 341 -6.84173 0.35794 1 342 -6.82995 0.33834 1 343 -6.79878 0.28671 No gap Forces in eV/Ang: 0 O 0.00003 0.01153 -0.31981 1 O -0.00208 -0.01398 0.51796 2 O -0.44993 -0.00000 -0.64796 3 O 0.45029 0.00017 -0.64851 4 O 0.02549 -0.03090 0.00628 5 O 0.00057 0.01220 0.51054 6 O -0.03635 0.00384 -0.06678 7 O 0.04085 0.00578 -0.05825 8 O -0.04042 -0.07486 0.01148 9 O 0.01893 -0.09310 -0.03801 10 O -0.03538 0.00803 0.01566 11 O 0.00770 0.03128 0.05490 12 O 0.01408 0.00517 0.01648 13 O -0.03212 -0.01297 0.01772 14 O 0.00046 -0.01055 -0.31861 15 O -0.00340 0.01112 0.52079 16 O -0.45330 0.00005 -0.66003 17 O 0.45165 -0.00046 -0.66121 18 O 0.02622 0.01228 -0.03120 19 O -0.00753 -0.01596 0.50054 20 O 0.00430 -0.04712 -0.09139 21 O 0.00324 -0.04469 -0.07321 22 O 0.04017 -0.00534 -0.07657 23 O -0.03640 0.00402 -0.02404 24 O 0.04199 0.00573 -0.02270 25 O -0.02261 -0.03810 -0.03830 26 O 0.06389 -0.03962 0.04926 27 O -0.09082 0.09153 -0.02510 28 O 0.06938 -0.03204 -0.02982 29 O 0.00151 -0.00177 -0.33570 30 O -0.00626 0.00136 0.47872 31 O -0.45274 -0.00014 -0.66044 32 O 0.45153 0.00017 -0.66137 33 O -0.02732 -0.02045 0.00402 34 O -0.01013 -0.00576 0.57663 35 O 0.00398 0.04970 -0.08952 36 O 0.00153 0.04598 -0.07502 37 O -0.03384 -0.00639 0.04734 38 O 0.01549 -0.04742 -0.03558 39 O 0.06364 0.08235 0.01103 40 O -0.01941 0.00023 -0.02053 41 O 0.07347 0.00144 -0.12392 42 O 0.05327 -0.00020 0.01278 43 O -0.00289 -0.05252 0.00481 44 O -0.00151 -0.01110 1.41479 45 O -0.00066 0.01013 1.41339 46 O -0.00028 -0.00070 1.48457 47 Ru -0.00082 -0.00680 1.62853 48 Ru 0.00256 0.00132 -2.38375 49 Ru 0.00472 -0.03250 0.38934 50 Ru 0.00570 -0.00657 -0.22731 51 Ru -0.02317 -0.00022 -0.00322 52 Ru 0.01835 0.03369 -0.01165 53 Ti -0.02739 -0.02558 0.01608 54 Ru 0.00455 0.01900 -0.02794 55 Ru -0.00090 0.00655 1.62809 56 Ru 0.00434 -0.06537 -2.42346 57 Ru 0.00995 0.04723 0.41055 58 Ru -0.00472 0.01310 -0.27023 59 Ru -0.00417 -0.01619 0.02634 60 Ru -0.00347 0.02146 -0.03091 61 Ru -0.04046 0.08581 0.02608 62 Ru 0.00078 0.00041 1.65080 63 Ru 0.00405 0.06383 -2.42375 64 Ru 0.01726 0.00264 -0.02158 65 Ru -0.00326 -0.00508 -0.27039 66 Ru 0.01821 -0.00361 -0.01473 67 Ru -0.00168 -0.00053 0.02227 68 Ru -0.05858 0.00847 -0.08059 69 O -0.14258 0.00321 0.02169 70 O 0.02768 0.02625 -0.00744 71 O 0.02064 -0.02560 -0.00456 72 O 0.02500 0.04634 0.02223 73 Ti -0.02587 0.02718 -0.03803 74 Ti -0.00362 -0.00124 -0.00996 75 O -0.10031 0.02658 0.08024 76 H -0.03537 -0.00944 -0.02000 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu 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 3.204013 0.014963 20.168599 ( 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 0.056979 -0.013188 23.426754 ( 0.0000, 0.0000, 0.0000) 9 O 3.200870 -0.018932 22.565771 ( 0.0000, 0.0000, 0.0000) 10 O 1.241499 1.553537 21.425219 ( 0.0000, 0.0000, 0.0000) 11 O 5.186052 1.550381 21.451291 ( 0.0000, 0.0000, 0.0000) 12 O 0.022907 0.020103 25.857199 ( 0.0000, 0.0000, 0.0000) 13 O 4.503124 1.552863 24.726494 ( 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 3.206398 3.096586 20.169657 ( 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 0.049370 3.111611 23.432518 ( 0.0000, 0.0000, 0.0000) 23 O 3.206447 3.136473 22.569815 ( 0.0000, 0.0000, 0.0000) 24 O 1.249884 4.673308 21.421057 ( 0.0000, 0.0000, 0.0000) 25 O 5.165862 4.675187 21.441472 ( 0.0000, 0.0000, 0.0000) 26 O 0.024995 3.065582 25.846411 ( 0.0000, 0.0000, 0.0000) 27 O 4.540106 4.656342 24.761607 ( 0.0000, 0.0000, 0.0000) 28 O 1.958714 4.698612 24.874826 ( 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 3.209233 6.220118 20.129235 ( 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 0.052252 6.202645 23.419853 ( 0.0000, 0.0000, 0.0000) 38 O 3.205508 6.218660 22.730027 ( 0.0000, 0.0000, 0.0000) 39 O 1.247459 7.753448 21.419049 ( 0.0000, 0.0000, 0.0000) 40 O 5.167946 7.759662 21.441109 ( 0.0000, 0.0000, 0.0000) 41 O 0.023643 6.212306 26.036555 ( 0.0000, 0.0000, 0.0000) 42 O 4.542431 7.746727 24.746952 ( 0.0000, 0.0000, 0.0000) 43 O 1.963709 7.726794 24.850591 ( 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 0.016980 -0.014220 21.446285 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211414 1.556743 21.453713 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.253979 -0.005152 25.154537 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.033838 1.538964 24.784027 ( 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 0.015183 3.119236 21.444717 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207789 4.721211 21.472800 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.056600 4.627624 24.739547 ( 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 0.008813 6.214878 21.450320 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207476 7.718538 21.468041 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.064653 7.779679 24.745545 ( 0.0000, 0.0000, 0.0000) 69 O 3.600383 6.210973 26.871607 ( 0.0000, 0.0000, 0.0000) 70 O 3.248371 3.075805 26.810668 ( 0.0000, 0.0000, 0.0000) 71 O 3.263241 -0.011852 26.797163 ( 0.0000, 0.0000, 0.0000) 72 O 1.964508 1.531485 24.757354 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.305291 6.202777 25.235198 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.228073 3.087387 25.168449 ( 0.0000, 0.0000, 0.0000) 75 O -0.192251 6.225127 27.435118 ( 0.0000, 0.0000, 0.0000) 76 H -1.205063 6.232144 27.473398 ( 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 11:34:24 -2.46 +inf -549.845461 3 1 iter: 2 11:35:25 -2.61 -2.69 -555.362026 3 1 iter: 3 11:36:25 -2.83 -1.74 -549.870553 3 1 iter: 4 11:37:25 -3.46 -2.87 -549.828274 3 1 iter: 5 11:38:26 -3.81 -3.25 -549.816762 3 1 iter: 6 11:39:26 -4.27 -3.48 -549.819603 3 1 iter: 7 11:40:26 -4.63 -3.44 -549.822079 3 1 iter: 8 11:41:26 -4.77 -3.42 -549.818820 2 1 iter: 9 11:42:26 -4.86 -3.76 -549.818185 2 1 iter: 10 11:43:26 -4.97 -3.71 -549.830078 2 1 iter: 11 11:44:27 -5.26 -3.30 -549.816977 3 1 iter: 12 11:45:27 -5.57 -3.82 -549.820520 3 1 iter: 13 11:46:29 -6.04 -3.97 -549.820653 2 1 iter: 14 11:47:32 -6.35 -3.86 -549.820079 2 1 iter: 15 11:48:32 -6.42 -4.05 -549.819033 2 1 iter: 16 11:49:32 -6.70 -4.36 -549.820178 2 1 iter: 17 11:50:33 -6.50 -4.05 -549.818123 2 1 iter: 18 11:51:33 -6.93 -4.27 -549.818931 2 1 iter: 19 11:52:33 -6.79 -4.48 -549.818690 2 1 iter: 20 11:53:34 -6.66 -4.43 -549.818619 2 1 iter: 21 11:54:34 -6.87 -4.59 -549.818575 2 1 iter: 22 11:55:34 -7.30 -4.64 -549.819159 2 1 iter: 23 11:56:34 -7.69 -4.61 -549.818732 2 1 Converged after 23 iterations. Dipole moment: (-71.768130, -46.233808, -0.759180) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.233498 Potential: -608.918554 External: +0.000000 XC: -409.414757 Entropy (-ST): -1.762825 Local: +26.162493 -------------------------- Free energy: -550.700144 Extrapolated: -549.818732 Dipole-layer corrected work functions: 5.686035, 7.989322 eV Fermi level: -6.83768 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.99669 0.55376 0 341 -6.92540 0.47083 0 342 -6.81078 0.28877 0 343 -6.79703 0.26650 1 340 -6.92191 0.46597 1 341 -6.85237 0.35777 1 342 -6.84042 0.33790 1 343 -6.80987 0.28728 No gap Forces in eV/Ang: 0 O 0.00020 0.01072 -0.32085 1 O -0.00246 -0.01409 0.51753 2 O -0.45022 -0.00001 -0.64851 3 O 0.45058 0.00014 -0.64901 4 O 0.02087 -0.03733 0.00690 5 O -0.00122 0.01107 0.51051 6 O -0.03356 0.00188 -0.07239 7 O 0.03852 0.00361 -0.06289 8 O -0.04675 -0.06068 0.01447 9 O 0.01431 -0.07092 -0.02776 10 O -0.08617 0.00927 0.02743 11 O 0.06653 0.03597 0.06362 12 O 0.01386 0.00273 0.01265 13 O -0.03713 -0.03734 0.02014 14 O 0.00039 -0.01064 -0.31956 15 O -0.00367 0.01229 0.51802 16 O -0.45356 -0.00019 -0.66013 17 O 0.45182 -0.00066 -0.66136 18 O 0.01483 0.03920 -0.01135 19 O -0.00568 -0.01948 0.50635 20 O 0.00241 -0.04492 -0.08970 21 O 0.00532 -0.04384 -0.07081 22 O 0.04918 -0.00487 -0.09824 23 O -0.03647 -0.01712 -0.03799 24 O 0.00985 0.00532 -0.01928 25 O 0.00274 -0.05280 -0.03233 26 O 0.05584 -0.02493 0.04616 27 O -0.05558 0.07449 -0.00796 28 O 0.05485 -0.03206 -0.03131 29 O 0.00145 -0.00246 -0.33566 30 O -0.00616 0.00099 0.47579 31 O -0.45302 0.00008 -0.66042 32 O 0.45169 0.00039 -0.66144 33 O -0.02548 -0.01683 -0.02211 34 O -0.01052 -0.00847 0.57990 35 O 0.00253 0.04743 -0.08971 36 O 0.00333 0.04518 -0.07401 37 O -0.02684 -0.02126 0.03188 38 O 0.00575 -0.01738 0.00304 39 O 0.07004 0.07584 0.01691 40 O -0.01682 0.01973 -0.02229 41 O 0.03005 -0.01421 0.01099 42 O 0.04569 -0.01380 0.02063 43 O 0.02846 -0.04199 0.00798 44 O -0.00151 -0.01026 1.41279 45 O -0.00074 0.00976 1.41181 46 O -0.00033 -0.00041 1.48102 47 Ru -0.00094 -0.00632 1.62920 48 Ru 0.00290 0.00119 -2.38762 49 Ru 0.00615 -0.02686 0.38669 50 Ru 0.00502 -0.00438 -0.22629 51 Ru -0.02885 0.00817 -0.00131 52 Ru 0.00484 0.01224 -0.01773 53 Ti -0.03978 -0.00107 0.00683 54 Ru 0.00512 0.01134 -0.02145 55 Ru -0.00098 0.00616 1.62903 56 Ru 0.00455 -0.06334 -2.42597 57 Ru 0.01076 0.03177 0.39867 58 Ru -0.00535 0.01462 -0.26884 59 Ru -0.02221 -0.01080 0.02129 60 Ru 0.00750 0.01345 -0.02773 61 Ru -0.02802 0.05376 -0.00226 62 Ru 0.00097 0.00025 1.65087 63 Ru 0.00421 0.06204 -2.42528 64 Ru 0.01738 0.00368 -0.01504 65 Ru -0.00316 -0.00665 -0.26838 66 Ru 0.03113 -0.00836 -0.02710 67 Ru 0.00486 -0.01987 0.01851 68 Ru -0.05288 0.05870 -0.11474 69 O -0.16174 0.01674 0.00920 70 O 0.02373 0.02821 -0.01939 71 O 0.01808 -0.03541 -0.00555 72 O 0.03361 0.04362 0.01927 73 Ti -0.06216 -0.00277 -0.03155 74 Ti -0.01160 -0.01246 -0.01834 75 O -0.00225 0.00506 0.00547 76 H -0.05234 -0.02387 -0.03585 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu 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 3.205139 0.014286 20.168439 ( 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 0.056940 -0.014968 23.427055 ( 0.0000, 0.0000, 0.0000) 9 O 3.201842 -0.021581 22.565105 ( 0.0000, 0.0000, 0.0000) 10 O 1.241995 1.552590 21.424014 ( 0.0000, 0.0000, 0.0000) 11 O 5.185438 1.550421 21.452038 ( 0.0000, 0.0000, 0.0000) 12 O 0.023793 0.019890 25.856539 ( 0.0000, 0.0000, 0.0000) 13 O 4.503051 1.553964 24.726735 ( 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 3.207062 3.094518 20.167950 ( 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 0.051428 3.112806 23.432227 ( 0.0000, 0.0000, 0.0000) 23 O 3.205841 3.136461 22.569910 ( 0.0000, 0.0000, 0.0000) 24 O 1.251382 4.672661 21.419997 ( 0.0000, 0.0000, 0.0000) 25 O 5.165505 4.674088 21.440085 ( 0.0000, 0.0000, 0.0000) 26 O 0.026810 3.065777 25.847449 ( 0.0000, 0.0000, 0.0000) 27 O 4.537312 4.659025 24.758957 ( 0.0000, 0.0000, 0.0000) 28 O 1.960110 4.698609 24.874424 ( 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 3.208543 6.219676 20.129432 ( 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 0.050867 6.203227 23.421218 ( 0.0000, 0.0000, 0.0000) 38 O 3.206197 6.215186 22.724584 ( 0.0000, 0.0000, 0.0000) 39 O 1.247994 7.755033 21.418830 ( 0.0000, 0.0000, 0.0000) 40 O 5.167905 7.758766 21.440406 ( 0.0000, 0.0000, 0.0000) 41 O 0.025486 6.212806 26.037472 ( 0.0000, 0.0000, 0.0000) 42 O 4.542438 7.747875 24.746823 ( 0.0000, 0.0000, 0.0000) 43 O 1.963578 7.725146 24.849906 ( 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 0.016702 -0.014547 21.445938 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.212476 1.556855 21.453679 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.254007 -0.005301 25.155209 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034487 1.540248 24.783055 ( 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 0.015871 3.118526 21.445243 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207882 4.719148 21.470325 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.055964 4.630541 24.741553 ( 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 0.008994 6.214281 21.450363 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207379 7.719371 21.466819 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.063785 7.779677 24.745139 ( 0.0000, 0.0000, 0.0000) 69 O 3.593297 6.208856 26.870881 ( 0.0000, 0.0000, 0.0000) 70 O 3.250076 3.075865 26.811453 ( 0.0000, 0.0000, 0.0000) 71 O 3.264097 -0.011952 26.797536 ( 0.0000, 0.0000, 0.0000) 72 O 1.965402 1.532675 24.758701 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.305090 6.204557 25.232010 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.229026 3.089171 25.169122 ( 0.0000, 0.0000, 0.0000) 75 O -0.204389 6.223196 27.435441 ( 0.0000, 0.0000, 0.0000) 76 H -1.218992 6.231206 27.464292 ( 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 11:58:44 -2.97 +inf -549.943252 3 1 iter: 2 11:59:45 -2.53 -2.61 -560.472261 3 1 iter: 3 12:00:45 -2.71 -1.60 -549.821979 3 1 iter: 4 12:01:46 -3.45 -3.10 -549.824260 3 1 iter: 5 12:02:46 -4.10 -3.40 -549.817928 3 1 iter: 6 12:03:46 -4.47 -3.51 -549.820743 3 1 iter: 7 12:04:46 -4.83 -3.76 -549.820916 2 1 iter: 8 12:05:46 -5.22 -3.85 -549.817561 2 1 iter: 9 12:06:46 -5.26 -3.51 -549.824062 2 1 iter: 10 12:07:47 -5.71 -3.58 -549.822169 2 1 iter: 11 12:08:47 -5.80 -3.82 -549.818895 3 1 iter: 12 12:09:47 -5.78 -3.79 -549.821192 3 1 iter: 13 12:10:47 -6.00 -4.09 -549.820785 2 1 iter: 14 12:11:47 -6.36 -4.19 -549.819687 2 1 iter: 15 12:12:47 -6.90 -4.33 -549.820442 2 1 iter: 16 12:13:47 -6.95 -4.35 -549.820203 2 1 iter: 17 12:14:47 -7.00 -4.54 -549.819754 2 1 iter: 18 12:15:47 -7.37 -4.56 -549.820078 2 1 iter: 19 12:16:47 -7.26 -4.61 -549.820093 2 1 iter: 20 12:17:47 -7.16 -4.79 -549.819723 2 1 iter: 21 12:18:47 -7.37 -4.54 -549.820054 2 1 iter: 22 12:19:47 -7.67 -4.85 -549.820079 2 1 Converged after 22 iterations. Dipole moment: (-71.739068, -45.741724, -0.763133) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.250900 Potential: -608.956219 External: +0.000000 XC: -409.397426 Entropy (-ST): -1.765812 Local: +26.165574 -------------------------- Free energy: -550.702985 Extrapolated: -549.820079 Dipole-layer corrected work functions: 5.686024, 8.001305 eV Fermi level: -6.84366 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.00256 0.55364 0 341 -6.93110 0.47043 0 342 -6.81602 0.28755 0 343 -6.80389 0.26790 1 340 -6.92795 0.46605 1 341 -6.85849 0.35799 1 342 -6.84644 0.33796 1 343 -6.81612 0.28771 No gap Forces in eV/Ang: 0 O 0.00044 0.00977 -0.32095 1 O -0.00294 -0.01417 0.51724 2 O -0.45006 -0.00002 -0.64876 3 O 0.45033 0.00009 -0.64926 4 O 0.01629 -0.03576 0.00406 5 O -0.00433 0.01183 0.50746 6 O -0.03141 -0.00021 -0.07695 7 O 0.03678 0.00120 -0.06598 8 O -0.04844 -0.03403 0.00565 9 O 0.00668 -0.03777 -0.01078 10 O -0.09555 0.00566 0.03907 11 O 0.09166 0.03264 0.07029 12 O 0.01519 0.01374 -0.00773 13 O -0.01676 -0.04831 0.01812 14 O 0.00045 -0.01077 -0.31966 15 O -0.00404 0.01343 0.51610 16 O -0.45348 -0.00006 -0.66015 17 O 0.45173 -0.00051 -0.66138 18 O 0.00457 0.05177 0.00932 19 O -0.00574 -0.02338 0.50800 20 O 0.00132 -0.04276 -0.08873 21 O 0.00623 -0.04316 -0.06974 22 O 0.04688 -0.00195 -0.08707 23 O -0.03225 -0.02939 -0.04501 24 O -0.01937 0.00565 -0.01698 25 O 0.02590 -0.04776 -0.02317 26 O 0.03674 -0.00546 0.02246 27 O 0.00966 0.04789 0.01074 28 O 0.01542 -0.02609 -0.03621 29 O 0.00120 -0.00252 -0.33548 30 O -0.00566 0.00054 0.47272 31 O -0.45301 -0.00004 -0.66027 32 O 0.45165 0.00030 -0.66138 33 O -0.02109 -0.01290 -0.04112 34 O -0.00759 -0.00967 0.58210 35 O 0.00185 0.04514 -0.09004 36 O 0.00439 0.04449 -0.07346 37 O -0.01532 -0.02636 0.00175 38 O -0.00306 0.01811 0.03694 39 O 0.04749 0.04292 0.01583 40 O -0.00810 0.02624 -0.01859 41 O 0.00224 -0.02417 0.05485 42 O 0.03460 -0.02229 0.01779 43 O 0.03214 -0.02328 0.00148 44 O -0.00144 -0.01048 1.41318 45 O -0.00092 0.01036 1.41292 46 O -0.00037 -0.00007 1.48021 47 Ru -0.00101 -0.00672 1.62920 48 Ru 0.00331 0.00065 -2.38642 49 Ru 0.00777 -0.02682 0.38536 50 Ru 0.00520 -0.00172 -0.22537 51 Ru -0.02345 0.01175 0.00217 52 Ru -0.01248 -0.01347 -0.00868 53 Ti -0.04610 0.01684 0.00001 54 Ru -0.00132 0.00677 0.00387 55 Ru -0.00103 0.00659 1.62907 56 Ru 0.00467 -0.06075 -2.42497 57 Ru 0.01186 0.02444 0.38596 58 Ru -0.00559 0.01467 -0.26685 59 Ru -0.02360 0.00232 0.01586 60 Ru 0.01354 -0.00470 -0.02271 61 Ru -0.01375 0.01191 -0.01720 62 Ru 0.00107 0.00021 1.65059 63 Ru 0.00424 0.06017 -2.42383 64 Ru 0.01574 0.00273 -0.01319 65 Ru -0.00358 -0.00783 -0.26678 66 Ru 0.03714 -0.00882 -0.02791 67 Ru 0.01076 -0.03790 0.01159 68 Ru -0.03038 0.07340 -0.09818 69 O -0.17428 0.02662 -0.02248 70 O 0.01749 0.02681 -0.02627 71 O 0.01483 -0.03710 -0.00441 72 O 0.02440 0.03099 0.00998 73 Ti -0.07682 -0.02272 -0.00644 74 Ti -0.01312 -0.01433 -0.02005 75 O 0.01255 0.00672 -0.02248 76 H -0.04487 -0.02499 -0.02395 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu 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 3.207246 0.012006 20.168218 ( 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 0.054838 -0.018783 23.427350 ( 0.0000, 0.0000, 0.0000) 9 O 3.203306 -0.026895 22.563883 ( 0.0000, 0.0000, 0.0000) 10 O 1.240208 1.551385 21.424147 ( 0.0000, 0.0000, 0.0000) 11 O 5.186411 1.551304 21.455443 ( 0.0000, 0.0000, 0.0000) 12 O 0.025651 0.020597 25.855126 ( 0.0000, 0.0000, 0.0000) 13 O 4.502447 1.553865 24.728325 ( 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 3.208156 3.092670 20.165580 ( 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 0.055502 3.114466 23.429511 ( 0.0000, 0.0000, 0.0000) 23 O 3.204022 3.135370 22.568660 ( 0.0000, 0.0000, 0.0000) 24 O 1.253022 4.672047 21.417688 ( 0.0000, 0.0000, 0.0000) 25 O 5.165455 4.671199 21.437032 ( 0.0000, 0.0000, 0.0000) 26 O 0.030609 3.066012 25.849679 ( 0.0000, 0.0000, 0.0000) 27 O 4.533457 4.664581 24.756289 ( 0.0000, 0.0000, 0.0000) 28 O 1.962100 4.697563 24.870962 ( 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 3.206919 6.218322 20.128910 ( 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 0.047800 6.203694 23.422766 ( 0.0000, 0.0000, 0.0000) 38 O 3.207050 6.210476 22.717943 ( 0.0000, 0.0000, 0.0000) 39 O 1.249865 7.758557 21.419078 ( 0.0000, 0.0000, 0.0000) 40 O 5.167659 7.757995 21.438953 ( 0.0000, 0.0000, 0.0000) 41 O 0.027398 6.213247 26.037806 ( 0.0000, 0.0000, 0.0000) 42 O 4.543306 7.748871 24.747893 ( 0.0000, 0.0000, 0.0000) 43 O 1.963292 7.722065 24.847987 ( 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 0.015626 -0.014800 21.445553 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.213567 1.556440 21.453248 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.251911 -0.005384 25.156120 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.035153 1.542784 24.781906 ( 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 0.016281 3.117723 21.446431 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208108 4.716041 21.466247 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.054471 4.634963 24.743799 ( 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 0.010060 6.213414 21.449370 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207538 7.719301 21.465704 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.061342 7.781741 24.741339 ( 0.0000, 0.0000, 0.0000) 69 O 3.574752 6.206570 26.870180 ( 0.0000, 0.0000, 0.0000) 70 O 3.252963 3.077426 26.811158 ( 0.0000, 0.0000, 0.0000) 71 O 3.265395 -0.013001 26.797863 ( 0.0000, 0.0000, 0.0000) 72 O 1.966963 1.535956 24.760437 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.302443 6.206654 25.227956 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.230160 3.091605 25.168786 ( 0.0000, 0.0000, 0.0000) 75 O -0.207248 6.221245 27.435923 ( 0.0000, 0.0000, 0.0000) 76 H -1.221462 6.230002 27.462337 ( 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 12:21:58 -2.69 +inf -549.832818 3 1 iter: 2 12:22:58 -3.38 -3.04 -550.030193 3 1 iter: 3 12:23:58 -3.63 -2.37 -549.945571 3 1 iter: 4 12:24:59 -4.09 -2.65 -549.821016 3 1 iter: 5 12:25:59 -4.69 -3.29 -549.826502 3 1 iter: 6 12:26:59 -4.88 -3.44 -549.821728 2 1 iter: 7 12:27:59 -4.99 -3.67 -549.822102 2 1 iter: 8 12:28:59 -5.08 -3.79 -549.820401 2 1 iter: 9 12:29:59 -5.24 -3.68 -549.824387 2 1 iter: 10 12:30:59 -5.41 -3.77 -549.820264 2 1 iter: 11 12:31:59 -5.66 -3.92 -549.823122 2 1 iter: 12 12:33:00 -6.06 -4.07 -549.821545 2 1 iter: 13 12:34:00 -6.36 -4.27 -549.822470 2 1 iter: 14 12:35:00 -6.59 -4.19 -549.821585 2 1 iter: 15 12:36:00 -6.79 -4.26 -549.821997 2 1 iter: 16 12:37:01 -6.93 -4.43 -549.821744 2 1 iter: 17 12:38:01 -7.05 -4.52 -549.822190 2 1 iter: 18 12:39:01 -7.05 -4.49 -549.821348 2 1 iter: 19 12:40:02 -7.11 -4.42 -549.822048 2 1 iter: 20 12:41:02 -7.31 -4.54 -549.821614 2 1 iter: 21 12:42:03 -7.52 -4.64 -549.821697 2 1 Converged after 21 iterations. Dipole moment: (-71.904235, -44.701077, -0.765581) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.489934 Potential: -609.185731 External: +0.000000 XC: -409.418798 Entropy (-ST): -1.770026 Local: +26.177912 -------------------------- Free energy: -550.706710 Extrapolated: -549.821697 Dipole-layer corrected work functions: 5.685937, 8.008644 eV Fermi level: -6.84729 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.00600 0.55347 0 341 -6.93404 0.46949 0 342 -6.81892 0.28636 0 343 -6.80833 0.26921 1 340 -6.93091 0.46511 1 341 -6.86237 0.35841 1 342 -6.85012 0.33804 1 343 -6.81981 0.28782 No gap Forces in eV/Ang: 0 O 0.00078 0.00894 -0.32122 1 O -0.00400 -0.01281 0.51656 2 O -0.45010 0.00002 -0.64852 3 O 0.45011 0.00009 -0.64904 4 O 0.00083 -0.00903 -0.00152 5 O -0.00927 0.01608 0.50050 6 O -0.02947 -0.00324 -0.07973 7 O 0.03580 -0.00271 -0.06616 8 O -0.03633 0.04793 -0.02297 9 O -0.00408 0.04526 0.01638 10 O -0.04615 -0.00214 0.04552 11 O 0.07462 0.01556 0.06202 12 O 0.02093 0.02963 -0.03847 13 O 0.02796 -0.04681 0.00819 14 O 0.00052 -0.01142 -0.31994 15 O -0.00472 0.01414 0.51358 16 O -0.45358 -0.00043 -0.65991 17 O 0.45187 -0.00084 -0.66108 18 O -0.01376 0.04680 0.04094 19 O -0.00764 -0.03082 0.51051 20 O 0.00062 -0.04044 -0.08841 21 O 0.00630 -0.04329 -0.06983 22 O 0.00708 0.01530 -0.00539 23 O -0.01634 -0.02960 -0.03696 24 O -0.04698 0.00199 -0.00675 25 O 0.04167 -0.00851 0.00750 26 O -0.00559 0.03566 -0.03523 27 O 0.11435 -0.00481 0.03120 28 O -0.06191 -0.01209 -0.04075 29 O 0.00079 -0.00185 -0.33451 30 O -0.00447 -0.00040 0.46864 31 O -0.45325 0.00027 -0.65971 32 O 0.45192 0.00067 -0.66097 33 O -0.00579 0.00225 -0.04909 34 O -0.00131 -0.00777 0.57802 35 O 0.00131 0.04185 -0.09096 36 O 0.00555 0.04405 -0.07313 37 O 0.01449 -0.01667 -0.06491 38 O 0.00159 0.07186 0.07917 39 O -0.01492 -0.03790 0.00571 40 O 0.00734 0.01920 -0.00608 41 O -0.01054 -0.00895 0.06910 42 O -0.00522 -0.02919 0.00744 43 O 0.00555 0.03276 -0.00928 44 O -0.00128 -0.00945 1.41325 45 O -0.00126 0.01020 1.41421 46 O -0.00040 0.00027 1.47996 47 Ru -0.00111 -0.00607 1.63075 48 Ru 0.00404 -0.00036 -2.38728 49 Ru 0.01109 -0.02946 0.38428 50 Ru 0.00588 0.00347 -0.22571 51 Ru -0.00550 -0.00142 0.00319 52 Ru -0.03583 -0.05880 0.00013 53 Ti -0.04671 0.03178 -0.00760 54 Ru -0.01047 0.01370 0.03327 55 Ru -0.00109 0.00618 1.63036 56 Ru 0.00475 -0.05873 -2.42400 57 Ru 0.01399 0.01611 0.36600 58 Ru -0.00574 0.01095 -0.26752 59 Ru -0.00600 0.02692 -0.00561 60 Ru 0.02134 -0.02688 -0.01525 61 Ru 0.01056 -0.05604 -0.02810 62 Ru 0.00119 0.00001 1.65158 63 Ru 0.00422 0.05932 -2.42240 64 Ru 0.01182 0.00072 -0.01824 65 Ru -0.00499 -0.00741 -0.26750 66 Ru 0.02973 0.00305 -0.01552 67 Ru 0.02193 -0.06586 -0.01229 68 Ru 0.01941 0.05507 -0.02803 69 O -0.04546 0.04180 -0.06243 70 O -0.00302 0.02123 -0.02151 71 O 0.00433 -0.03067 0.00239 72 O -0.00667 -0.00666 -0.01070 73 Ti -0.09145 -0.04569 0.01823 74 Ti -0.00389 -0.01274 -0.01867 75 O -0.01393 0.01283 -0.04047 76 H -0.02742 -0.02518 -0.01527 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu 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 3.207512 0.011908 20.168680 ( 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 0.053737 -0.018859 23.427206 ( 0.0000, 0.0000, 0.0000) 9 O 3.203005 -0.026616 22.563584 ( 0.0000, 0.0000, 0.0000) 10 O 1.238805 1.552234 21.425461 ( 0.0000, 0.0000, 0.0000) 11 O 5.188197 1.552405 21.457757 ( 0.0000, 0.0000, 0.0000) 12 O 0.025653 0.020673 25.854946 ( 0.0000, 0.0000, 0.0000) 13 O 4.502239 1.552144 24.728875 ( 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 3.208288 3.094647 20.166533 ( 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 0.056039 3.114045 23.428659 ( 0.0000, 0.0000, 0.0000) 23 O 3.203345 3.136011 22.567191 ( 0.0000, 0.0000, 0.0000) 24 O 1.252265 4.673290 21.417385 ( 0.0000, 0.0000, 0.0000) 25 O 5.165878 4.671524 21.436962 ( 0.0000, 0.0000, 0.0000) 26 O 0.030734 3.065764 25.849578 ( 0.0000, 0.0000, 0.0000) 27 O 4.534812 4.664587 24.757286 ( 0.0000, 0.0000, 0.0000) 28 O 1.961733 4.696263 24.870373 ( 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 3.206545 6.218726 20.127875 ( 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 0.047859 6.202881 23.421993 ( 0.0000, 0.0000, 0.0000) 38 O 3.206613 6.212245 22.723148 ( 0.0000, 0.0000, 0.0000) 39 O 1.250119 7.758854 21.419577 ( 0.0000, 0.0000, 0.0000) 40 O 5.167579 7.758869 21.439361 ( 0.0000, 0.0000, 0.0000) 41 O 0.029000 6.212538 26.038187 ( 0.0000, 0.0000, 0.0000) 42 O 4.543826 7.747054 24.747828 ( 0.0000, 0.0000, 0.0000) 43 O 1.963767 7.721957 24.848331 ( 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 0.015409 -0.014298 21.445968 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.213199 1.556416 21.452926 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.250729 -0.005793 25.155938 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034652 1.542374 24.782412 ( 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 0.016057 3.118757 21.446701 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208249 4.718123 21.466986 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.054318 4.633836 24.743140 ( 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 0.010486 6.214041 21.448650 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207779 7.717584 21.466968 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.061162 7.782155 24.739683 ( 0.0000, 0.0000, 0.0000) 69 O 3.578324 6.208800 26.869709 ( 0.0000, 0.0000, 0.0000) 70 O 3.252667 3.078242 26.810386 ( 0.0000, 0.0000, 0.0000) 71 O 3.265953 -0.013536 26.797685 ( 0.0000, 0.0000, 0.0000) 72 O 1.966882 1.535561 24.760659 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.301109 6.204980 25.228801 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.229318 3.090394 25.168078 ( 0.0000, 0.0000, 0.0000) 75 O -0.210699 6.222611 27.435527 ( 0.0000, 0.0000, 0.0000) 76 H -1.225818 6.229172 27.459055 ( 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 12:44:14 -3.39 +inf -549.914797 3 1 iter: 2 12:45:14 -2.75 -2.73 -556.149622 3 1 iter: 3 12:46:14 -2.91 -1.70 -549.837715 3 1 iter: 4 12:47:15 -3.54 -2.89 -549.827988 3 1 iter: 5 12:48:15 -4.32 -3.37 -549.824942 3 1 iter: 6 12:49:15 -4.69 -3.63 -549.826573 2 1 iter: 7 12:50:15 -5.18 -3.91 -549.825233 2 1 iter: 8 12:51:15 -5.40 -3.91 -549.825653 2 1 iter: 9 12:52:16 -5.79 -4.11 -549.825572 2 1 iter: 10 12:53:16 -5.93 -4.09 -549.826586 2 1 iter: 11 12:54:16 -6.02 -4.11 -549.824293 2 1 iter: 12 12:55:16 -6.21 -4.12 -549.826158 2 1 iter: 13 12:56:16 -6.67 -4.21 -549.825449 2 1 iter: 14 12:57:16 -7.11 -4.63 -549.825725 2 1 iter: 15 12:58:16 -7.33 -4.51 -549.825464 2 1 iter: 16 12:59:16 -7.29 -4.74 -549.825633 2 1 iter: 17 13:00:17 -7.49 -4.78 -549.825357 2 1 Converged after 17 iterations. Dipole moment: (-71.872617, -44.689339, -0.766400) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.425954 Potential: -609.127565 External: +0.000000 XC: -409.413548 Entropy (-ST): -1.766637 Local: +26.173121 -------------------------- Free energy: -550.708675 Extrapolated: -549.825357 Dipole-layer corrected work functions: 5.685896, 8.011088 eV Fermi level: -6.84849 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.00753 0.55378 0 341 -6.93573 0.47016 0 342 -6.82086 0.28758 0 343 -6.80833 0.26728 1 340 -6.93180 0.46467 1 341 -6.86375 0.35872 1 342 -6.85143 0.33823 1 343 -6.82040 0.28682 No gap Forces in eV/Ang: 0 O 0.00084 0.00922 -0.32110 1 O -0.00412 -0.01307 0.51746 2 O -0.45046 -0.00006 -0.64838 3 O 0.45040 0.00002 -0.64898 4 O 0.00235 -0.01447 -0.00140 5 O -0.00984 0.01926 0.50489 6 O -0.03122 -0.00211 -0.07727 7 O 0.03783 -0.00158 -0.06282 8 O -0.02740 0.03441 -0.02005 9 O -0.00144 0.02118 0.01164 10 O -0.01934 -0.00480 0.03591 11 O 0.02343 0.00977 0.04299 12 O 0.02615 0.01888 -0.03504 13 O 0.02642 -0.02294 0.00574 14 O 0.00068 -0.01077 -0.31952 15 O -0.00480 0.01390 0.51501 16 O -0.45386 -0.00016 -0.66026 17 O 0.45216 -0.00060 -0.66140 18 O -0.01192 0.03245 0.02902 19 O -0.00826 -0.02927 0.50814 20 O 0.00235 -0.04112 -0.09028 21 O 0.00441 -0.04459 -0.07203 22 O -0.00081 0.00843 0.00834 23 O -0.01301 -0.02836 -0.02792 24 O -0.01736 -0.00547 -0.00601 25 O 0.02486 -0.00338 0.00538 26 O -0.00610 0.02679 -0.02972 27 O 0.07748 -0.00931 0.02231 28 O -0.03564 -0.00257 -0.04514 29 O 0.00058 -0.00086 -0.33451 30 O -0.00416 -0.00044 0.46914 31 O -0.45357 0.00012 -0.66010 32 O 0.45227 0.00054 -0.66135 33 O -0.00321 -0.00527 -0.03090 34 O -0.00144 -0.00303 0.57558 35 O 0.00286 0.04337 -0.09194 36 O 0.00403 0.04616 -0.07425 37 O 0.01618 -0.00628 -0.04824 38 O 0.00015 0.04090 0.04222 39 O -0.00859 -0.02970 -0.00015 40 O 0.00173 0.00408 -0.01407 41 O -0.01554 -0.01433 0.05638 42 O -0.00273 -0.01759 0.01594 43 O -0.00572 0.02187 -0.01443 44 O -0.00125 -0.01004 1.41340 45 O -0.00126 0.01014 1.41401 46 O -0.00050 0.00028 1.48191 47 Ru -0.00112 -0.00641 1.63064 48 Ru 0.00418 -0.00036 -2.38783 49 Ru 0.01206 -0.03369 0.38742 50 Ru 0.00634 0.00233 -0.22502 51 Ru 0.00546 -0.01059 -0.00147 52 Ru -0.02533 -0.04396 -0.00103 53 Ti -0.03869 0.01738 -0.00339 54 Ru -0.00851 0.01590 0.02177 55 Ru -0.00110 0.00639 1.62999 56 Ru 0.00475 -0.06026 -2.42511 57 Ru 0.01431 0.02373 0.37320 58 Ru -0.00564 0.00835 -0.26915 59 Ru 0.00299 0.02237 -0.00697 60 Ru 0.01505 0.00371 0.00205 61 Ru 0.01203 -0.02927 -0.02295 62 Ru 0.00121 0.00021 1.65195 63 Ru 0.00421 0.06087 -2.42436 64 Ru 0.01031 0.00262 -0.03216 65 Ru -0.00552 -0.00659 -0.26860 66 Ru 0.01236 0.00838 -0.00878 67 Ru 0.01818 -0.05180 -0.00673 68 Ru 0.01655 0.01966 0.00031 69 O -0.10226 0.02941 -0.03859 70 O 0.00313 0.02318 -0.01668 71 O 0.00248 -0.02796 0.00484 72 O -0.00627 -0.00504 -0.01347 73 Ti -0.08315 -0.03212 -0.00725 74 Ti 0.00562 -0.01017 -0.01689 75 O -0.02058 0.01304 -0.04751 76 H -0.01837 -0.02198 -0.01678 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu O Ru O O O Ru 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 3.209265 0.010506 20.169361 ( 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 0.050975 -0.019524 23.426792 ( 0.0000, 0.0000, 0.0000) 9 O 3.203180 -0.027865 22.562945 ( 0.0000, 0.0000, 0.0000) 10 O 1.236167 1.552644 21.427759 ( 0.0000, 0.0000, 0.0000) 11 O 5.192321 1.554834 21.464370 ( 0.0000, 0.0000, 0.0000) 12 O 0.027221 0.021000 25.852580 ( 0.0000, 0.0000, 0.0000) 13 O 4.502527 1.549370 24.730726 ( 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 3.208763 3.096868 20.167541 ( 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 0.059097 3.114877 23.427150 ( 0.0000, 0.0000, 0.0000) 23 O 3.201392 3.136112 22.563678 ( 0.0000, 0.0000, 0.0000) 24 O 1.251459 4.675098 21.415321 ( 0.0000, 0.0000, 0.0000) 25 O 5.167149 4.670879 21.435461 ( 0.0000, 0.0000, 0.0000) 26 O 0.032179 3.066656 25.849840 ( 0.0000, 0.0000, 0.0000) 27 O 4.537268 4.666846 24.757301 ( 0.0000, 0.0000, 0.0000) 28 O 1.960956 4.693951 24.867105 ( 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 3.205161 6.218933 20.124923 ( 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 0.046696 6.201801 23.420254 ( 0.0000, 0.0000, 0.0000) 38 O 3.206198 6.213219 22.728216 ( 0.0000, 0.0000, 0.0000) 39 O 1.250492 7.759810 21.420273 ( 0.0000, 0.0000, 0.0000) 40 O 5.167584 7.760087 21.439320 ( 0.0000, 0.0000, 0.0000) 41 O 0.032946 6.211084 26.041726 ( 0.0000, 0.0000, 0.0000) 42 O 4.544099 7.744140 24.748051 ( 0.0000, 0.0000, 0.0000) 43 O 1.964496 7.720668 24.847238 ( 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 0.014988 -0.013758 21.446622 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.213041 1.554861 21.452414 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.247350 -0.005902 25.156138 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034159 1.543487 24.783076 ( 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 0.016460 3.120734 21.447559 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208983 4.719709 21.465701 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.053905 4.633683 24.742921 ( 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 0.011483 6.214805 21.446988 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208451 7.713493 21.467929 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.060213 7.783613 24.735961 ( 0.0000, 0.0000, 0.0000) 69 O 3.573427 6.211510 26.867306 ( 0.0000, 0.0000, 0.0000) 70 O 3.253983 3.080619 26.809004 ( 0.0000, 0.0000, 0.0000) 71 O 3.267913 -0.014946 26.797865 ( 0.0000, 0.0000, 0.0000) 72 O 1.967517 1.535963 24.762115 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.296036 6.202311 25.227051 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.229037 3.089804 25.166792 ( 0.0000, 0.0000, 0.0000) 75 O -0.227564 6.223507 27.434320 ( 0.0000, 0.0000, 0.0000) 76 H -1.244673 6.226222 27.445492 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:02:27 -2.68 +inf -550.045644 3 1 iter: 2 13:03:28 -2.26 -2.50 -566.851638 4 1 iter: 3 13:04:29 -2.48 -1.53 -549.927189 4 1 iter: 4 13:05:29 -3.02 -2.53 -549.837503 3 1 iter: 5 13:06:29 -3.80 -3.05 -549.829047 3 1 iter: 6 13:07:30 -4.10 -3.25 -549.832456 2 1 iter: 7 13:08:30 -4.65 -3.58 -549.829412 2 1 iter: 8 13:09:31 -4.75 -3.50 -549.830673 2 1 iter: 9 13:10:31 -4.95 -3.76 -549.831533 2 1 iter: 10 13:11:31 -5.09 -3.72 -549.833401 3 1 iter: 11 13:12:33 -5.29 -3.73 -549.828762 3 1 iter: 12 13:13:33 -5.54 -3.88 -549.832345 2 1 iter: 13 13:14:33 -6.00 -3.89 -549.829959 2 1 iter: 14 13:15:34 -6.31 -4.05 -549.831603 2 1 iter: 15 13:16:34 -6.49 -4.04 -549.830554 2 1 iter: 16 13:17:34 -6.34 -4.35 -549.831341 2 1 iter: 17 13:18:34 -6.44 -4.25 -549.829884 2 1 iter: 18 13:19:34 -6.75 -4.28 -549.830402 2 1 iter: 19 13:20:35 -6.74 -4.42 -549.830502 2 1 iter: 20 13:21:35 -6.94 -4.74 -549.830518 2 1 iter: 21 13:22:36 -7.13 -4.76 -549.830443 2 1 iter: 22 13:23:36 -7.38 -4.73 -549.830911 2 1 iter: 23 13:24:37 -8.01 -4.68 -549.830689 2 1 Converged after 23 iterations. Dipole moment: (-71.887239, -44.355003, -0.769691) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.697155 Potential: -609.357040 External: +0.000000 XC: -409.465539 Entropy (-ST): -1.761372 Local: +26.175421 -------------------------- Free energy: -550.711375 Extrapolated: -549.830689 Dipole-layer corrected work functions: 5.685650, 8.020828 eV Fermi level: -6.85324 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.01279 0.55426 0 341 -6.94130 0.47130 0 342 -6.82677 0.28947 0 343 -6.81147 0.26472 1 340 -6.93559 0.46333 1 341 -6.86909 0.35969 1 342 -6.85643 0.33865 1 343 -6.82432 0.28546 No gap Forces in eV/Ang: 0 O 0.00100 0.01025 -0.32024 1 O -0.00509 -0.01273 0.51848 2 O -0.44988 -0.00003 -0.64793 3 O 0.44960 0.00003 -0.64870 4 O -0.00768 -0.00944 -0.00598 5 O -0.01182 0.02519 0.50541 6 O -0.03284 -0.00150 -0.07512 7 O 0.04053 -0.00182 -0.05813 8 O -0.00469 0.04992 -0.01809 9 O -0.00095 0.01036 0.00918 10 O 0.03102 -0.00669 0.03164 11 O -0.07254 -0.01728 -0.03189 12 O 0.03046 0.01325 -0.03037 13 O 0.02756 0.00664 0.00092 14 O 0.00081 -0.00981 -0.31848 15 O -0.00508 0.01358 0.51625 16 O -0.45323 0.00016 -0.66056 17 O 0.45152 -0.00031 -0.66162 18 O -0.01168 0.00722 0.01739 19 O -0.01085 -0.02808 0.50599 20 O 0.00438 -0.04316 -0.09111 21 O 0.00192 -0.04739 -0.07366 22 O -0.02922 0.00790 0.04985 23 O -0.00315 -0.01820 -0.00883 24 O 0.02148 -0.01407 0.00370 25 O -0.00156 0.01608 0.01622 26 O -0.01451 0.02158 -0.02131 27 O 0.03753 -0.02644 0.02341 28 O 0.00020 0.01658 -0.04884 29 O 0.00026 0.00031 -0.33528 30 O -0.00282 -0.00106 0.46740 31 O -0.45296 -0.00016 -0.66032 32 O 0.45166 0.00029 -0.66167 33 O 0.00984 -0.01607 0.00568 34 O 0.00112 0.00375 0.56831 35 O 0.00572 0.04480 -0.09441 36 O 0.00173 0.04915 -0.07581 37 O 0.03378 0.01959 -0.04080 38 O 0.00337 0.01602 0.01925 39 O -0.00598 -0.04230 -0.01131 40 O -0.00463 -0.01612 -0.01581 41 O -0.03566 -0.00034 0.04118 42 O 0.01002 -0.00037 0.02266 43 O -0.03591 0.03704 -0.01705 44 O -0.00109 -0.01064 1.41339 45 O -0.00144 0.01032 1.41360 46 O -0.00065 0.00006 1.48394 47 Ru -0.00116 -0.00681 1.62944 48 Ru 0.00474 -0.00001 -2.38644 49 Ru 0.01597 -0.04101 0.38855 50 Ru 0.00676 0.00195 -0.22598 51 Ru 0.01505 -0.01232 0.00460 52 Ru -0.01592 -0.01664 0.00933 53 Ti -0.01502 -0.00565 0.00757 54 Ru -0.00989 0.00456 0.00368 55 Ru -0.00116 0.00700 1.62866 56 Ru 0.00481 -0.06219 -2.42544 57 Ru 0.01544 0.03549 0.37318 58 Ru -0.00531 0.00200 -0.27129 59 Ru 0.01890 -0.00150 -0.00518 60 Ru 0.00350 0.00247 0.01378 61 Ru 0.00040 0.00292 -0.01434 62 Ru 0.00132 0.00010 1.65145 63 Ru 0.00428 0.06254 -2.42549 64 Ru 0.00426 0.00576 -0.06358 65 Ru -0.00703 -0.00387 -0.27205 66 Ru -0.00516 0.00705 0.00733 67 Ru 0.01196 -0.00653 -0.00025 68 Ru -0.01091 -0.04534 0.05690 69 O -0.08079 0.00716 0.01725 70 O -0.00288 0.02871 -0.02559 71 O -0.00540 -0.01953 0.00245 72 O -0.00730 -0.00429 -0.02113 73 Ti -0.04481 0.00479 -0.06387 74 Ti 0.01397 -0.01627 -0.00274 75 O -0.01740 0.01798 -0.07416 76 H -0.01094 -0.01475 -0.01622 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209636 0.009793 20.169131 ( 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 0.050436 -0.018369 23.426271 ( 0.0000, 0.0000, 0.0000) 9 O 3.203470 -0.027634 22.563255 ( 0.0000, 0.0000, 0.0000) 10 O 1.235877 1.552065 21.428508 ( 0.0000, 0.0000, 0.0000) 11 O 5.192979 1.554918 21.465429 ( 0.0000, 0.0000, 0.0000) 12 O 0.028445 0.021507 25.850952 ( 0.0000, 0.0000, 0.0000) 13 O 4.503554 1.549154 24.730808 ( 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 3.208565 3.097227 20.168011 ( 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 0.059982 3.115693 23.427739 ( 0.0000, 0.0000, 0.0000) 23 O 3.200812 3.134913 22.562839 ( 0.0000, 0.0000, 0.0000) 24 O 1.251330 4.674666 21.414726 ( 0.0000, 0.0000, 0.0000) 25 O 5.168050 4.670325 21.435309 ( 0.0000, 0.0000, 0.0000) 26 O 0.032409 3.068004 25.849227 ( 0.0000, 0.0000, 0.0000) 27 O 4.539241 4.667472 24.756866 ( 0.0000, 0.0000, 0.0000) 28 O 1.960364 4.694185 24.866124 ( 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 3.204986 6.218519 20.123867 ( 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 0.047230 6.201859 23.418962 ( 0.0000, 0.0000, 0.0000) 38 O 3.206500 6.213614 22.727173 ( 0.0000, 0.0000, 0.0000) 39 O 1.250336 7.758885 21.420083 ( 0.0000, 0.0000, 0.0000) 40 O 5.167864 7.760100 21.438632 ( 0.0000, 0.0000, 0.0000) 41 O 0.033291 6.210698 26.045386 ( 0.0000, 0.0000, 0.0000) 42 O 4.544075 7.743846 24.748137 ( 0.0000, 0.0000, 0.0000) 43 O 1.964640 7.721226 24.846725 ( 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 0.015151 -0.014040 21.446738 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.212651 1.553331 21.452589 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.246607 -0.005059 25.156471 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034232 1.544381 24.783251 ( 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 0.016994 3.120924 21.447635 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.209628 4.718203 21.464468 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.053970 4.634095 24.742884 ( 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 0.012017 6.214654 21.446799 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.209078 7.712457 21.467053 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.060089 7.783903 24.736193 ( 0.0000, 0.0000, 0.0000) 69 O 3.568846 6.211486 26.865626 ( 0.0000, 0.0000, 0.0000) 70 O 3.254773 3.081190 26.808712 ( 0.0000, 0.0000, 0.0000) 71 O 3.268543 -0.015840 26.798179 ( 0.0000, 0.0000, 0.0000) 72 O 1.967998 1.536118 24.762495 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.293318 6.201896 25.224171 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.229616 3.090068 25.167026 ( 0.0000, 0.0000, 0.0000) 75 O -0.242724 6.222688 27.432955 ( 0.0000, 0.0000, 0.0000) 76 H -1.261541 6.224491 27.434404 ( 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 13:26:48 -3.01 +inf -549.868773 3 1 iter: 2 13:27:48 -3.16 -2.98 -551.483498 4 1 iter: 3 13:28:49 -3.34 -1.96 -549.860470 3 1 iter: 4 13:29:49 -3.95 -2.91 -549.834842 3 1 iter: 5 13:30:49 -4.60 -3.67 -549.831442 2 1 iter: 6 13:31:50 -4.88 -3.74 -549.832732 2 1 iter: 7 13:32:50 -5.15 -3.84 -549.830019 2 1 iter: 8 13:33:50 -5.30 -3.75 -549.833271 2 1 iter: 9 13:34:50 -5.49 -3.89 -549.831875 3 1 iter: 10 13:35:50 -5.47 -3.77 -549.834157 3 1 iter: 11 13:36:51 -5.71 -3.86 -549.830158 2 1 iter: 12 13:37:51 -6.10 -3.92 -549.832193 2 1 iter: 13 13:38:51 -6.55 -4.29 -549.832047 2 1 iter: 14 13:39:51 -6.84 -4.38 -549.831539 2 1 iter: 15 13:40:52 -6.91 -4.50 -549.831574 2 1 iter: 16 13:41:52 -7.11 -4.51 -549.832081 2 1 iter: 17 13:42:53 -7.20 -4.52 -549.831461 2 1 iter: 18 13:43:53 -7.38 -4.64 -549.831664 2 1 iter: 19 13:44:53 -7.23 -4.82 -549.831975 2 1 iter: 20 13:45:53 -7.15 -4.63 -549.831543 2 1 iter: 21 13:46:53 -7.37 -4.74 -549.831770 2 1 iter: 22 13:47:54 -7.78 -4.93 -549.831880 2 1 Converged after 22 iterations. Dipole moment: (-71.920194, -44.412927, -0.771328) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.964146 Potential: -609.574659 External: +0.000000 XC: -409.524286 Entropy (-ST): -1.760414 Local: +26.183125 -------------------------- Free energy: -550.712087 Extrapolated: -549.831880 Dipole-layer corrected work functions: 5.685562, 8.025705 eV Fermi level: -6.85563 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.01532 0.55439 0 341 -6.94383 0.47149 0 342 -6.82936 0.28979 0 343 -6.81406 0.26503 1 340 -6.93814 0.46354 1 341 -6.87159 0.35987 1 342 -6.85886 0.33870 1 343 -6.82684 0.28568 No gap Forces in eV/Ang: 0 O 0.00106 0.01071 -0.32031 1 O -0.00530 -0.01260 0.51750 2 O -0.45008 -0.00004 -0.64772 3 O 0.44972 0.00001 -0.64853 4 O -0.01199 -0.00796 -0.00466 5 O -0.01120 0.02517 0.50700 6 O -0.03318 -0.00112 -0.07319 7 O 0.04128 -0.00171 -0.05560 8 O 0.00454 0.03471 -0.00395 9 O -0.00401 -0.01200 0.00492 10 O 0.03985 -0.00649 0.02555 11 O -0.09038 -0.01993 -0.04737 12 O 0.02909 0.00203 -0.01212 13 O 0.00670 0.01393 0.00303 14 O 0.00087 -0.00999 -0.31857 15 O -0.00500 0.01352 0.51575 16 O -0.45330 0.00017 -0.66045 17 O 0.45160 -0.00034 -0.66146 18 O -0.00811 -0.01471 0.00463 19 O -0.01003 -0.03047 0.50662 20 O 0.00494 -0.04425 -0.09173 21 O 0.00129 -0.04862 -0.07498 22 O -0.03027 -0.00269 0.04687 23 O 0.00323 -0.01136 0.00428 24 O 0.03920 -0.00943 0.00635 25 O -0.01699 0.02139 0.01684 26 O -0.01126 0.00865 -0.00131 27 O -0.01466 -0.02313 0.02585 28 O 0.02875 0.01509 -0.04888 29 O -0.00001 -0.00013 -0.33547 30 O -0.00247 -0.00080 0.46622 31 O -0.45298 -0.00016 -0.66023 32 O 0.45167 0.00031 -0.66158 33 O 0.01454 -0.02148 0.02963 34 O 0.00088 0.00326 0.56600 35 O 0.00654 0.04454 -0.09496 36 O 0.00113 0.04946 -0.07640 37 O 0.03336 0.02627 -0.01545 38 O 0.00118 -0.00251 0.01899 39 O 0.01047 -0.02738 -0.01086 40 O -0.00712 -0.02269 -0.01167 41 O -0.00474 0.00819 -0.00186 42 O 0.00912 -0.00188 0.02287 43 O -0.03848 0.03118 -0.01701 44 O -0.00102 -0.01032 1.41369 45 O -0.00149 0.01001 1.41364 46 O -0.00070 -0.00002 1.48449 47 Ru -0.00112 -0.00678 1.62923 48 Ru 0.00487 0.00014 -2.38639 49 Ru 0.01697 -0.04177 0.38539 50 Ru 0.00637 0.00147 -0.22583 51 Ru 0.01191 -0.00811 0.00538 52 Ru -0.00427 0.00342 0.00209 53 Ti -0.00422 -0.02043 0.00669 54 Ru -0.00361 0.00323 -0.01530 55 Ru -0.00116 0.00699 1.62854 56 Ru 0.00484 -0.06264 -2.42503 57 Ru 0.01511 0.03698 0.37397 58 Ru -0.00550 0.00284 -0.27245 59 Ru 0.01512 -0.01461 -0.00129 60 Ru -0.00107 0.01810 0.02225 61 Ru -0.00666 0.02673 -0.01112 62 Ru 0.00137 0.00003 1.65121 63 Ru 0.00427 0.06262 -2.42541 64 Ru 0.00300 0.00623 -0.07407 65 Ru -0.00782 -0.00385 -0.27277 66 Ru -0.01152 0.00496 0.00489 67 Ru 0.00582 0.00869 0.00833 68 Ru -0.02889 -0.05982 0.05130 69 O -0.09188 0.00104 0.01257 70 O -0.00314 0.02857 -0.01579 71 O -0.00751 -0.01065 0.00117 72 O -0.00476 0.00377 -0.02126 73 Ti -0.01854 0.02038 -0.07644 74 Ti 0.01780 -0.01711 -0.01897 75 O 0.01482 0.02974 -0.03950 76 H 0.01383 -0.01392 -0.00981 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209508 0.009035 20.168595 ( 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 0.049811 -0.016658 23.425527 ( 0.0000, 0.0000, 0.0000) 9 O 3.203911 -0.027747 22.563704 ( 0.0000, 0.0000, 0.0000) 10 O 1.236151 1.551024 21.429600 ( 0.0000, 0.0000, 0.0000) 11 O 5.191368 1.554213 21.464701 ( 0.0000, 0.0000, 0.0000) 12 O 0.030324 0.022605 25.849675 ( 0.0000, 0.0000, 0.0000) 13 O 4.504593 1.549406 24.730758 ( 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 3.208056 3.096934 20.168286 ( 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 0.059391 3.116566 23.429143 ( 0.0000, 0.0000, 0.0000) 23 O 3.200262 3.133279 22.562673 ( 0.0000, 0.0000, 0.0000) 24 O 1.251857 4.673427 21.414706 ( 0.0000, 0.0000, 0.0000) 25 O 5.168655 4.670050 21.435533 ( 0.0000, 0.0000, 0.0000) 26 O 0.032655 3.069374 25.848581 ( 0.0000, 0.0000, 0.0000) 27 O 4.540719 4.667670 24.757306 ( 0.0000, 0.0000, 0.0000) 28 O 1.959850 4.694973 24.863546 ( 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 3.205036 6.217523 20.123676 ( 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 0.048215 6.202707 23.417620 ( 0.0000, 0.0000, 0.0000) 38 O 3.207276 6.213653 22.725111 ( 0.0000, 0.0000, 0.0000) 39 O 1.250303 7.757408 21.419578 ( 0.0000, 0.0000, 0.0000) 40 O 5.168113 7.759178 21.437213 ( 0.0000, 0.0000, 0.0000) 41 O 0.031681 6.211123 26.046765 ( 0.0000, 0.0000, 0.0000) 42 O 4.544041 7.744582 24.749382 ( 0.0000, 0.0000, 0.0000) 43 O 1.963514 7.722614 24.845764 ( 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 0.015151 -0.014688 21.446602 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211748 1.551756 21.452840 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.245548 -0.004298 25.156807 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034261 1.545404 24.783123 ( 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 0.017387 3.120391 21.447529 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210244 4.716228 21.463621 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.053900 4.634671 24.742420 ( 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 0.012547 6.214229 21.446929 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.209806 7.711901 21.465884 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.059417 7.783955 24.737318 ( 0.0000, 0.0000, 0.0000) 69 O 3.559453 6.210933 26.865155 ( 0.0000, 0.0000, 0.0000) 70 O 3.255255 3.082276 26.808015 ( 0.0000, 0.0000, 0.0000) 71 O 3.268269 -0.017339 26.798421 ( 0.0000, 0.0000, 0.0000) 72 O 1.968156 1.536659 24.761558 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.290636 6.202648 25.221186 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.230574 3.090510 25.166721 ( 0.0000, 0.0000, 0.0000) 75 O -0.240702 6.222580 27.431660 ( 0.0000, 0.0000, 0.0000) 76 H -1.258256 6.223806 27.436005 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:50:05 -3.31 +inf -549.836608 3 1 iter: 2 13:51:05 -3.08 -2.90 -552.324534 3 1 iter: 3 13:52:06 -3.23 -1.92 -549.843470 3 1 iter: 4 13:53:06 -3.99 -3.40 -549.837016 3 1 iter: 5 13:54:07 -4.63 -3.49 -549.837202 3 1 iter: 6 13:55:07 -4.97 -3.66 -549.834180 2 1 iter: 7 13:56:07 -5.41 -3.94 -549.835654 2 1 iter: 8 13:57:07 -5.36 -3.81 -549.833744 2 1 iter: 9 13:58:07 -5.64 -4.16 -549.833239 2 1 iter: 10 13:59:07 -5.89 -4.16 -549.834849 2 1 iter: 11 14:00:07 -6.06 -3.88 -549.834309 2 1 iter: 12 14:01:08 -6.16 -4.18 -549.832084 2 1 iter: 13 14:02:08 -6.67 -4.03 -549.832755 2 1 iter: 14 14:03:08 -6.95 -4.21 -549.833012 2 1 iter: 15 14:04:08 -7.05 -4.40 -549.832945 2 1 iter: 16 14:05:09 -7.05 -4.34 -549.833487 2 1 iter: 17 14:06:09 -7.30 -4.65 -549.833518 2 1 iter: 18 14:07:09 -7.82 -4.79 -549.833380 2 1 Converged after 18 iterations. Dipole moment: (-71.963063, -44.446703, -0.768935) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.234185 Potential: -609.780165 External: +0.000000 XC: -409.591201 Entropy (-ST): -1.761047 Local: +26.184324 -------------------------- Free energy: -550.713904 Extrapolated: -549.833380 Dipole-layer corrected work functions: 5.685837, 8.018720 eV Fermi level: -6.85228 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.01187 0.55430 0 341 -6.94012 0.47099 0 342 -6.82573 0.28935 0 343 -6.81098 0.26546 1 340 -6.93506 0.46393 1 341 -6.86802 0.35951 1 342 -6.85520 0.33820 1 343 -6.82362 0.28590 No gap Forces in eV/Ang: 0 O 0.00112 0.01056 -0.32038 1 O -0.00524 -0.01244 0.51642 2 O -0.45039 -0.00009 -0.64768 3 O 0.44995 -0.00005 -0.64848 4 O -0.01467 -0.00749 0.00048 5 O -0.00884 0.02407 0.50762 6 O -0.03380 -0.00065 -0.07222 7 O 0.04183 -0.00154 -0.05423 8 O 0.00651 0.00432 0.00978 9 O -0.00728 -0.02825 -0.00131 10 O 0.02000 -0.00816 0.01798 11 O -0.05806 -0.01043 -0.04031 12 O 0.02055 -0.01069 0.00358 13 O -0.02124 0.00882 0.01141 14 O 0.00087 -0.01037 -0.31871 15 O -0.00480 0.01352 0.51523 16 O -0.45353 0.00013 -0.66033 17 O 0.45188 -0.00042 -0.66130 18 O -0.00391 -0.02393 -0.00463 19 O -0.00825 -0.03534 0.50813 20 O 0.00487 -0.04532 -0.09226 21 O 0.00121 -0.04895 -0.07646 22 O -0.01616 -0.01262 0.01347 23 O 0.00986 -0.00577 0.01043 24 O 0.03187 -0.00039 0.00431 25 O -0.01787 0.01308 0.01334 26 O -0.00143 -0.00273 0.01697 27 O -0.04997 -0.00670 0.02293 28 O 0.04143 0.00804 -0.05380 29 O 0.00006 -0.00124 -0.33572 30 O -0.00229 -0.00015 0.46509 31 O -0.45308 -0.00011 -0.66015 32 O 0.45178 0.00039 -0.66147 33 O 0.01500 -0.01997 0.02986 34 O 0.00159 -0.00222 0.56482 35 O 0.00626 0.04342 -0.09577 36 O 0.00117 0.04824 -0.07710 37 O 0.02011 0.02083 0.01322 38 O -0.00084 -0.01106 0.02899 39 O 0.02172 -0.00252 -0.00666 40 O -0.00269 -0.01518 -0.00038 41 O 0.01216 0.01059 -0.10345 42 O -0.00072 -0.01122 0.01355 43 O -0.01962 0.01889 -0.01846 44 O -0.00099 -0.00987 1.41196 45 O -0.00158 0.00992 1.41179 46 O -0.00070 -0.00003 1.48268 47 Ru -0.00103 -0.00670 1.63025 48 Ru 0.00488 0.00013 -2.38822 49 Ru 0.01674 -0.04116 0.37945 50 Ru 0.00561 0.00147 -0.22598 51 Ru 0.00449 0.00028 0.00397 52 Ru 0.00709 0.02001 -0.01146 53 Ti 0.00322 -0.01985 0.00166 54 Ru 0.00772 -0.00325 -0.03343 55 Ru -0.00112 0.00687 1.62981 56 Ru 0.00480 -0.06282 -2.42636 57 Ru 0.01484 0.03529 0.37491 58 Ru -0.00572 0.00503 -0.27334 59 Ru -0.00132 -0.02590 0.00483 60 Ru -0.00312 0.02750 0.02908 61 Ru -0.00540 0.04318 -0.01159 62 Ru 0.00133 -0.00003 1.65218 63 Ru 0.00420 0.06249 -2.42673 64 Ru 0.00197 0.00423 -0.07686 65 Ru -0.00791 -0.00363 -0.27487 66 Ru -0.01018 -0.00413 -0.00692 67 Ru -0.00525 0.02276 0.01605 68 Ru -0.03956 -0.04339 0.01510 69 O -0.08456 0.01041 -0.04767 70 O -0.00239 0.02548 -0.00916 71 O -0.00403 0.00435 -0.00044 72 O 0.00604 0.01464 -0.01091 73 Ti 0.01914 0.02363 -0.03543 74 Ti 0.01051 -0.01384 -0.03209 75 O 0.02296 0.02645 0.04697 76 H -0.00632 -0.01445 0.00093 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu 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 3.209355 0.007689 20.167950 ( 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 0.048245 -0.015466 23.424580 ( 0.0000, 0.0000, 0.0000) 9 O 3.204445 -0.029310 22.563849 ( 0.0000, 0.0000, 0.0000) 10 O 1.236441 1.549629 21.431923 ( 0.0000, 0.0000, 0.0000) 11 O 5.188080 1.553352 21.463806 ( 0.0000, 0.0000, 0.0000) 12 O 0.033269 0.024369 25.848088 ( 0.0000, 0.0000, 0.0000) 13 O 4.505251 1.549268 24.731448 ( 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 3.207564 3.096169 20.168216 ( 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 0.058854 3.117416 23.430612 ( 0.0000, 0.0000, 0.0000) 23 O 3.199280 3.131280 22.562221 ( 0.0000, 0.0000, 0.0000) 24 O 1.253172 4.672104 21.414380 ( 0.0000, 0.0000, 0.0000) 25 O 5.168997 4.669800 21.435514 ( 0.0000, 0.0000, 0.0000) 26 O 0.033746 3.070865 25.848308 ( 0.0000, 0.0000, 0.0000) 27 O 4.541058 4.668766 24.758517 ( 0.0000, 0.0000, 0.0000) 28 O 1.959965 4.695439 24.857972 ( 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 3.205003 6.215707 20.124064 ( 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 0.049168 6.204220 23.416232 ( 0.0000, 0.0000, 0.0000) 38 O 3.208475 6.213167 22.723685 ( 0.0000, 0.0000, 0.0000) 39 O 1.250926 7.756268 21.419050 ( 0.0000, 0.0000, 0.0000) 40 O 5.168353 7.757456 21.435368 ( 0.0000, 0.0000, 0.0000) 41 O 0.029902 6.212168 26.044869 ( 0.0000, 0.0000, 0.0000) 42 O 4.544390 7.745147 24.751676 ( 0.0000, 0.0000, 0.0000) 43 O 1.961233 7.724264 24.843849 ( 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 0.014926 -0.015404 21.446444 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210682 1.550288 21.452661 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.243443 -0.004152 25.157270 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034249 1.546817 24.782301 ( 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 0.017729 3.119260 21.447722 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210813 4.714437 21.463176 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.053324 4.636317 24.741787 ( 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 0.013270 6.213661 21.446534 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210706 7.711439 21.465054 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.057467 7.783734 24.737962 ( 0.0000, 0.0000, 0.0000) 69 O 3.543807 6.210785 26.863869 ( 0.0000, 0.0000, 0.0000) 70 O 3.255960 3.084738 26.806463 ( 0.0000, 0.0000, 0.0000) 71 O 3.267883 -0.019396 26.798604 ( 0.0000, 0.0000, 0.0000) 72 O 1.968340 1.538266 24.760123 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.287418 6.204268 25.217330 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.231832 3.091062 25.165267 ( 0.0000, 0.0000, 0.0000) 75 O -0.229698 6.223321 27.430613 ( 0.0000, 0.0000, 0.0000) 76 H -1.245157 6.222975 27.444193 ( 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 14:09:20 -2.87 +inf -549.965040 3 1 iter: 2 14:10:21 -2.52 -2.62 -560.241869 4 1 iter: 3 14:11:21 -2.70 -1.61 -549.843795 4 1 iter: 4 14:12:21 -3.33 -2.89 -549.841526 3 1 iter: 5 14:13:22 -4.09 -3.27 -549.835028 3 1 iter: 6 14:14:23 -4.42 -3.57 -549.838088 2 1 iter: 7 14:15:23 -4.85 -3.70 -549.836903 2 1 iter: 8 14:16:23 -4.90 -3.81 -549.839652 2 1 iter: 9 14:17:23 -5.10 -3.58 -549.837361 2 1 iter: 10 14:18:23 -5.40 -3.79 -549.835951 3 1 iter: 11 14:19:23 -5.63 -3.76 -549.832967 3 1 iter: 12 14:20:23 -5.94 -3.69 -549.836553 2 1 iter: 13 14:21:23 -6.34 -4.09 -549.835202 2 1 iter: 14 14:22:24 -6.40 -4.31 -549.834606 2 1 iter: 15 14:23:24 -6.42 -4.11 -549.835163 2 1 iter: 16 14:24:24 -6.63 -4.46 -549.835383 2 1 iter: 17 14:25:24 -6.92 -4.31 -549.835063 2 1 iter: 18 14:26:25 -6.74 -4.45 -549.836074 2 1 iter: 19 14:27:25 -7.07 -4.46 -549.835536 2 1 iter: 20 14:28:25 -7.13 -4.87 -549.835312 2 1 iter: 21 14:29:25 -7.35 -4.71 -549.835742 2 1 iter: 22 14:30:25 -7.83 -4.77 -549.835687 2 1 Converged after 22 iterations. Dipole moment: (-72.063781, -44.222763, -0.765516) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.520932 Potential: -610.007455 External: +0.000000 XC: -409.648842 Entropy (-ST): -1.760257 Local: +26.179806 -------------------------- Free energy: -550.715816 Extrapolated: -549.835687 Dipole-layer corrected work functions: 5.685702, 8.008211 eV Fermi level: -6.84696 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.00681 0.55454 0 341 -6.93492 0.47116 0 342 -6.82012 0.28887 0 343 -6.80634 0.26655 1 340 -6.93054 0.46506 1 341 -6.86263 0.35941 1 342 -6.84961 0.33776 1 343 -6.81846 0.28616 No gap Forces in eV/Ang: 0 O 0.00119 0.01005 -0.32001 1 O -0.00523 -0.01232 0.51502 2 O -0.45061 -0.00015 -0.64801 3 O 0.45009 -0.00013 -0.64878 4 O -0.01501 -0.00236 0.00639 5 O -0.00759 0.02237 0.50918 6 O -0.03340 -0.00144 -0.07282 7 O 0.04148 -0.00236 -0.05447 8 O 0.01170 -0.01069 0.02234 9 O -0.00806 -0.01504 -0.00082 10 O -0.01010 -0.00947 0.00828 11 O 0.00059 -0.00314 -0.02341 12 O -0.00057 -0.03193 0.02503 13 O -0.03249 0.00604 0.01164 14 O 0.00082 -0.01079 -0.31843 15 O -0.00470 0.01393 0.51473 16 O -0.45370 0.00029 -0.66060 17 O 0.45213 -0.00029 -0.66157 18 O -0.00370 -0.02434 -0.00494 19 O -0.00614 -0.04128 0.51351 20 O 0.00464 -0.04599 -0.09236 21 O 0.00148 -0.04903 -0.07724 22 O -0.01246 -0.01728 -0.01313 23 O 0.02036 -0.00106 0.01822 24 O 0.00862 0.00207 0.00707 25 O -0.00837 0.00464 0.01361 26 O -0.00519 -0.00590 0.02102 27 O -0.04811 -0.01028 0.01003 28 O 0.01997 0.00125 -0.04906 29 O 0.00003 -0.00270 -0.33536 30 O -0.00206 0.00071 0.46417 31 O -0.45318 -0.00025 -0.66040 32 O 0.45188 0.00029 -0.66172 33 O 0.01766 -0.00592 0.02080 34 O 0.00260 -0.00712 0.56124 35 O 0.00618 0.04145 -0.09472 36 O 0.00128 0.04593 -0.07690 37 O 0.00495 0.00891 0.02830 38 O -0.00610 -0.00987 0.03426 39 O 0.01484 0.01279 -0.00199 40 O 0.00585 -0.00011 0.01052 41 O 0.03601 0.01061 -0.13309 42 O -0.02590 -0.01301 -0.00358 43 O 0.00179 0.00890 -0.01614 44 O -0.00097 -0.00981 1.41426 45 O -0.00168 0.01065 1.41438 46 O -0.00065 0.00015 1.48457 47 Ru -0.00089 -0.00696 1.62938 48 Ru 0.00497 -0.00033 -2.38701 49 Ru 0.01717 -0.04386 0.37473 50 Ru 0.00426 0.00231 -0.22648 51 Ru -0.00668 0.00390 0.00491 52 Ru 0.01202 0.01921 -0.00386 53 Ti 0.00598 -0.01129 -0.00534 54 Ru 0.01433 -0.00239 -0.02831 55 Ru -0.00106 0.00707 1.62920 56 Ru 0.00477 -0.06225 -2.42530 57 Ru 0.01451 0.03510 0.37361 58 Ru -0.00581 0.00604 -0.27227 59 Ru -0.01605 -0.01423 0.00329 60 Ru -0.00275 0.02364 0.02812 61 Ru 0.00435 0.00672 -0.01751 62 Ru 0.00124 -0.00012 1.65120 63 Ru 0.00411 0.06198 -2.42537 64 Ru 0.00099 -0.00110 -0.07156 65 Ru -0.00860 -0.00208 -0.27472 66 Ru -0.00235 -0.00835 -0.01106 67 Ru -0.01217 0.00776 0.01590 68 Ru -0.02086 0.00977 -0.01518 69 O -0.07415 0.03230 -0.08351 70 O -0.00056 0.02052 -0.00971 71 O -0.00406 0.01817 0.00142 72 O 0.00902 0.01165 -0.00808 73 Ti 0.01641 0.01850 -0.00646 74 Ti 0.00646 -0.00347 -0.03127 75 O -0.06473 0.02176 0.10014 76 H -0.00702 -0.01111 0.00570 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209860 0.005769 20.167511 ( 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 0.046404 -0.014886 23.424006 ( 0.0000, 0.0000, 0.0000) 9 O 3.204968 -0.031882 22.563793 ( 0.0000, 0.0000, 0.0000) 10 O 1.236612 1.547934 21.434653 ( 0.0000, 0.0000, 0.0000) 11 O 5.185782 1.552974 21.464604 ( 0.0000, 0.0000, 0.0000) 12 O 0.036715 0.025524 25.845530 ( 0.0000, 0.0000, 0.0000) 13 O 4.505697 1.548854 24.733105 ( 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 3.207354 3.094531 20.167825 ( 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 0.060042 3.118721 23.431895 ( 0.0000, 0.0000, 0.0000) 23 O 3.198226 3.129207 22.561076 ( 0.0000, 0.0000, 0.0000) 24 O 1.254788 4.671379 21.412941 ( 0.0000, 0.0000, 0.0000) 25 O 5.169378 4.669252 21.434845 ( 0.0000, 0.0000, 0.0000) 26 O 0.035347 3.072999 25.848671 ( 0.0000, 0.0000, 0.0000) 27 O 4.540668 4.671022 24.758838 ( 0.0000, 0.0000, 0.0000) 28 O 1.960490 4.695377 24.850862 ( 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 3.204867 6.213767 20.124178 ( 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 0.049440 6.205851 23.414853 ( 0.0000, 0.0000, 0.0000) 38 O 3.209482 6.211739 22.722461 ( 0.0000, 0.0000, 0.0000) 39 O 1.251742 7.755746 21.418631 ( 0.0000, 0.0000, 0.0000) 40 O 5.168707 7.755918 21.433983 ( 0.0000, 0.0000, 0.0000) 41 O 0.031004 6.213093 26.043835 ( 0.0000, 0.0000, 0.0000) 42 O 4.544249 7.744679 24.753468 ( 0.0000, 0.0000, 0.0000) 43 O 1.959119 7.725268 24.840890 ( 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 0.014682 -0.015850 21.446701 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210395 1.548566 21.452439 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.240839 -0.004385 25.157974 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034510 1.549001 24.781024 ( 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 0.018495 3.118360 21.448371 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.211454 4.712375 21.461871 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.052536 4.638889 24.741650 ( 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 0.014028 6.213079 21.445446 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211542 7.710329 21.464343 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.054802 7.783641 24.737636 ( 0.0000, 0.0000, 0.0000) 69 O 3.524743 6.211110 26.860025 ( 0.0000, 0.0000, 0.0000) 70 O 3.257664 3.088111 26.804652 ( 0.0000, 0.0000, 0.0000) 71 O 3.268493 -0.020925 26.799025 ( 0.0000, 0.0000, 0.0000) 72 O 1.969047 1.540511 24.759823 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.283060 6.205827 25.210994 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.233643 3.092048 25.163322 ( 0.0000, 0.0000, 0.0000) 75 O -0.235058 6.223749 27.429721 ( 0.0000, 0.0000, 0.0000) 76 H -1.249905 6.220427 27.440911 ( 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 14:32:36 -2.80 +inf -549.841698 3 1 iter: 2 14:33:37 -3.58 -3.41 -549.885400 3 1 iter: 3 14:34:37 -4.03 -2.61 -549.846411 3 1 iter: 4 14:35:38 -4.53 -3.32 -549.836775 3 1 iter: 5 14:36:38 -4.79 -3.70 -549.837693 2 1 iter: 6 14:37:38 -4.97 -3.69 -549.835512 3 1 iter: 7 14:38:38 -5.09 -3.75 -549.836356 2 1 iter: 8 14:39:38 -5.19 -3.91 -549.836202 2 1 iter: 9 14:40:38 -5.41 -3.95 -549.838864 2 1 iter: 10 14:41:38 -5.84 -3.96 -549.836217 2 1 iter: 11 14:42:38 -6.01 -4.06 -549.838623 2 1 iter: 12 14:43:38 -6.38 -4.00 -549.837715 2 1 iter: 13 14:44:39 -6.57 -4.34 -549.837467 2 1 iter: 14 14:45:39 -6.74 -4.36 -549.837299 2 1 iter: 15 14:46:39 -6.94 -4.63 -549.837208 2 1 iter: 16 14:47:39 -6.91 -4.71 -549.836536 2 1 iter: 17 14:48:39 -7.22 -4.38 -549.837720 2 1 iter: 18 14:49:39 -7.25 -4.40 -549.836982 2 1 iter: 19 14:50:39 -7.41 -4.71 -549.836848 2 1 Converged after 19 iterations. Dipole moment: (-72.211677, -43.808135, -0.765786) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.799479 Potential: -610.253850 External: +0.000000 XC: -409.685117 Entropy (-ST): -1.761103 Local: +26.183192 -------------------------- Free energy: -550.717400 Extrapolated: -549.836848 Dipole-layer corrected work functions: 5.686054, 8.009381 eV Fermi level: -6.84772 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.00761 0.55458 0 341 -6.93528 0.47061 0 342 -6.82023 0.28781 0 343 -6.80716 0.26666 1 340 -6.93154 0.46539 1 341 -6.86338 0.35938 1 342 -6.84995 0.33705 1 343 -6.81900 0.28580 No gap Forces in eV/Ang: 0 O 0.00134 0.00971 -0.31993 1 O -0.00551 -0.01164 0.51514 2 O -0.45064 -0.00017 -0.64801 3 O 0.44998 -0.00017 -0.64875 4 O -0.02138 0.01108 0.01235 5 O -0.00680 0.02356 0.51338 6 O -0.03338 -0.00281 -0.07369 7 O 0.04164 -0.00418 -0.05394 8 O 0.02159 -0.01631 0.03182 9 O -0.00538 0.01138 -0.00169 10 O -0.03493 -0.00355 -0.01357 11 O 0.05543 -0.00031 -0.02307 12 O -0.02899 -0.04803 0.03992 13 O -0.03533 0.00327 0.00593 14 O 0.00083 -0.01129 -0.31847 15 O -0.00459 0.01420 0.51487 16 O -0.45366 0.00026 -0.66059 17 O 0.45214 -0.00032 -0.66158 18 O -0.00544 -0.02514 -0.00307 19 O -0.00467 -0.04894 0.52102 20 O 0.00408 -0.04689 -0.09218 21 O 0.00187 -0.04964 -0.07761 22 O -0.02203 -0.02589 -0.03362 23 O 0.03544 0.00704 0.03108 24 O -0.01443 0.00097 0.01369 25 O 0.00226 -0.00152 0.01900 26 O -0.01192 -0.00842 0.00866 27 O -0.03581 -0.01671 -0.00368 28 O -0.01550 -0.00227 -0.01065 29 O -0.00015 -0.00368 -0.33529 30 O -0.00177 0.00111 0.46351 31 O -0.45310 -0.00021 -0.66031 32 O 0.45176 0.00037 -0.66170 33 O 0.02406 0.01326 0.00976 34 O 0.00443 -0.01078 0.55324 35 O 0.00586 0.03912 -0.09481 36 O 0.00181 0.04397 -0.07647 37 O -0.00608 -0.00110 0.03605 38 O -0.00799 -0.00660 0.03030 39 O -0.00028 0.02174 -0.00123 40 O 0.01408 0.01731 0.01709 41 O 0.02826 0.00964 -0.08676 42 O -0.05213 -0.00325 -0.01826 43 O 0.01521 0.00901 -0.01445 44 O -0.00095 -0.00925 1.41219 45 O -0.00184 0.01105 1.41280 46 O -0.00064 0.00041 1.48257 47 Ru -0.00081 -0.00676 1.62994 48 Ru 0.00523 -0.00084 -2.38853 49 Ru 0.01815 -0.04695 0.36960 50 Ru 0.00322 0.00366 -0.22632 51 Ru -0.01143 -0.00016 -0.00037 52 Ru 0.00715 0.00873 -0.00360 53 Ti 0.01332 0.00296 -0.00816 54 Ru 0.01942 -0.00469 -0.01907 55 Ru -0.00105 0.00692 1.63002 56 Ru 0.00480 -0.06219 -2.42644 57 Ru 0.01445 0.03151 0.36874 58 Ru -0.00578 0.00488 -0.27331 59 Ru -0.02700 -0.00560 -0.00193 60 Ru 0.00135 0.01942 0.03362 61 Ru 0.01539 -0.02151 -0.02120 62 Ru 0.00124 -0.00028 1.65161 63 Ru 0.00422 0.06216 -2.42610 64 Ru -0.00056 -0.00536 -0.07203 65 Ru -0.00933 0.00083 -0.27670 66 Ru 0.00584 -0.01264 -0.01121 67 Ru -0.01759 -0.00435 0.01392 68 Ru 0.00095 0.04782 -0.03360 69 O 0.02100 -0.00656 -0.09223 70 O 0.00140 0.00724 -0.02016 71 O -0.00591 0.02654 -0.00147 72 O 0.01011 0.00630 -0.00476 73 Ti 0.00555 0.01845 -0.03102 74 Ti -0.00074 0.00698 -0.02044 75 O -0.07609 0.02663 0.08636 76 H 0.00244 -0.00723 -0.00328 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209680 0.005915 20.167772 ( 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 0.047103 -0.015269 23.424714 ( 0.0000, 0.0000, 0.0000) 9 O 3.204654 -0.031901 22.563765 ( 0.0000, 0.0000, 0.0000) 10 O 1.236733 1.548032 21.434310 ( 0.0000, 0.0000, 0.0000) 11 O 5.186420 1.553005 21.464361 ( 0.0000, 0.0000, 0.0000) 12 O 0.036071 0.024367 25.845796 ( 0.0000, 0.0000, 0.0000) 13 O 4.505099 1.549062 24.733418 ( 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 3.207425 3.093706 20.167620 ( 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 0.060349 3.118320 23.431544 ( 0.0000, 0.0000, 0.0000) 23 O 3.199052 3.129468 22.561473 ( 0.0000, 0.0000, 0.0000) 24 O 1.254905 4.671748 21.412789 ( 0.0000, 0.0000, 0.0000) 25 O 5.169039 4.669322 21.435022 ( 0.0000, 0.0000, 0.0000) 26 O 0.034991 3.072898 25.849049 ( 0.0000, 0.0000, 0.0000) 27 O 4.539486 4.670837 24.758405 ( 0.0000, 0.0000, 0.0000) 28 O 1.960935 4.695320 24.851141 ( 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 3.205389 6.213971 20.124637 ( 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 0.049260 6.205874 23.415480 ( 0.0000, 0.0000, 0.0000) 38 O 3.209057 6.211308 22.723013 ( 0.0000, 0.0000, 0.0000) 39 O 1.251851 7.756228 21.418667 ( 0.0000, 0.0000, 0.0000) 40 O 5.168724 7.756328 21.434800 ( 0.0000, 0.0000, 0.0000) 41 O 0.032643 6.213100 26.043467 ( 0.0000, 0.0000, 0.0000) 42 O 4.543599 7.744130 24.752665 ( 0.0000, 0.0000, 0.0000) 43 O 1.959440 7.725125 24.840557 ( 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 0.014837 -0.015698 21.446915 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211080 1.549031 21.452358 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.241509 -0.004775 25.157941 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034864 1.548947 24.780583 ( 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 0.018445 3.118311 21.448432 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.211276 4.712879 21.462302 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.052690 4.639172 24.741757 ( 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 0.013728 6.213067 21.445181 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211127 7.710643 21.464796 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.054712 7.783468 24.737403 ( 0.0000, 0.0000, 0.0000) 69 O 3.526981 6.210997 26.858147 ( 0.0000, 0.0000, 0.0000) 70 O 3.257843 3.088118 26.804627 ( 0.0000, 0.0000, 0.0000) 71 O 3.268793 -0.019784 26.799054 ( 0.0000, 0.0000, 0.0000) 72 O 1.969254 1.540641 24.760419 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.283608 6.206013 25.209796 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.233789 3.092010 25.163070 ( 0.0000, 0.0000, 0.0000) 75 O -0.244971 6.223865 27.430378 ( 0.0000, 0.0000, 0.0000) 76 H -1.260921 6.219750 27.434070 ( 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 14:52:51 -3.37 +inf -550.092380 3 1 iter: 2 14:53:51 -2.24 -2.45 -570.823554 4 1 iter: 3 14:54:52 -2.51 -1.50 -549.960655 4 1 iter: 4 14:55:52 -3.06 -2.49 -549.844623 3 1 iter: 5 14:56:53 -3.84 -3.08 -549.834999 3 1 iter: 6 14:57:53 -4.17 -3.22 -549.837077 2 1 iter: 7 14:58:53 -4.59 -3.68 -549.837869 2 1 iter: 8 14:59:53 -4.97 -3.95 -549.838054 2 1 iter: 9 15:00:54 -5.26 -4.15 -549.839061 2 1 iter: 10 15:01:54 -5.63 -3.96 -549.837163 2 1 iter: 11 15:02:54 -5.81 -4.25 -549.838975 2 1 iter: 12 15:03:54 -6.29 -4.21 -549.837775 2 1 iter: 13 15:04:55 -6.57 -4.39 -549.837623 2 1 iter: 14 15:05:55 -6.84 -4.40 -549.837835 2 1 iter: 15 15:06:55 -6.99 -4.70 -549.838202 2 1 iter: 16 15:07:55 -7.11 -4.56 -549.837621 2 1 iter: 17 15:08:56 -7.29 -4.59 -549.837920 2 1 iter: 18 15:09:56 -7.47 -4.85 -549.837709 2 1 Converged after 18 iterations. Dipole moment: (-72.213243, -43.788485, -0.769148) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.608518 Potential: -610.112449 External: +0.000000 XC: -409.636742 Entropy (-ST): -1.761332 Local: +26.183630 -------------------------- Free energy: -550.718375 Extrapolated: -549.837709 Dipole-layer corrected work functions: 5.685793, 8.019320 eV Fermi level: -6.85256 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.01248 0.55461 0 341 -6.94030 0.47086 0 342 -6.82493 0.28759 0 343 -6.81199 0.26663 1 340 -6.93624 0.46520 1 341 -6.86832 0.35955 1 342 -6.85487 0.33719 1 343 -6.82385 0.28581 No gap Forces in eV/Ang: 0 O 0.00145 0.00942 -0.31967 1 O -0.00538 -0.01170 0.51534 2 O -0.45091 -0.00020 -0.64781 3 O 0.45032 -0.00020 -0.64853 4 O -0.01567 0.00848 0.00852 5 O -0.00719 0.02389 0.51383 6 O -0.03318 -0.00356 -0.07396 7 O 0.04106 -0.00481 -0.05466 8 O 0.01068 -0.00902 0.01457 9 O -0.00024 0.01899 -0.00160 10 O -0.03034 -0.00631 -0.00728 11 O 0.04031 -0.00392 -0.01943 12 O -0.02363 -0.02813 0.01743 13 O -0.01078 0.00182 0.00482 14 O 0.00095 -0.01124 -0.31823 15 O -0.00454 0.01428 0.51500 16 O -0.45394 0.00031 -0.66034 17 O 0.45239 -0.00027 -0.66139 18 O -0.00550 -0.00862 0.00352 19 O -0.00515 -0.04868 0.52087 20 O 0.00401 -0.04667 -0.09187 21 O 0.00221 -0.04913 -0.07657 22 O -0.02495 -0.02012 -0.01913 23 O 0.02569 0.00483 0.02227 24 O -0.01535 -0.00493 0.01342 25 O 0.00669 -0.00410 0.01809 26 O -0.00876 -0.00552 -0.00766 27 O 0.00219 -0.01251 -0.00598 28 O -0.02955 -0.00137 -0.02575 29 O -0.00025 -0.00336 -0.33469 30 O -0.00220 0.00097 0.46410 31 O -0.45345 -0.00021 -0.66006 32 O 0.45206 0.00038 -0.66145 33 O 0.01799 0.01239 0.00225 34 O 0.00397 -0.00944 0.55426 35 O 0.00580 0.03939 -0.09478 36 O 0.00201 0.04379 -0.07573 37 O -0.00577 -0.00255 0.01400 38 O -0.00233 0.00668 0.03057 39 O -0.00940 0.00741 -0.00193 40 O 0.00904 0.01021 0.00943 41 O -0.00388 0.00751 0.01491 42 O -0.03168 0.00470 -0.01234 43 O 0.00732 0.01248 -0.01645 44 O -0.00101 -0.00924 1.41319 45 O -0.00177 0.01103 1.41393 46 O -0.00065 0.00059 1.48361 47 Ru -0.00086 -0.00674 1.63076 48 Ru 0.00514 -0.00106 -2.38728 49 Ru 0.01770 -0.04714 0.37278 50 Ru 0.00364 0.00359 -0.22422 51 Ru -0.00721 -0.00288 0.00062 52 Ru -0.00038 0.00376 0.00740 53 Ti 0.00685 0.00824 -0.00363 54 Ru 0.00695 -0.01222 0.00548 55 Ru -0.00108 0.00682 1.63077 56 Ru 0.00483 -0.06190 -2.42506 57 Ru 0.01389 0.02992 0.36853 58 Ru -0.00569 0.00393 -0.27260 59 Ru -0.02034 0.00496 -0.00529 60 Ru 0.00197 0.00996 0.02957 61 Ru 0.00426 -0.03287 -0.01556 62 Ru 0.00127 -0.00020 1.65255 63 Ru 0.00439 0.06223 -2.42461 64 Ru 0.00085 -0.00515 -0.06691 65 Ru -0.00920 0.00117 -0.27485 66 Ru 0.00799 -0.00619 -0.00225 67 Ru -0.00944 -0.01136 0.01407 68 Ru 0.00460 0.04165 -0.01908 69 O -0.03691 -0.00494 -0.06502 70 O 0.00189 0.01384 -0.02509 71 O -0.00642 0.01362 -0.00330 72 O 0.00475 0.00307 -0.00862 73 Ti -0.01130 0.01487 -0.06579 74 Ti -0.00080 0.00947 -0.00920 75 O -0.06205 0.03162 -0.03237 76 H 0.01533 -0.00533 -0.01526 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209422 0.004924 20.168057 ( 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 0.047595 -0.015363 23.425947 ( 0.0000, 0.0000, 0.0000) 9 O 3.204340 -0.032948 22.563863 ( 0.0000, 0.0000, 0.0000) 10 O 1.236532 1.546955 21.435254 ( 0.0000, 0.0000, 0.0000) 11 O 5.187519 1.552783 21.464304 ( 0.0000, 0.0000, 0.0000) 12 O 0.036693 0.022374 25.844460 ( 0.0000, 0.0000, 0.0000) 13 O 4.504295 1.549249 24.735149 ( 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 3.207270 3.090931 20.167179 ( 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 0.061718 3.118172 23.431371 ( 0.0000, 0.0000, 0.0000) 23 O 3.200497 3.128175 22.561767 ( 0.0000, 0.0000, 0.0000) 24 O 1.255757 4.671833 21.411587 ( 0.0000, 0.0000, 0.0000) 25 O 5.168957 4.668702 21.435227 ( 0.0000, 0.0000, 0.0000) 26 O 0.035026 3.074403 25.849729 ( 0.0000, 0.0000, 0.0000) 27 O 4.537507 4.671875 24.757409 ( 0.0000, 0.0000, 0.0000) 28 O 1.961570 4.695361 24.847183 ( 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 3.206714 6.213232 20.125363 ( 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 0.049161 6.206833 23.415716 ( 0.0000, 0.0000, 0.0000) 38 O 3.208785 6.209864 22.723016 ( 0.0000, 0.0000, 0.0000) 39 O 1.252420 7.756667 21.418415 ( 0.0000, 0.0000, 0.0000) 40 O 5.169184 7.756603 21.435671 ( 0.0000, 0.0000, 0.0000) 41 O 0.036668 6.213573 26.044105 ( 0.0000, 0.0000, 0.0000) 42 O 4.541673 7.742674 24.751778 ( 0.0000, 0.0000, 0.0000) 43 O 1.959186 7.725851 24.837662 ( 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 0.015062 -0.015819 21.447571 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.212268 1.548413 21.452175 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.241440 -0.005131 25.158365 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.035978 1.550331 24.779025 ( 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 0.018678 3.117734 21.448841 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.211550 4.712079 21.462294 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.052650 4.641189 24.741673 ( 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 0.013794 6.212523 21.443876 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210814 7.710254 21.465151 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.052962 7.783727 24.736446 ( 0.0000, 0.0000, 0.0000) 69 O 3.518626 6.210447 26.850342 ( 0.0000, 0.0000, 0.0000) 70 O 3.259559 3.090332 26.803124 ( 0.0000, 0.0000, 0.0000) 71 O 3.269920 -0.018230 26.799414 ( 0.0000, 0.0000, 0.0000) 72 O 1.970432 1.542443 24.761632 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.281078 6.207340 25.201191 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.235404 3.092750 25.161398 ( 0.0000, 0.0000, 0.0000) 75 O -0.276460 6.224349 27.430314 ( 0.0000, 0.0000, 0.0000) 76 H -1.294388 6.216064 27.412476 ( 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 15:12:08 -2.42 +inf -550.155371 4 1 iter: 2 15:13:08 -2.09 -2.41 -573.834663 34 1 iter: 3 15:14:09 -2.39 -1.48 -550.160229 4 1 iter: 4 15:15:09 -2.86 -2.31 -549.848662 3 1 iter: 5 15:16:09 -3.61 -2.90 -549.837118 3 1 iter: 6 15:17:09 -3.92 -3.07 -549.838096 2 1 iter: 7 15:18:10 -4.40 -3.46 -549.836880 3 1 iter: 8 15:19:10 -4.38 -3.43 -549.841956 3 1 iter: 9 15:20:10 -4.59 -3.52 -549.842641 2 1 iter: 10 15:21:11 -4.93 -3.62 -549.842501 2 1 iter: 11 15:22:11 -5.27 -3.62 -549.838680 2 1 iter: 12 15:23:12 -5.76 -3.82 -549.840564 2 1 iter: 13 15:24:12 -6.02 -3.84 -549.842130 2 1 iter: 14 15:25:13 -6.35 -3.80 -549.840034 2 1 iter: 15 15:26:13 -6.38 -4.15 -549.839819 2 1 iter: 16 15:27:13 -6.33 -4.33 -549.839677 2 1 iter: 17 15:28:14 -6.35 -4.39 -549.838694 2 1 iter: 18 15:29:14 -6.55 -4.23 -549.838737 2 1 iter: 19 15:30:15 -6.91 -4.39 -549.840088 2 1 iter: 20 15:31:15 -6.69 -4.32 -549.838720 2 1 iter: 21 15:32:16 -6.74 -4.43 -549.838554 2 1 iter: 22 15:33:16 -6.99 -4.28 -549.838991 2 1 iter: 23 15:34:16 -7.36 -4.73 -549.839062 2 1 iter: 24 15:35:17 -7.55 -4.77 -549.839303 2 1 Converged after 24 iterations. Dipole moment: (-72.471594, -43.573186, -0.777875) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.589820 Potential: -610.156554 External: +0.000000 XC: -409.589878 Entropy (-ST): -1.761933 Local: +26.198275 -------------------------- Free energy: -550.720269 Extrapolated: -549.839303 Dipole-layer corrected work functions: 5.685582, 8.045588 eV Fermi level: -6.86559 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.02564 0.55473 0 341 -6.95353 0.47114 0 342 -6.83763 0.28705 0 343 -6.82512 0.26680 1 340 -6.94899 0.46481 1 341 -6.88157 0.35992 1 342 -6.86793 0.33724 1 343 -6.83687 0.28580 No gap Forces in eV/Ang: 0 O 0.00159 0.00887 -0.31955 1 O -0.00515 -0.01122 0.51579 2 O -0.45030 -0.00016 -0.64779 3 O 0.44978 -0.00018 -0.64847 4 O -0.00857 0.01323 0.00325 5 O -0.00713 0.02366 0.51490 6 O -0.03265 -0.00548 -0.07450 7 O 0.04019 -0.00656 -0.05594 8 O 0.00413 0.00155 -0.00845 9 O 0.00692 0.03139 -0.00526 10 O -0.02112 -0.00028 -0.01220 11 O 0.02697 -0.00602 -0.02048 12 O -0.03185 -0.00605 0.00059 13 O 0.02763 -0.00177 -0.00290 14 O 0.00108 -0.01171 -0.31839 15 O -0.00410 0.01470 0.51481 16 O -0.45331 0.00034 -0.66024 17 O 0.45169 -0.00027 -0.66139 18 O -0.00426 -0.00145 0.00796 19 O -0.00544 -0.05119 0.52246 20 O 0.00354 -0.04722 -0.09081 21 O 0.00293 -0.04895 -0.07433 22 O -0.03510 -0.02630 -0.01361 23 O 0.01793 0.00758 0.01813 24 O -0.01474 -0.01034 0.01662 25 O 0.00930 -0.00483 0.01637 26 O -0.00598 -0.00847 -0.02618 27 O 0.05577 -0.00709 -0.02020 28 O -0.06653 -0.00338 -0.02029 29 O -0.00059 -0.00307 -0.33535 30 O -0.00317 0.00079 0.46519 31 O -0.45292 -0.00024 -0.65988 32 O 0.45139 0.00039 -0.66135 33 O 0.01210 0.01565 -0.00910 34 O 0.00348 -0.00971 0.55090 35 O 0.00573 0.03891 -0.09491 36 O 0.00262 0.04251 -0.07412 37 O -0.00786 -0.00637 -0.01187 38 O 0.00409 0.01279 0.03503 39 O -0.02239 -0.00223 -0.00126 40 O 0.00087 0.00436 0.00379 41 O -0.10568 0.00462 0.16863 42 O -0.00954 0.02669 -0.01514 43 O -0.01405 0.01360 -0.01875 44 O -0.00109 -0.00885 1.41363 45 O -0.00174 0.01128 1.41482 46 O -0.00064 0.00101 1.48367 47 Ru -0.00087 -0.00657 1.62959 48 Ru 0.00504 -0.00151 -2.38634 49 Ru 0.01655 -0.04859 0.37355 50 Ru 0.00383 0.00444 -0.22240 51 Ru 0.00130 -0.01025 -0.00641 52 Ru -0.01849 -0.00731 0.01452 53 Ti 0.00386 0.02290 0.00421 54 Ru -0.00941 -0.02004 0.05333 55 Ru -0.00111 0.00668 1.62970 56 Ru 0.00491 -0.06145 -2.42415 57 Ru 0.01214 0.02246 0.36725 58 Ru -0.00550 0.00091 -0.27489 59 Ru -0.00926 0.01535 -0.01219 60 Ru 0.00442 -0.00534 0.02614 61 Ru -0.00867 -0.04009 0.00788 62 Ru 0.00132 -0.00030 1.65165 63 Ru 0.00483 0.06223 -2.42319 64 Ru 0.00493 -0.00684 -0.06199 65 Ru -0.00961 0.00471 -0.27547 66 Ru 0.01226 0.00319 0.01086 67 Ru -0.00043 -0.01309 0.00742 68 Ru 0.02565 0.02328 0.00876 69 O -0.03641 -0.00458 -0.02543 70 O 0.00696 0.01033 -0.02559 71 O -0.00897 0.00338 -0.00449 72 O -0.01255 -0.00168 -0.00950 73 Ti -0.03854 0.01361 -0.13855 74 Ti -0.00125 0.01862 0.00649 75 O 0.03143 -0.01113 -0.11702 76 H 0.01524 0.00080 -0.01791 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208700 0.004625 20.167909 ( 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 0.048099 -0.014560 23.426218 ( 0.0000, 0.0000, 0.0000) 9 O 3.204238 -0.032291 22.564300 ( 0.0000, 0.0000, 0.0000) 10 O 1.236035 1.546347 21.435474 ( 0.0000, 0.0000, 0.0000) 11 O 5.188351 1.552196 21.462958 ( 0.0000, 0.0000, 0.0000) 12 O 0.036483 0.021801 25.844225 ( 0.0000, 0.0000, 0.0000) 13 O 4.504440 1.549588 24.735358 ( 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 3.206802 3.089923 20.167300 ( 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 0.061069 3.117696 23.431013 ( 0.0000, 0.0000, 0.0000) 23 O 3.201589 3.126744 22.562644 ( 0.0000, 0.0000, 0.0000) 24 O 1.255615 4.671010 21.411795 ( 0.0000, 0.0000, 0.0000) 25 O 5.169217 4.667992 21.435906 ( 0.0000, 0.0000, 0.0000) 26 O 0.034534 3.075092 25.849440 ( 0.0000, 0.0000, 0.0000) 27 O 4.537974 4.671750 24.757226 ( 0.0000, 0.0000, 0.0000) 28 O 1.960772 4.696050 24.845819 ( 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 3.207702 6.212806 20.125641 ( 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 0.049557 6.207182 23.415472 ( 0.0000, 0.0000, 0.0000) 38 O 3.208849 6.209951 22.721843 ( 0.0000, 0.0000, 0.0000) 39 O 1.252464 7.756224 21.418177 ( 0.0000, 0.0000, 0.0000) 40 O 5.169424 7.756864 21.435716 ( 0.0000, 0.0000, 0.0000) 41 O 0.035163 6.213926 26.045757 ( 0.0000, 0.0000, 0.0000) 42 O 4.540750 7.743040 24.751505 ( 0.0000, 0.0000, 0.0000) 43 O 1.958999 7.726999 24.836468 ( 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 0.015216 -0.016306 21.447539 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.212108 1.547617 21.452296 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.241783 -0.004231 25.158468 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.036480 1.550796 24.779065 ( 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 0.018382 3.117254 21.448534 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.211846 4.710702 21.462496 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.052816 4.641431 24.741252 ( 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 0.014047 6.212077 21.443725 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210789 7.710360 21.464803 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.052844 7.784557 24.736493 ( 0.0000, 0.0000, 0.0000) 69 O 3.514117 6.209754 26.847193 ( 0.0000, 0.0000, 0.0000) 70 O 3.260027 3.090859 26.802384 ( 0.0000, 0.0000, 0.0000) 71 O 3.269687 -0.017701 26.799519 ( 0.0000, 0.0000, 0.0000) 72 O 1.970738 1.543239 24.761426 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.279515 6.208148 25.196855 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.236145 3.093231 25.160908 ( 0.0000, 0.0000, 0.0000) 75 O -0.282946 6.223879 27.430165 ( 0.0000, 0.0000, 0.0000) 76 H -1.300624 6.215176 27.408577 ( 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 15:37:27 -3.44 +inf -549.865853 3 1 iter: 2 15:38:28 -3.47 -3.10 -550.615725 3 1 iter: 3 15:39:28 -3.62 -2.11 -549.866800 3 1 iter: 4 15:40:28 -4.22 -2.94 -549.840735 3 1 iter: 5 15:41:29 -5.00 -3.91 -549.839947 2 1 iter: 6 15:42:29 -5.46 -3.99 -549.839824 2 1 iter: 7 15:43:29 -5.62 -4.07 -549.839248 2 1 iter: 8 15:44:29 -5.64 -4.01 -549.843927 2 1 iter: 9 15:45:29 -5.99 -3.74 -549.839422 2 1 iter: 10 15:46:30 -6.12 -4.14 -549.841453 2 1 iter: 11 15:47:30 -6.31 -4.18 -549.840982 2 1 iter: 12 15:48:30 -6.62 -4.28 -549.840751 2 1 iter: 13 15:49:30 -7.08 -4.50 -549.840442 2 1 iter: 14 15:50:30 -7.45 -4.72 -549.840687 2 1 Converged after 14 iterations. Dipole moment: (-72.436090, -43.695430, -0.778793) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.722583 Potential: -610.260845 External: +0.000000 XC: -409.618727 Entropy (-ST): -1.761834 Local: +26.197219 -------------------------- Free energy: -550.721604 Extrapolated: -549.840687 Dipole-layer corrected work functions: 5.685033, 8.047825 eV Fermi level: -6.86643 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.02653 0.55477 0 341 -6.95475 0.47166 0 342 -6.83853 0.28713 0 343 -6.82661 0.26783 1 340 -6.94972 0.46465 1 341 -6.88242 0.35992 1 342 -6.86885 0.33736 1 343 -6.83823 0.28665 No gap Forces in eV/Ang: 0 O 0.00153 0.00884 -0.31910 1 O -0.00476 -0.01109 0.51482 2 O -0.44982 -0.00008 -0.64748 3 O 0.44934 -0.00010 -0.64814 4 O 0.00054 0.01322 0.00199 5 O -0.00602 0.02006 0.51237 6 O -0.03238 -0.00612 -0.07424 7 O 0.03934 -0.00689 -0.05714 8 O -0.00467 -0.00633 -0.01554 9 O 0.00935 0.01415 -0.01013 10 O -0.00555 0.00607 -0.01298 11 O 0.00533 -0.00513 -0.00948 12 O -0.03124 0.01721 0.00018 13 O 0.03475 -0.00484 -0.00427 14 O 0.00108 -0.01261 -0.31807 15 O -0.00375 0.01472 0.51430 16 O -0.45281 0.00035 -0.65989 17 O 0.45120 -0.00031 -0.66104 18 O -0.00004 0.00386 0.00804 19 O -0.00518 -0.05105 0.51962 20 O 0.00311 -0.04875 -0.08976 21 O 0.00355 -0.04808 -0.07259 22 O -0.03146 -0.01963 -0.01159 23 O 0.00821 0.01286 0.00691 24 O -0.00643 -0.00859 0.01819 25 O 0.00370 -0.00273 0.00864 26 O 0.00383 -0.02003 -0.02254 27 O 0.04759 0.00613 -0.02557 28 O -0.05510 -0.01058 -0.01792 29 O -0.00058 -0.00310 -0.33508 30 O -0.00387 0.00093 0.46512 31 O -0.45246 -0.00032 -0.65952 32 O 0.45090 0.00035 -0.66096 33 O 0.00252 0.01075 -0.00646 34 O 0.00410 -0.01215 0.55057 35 O 0.00559 0.03934 -0.09459 36 O 0.00275 0.04040 -0.07335 37 O -0.01522 -0.00431 -0.00924 38 O 0.00491 0.00602 0.03604 39 O -0.01868 0.00091 0.00232 40 O -0.00545 -0.00531 0.00488 41 O -0.07665 0.00761 0.12484 42 O 0.01273 0.02929 -0.02026 43 O -0.02261 0.00606 -0.01369 44 O -0.00112 -0.00858 1.41514 45 O -0.00162 0.01136 1.41629 46 O -0.00064 0.00098 1.48472 47 Ru -0.00084 -0.00661 1.62970 48 Ru 0.00477 -0.00152 -2.38304 49 Ru 0.01599 -0.04832 0.37179 50 Ru 0.00389 0.00489 -0.22341 51 Ru 0.00061 -0.01075 -0.00289 52 Ru -0.01296 0.00332 0.01589 53 Ti 0.00398 0.01875 0.00685 54 Ru -0.01465 -0.02198 0.06255 55 Ru -0.00109 0.00675 1.62990 56 Ru 0.00490 -0.06092 -2.42110 57 Ru 0.01125 0.02177 0.36965 58 Ru -0.00536 0.00226 -0.27525 59 Ru 0.00031 0.01753 -0.00868 60 Ru -0.00079 -0.00516 0.02283 61 Ru -0.02539 -0.02504 0.01498 62 Ru 0.00130 -0.00041 1.65176 63 Ru 0.00495 0.06160 -2.41986 64 Ru 0.00629 -0.00859 -0.05579 65 Ru -0.00964 0.00441 -0.27553 66 Ru 0.00573 0.00656 0.01561 67 Ru 0.00484 -0.00756 0.01286 68 Ru 0.00565 -0.00534 0.01212 69 O -0.04557 0.00273 -0.05354 70 O 0.00532 0.00704 -0.01774 71 O -0.01116 0.00083 -0.00737 72 O -0.01832 0.00025 -0.00371 73 Ti -0.02242 0.01448 -0.12901 74 Ti -0.00655 0.02315 0.00089 75 O 0.02024 -0.00648 -0.10718 76 H 0.00478 0.00088 -0.00996 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru OOTi O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206508 0.003261 20.167444 ( 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 0.049292 -0.012322 23.427078 ( 0.0000, 0.0000, 0.0000) 9 O 3.204197 -0.031196 22.565388 ( 0.0000, 0.0000, 0.0000) 10 O 1.234415 1.543870 21.436769 ( 0.0000, 0.0000, 0.0000) 11 O 5.190567 1.550148 21.458732 ( 0.0000, 0.0000, 0.0000) 12 O 0.036439 0.020124 25.842885 ( 0.0000, 0.0000, 0.0000) 13 O 4.505127 1.550512 24.736557 ( 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 3.205313 3.085709 20.167484 ( 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 0.059391 3.116078 23.429970 ( 0.0000, 0.0000, 0.0000) 23 O 3.205069 3.121789 22.565312 ( 0.0000, 0.0000, 0.0000) 24 O 1.255819 4.668166 21.412156 ( 0.0000, 0.0000, 0.0000) 25 O 5.170203 4.665575 21.438045 ( 0.0000, 0.0000, 0.0000) 26 O 0.033695 3.077712 25.848489 ( 0.0000, 0.0000, 0.0000) 27 O 4.538983 4.672439 24.755933 ( 0.0000, 0.0000, 0.0000) 28 O 1.958001 4.697907 24.839001 ( 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 3.211051 6.210936 20.126764 ( 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 0.050800 6.208865 23.414714 ( 0.0000, 0.0000, 0.0000) 38 O 3.209444 6.209456 22.718465 ( 0.0000, 0.0000, 0.0000) 39 O 1.252841 7.755049 21.417309 ( 0.0000, 0.0000, 0.0000) 40 O 5.170463 7.757078 21.435693 ( 0.0000, 0.0000, 0.0000) 41 O 0.031591 6.215538 26.051294 ( 0.0000, 0.0000, 0.0000) 42 O 4.537581 7.744083 24.750391 ( 0.0000, 0.0000, 0.0000) 43 O 1.957625 7.731079 24.831424 ( 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 0.015592 -0.018131 21.447558 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211649 1.544785 21.452640 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.242409 -0.001382 25.159183 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.038302 1.552801 24.779097 ( 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 0.017687 3.115480 21.447823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.213043 4.705813 21.463316 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.052716 4.643235 24.740170 ( 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 0.015251 6.210389 21.442833 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210997 7.710328 21.463781 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.051355 7.786963 24.736501 ( 0.0000, 0.0000, 0.0000) 69 O 3.493400 6.207612 26.832752 ( 0.0000, 0.0000, 0.0000) 70 O 3.262468 3.093803 26.799204 ( 0.0000, 0.0000, 0.0000) 71 O 3.269315 -0.016210 26.799947 ( 0.0000, 0.0000, 0.0000) 72 O 1.971993 1.546681 24.761063 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.272872 6.211773 25.177657 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.239111 3.095606 25.158462 ( 0.0000, 0.0000, 0.0000) 75 O -0.316075 6.222492 27.429210 ( 0.0000, 0.0000, 0.0000) 76 H -1.334229 6.210545 27.387381 ( 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 15:52:41 -2.16 +inf -549.890160 3 1 iter: 2 15:53:42 -2.80 -2.72 -550.917807 4 1 iter: 3 15:54:43 -3.02 -2.12 -550.254064 3 1 iter: 4 15:55:43 -3.53 -2.23 -549.848914 3 1 iter: 5 15:56:43 -3.98 -3.33 -549.845758 3 1 iter: 6 15:57:43 -4.34 -3.40 -549.838407 3 1 iter: 7 15:58:44 -4.48 -3.23 -549.838613 3 1 iter: 8 15:59:44 -4.47 -3.29 -549.849611 3 1 iter: 9 16:00:44 -4.65 -3.26 -549.841691 3 1 iter: 10 16:01:44 -4.88 -3.61 -549.845298 2 1 iter: 11 16:02:44 -5.18 -3.59 -549.841807 2 1 iter: 12 16:03:44 -5.36 -3.91 -549.847481 2 1 iter: 13 16:04:44 -5.89 -3.54 -549.843583 2 1 iter: 14 16:05:44 -5.90 -3.87 -549.842575 2 1 iter: 15 16:06:45 -6.07 -4.24 -549.842497 2 1 iter: 16 16:07:45 -6.00 -4.11 -549.841202 2 1 iter: 17 16:08:46 -6.28 -4.02 -549.840999 2 1 iter: 18 16:09:46 -6.37 -4.05 -549.845468 2 1 iter: 19 16:10:46 -6.29 -3.78 -549.841787 2 1 iter: 20 16:11:47 -6.91 -4.46 -549.841991 2 1 iter: 21 16:12:47 -7.11 -4.57 -549.842376 2 1 iter: 22 16:13:47 -7.40 -4.55 -549.842276 2 1 iter: 23 16:14:47 -7.51 -4.70 -549.842160 2 1 Converged after 23 iterations. Dipole moment: (-72.611294, -43.912195, -0.782657) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.205832 Potential: -610.667675 External: +0.000000 XC: -409.691867 Entropy (-ST): -1.764257 Local: +26.193678 -------------------------- Free energy: -550.724289 Extrapolated: -549.842160 Dipole-layer corrected work functions: 5.685772, 8.060286 eV Fermi level: -6.87303 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.03273 0.55440 0 341 -6.96076 0.47084 0 342 -6.84513 0.28713 0 343 -6.83428 0.26955 1 340 -6.95554 0.46354 1 341 -6.88841 0.35892 1 342 -6.87500 0.33662 1 343 -6.84557 0.28785 No gap Forces in eV/Ang: 0 O 0.00173 0.00804 -0.31880 1 O -0.00366 -0.01016 0.51344 2 O -0.45041 0.00002 -0.64803 3 O 0.45007 -0.00000 -0.64864 4 O 0.02080 0.01146 -0.00543 5 O -0.00291 0.01124 0.50867 6 O -0.03180 -0.00866 -0.07529 7 O 0.03753 -0.00874 -0.06096 8 O -0.01768 -0.02103 -0.03177 9 O 0.00954 -0.01499 -0.01941 10 O 0.03295 0.02390 -0.02431 11 O -0.03603 0.00043 0.02241 12 O -0.03310 0.05357 -0.00456 13 O 0.03858 -0.01047 -0.00458 14 O 0.00141 -0.01493 -0.31863 15 O -0.00262 0.01484 0.51459 16 O -0.45331 0.00024 -0.66013 17 O 0.45171 -0.00058 -0.66137 18 O 0.01138 0.01963 0.00581 19 O -0.00414 -0.05478 0.51665 20 O 0.00180 -0.05173 -0.08988 21 O 0.00536 -0.04750 -0.07167 22 O -0.02981 -0.00663 -0.01174 23 O -0.00281 0.01570 -0.01291 24 O 0.00924 -0.00439 0.01769 25 O -0.01431 -0.00243 -0.01957 26 O 0.01929 -0.02853 -0.01209 27 O 0.02377 0.02397 -0.04098 28 O -0.02042 -0.02260 -0.01985 29 O -0.00102 -0.00350 -0.33599 30 O -0.00615 0.00169 0.46677 31 O -0.45310 -0.00033 -0.65981 32 O 0.45143 0.00049 -0.66120 33 O -0.01923 -0.00023 -0.00053 34 O 0.00518 -0.01964 0.54822 35 O 0.00435 0.03868 -0.09477 36 O 0.00430 0.03587 -0.07234 37 O -0.02604 -0.00443 -0.01651 38 O 0.00478 -0.00931 0.05242 39 O -0.00685 0.00397 0.00745 40 O -0.02333 -0.02559 -0.00080 41 O -0.03383 0.01071 0.16449 42 O 0.05343 0.04644 -0.03310 43 O -0.03565 -0.01552 -0.01850 44 O -0.00124 -0.00737 1.41255 45 O -0.00142 0.01135 1.41389 46 O -0.00060 0.00129 1.48085 47 Ru -0.00072 -0.00630 1.62939 48 Ru 0.00408 -0.00216 -2.38694 49 Ru 0.01147 -0.04823 0.36511 50 Ru 0.00418 0.00617 -0.22344 51 Ru 0.00298 0.00789 -0.00830 52 Ru -0.00719 0.01980 0.01660 53 Ti 0.00342 0.01221 0.00427 54 Ru -0.03232 -0.02663 0.04673 55 Ru -0.00099 0.00641 1.62986 56 Ru 0.00484 -0.06003 -2.42486 57 Ru 0.00660 0.01373 0.37064 58 Ru -0.00575 0.00519 -0.28040 59 Ru 0.01689 0.01365 -0.00778 60 Ru -0.00667 -0.01008 -0.01058 61 Ru -0.07135 -0.00753 0.03782 62 Ru 0.00121 -0.00061 1.65148 63 Ru 0.00537 0.06080 -2.42277 64 Ru 0.01550 -0.01344 -0.04001 65 Ru -0.01052 0.00635 -0.27723 66 Ru -0.00497 0.01808 0.02891 67 Ru 0.01275 0.00433 0.00269 68 Ru -0.02563 -0.04995 0.02876 69 O -0.04317 0.01842 -0.09035 70 O 0.00454 -0.00682 0.01383 71 O -0.01394 -0.00507 -0.00370 72 O -0.01775 -0.00469 0.00621 73 Ti 0.00533 0.00492 0.00667 74 Ti -0.00459 0.02024 -0.00096 75 O 0.01448 -0.00757 -0.16334 76 H -0.00178 0.00535 -0.00064 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru OOTi O O O O Ru O Ti Ou 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 3.205889 0.002855 20.167319 ( 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 0.049366 -0.011501 23.426965 ( 0.0000, 0.0000, 0.0000) 9 O 3.204715 -0.031045 22.565312 ( 0.0000, 0.0000, 0.0000) 10 O 1.233459 1.542750 21.436905 ( 0.0000, 0.0000, 0.0000) 11 O 5.191662 1.549450 21.457489 ( 0.0000, 0.0000, 0.0000) 12 O 0.036333 0.019890 25.842176 ( 0.0000, 0.0000, 0.0000) 13 O 4.506194 1.550622 24.737045 ( 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 3.204735 3.084017 20.167855 ( 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 0.057735 3.115150 23.429211 ( 0.0000, 0.0000, 0.0000) 23 O 3.206420 3.120028 22.566285 ( 0.0000, 0.0000, 0.0000) 24 O 1.256058 4.666673 21.412778 ( 0.0000, 0.0000, 0.0000) 25 O 5.170935 4.664552 21.438890 ( 0.0000, 0.0000, 0.0000) 26 O 0.033978 3.078646 25.847646 ( 0.0000, 0.0000, 0.0000) 27 O 4.540508 4.673236 24.754254 ( 0.0000, 0.0000, 0.0000) 28 O 1.955496 4.698166 24.834249 ( 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 3.212207 6.210274 20.126626 ( 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 0.051094 6.209607 23.414106 ( 0.0000, 0.0000, 0.0000) 38 O 3.210120 6.208964 22.718774 ( 0.0000, 0.0000, 0.0000) 39 O 1.252720 7.754547 21.416841 ( 0.0000, 0.0000, 0.0000) 40 O 5.170900 7.756586 21.435155 ( 0.0000, 0.0000, 0.0000) 41 O 0.029177 6.216476 26.057045 ( 0.0000, 0.0000, 0.0000) 42 O 4.536254 7.745559 24.749318 ( 0.0000, 0.0000, 0.0000) 43 O 1.956279 7.732987 24.828302 ( 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 0.015498 -0.018924 21.447271 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210842 1.543392 21.453158 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.242198 0.000566 25.159708 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.038702 1.553304 24.779941 ( 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 0.017454 3.114966 21.447444 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.213992 4.703604 21.463595 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.051438 4.643654 24.740246 ( 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 0.016336 6.209686 21.442873 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211386 7.709402 21.463178 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.050079 7.787884 24.736870 ( 0.0000, 0.0000, 0.0000) 69 O 3.480290 6.207171 26.822956 ( 0.0000, 0.0000, 0.0000) 70 O 3.264133 3.095746 26.797446 ( 0.0000, 0.0000, 0.0000) 71 O 3.269093 -0.016364 26.800186 ( 0.0000, 0.0000, 0.0000) 72 O 1.972552 1.548034 24.760783 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.268472 6.213787 25.166643 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.240541 3.097356 25.157097 ( 0.0000, 0.0000, 0.0000) 75 O -0.335273 6.221741 27.427171 ( 0.0000, 0.0000, 0.0000) 76 H -1.354162 6.207658 27.373842 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:16:58 -2.60 +inf -550.145690 4 1 iter: 2 16:18:00 -2.12 -2.42 -573.260427 34 1 iter: 3 16:19:00 -2.40 -1.49 -550.121408 4 1 iter: 4 16:20:01 -2.88 -2.34 -549.852830 3 1 iter: 5 16:21:01 -3.66 -2.93 -549.841102 3 1 iter: 6 16:22:01 -3.95 -3.14 -549.844781 2 1 iter: 7 16:23:02 -4.52 -3.66 -549.842172 2 1 iter: 8 16:24:02 -4.64 -3.57 -549.844297 2 1 iter: 9 16:25:02 -4.81 -3.76 -549.846043 2 1 iter: 10 16:26:03 -4.98 -3.63 -549.844837 3 1 iter: 11 16:27:03 -5.21 -3.51 -549.841417 3 1 iter: 12 16:28:03 -5.48 -3.83 -549.845528 2 1 iter: 13 16:29:04 -6.03 -3.89 -549.844113 2 1 iter: 14 16:30:04 -6.35 -4.19 -549.843680 2 1 iter: 15 16:31:04 -6.45 -4.39 -549.843953 2 1 iter: 16 16:32:04 -6.53 -4.30 -549.843551 2 1 iter: 17 16:33:04 -6.68 -4.40 -549.842744 2 1 iter: 18 16:34:05 -7.01 -4.30 -549.843959 2 1 iter: 19 16:35:05 -6.87 -4.43 -549.843343 2 1 iter: 20 16:36:05 -6.72 -4.65 -549.843077 2 1 iter: 21 16:37:05 -6.99 -4.46 -549.843331 2 1 iter: 22 16:38:06 -7.39 -4.79 -549.843342 2 1 iter: 23 16:39:06 -7.73 -4.70 -549.843300 2 1 Converged after 23 iterations. Dipole moment: (-72.676373, -43.987867, -0.782856) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.654669 Potential: -611.011804 External: +0.000000 XC: -409.783930 Entropy (-ST): -1.763468 Local: +26.179499 -------------------------- Free energy: -550.725034 Extrapolated: -549.843300 Dipole-layer corrected work functions: 5.685906, 8.061024 eV Fermi level: -6.87347 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.03316 0.55440 0 341 -6.96124 0.47090 0 342 -6.84591 0.28770 0 343 -6.83482 0.26971 1 340 -6.95571 0.46317 1 341 -6.88860 0.35852 1 342 -6.87518 0.33619 1 343 -6.84619 0.28816 No gap Forces in eV/Ang: 0 O 0.00188 0.00767 -0.31833 1 O -0.00342 -0.01022 0.51298 2 O -0.45051 0.00009 -0.64818 3 O 0.45015 0.00005 -0.64883 4 O 0.02433 0.00453 -0.00423 5 O -0.00247 0.00688 0.50504 6 O -0.03145 -0.00942 -0.07589 7 O 0.03703 -0.00925 -0.06221 8 O -0.02191 -0.02463 -0.02959 9 O 0.00651 -0.03172 -0.02095 10 O 0.05289 0.03253 -0.02447 11 O -0.06414 -0.00034 0.02553 12 O -0.03080 0.05239 0.00596 13 O 0.01598 -0.00663 -0.00048 14 O 0.00153 -0.01586 -0.31856 15 O -0.00227 0.01544 0.51499 16 O -0.45330 0.00048 -0.66032 17 O 0.45175 -0.00046 -0.66156 18 O 0.01531 0.02560 0.00503 19 O -0.00299 -0.05539 0.51502 20 O 0.00147 -0.05371 -0.08930 21 O 0.00565 -0.04738 -0.07056 22 O -0.02831 -0.00784 -0.01064 23 O -0.00555 0.01426 -0.01486 24 O 0.01973 -0.00321 0.01237 25 O -0.02528 -0.00211 -0.03137 26 O 0.01951 -0.02791 0.00752 27 O -0.02793 0.03559 -0.03978 28 O 0.00775 -0.02613 -0.02812 29 O -0.00127 -0.00356 -0.33634 30 O -0.00683 0.00204 0.46634 31 O -0.45316 -0.00065 -0.65999 32 O 0.45145 0.00029 -0.66135 33 O -0.02475 -0.01027 0.00987 34 O 0.00793 -0.02439 0.55075 35 O 0.00406 0.03904 -0.09488 36 O 0.00455 0.03398 -0.07175 37 O -0.03189 -0.00260 -0.00441 38 O 0.00484 -0.01632 0.04419 39 O 0.00941 0.00661 0.01019 40 O -0.02505 -0.02646 0.00194 41 O -0.01382 0.00413 0.09064 42 O 0.06228 0.04260 -0.03365 43 O -0.03954 -0.01076 -0.02763 44 O -0.00124 -0.00735 1.41251 45 O -0.00138 0.01189 1.41376 46 O -0.00066 0.00121 1.48058 47 Ru -0.00067 -0.00663 1.62924 48 Ru 0.00392 -0.00230 -2.38742 49 Ru 0.01064 -0.04856 0.36340 50 Ru 0.00402 0.00692 -0.22438 51 Ru 0.00298 0.01312 -0.00393 52 Ru 0.00801 0.03100 0.00658 53 Ti 0.00317 0.00136 -0.00454 54 Ru -0.02696 -0.02344 0.01079 55 Ru -0.00092 0.00676 1.62984 56 Ru 0.00484 -0.05980 -2.42624 57 Ru 0.00515 0.01164 0.37254 58 Ru -0.00626 0.00756 -0.28192 59 Ru 0.02205 0.00755 -0.00228 60 Ru -0.01349 0.00555 -0.01936 61 Ru -0.06835 0.01286 0.03285 62 Ru 0.00120 -0.00074 1.65156 63 Ru 0.00552 0.06041 -2.42374 64 Ru 0.01810 -0.01513 -0.03988 65 Ru -0.01111 0.00510 -0.27773 66 Ru -0.01982 0.01958 0.02855 67 Ru 0.01248 0.01305 0.00773 68 Ru -0.04244 -0.07496 0.02875 69 O -0.01735 -0.01329 -0.03014 70 O -0.00259 -0.01190 0.02743 71 O -0.01409 -0.00110 0.00095 72 O -0.00932 0.00186 0.01399 73 Ti 0.00444 -0.00624 0.04866 74 Ti -0.01089 0.00850 -0.00373 75 O 0.02985 0.00490 -0.09361 76 H 0.01448 0.00930 0.01051 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru OOTi O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206923 0.003605 20.167573 ( 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 0.048048 -0.012514 23.425814 ( 0.0000, 0.0000, 0.0000) 9 O 3.205436 -0.031857 22.564156 ( 0.0000, 0.0000, 0.0000) 10 O 1.233743 1.543719 21.436179 ( 0.0000, 0.0000, 0.0000) 11 O 5.190367 1.550213 21.459306 ( 0.0000, 0.0000, 0.0000) 12 O 0.036052 0.021542 25.842858 ( 0.0000, 0.0000, 0.0000) 13 O 4.506925 1.549792 24.736618 ( 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 3.205274 3.085914 20.168287 ( 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 0.056423 3.115109 23.429128 ( 0.0000, 0.0000, 0.0000) 23 O 3.204972 3.122271 22.565225 ( 0.0000, 0.0000, 0.0000) 24 O 1.256183 4.667173 21.413530 ( 0.0000, 0.0000, 0.0000) 25 O 5.170870 4.665514 21.438127 ( 0.0000, 0.0000, 0.0000) 26 O 0.035110 3.077183 25.847381 ( 0.0000, 0.0000, 0.0000) 27 O 4.541444 4.673652 24.753668 ( 0.0000, 0.0000, 0.0000) 28 O 1.954440 4.696685 24.833606 ( 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 3.210663 6.210985 20.125678 ( 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 0.050210 6.209120 23.413996 ( 0.0000, 0.0000, 0.0000) 38 O 3.210581 6.209010 22.722689 ( 0.0000, 0.0000, 0.0000) 39 O 1.252265 7.754936 21.417101 ( 0.0000, 0.0000, 0.0000) 40 O 5.170467 7.755591 21.434461 ( 0.0000, 0.0000, 0.0000) 41 O 0.028071 6.216381 26.057989 ( 0.0000, 0.0000, 0.0000) 42 O 4.537709 7.746785 24.749237 ( 0.0000, 0.0000, 0.0000) 43 O 1.955222 7.732105 24.828668 ( 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 0.014933 -0.018460 21.446894 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210042 1.544327 21.453492 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.241116 0.000432 25.159622 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.037422 1.551943 24.781252 ( 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 0.017668 3.115957 21.447537 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.213955 4.705516 21.463770 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.049816 4.642270 24.741018 ( 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 0.016542 6.210380 21.443821 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211781 7.708261 21.463688 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.049636 7.786762 24.737329 ( 0.0000, 0.0000, 0.0000) 69 O 3.481356 6.208367 26.824459 ( 0.0000, 0.0000, 0.0000) 70 O 3.263745 3.095789 26.797715 ( 0.0000, 0.0000, 0.0000) 71 O 3.268705 -0.018044 26.799977 ( 0.0000, 0.0000, 0.0000) 72 O 1.971825 1.546871 24.760308 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.268617 6.213202 25.169626 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.239426 3.097438 25.157286 ( 0.0000, 0.0000, 0.0000) 75 O -0.321204 6.222576 27.425665 ( 0.0000, 0.0000, 0.0000) 76 H -1.339179 6.208767 27.382210 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:41:18 -3.01 +inf -550.008848 3 1 iter: 2 16:42:18 -2.43 -2.56 -563.249489 4 1 iter: 3 16:43:18 -2.61 -1.57 -549.867753 4 1 iter: 4 16:44:18 -3.22 -2.76 -549.852922 3 1 iter: 5 16:45:19 -3.98 -3.18 -549.845579 3 1 iter: 6 16:46:19 -4.27 -3.41 -549.849619 2 1 iter: 7 16:47:19 -4.77 -3.73 -549.848462 2 1 iter: 8 16:48:19 -4.91 -3.83 -549.850633 2 1 iter: 9 16:49:19 -5.14 -3.65 -549.846825 2 1 iter: 10 16:50:19 -5.39 -4.01 -549.847087 3 1 iter: 11 16:51:20 -5.55 -3.71 -549.844396 3 1 iter: 12 16:52:20 -5.78 -3.69 -549.850902 2 1 iter: 13 16:53:20 -5.99 -3.65 -549.846198 2 1 iter: 14 16:54:20 -6.19 -4.18 -549.845796 2 1 iter: 15 16:55:20 -6.54 -4.05 -549.846560 2 1 iter: 16 16:56:20 -6.54 -4.45 -549.847077 2 1 iter: 17 16:57:21 -7.01 -4.34 -549.846526 2 1 iter: 18 16:58:21 -6.72 -4.46 -549.847358 2 1 iter: 19 16:59:21 -7.33 -4.65 -549.847033 2 1 iter: 20 17:00:21 -7.23 -4.91 -549.847113 2 1 iter: 21 17:01:21 -7.38 -4.95 -549.847528 2 1 iter: 22 17:02:21 -7.76 -4.52 -549.847278 2 1 Converged after 22 iterations. Dipole moment: (-72.182485, -43.895279, -0.777966) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.764118 Potential: -611.068724 External: +0.000000 XC: -409.845854 Entropy (-ST): -1.759096 Local: +26.182730 -------------------------- Free energy: -550.726825 Extrapolated: -549.847278 Dipole-layer corrected work functions: 5.685438, 8.045720 eV Fermi level: -6.86558 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.02572 0.55481 0 341 -6.95398 0.47177 0 342 -6.83871 0.28881 0 343 -6.82619 0.26853 1 340 -6.94841 0.46400 1 341 -6.88092 0.35886 1 342 -6.86735 0.33629 1 343 -6.83791 0.28751 No gap Forces in eV/Ang: 0 O 0.00196 0.00808 -0.31874 1 O -0.00405 -0.01052 0.51361 2 O -0.45049 -0.00008 -0.64784 3 O 0.45001 -0.00011 -0.64858 4 O 0.01379 0.00043 0.00260 5 O -0.00475 0.00993 0.50487 6 O -0.03173 -0.00800 -0.07562 7 O 0.03819 -0.00819 -0.06005 8 O -0.01384 -0.01694 -0.00994 9 O 0.00060 -0.02344 -0.01216 10 O 0.03682 0.02214 -0.01564 11 O -0.04446 -0.00008 0.00855 12 O -0.02247 0.01782 0.02764 13 O -0.01653 0.00110 0.00208 14 O 0.00142 -0.01507 -0.31863 15 O -0.00287 0.01518 0.51548 16 O -0.45323 0.00050 -0.66038 17 O 0.45175 -0.00043 -0.66153 18 O 0.00914 0.01557 0.00611 19 O -0.00221 -0.05295 0.51588 20 O 0.00255 -0.05335 -0.08939 21 O 0.00409 -0.04829 -0.07127 22 O -0.02682 -0.01239 -0.01293 23 O 0.00035 0.00729 -0.00105 24 O 0.01303 0.00318 0.00677 25 O -0.02077 0.00030 -0.02137 26 O 0.00473 -0.02151 0.02753 27 O -0.06534 0.02855 -0.02642 28 O 0.02075 -0.01561 -0.02567 29 O -0.00117 -0.00333 -0.33611 30 O -0.00568 0.00218 0.46523 31 O -0.45305 -0.00052 -0.65999 32 O 0.45142 0.00042 -0.66134 33 O -0.01501 -0.00616 0.01429 34 O 0.01011 -0.02350 0.55433 35 O 0.00486 0.03992 -0.09507 36 O 0.00335 0.03626 -0.07250 37 O -0.02903 -0.00201 0.01757 38 O 0.00213 -0.01075 0.02938 39 O 0.01754 0.00565 0.00984 40 O -0.01241 -0.00931 0.00807 41 O 0.01197 -0.00240 -0.05388 42 O 0.02191 0.02391 -0.02600 43 O -0.02129 -0.01011 -0.02417 44 O -0.00116 -0.00768 1.41438 45 O -0.00150 0.01149 1.41558 46 O -0.00075 0.00119 1.48363 47 Ru -0.00069 -0.00669 1.62848 48 Ru 0.00434 -0.00236 -2.38567 49 Ru 0.01311 -0.04847 0.36727 50 Ru 0.00352 0.00624 -0.22540 51 Ru 0.00118 0.01264 0.00291 52 Ru 0.02067 0.02427 -0.00498 53 Ti 0.00378 -0.00115 -0.01127 54 Ru -0.00475 -0.01322 -0.02087 55 Ru -0.00090 0.00653 1.62905 56 Ru 0.00486 -0.06097 -2.42432 57 Ru 0.00747 0.01579 0.37428 58 Ru -0.00675 0.00747 -0.28003 59 Ru 0.00735 -0.00547 0.00229 60 Ru -0.01326 0.01978 -0.00912 61 Ru -0.02757 0.01634 0.00423 62 Ru 0.00122 -0.00034 1.65084 63 Ru 0.00527 0.06167 -2.42266 64 Ru 0.01371 -0.01321 -0.05128 65 Ru -0.01094 0.00344 -0.27757 66 Ru -0.02470 0.00758 0.01358 67 Ru 0.00145 0.01465 0.01390 68 Ru -0.03391 -0.04673 0.01041 69 O -0.00344 -0.01304 -0.00854 70 O 0.00087 -0.01072 0.01426 71 O -0.01138 0.01065 0.00547 72 O -0.00277 0.00827 0.01142 73 Ti -0.00044 0.00317 0.00241 74 Ti -0.01636 -0.00642 -0.00496 75 O -0.00790 -0.00075 0.03558 76 H 0.00555 0.00721 0.02831 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207975 0.004204 20.167960 ( 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 0.046992 -0.013832 23.425163 ( 0.0000, 0.0000, 0.0000) 9 O 3.205626 -0.032853 22.563196 ( 0.0000, 0.0000, 0.0000) 10 O 1.234752 1.544950 21.435623 ( 0.0000, 0.0000, 0.0000) 11 O 5.188647 1.550972 21.461043 ( 0.0000, 0.0000, 0.0000) 12 O 0.035514 0.022477 25.843832 ( 0.0000, 0.0000, 0.0000) 13 O 4.506595 1.549173 24.736688 ( 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 3.205947 3.087402 20.168447 ( 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 0.055693 3.115091 23.429134 ( 0.0000, 0.0000, 0.0000) 23 O 3.203893 3.124536 22.564279 ( 0.0000, 0.0000, 0.0000) 24 O 1.256442 4.668306 21.413689 ( 0.0000, 0.0000, 0.0000) 25 O 5.170135 4.666607 21.437052 ( 0.0000, 0.0000, 0.0000) 26 O 0.035726 3.075729 25.848072 ( 0.0000, 0.0000, 0.0000) 27 O 4.540292 4.674054 24.753465 ( 0.0000, 0.0000, 0.0000) 28 O 1.954736 4.695292 24.833394 ( 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 3.209267 6.211666 20.125473 ( 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 0.048830 6.208687 23.414360 ( 0.0000, 0.0000, 0.0000) 38 O 3.210570 6.208805 22.726232 ( 0.0000, 0.0000, 0.0000) 39 O 1.252169 7.755582 21.417574 ( 0.0000, 0.0000, 0.0000) 40 O 5.169872 7.755058 21.434624 ( 0.0000, 0.0000, 0.0000) 41 O 0.028433 6.216092 26.055767 ( 0.0000, 0.0000, 0.0000) 42 O 4.538872 7.747209 24.749155 ( 0.0000, 0.0000, 0.0000) 43 O 1.954392 7.730676 24.828936 ( 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 0.014642 -0.017623 21.446905 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210272 1.545735 21.453481 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.240342 -0.000576 25.159253 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.036438 1.550788 24.781433 ( 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 0.017944 3.116728 21.447793 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.213347 4.708036 21.463894 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.048842 4.641353 24.741515 ( 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 0.015869 6.211198 21.444385 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211721 7.707853 21.464716 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.049169 7.785254 24.737441 ( 0.0000, 0.0000, 0.0000) 69 O 3.485230 6.209288 26.828058 ( 0.0000, 0.0000, 0.0000) 70 O 3.263169 3.095566 26.798125 ( 0.0000, 0.0000, 0.0000) 71 O 3.268448 -0.018505 26.799847 ( 0.0000, 0.0000, 0.0000) 72 O 1.971084 1.546034 24.760277 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.269866 6.212452 25.174037 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.238171 3.096864 25.157485 ( 0.0000, 0.0000, 0.0000) 75 O -0.305571 6.223573 27.425594 ( 0.0000, 0.0000, 0.0000) 76 H -1.322094 6.210380 27.392881 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:04:33 -2.93 +inf -550.054747 3 1 iter: 2 17:05:34 -2.03 -2.36 -579.772117 4 1 iter: 3 17:06:34 -2.50 -1.33 -553.882938 4 1 iter: 4 17:07:34 -2.42 -1.83 -549.909937 3 1 iter: 5 17:08:35 -3.23 -2.82 -549.864833 3 1 iter: 6 17:09:35 -3.90 -3.07 -549.858406 3 1 iter: 7 17:10:35 -4.16 -3.40 -549.846738 2 1 iter: 8 17:11:35 -4.82 -3.37 -549.857453 3 1 iter: 9 17:12:36 -4.83 -3.46 -549.857400 3 1 iter: 10 17:13:36 -5.14 -3.40 -549.853219 2 1 iter: 11 17:14:36 -5.27 -3.64 -549.853852 3 1 iter: 12 17:15:41 -5.35 -3.43 -549.851129 3 1 iter: 13 17:16:41 -5.49 -3.77 -549.846890 2 1 iter: 14 17:17:41 -5.84 -3.89 -549.848639 2 1 iter: 15 17:18:42 -5.90 -4.27 -549.846750 2 1 iter: 16 17:19:42 -6.32 -3.94 -549.848179 2 1 iter: 17 17:20:42 -6.47 -4.35 -549.849228 2 1 iter: 18 17:21:43 -6.50 -4.14 -549.848401 2 1 iter: 19 17:22:43 -7.03 -4.55 -549.848167 2 1 iter: 20 17:23:44 -7.12 -4.48 -549.848832 2 1 iter: 21 17:24:44 -7.55 -4.72 -549.848877 2 1 Converged after 21 iterations. Dipole moment: (-71.764416, -43.772875, -0.775076) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.504545 Potential: -610.849066 External: +0.000000 XC: -409.814993 Entropy (-ST): -1.757172 Local: +26.189223 -------------------------- Free energy: -550.727463 Extrapolated: -549.848877 Dipole-layer corrected work functions: 5.685211, 8.036726 eV Fermi level: -6.86097 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.02124 0.55494 0 341 -6.94965 0.47216 0 342 -6.83409 0.28880 0 343 -6.82076 0.26721 1 340 -6.94421 0.46457 1 341 -6.87646 0.35909 1 342 -6.86272 0.33625 1 343 -6.83278 0.28667 No gap Forces in eV/Ang: 0 O 0.00196 0.00834 -0.31864 1 O -0.00462 -0.01066 0.51534 2 O -0.44992 -0.00013 -0.64754 3 O 0.44941 -0.00015 -0.64832 4 O 0.00366 -0.00038 0.00516 5 O -0.00643 0.01483 0.50825 6 O -0.03205 -0.00693 -0.07458 7 O 0.03919 -0.00760 -0.05735 8 O -0.00241 -0.00309 0.00368 9 O -0.00212 -0.00020 -0.00080 10 O 0.00741 0.00977 -0.00912 11 O -0.00452 -0.00073 -0.00529 12 O -0.01443 -0.00761 0.02430 13 O -0.02510 0.00441 -0.00044 14 O 0.00130 -0.01391 -0.31839 15 O -0.00337 0.01505 0.51647 16 O -0.45268 0.00045 -0.66027 17 O 0.45121 -0.00040 -0.66142 18 O 0.00375 0.01347 0.00501 19 O -0.00182 -0.05178 0.51846 20 O 0.00319 -0.05194 -0.08888 21 O 0.00321 -0.04924 -0.07115 22 O -0.02688 -0.01181 -0.01367 23 O 0.00230 0.00475 0.00809 24 O -0.00508 0.00697 0.00564 25 O -0.00545 0.00114 -0.00632 26 O -0.00824 -0.00937 0.01600 27 O -0.04954 0.01540 -0.01795 28 O 0.00407 -0.00629 -0.01844 29 O -0.00102 -0.00311 -0.33547 30 O -0.00476 0.00179 0.46581 31 O -0.45247 -0.00041 -0.65986 32 O 0.45087 0.00045 -0.66123 33 O -0.00578 0.00260 0.00791 34 O 0.00970 -0.02018 0.55701 35 O 0.00523 0.03997 -0.09423 36 O 0.00283 0.03883 -0.07208 37 O -0.02110 -0.00530 0.01987 38 O 0.00372 -0.00158 0.00905 39 O 0.00936 0.00013 0.00797 40 O -0.00071 0.00830 0.00770 41 O 0.01539 -0.01031 -0.09354 42 O -0.01581 0.01395 -0.01570 43 O -0.00359 -0.00272 -0.01791 44 O -0.00113 -0.00797 1.41370 45 O -0.00159 0.01140 1.41494 46 O -0.00079 0.00104 1.48392 47 Ru -0.00074 -0.00660 1.62786 48 Ru 0.00467 -0.00231 -2.38486 49 Ru 0.01482 -0.04888 0.37262 50 Ru 0.00312 0.00546 -0.22492 51 Ru 0.00065 0.00637 0.00203 52 Ru 0.01417 0.00865 -0.00650 53 Ti 0.00046 0.00533 -0.00383 54 Ru 0.00343 -0.00752 -0.02201 55 Ru -0.00091 0.00644 1.62841 56 Ru 0.00486 -0.06187 -2.42325 57 Ru 0.00928 0.01812 0.37506 58 Ru -0.00702 0.00594 -0.27842 59 Ru -0.00724 -0.00661 0.00028 60 Ru -0.00691 0.01929 0.00433 61 Ru -0.00392 -0.00091 -0.01082 62 Ru 0.00125 -0.00021 1.65025 63 Ru 0.00513 0.06278 -2.42204 64 Ru 0.01085 -0.01115 -0.05623 65 Ru -0.01051 0.00313 -0.27689 66 Ru -0.01349 -0.00313 0.00325 67 Ru -0.00535 0.00047 0.01232 68 Ru -0.01276 -0.00431 -0.00039 69 O -0.00143 -0.00277 -0.03326 70 O 0.00386 -0.00966 0.00611 71 O -0.01077 0.01287 -0.00407 72 O -0.00289 0.00417 0.00393 73 Ti -0.01064 0.00573 -0.02250 74 Ti -0.01544 -0.00909 -0.00357 75 O -0.00047 -0.03530 0.04053 76 H -0.00422 0.00979 0.02900 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208627 0.004596 20.168299 ( 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 0.046122 -0.014907 23.424747 ( 0.0000, 0.0000, 0.0000) 9 O 3.205607 -0.033504 22.562519 ( 0.0000, 0.0000, 0.0000) 10 O 1.235611 1.546057 21.435312 ( 0.0000, 0.0000, 0.0000) 11 O 5.187093 1.551340 21.461853 ( 0.0000, 0.0000, 0.0000) 12 O 0.034669 0.023076 25.845049 ( 0.0000, 0.0000, 0.0000) 13 O 4.505816 1.548730 24.736929 ( 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 3.206449 3.088614 20.168615 ( 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 0.054329 3.114628 23.428799 ( 0.0000, 0.0000, 0.0000) 23 O 3.203383 3.126101 22.563899 ( 0.0000, 0.0000, 0.0000) 24 O 1.256505 4.669228 21.413972 ( 0.0000, 0.0000, 0.0000) 25 O 5.169354 4.667403 21.436228 ( 0.0000, 0.0000, 0.0000) 26 O 0.035916 3.074477 25.848801 ( 0.0000, 0.0000, 0.0000) 27 O 4.538430 4.674562 24.753254 ( 0.0000, 0.0000, 0.0000) 28 O 1.954868 4.694152 24.832263 ( 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 3.208334 6.212093 20.125794 ( 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 0.047350 6.208388 23.414884 ( 0.0000, 0.0000, 0.0000) 38 O 3.210629 6.208684 22.729208 ( 0.0000, 0.0000, 0.0000) 39 O 1.252285 7.756079 21.418112 ( 0.0000, 0.0000, 0.0000) 40 O 5.169376 7.754801 21.435009 ( 0.0000, 0.0000, 0.0000) 41 O 0.028465 6.215872 26.052126 ( 0.0000, 0.0000, 0.0000) 42 O 4.539390 7.747844 24.748951 ( 0.0000, 0.0000, 0.0000) 43 O 1.953382 7.729762 24.828460 ( 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 0.014469 -0.016932 21.446948 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210647 1.546966 21.453364 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.239702 -0.001314 25.158915 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.035693 1.549805 24.781224 ( 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 0.017891 3.117120 21.447894 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212646 4.710255 21.464437 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.047918 4.640459 24.741536 ( 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 0.015086 6.211775 21.444778 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211537 7.707626 21.465908 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.048524 7.784230 24.737443 ( 0.0000, 0.0000, 0.0000) 69 O 3.487085 6.210017 26.829848 ( 0.0000, 0.0000, 0.0000) 70 O 3.262741 3.095463 26.798210 ( 0.0000, 0.0000, 0.0000) 71 O 3.267820 -0.018392 26.799556 ( 0.0000, 0.0000, 0.0000) 72 O 1.970322 1.545763 24.760071 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.270516 6.212209 25.176719 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.237039 3.096303 25.157284 ( 0.0000, 0.0000, 0.0000) 75 O -0.289838 6.223818 27.425500 ( 0.0000, 0.0000, 0.0000) 76 H -1.304331 6.212033 27.404780 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:26:55 -2.95 +inf -550.227725 3 1 iter: 2 17:27:56 -1.78 -2.24 -600.920807 35 1 iter: 3 17:28:56 -2.46 -1.24 -560.785499 35 1 iter: 4 17:29:57 -2.23 -1.61 -550.133328 4 1 iter: 5 17:30:57 -2.89 -2.50 -549.883780 3 1 iter: 6 17:31:57 -3.41 -2.93 -549.862151 3 1 iter: 7 17:32:58 -3.74 -3.33 -549.847235 3 1 iter: 8 17:33:58 -4.55 -3.14 -549.855874 3 1 iter: 9 17:34:59 -4.67 -3.53 -549.864780 3 1 iter: 10 17:35:59 -4.99 -3.21 -549.855114 2 1 iter: 11 17:36:59 -5.18 -3.56 -549.853810 2 1 iter: 12 17:38:00 -5.18 -3.58 -549.848665 2 1 iter: 13 17:39:00 -5.47 -4.03 -549.847581 2 1 iter: 14 17:40:00 -5.65 -3.92 -549.847742 2 1 iter: 15 17:41:00 -5.93 -3.94 -549.851735 2 1 iter: 16 17:42:01 -6.00 -3.76 -549.847698 2 1 iter: 17 17:43:01 -6.32 -4.06 -549.848044 2 1 iter: 18 17:44:02 -6.48 -4.08 -549.848664 2 1 iter: 19 17:45:03 -6.75 -4.52 -549.848322 2 1 iter: 20 17:46:03 -6.87 -4.29 -549.848964 2 1 iter: 21 17:47:04 -7.09 -4.68 -549.849414 2 1 iter: 22 17:48:04 -7.69 -4.62 -549.849056 2 1 Converged after 22 iterations. Dipole moment: (-71.312560, -43.712005, -0.771951) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.298463 Potential: -610.673976 External: +0.000000 XC: -409.786745 Entropy (-ST): -1.756677 Local: +26.191541 -------------------------- Free energy: -550.727394 Extrapolated: -549.849056 Dipole-layer corrected work functions: 5.685762, 8.027795 eV Fermi level: -6.85678 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.01689 0.55478 0 341 -6.94518 0.47177 0 342 -6.82987 0.28875 0 343 -6.81575 0.26590 1 340 -6.94029 0.46496 1 341 -6.87205 0.35873 1 342 -6.85832 0.33590 1 343 -6.82795 0.28561 No gap Forces in eV/Ang: 0 O 0.00190 0.00841 -0.31953 1 O -0.00496 -0.01059 0.51631 2 O -0.45040 -0.00009 -0.64783 3 O 0.44989 -0.00009 -0.64862 4 O -0.00216 0.00014 0.00485 5 O -0.00711 0.01835 0.51022 6 O -0.03272 -0.00619 -0.07461 7 O 0.04005 -0.00716 -0.05641 8 O 0.00470 0.00837 0.01085 9 O -0.00237 0.01620 0.00711 10 O -0.01471 0.00147 -0.00817 11 O 0.02722 0.00012 -0.00805 12 O -0.00607 -0.01701 0.01288 13 O -0.02277 0.00613 -0.00242 14 O 0.00120 -0.01304 -0.31926 15 O -0.00371 0.01484 0.51691 16 O -0.45322 0.00035 -0.66066 17 O 0.45176 -0.00043 -0.66182 18 O 0.00022 0.01417 0.00359 19 O -0.00150 -0.05084 0.51873 20 O 0.00339 -0.05080 -0.08965 21 O 0.00295 -0.04965 -0.07204 22 O -0.02825 -0.00502 -0.01438 23 O 0.00215 0.00662 0.01016 24 O -0.02147 0.00773 0.00616 25 O 0.00709 0.00385 0.00367 26 O -0.01819 0.00119 -0.00250 27 O -0.01656 0.00253 -0.01413 28 O -0.01688 -0.00727 -0.01546 29 O -0.00082 -0.00289 -0.33580 30 O -0.00423 0.00131 0.46674 31 O -0.45298 -0.00033 -0.66026 32 O 0.45141 0.00045 -0.66164 33 O -0.00098 0.00969 -0.00378 34 O 0.00896 -0.01727 0.55773 35 O 0.00507 0.03988 -0.09430 36 O 0.00284 0.04034 -0.07256 37 O -0.01456 -0.00647 0.01424 38 O 0.00462 0.00362 -0.01337 39 O -0.00438 -0.00547 0.00584 40 O 0.00708 0.01774 0.00495 41 O 0.01790 -0.01712 -0.10012 42 O -0.03859 0.00896 -0.00637 43 O 0.00847 0.00872 -0.01309 44 O -0.00114 -0.00820 1.41159 45 O -0.00160 0.01155 1.41284 46 O -0.00080 0.00076 1.48235 47 Ru -0.00078 -0.00645 1.62834 48 Ru 0.00484 -0.00222 -2.38833 49 Ru 0.01606 -0.04944 0.37587 50 Ru 0.00288 0.00499 -0.22620 51 Ru 0.00105 -0.00156 -0.00003 52 Ru 0.00462 -0.00496 -0.00878 53 Ti -0.00393 0.01174 -0.00257 54 Ru 0.00147 -0.00303 -0.00996 55 Ru -0.00092 0.00644 1.62886 56 Ru 0.00484 -0.06269 -2.42680 57 Ru 0.01071 0.02034 0.37513 58 Ru -0.00720 0.00481 -0.27833 59 Ru -0.01552 -0.00381 -0.00311 60 Ru -0.00094 0.00640 0.00828 61 Ru 0.00638 -0.02101 -0.02443 62 Ru 0.00126 -0.00027 1.65067 63 Ru 0.00506 0.06374 -2.42564 64 Ru 0.00902 -0.01009 -0.05661 65 Ru -0.01000 0.00304 -0.27721 66 Ru -0.00230 -0.00775 -0.00290 67 Ru -0.00750 -0.00560 0.00343 68 Ru 0.00055 0.03266 -0.01300 69 O 0.00524 0.00360 -0.03639 70 O 0.00392 -0.00870 -0.00101 71 O -0.01206 0.01076 -0.00647 72 O -0.00530 -0.00279 -0.00126 73 Ti -0.01865 0.00068 -0.04333 74 Ti -0.01447 -0.00560 0.00147 75 O 0.00170 -0.01938 0.07441 76 H -0.03255 0.00712 0.01661 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208460 0.004449 20.168414 ( 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 0.046260 -0.014779 23.425026 ( 0.0000, 0.0000, 0.0000) 9 O 3.205466 -0.033413 22.562606 ( 0.0000, 0.0000, 0.0000) 10 O 1.235628 1.546058 21.435260 ( 0.0000, 0.0000, 0.0000) 11 O 5.187267 1.551117 21.461340 ( 0.0000, 0.0000, 0.0000) 12 O 0.034262 0.022532 25.845248 ( 0.0000, 0.0000, 0.0000) 13 O 4.505306 1.548915 24.737286 ( 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 3.206399 3.088309 20.168677 ( 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 0.053445 3.114223 23.428353 ( 0.0000, 0.0000, 0.0000) 23 O 3.203999 3.125856 22.564350 ( 0.0000, 0.0000, 0.0000) 24 O 1.256414 4.669190 21.414074 ( 0.0000, 0.0000, 0.0000) 25 O 5.169200 4.667268 21.436321 ( 0.0000, 0.0000, 0.0000) 26 O 0.035514 3.074581 25.848978 ( 0.0000, 0.0000, 0.0000) 27 O 4.537514 4.674807 24.752745 ( 0.0000, 0.0000, 0.0000) 28 O 1.954578 4.694046 24.830653 ( 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 3.208670 6.212016 20.126141 ( 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 0.046871 6.208521 23.415119 ( 0.0000, 0.0000, 0.0000) 38 O 3.210644 6.208448 22.729374 ( 0.0000, 0.0000, 0.0000) 39 O 1.252392 7.756032 21.418197 ( 0.0000, 0.0000, 0.0000) 40 O 5.169382 7.755060 21.435359 ( 0.0000, 0.0000, 0.0000) 41 O 0.028528 6.215842 26.051226 ( 0.0000, 0.0000, 0.0000) 42 O 4.538576 7.748181 24.748516 ( 0.0000, 0.0000, 0.0000) 43 O 1.952996 7.730192 24.827210 ( 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 0.014581 -0.016970 21.447030 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210967 1.546934 21.453268 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.239688 -0.001104 25.158867 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.035817 1.549833 24.780850 ( 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 0.017668 3.116903 21.447779 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212541 4.710243 21.464719 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.047687 4.640385 24.741143 ( 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 0.014855 6.211642 21.444693 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211333 7.707636 21.466195 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.047997 7.784496 24.737317 ( 0.0000, 0.0000, 0.0000) 69 O 3.484858 6.209798 26.827625 ( 0.0000, 0.0000, 0.0000) 70 O 3.263057 3.095809 26.797810 ( 0.0000, 0.0000, 0.0000) 71 O 3.267510 -0.017710 26.799511 ( 0.0000, 0.0000, 0.0000) 72 O 1.970307 1.546239 24.760115 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.269577 6.212679 25.174171 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.237096 3.096347 25.156816 ( 0.0000, 0.0000, 0.0000) 75 O -0.292341 6.223585 27.425793 ( 0.0000, 0.0000, 0.0000) 76 H -1.306904 6.211763 27.403712 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:50:15 -3.99 +inf -549.859905 3 1 iter: 2 17:51:16 -3.91 -3.35 -550.185243 3 1 iter: 3 17:52:16 -4.08 -2.26 -549.851241 3 1 iter: 4 17:53:16 -4.97 -3.94 -549.849037 2 1 iter: 5 17:54:17 -5.47 -4.14 -549.849329 2 1 iter: 6 17:55:17 -5.88 -4.12 -549.848807 2 1 iter: 7 17:56:17 -6.04 -4.22 -549.848929 2 1 iter: 8 17:57:17 -6.13 -4.28 -549.849204 2 1 iter: 9 17:58:18 -6.34 -4.43 -549.849611 2 1 iter: 10 17:59:18 -6.79 -4.68 -549.848661 2 1 iter: 11 18:00:18 -6.77 -4.20 -549.850228 2 1 iter: 12 18:01:18 -7.23 -4.34 -549.850043 2 1 iter: 13 18:02:18 -7.44 -4.43 -549.849949 2 1 Converged after 13 iterations. Dipole moment: (-71.209044, -43.746251, -0.773657) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.262731 Potential: -610.646830 External: +0.000000 XC: -409.766130 Entropy (-ST): -1.756146 Local: +26.178353 -------------------------- Free energy: -550.728023 Extrapolated: -549.849949 Dipole-layer corrected work functions: 5.684903, 8.032111 eV Fermi level: -6.85851 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.01862 0.55478 0 341 -6.94758 0.47269 0 342 -6.83149 0.28858 0 343 -6.81787 0.26652 1 340 -6.94211 0.46509 1 341 -6.87393 0.35898 1 342 -6.86011 0.33600 1 343 -6.83001 0.28616 No gap Forces in eV/Ang: 0 O 0.00187 0.00803 -0.31811 1 O -0.00486 -0.01109 0.51746 2 O -0.45008 -0.00006 -0.64693 3 O 0.44961 -0.00006 -0.64769 4 O 0.00031 -0.00020 0.00281 5 O -0.00646 0.01697 0.51072 6 O -0.03267 -0.00649 -0.07394 7 O 0.03970 -0.00740 -0.05620 8 O 0.00119 0.01041 0.00597 9 O -0.00082 0.01597 0.00700 10 O -0.01227 0.00131 -0.00692 11 O 0.02577 -0.00079 -0.00446 12 O -0.00449 -0.00458 0.00540 13 O -0.00991 0.00487 -0.00307 14 O 0.00119 -0.01305 -0.31786 15 O -0.00359 0.01543 0.51800 16 O -0.45286 0.00075 -0.65965 17 O 0.45140 -0.00003 -0.66083 18 O 0.00072 0.01640 0.00428 19 O -0.00141 -0.05037 0.51828 20 O 0.00333 -0.05083 -0.08873 21 O 0.00318 -0.04912 -0.07058 22 O -0.02881 -0.00417 -0.01262 23 O -0.00057 0.00630 0.00487 24 O -0.02217 0.00582 0.00802 25 O 0.00777 0.00388 0.00272 26 O -0.01674 -0.00015 -0.00911 27 O 0.00473 0.00423 -0.01585 28 O -0.02930 -0.01322 -0.02044 29 O -0.00084 -0.00277 -0.33474 30 O -0.00452 0.00121 0.46816 31 O -0.45266 -0.00077 -0.65925 32 O 0.45106 0.00001 -0.66064 33 O -0.00355 0.00882 -0.00636 34 O 0.00859 -0.01722 0.55827 35 O 0.00504 0.03975 -0.09342 36 O 0.00293 0.03959 -0.07141 37 O -0.01463 -0.00538 0.00405 38 O 0.00486 0.00540 -0.01627 39 O -0.00875 -0.00813 0.00702 40 O 0.00536 0.01313 0.00370 41 O 0.00784 -0.01629 -0.06349 42 O -0.02622 0.00993 -0.00482 43 O 0.00025 0.01424 -0.01396 44 O -0.00117 -0.00897 1.41511 45 O -0.00154 0.01246 1.41639 46 O -0.00079 0.00075 1.48539 47 Ru -0.00079 -0.00714 1.62928 48 Ru 0.00474 -0.00226 -2.38122 49 Ru 0.01592 -0.05055 0.37856 50 Ru 0.00295 0.00505 -0.22420 51 Ru 0.00178 -0.00498 0.00072 52 Ru -0.00062 -0.00327 -0.00173 53 Ti -0.00620 0.01145 0.00111 54 Ru -0.00823 -0.00419 0.01397 55 Ru -0.00091 0.00713 1.62977 56 Ru 0.00484 -0.06176 -2.42093 57 Ru 0.01040 0.02085 0.37777 58 Ru -0.00716 0.00542 -0.27646 59 Ru -0.00988 0.00295 -0.00334 60 Ru -0.00207 0.00134 0.00765 61 Ru -0.00651 -0.02360 -0.01737 62 Ru 0.00127 -0.00029 1.65175 63 Ru 0.00516 0.06292 -2.41969 64 Ru 0.00983 -0.01043 -0.05102 65 Ru -0.00993 0.00254 -0.27467 66 Ru -0.00079 -0.00298 0.00204 67 Ru -0.00238 -0.00692 0.00421 68 Ru -0.00336 0.02372 -0.00897 69 O -0.00595 -0.00087 -0.03331 70 O 0.00072 -0.00888 -0.00056 71 O -0.01425 0.00586 -0.00757 72 O -0.01309 -0.00346 -0.00145 73 Ti -0.01488 -0.00447 -0.02014 74 Ti -0.01511 0.00077 0.00792 75 O -0.01021 -0.02700 0.04442 76 H -0.03465 0.00543 0.00432 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru OOTi O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206915 0.003043 20.168987 ( 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 0.047665 -0.013068 23.427107 ( 0.0000, 0.0000, 0.0000) 9 O 3.204610 -0.032417 22.563571 ( 0.0000, 0.0000, 0.0000) 10 O 1.235297 1.545191 21.435057 ( 0.0000, 0.0000, 0.0000) 11 O 5.189633 1.549156 21.457159 ( 0.0000, 0.0000, 0.0000) 12 O 0.031769 0.018516 25.845626 ( 0.0000, 0.0000, 0.0000) 13 O 4.502565 1.550508 24.739905 ( 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 3.205678 3.084965 20.169115 ( 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 0.047609 3.111365 23.425231 ( 0.0000, 0.0000, 0.0000) 23 O 3.208987 3.122736 22.567883 ( 0.0000, 0.0000, 0.0000) 24 O 1.255786 4.668089 21.414693 ( 0.0000, 0.0000, 0.0000) 25 O 5.168685 4.665575 21.437469 ( 0.0000, 0.0000, 0.0000) 26 O 0.032638 3.076312 25.849657 ( 0.0000, 0.0000, 0.0000) 27 O 4.532580 4.676730 24.748568 ( 0.0000, 0.0000, 0.0000) 28 O 1.951553 4.693838 24.818456 ( 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 3.211766 6.211027 20.128365 ( 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 0.044165 6.209841 23.416157 ( 0.0000, 0.0000, 0.0000) 38 O 3.210890 6.206649 22.728743 ( 0.0000, 0.0000, 0.0000) 39 O 1.252997 7.755232 21.418452 ( 0.0000, 0.0000, 0.0000) 40 O 5.169785 7.756866 21.437604 ( 0.0000, 0.0000, 0.0000) 41 O 0.028211 6.215930 26.048942 ( 0.0000, 0.0000, 0.0000) 42 O 4.532351 7.750599 24.745130 ( 0.0000, 0.0000, 0.0000) 43 O 1.950261 7.734290 24.817551 ( 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 0.015512 -0.017803 21.447592 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.212903 1.545694 21.452919 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.239883 0.001304 25.158921 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.037053 1.550744 24.778889 ( 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 0.016263 3.115138 21.446858 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212351 4.708232 21.466302 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.045945 4.640600 24.738619 ( 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 0.013801 6.210295 21.443972 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210171 7.707572 21.467447 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.044122 7.786800 24.736623 ( 0.0000, 0.0000, 0.0000) 69 O 3.464367 6.207338 26.808493 ( 0.0000, 0.0000, 0.0000) 70 O 3.265994 3.098736 26.794571 ( 0.0000, 0.0000, 0.0000) 71 O 3.265623 -0.012877 26.799422 ( 0.0000, 0.0000, 0.0000) 72 O 1.970637 1.550200 24.760668 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.261433 6.216478 25.152174 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.238490 3.097612 25.153460 ( 0.0000, 0.0000, 0.0000) 75 O -0.325514 6.221011 27.427078 ( 0.0000, 0.0000, 0.0000) 76 H -1.341931 6.208085 27.384748 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:04:29 -2.10 +inf -549.970304 3 1 iter: 2 18:05:30 -2.19 -2.46 -565.670007 4 1 iter: 3 18:06:30 -2.57 -1.49 -551.145455 4 1 iter: 4 18:07:30 -2.79 -2.08 -549.886726 4 1 iter: 5 18:08:31 -3.45 -2.94 -549.852176 3 1 iter: 6 18:09:31 -3.95 -3.23 -549.853945 3 1 iter: 7 18:10:31 -4.16 -3.31 -549.843453 3 1 iter: 8 18:11:31 -4.42 -3.19 -549.843924 3 1 iter: 9 18:12:31 -4.42 -3.35 -549.843681 2 1 iter: 10 18:13:32 -4.48 -3.37 -549.855117 2 1 iter: 11 18:14:32 -4.75 -3.45 -549.859083 3 1 iter: 12 18:15:33 -5.18 -3.22 -549.844109 2 1 iter: 13 18:16:33 -5.10 -3.59 -549.858379 3 1 iter: 14 18:17:33 -5.57 -3.32 -549.854053 2 1 iter: 15 18:18:34 -5.41 -3.45 -549.849975 2 1 iter: 16 18:19:34 -5.50 -3.72 -549.846425 2 1 iter: 17 18:20:34 -5.89 -4.29 -549.847125 2 1 iter: 18 18:21:34 -6.23 -4.16 -549.846451 2 1 iter: 19 18:22:34 -6.25 -4.31 -549.846189 2 1 iter: 20 18:23:35 -6.64 -4.36 -549.847395 2 1 iter: 21 18:24:35 -6.81 -4.35 -549.846851 1 1 iter: 22 18:25:35 -7.13 -4.79 -549.846637 2 1 iter: 23 18:26:35 -7.54 -4.89 -549.846768 2 1 Converged after 23 iterations. Dipole moment: (-70.784419, -44.051345, -0.782182) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.022312 Potential: -610.501754 External: +0.000000 XC: -409.653488 Entropy (-ST): -1.759826 Local: +26.166076 -------------------------- Free energy: -550.726681 Extrapolated: -549.846768 Dipole-layer corrected work functions: 5.685767, 8.058840 eV Fermi level: -6.87230 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.03129 0.55374 0 341 -6.96090 0.47204 0 342 -6.84481 0.28780 0 343 -6.83230 0.26753 1 340 -6.95515 0.46402 1 341 -6.88684 0.35751 1 342 -6.87319 0.33481 1 343 -6.84408 0.28661 No gap Forces in eV/Ang: 0 O 0.00185 0.00686 -0.31909 1 O -0.00405 -0.01001 0.51679 2 O -0.45021 0.00011 -0.64810 3 O 0.45005 0.00014 -0.64878 4 O 0.02059 0.00199 -0.01308 5 O -0.00267 0.00924 0.50983 6 O -0.03318 -0.00878 -0.07319 7 O 0.03856 -0.00908 -0.05899 8 O -0.02315 0.00862 -0.04074 9 O 0.00785 0.00600 -0.00648 10 O 0.01722 0.00538 -0.00578 11 O -0.01225 -0.00005 0.02441 12 O 0.01015 0.08305 -0.04827 13 O 0.06238 -0.01175 -0.01193 14 O 0.00150 -0.01508 -0.31972 15 O -0.00261 0.01548 0.51716 16 O -0.45312 0.00064 -0.66048 17 O 0.45158 -0.00016 -0.66186 18 O 0.01029 0.04350 -0.00248 19 O -0.00050 -0.05117 0.51109 20 O 0.00227 -0.05227 -0.08856 21 O 0.00504 -0.04810 -0.06782 22 O -0.01863 -0.00783 0.00918 23 O -0.02886 0.00729 -0.03770 24 O -0.01809 -0.00027 0.01276 25 O 0.00255 0.00436 -0.01446 26 O 0.00722 -0.01760 -0.05204 27 O 0.11494 -0.00052 -0.02557 28 O -0.05947 -0.05068 0.01478 29 O -0.00098 -0.00203 -0.33640 30 O -0.00695 0.00085 0.47105 31 O -0.45311 -0.00080 -0.66010 32 O 0.45126 -0.00005 -0.66149 33 O -0.02729 0.00146 -0.02371 34 O 0.00631 -0.02016 0.55677 35 O 0.00410 0.03932 -0.09444 36 O 0.00424 0.03619 -0.07010 37 O -0.00439 -0.00192 -0.05189 38 O 0.00620 0.01818 -0.00716 39 O -0.02877 -0.01748 0.01131 40 O -0.01566 -0.02088 -0.01476 41 O -0.05821 -0.01448 0.18195 42 O 0.07146 0.01587 -0.00381 43 O -0.03230 0.02912 0.01324 44 O -0.00140 -0.00834 1.41194 45 O -0.00119 0.01289 1.41348 46 O -0.00074 0.00088 1.48135 47 Ru -0.00078 -0.00695 1.62811 48 Ru 0.00399 -0.00276 -2.38685 49 Ru 0.01268 -0.05295 0.37984 50 Ru 0.00321 0.00575 -0.22569 51 Ru 0.00932 -0.00312 -0.00809 52 Ru -0.02752 0.00236 0.01959 53 Ti -0.02124 0.01388 0.00506 54 Ru -0.06103 -0.00713 0.08320 55 Ru -0.00083 0.00702 1.62858 56 Ru 0.00480 -0.06103 -2.42689 57 Ru 0.00651 0.01475 0.38120 58 Ru -0.00748 0.00689 -0.28207 59 Ru 0.01607 0.01995 -0.01106 60 Ru -0.00316 -0.04187 -0.01842 61 Ru -0.07633 -0.00575 0.01547 62 Ru 0.00127 -0.00052 1.65064 63 Ru 0.00585 0.06267 -2.42500 64 Ru 0.01962 -0.01284 -0.02945 65 Ru -0.00993 0.00474 -0.27587 66 Ru 0.00730 0.02254 0.02443 67 Ru 0.02204 0.00942 -0.01816 68 Ru -0.01655 -0.03973 0.01326 69 O -0.01665 -0.02706 -0.06183 70 O -0.02399 -0.01111 0.02673 71 O -0.01208 -0.03242 -0.00461 72 O -0.04571 -0.02322 -0.00401 73 Ti -0.03236 -0.04768 0.10817 74 Ti -0.01306 0.02187 0.02491 75 O 0.00264 -0.00847 -0.13606 76 H 0.02150 0.00776 -0.02844 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ru O Ti O O Ru O Ti O O O O Ru O Ti ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207618 0.003799 20.168727 ( 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 0.046561 -0.013818 23.425738 ( 0.0000, 0.0000, 0.0000) 9 O 3.205239 -0.032638 22.562911 ( 0.0000, 0.0000, 0.0000) 10 O 1.235045 1.545807 21.435014 ( 0.0000, 0.0000, 0.0000) 11 O 5.188559 1.549987 21.458873 ( 0.0000, 0.0000, 0.0000) 12 O 0.032625 0.021018 25.845873 ( 0.0000, 0.0000, 0.0000) 13 O 4.503980 1.549555 24.738373 ( 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 3.206037 3.087534 20.169240 ( 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 0.048816 3.111963 23.426101 ( 0.0000, 0.0000, 0.0000) 23 O 3.206491 3.124317 22.566296 ( 0.0000, 0.0000, 0.0000) 24 O 1.255671 4.668384 21.415124 ( 0.0000, 0.0000, 0.0000) 25 O 5.169157 4.666395 21.437041 ( 0.0000, 0.0000, 0.0000) 26 O 0.034008 3.075055 25.848762 ( 0.0000, 0.0000, 0.0000) 27 O 4.535407 4.676077 24.749894 ( 0.0000, 0.0000, 0.0000) 28 O 1.951799 4.693211 24.823038 ( 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 3.210103 6.211559 20.127146 ( 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 0.045250 6.209049 23.415643 ( 0.0000, 0.0000, 0.0000) 38 O 3.211188 6.207954 22.730171 ( 0.0000, 0.0000, 0.0000) 39 O 1.252662 7.755445 21.418528 ( 0.0000, 0.0000, 0.0000) 40 O 5.169615 7.755864 21.436195 ( 0.0000, 0.0000, 0.0000) 41 O 0.027341 6.215690 26.050389 ( 0.0000, 0.0000, 0.0000) 42 O 4.535382 7.750334 24.746344 ( 0.0000, 0.0000, 0.0000) 43 O 1.951035 7.733087 24.821628 ( 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 0.014968 -0.017533 21.447074 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211483 1.546305 21.453068 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.239408 0.000817 25.158813 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.035969 1.549846 24.780322 ( 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 0.016536 3.115983 21.447056 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212553 4.709342 21.466098 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.045837 4.639808 24.739365 ( 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 0.014590 6.210950 21.444619 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.210975 7.707314 21.466971 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.045540 7.786017 24.736936 ( 0.0000, 0.0000, 0.0000) 69 O 3.472191 6.208663 26.814905 ( 0.0000, 0.0000, 0.0000) 70 O 3.264607 3.097446 26.795944 ( 0.0000, 0.0000, 0.0000) 71 O 3.265926 -0.015692 26.799329 ( 0.0000, 0.0000, 0.0000) 72 O 1.970082 1.548239 24.760004 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.263740 6.214769 25.160810 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.237337 3.097144 25.154874 ( 0.0000, 0.0000, 0.0000) 75 O -0.309885 6.222101 27.426027 ( 0.0000, 0.0000, 0.0000) 76 H -1.325472 6.209752 27.393855 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:28:47 -2.80 +inf -549.846334 3 1 iter: 2 18:29:47 -3.40 -3.23 -550.193413 3 1 iter: 3 18:30:47 -3.78 -2.38 -549.857716 3 1 iter: 4 18:31:48 -4.22 -3.04 -549.850196 3 1 iter: 5 18:32:48 -4.71 -3.64 -549.851379 3 1 iter: 6 18:33:48 -4.87 -3.74 -549.854946 2 1 iter: 7 18:34:49 -5.02 -3.49 -549.853225 2 1 iter: 8 18:35:49 -5.12 -3.62 -549.851581 2 1 iter: 9 18:36:49 -5.18 -3.84 -549.850072 2 1 iter: 10 18:37:50 -5.49 -4.15 -549.848233 2 1 iter: 11 18:38:50 -6.16 -3.79 -549.849866 2 1 iter: 12 18:39:50 -6.40 -4.26 -549.848447 2 1 iter: 13 18:40:51 -6.51 -3.98 -549.849326 2 1 iter: 14 18:41:51 -6.37 -4.08 -549.849319 2 1 iter: 15 18:42:52 -6.29 -4.29 -549.850762 2 1 iter: 16 18:43:53 -6.82 -4.20 -549.849515 2 1 iter: 17 18:44:53 -6.74 -4.35 -549.850956 2 1 iter: 18 18:45:53 -7.10 -4.19 -549.850387 2 1 iter: 19 18:46:54 -7.20 -4.42 -549.850426 2 1 iter: 20 18:47:54 -7.50 -4.56 -549.850210 2 1 Converged after 20 iterations. Dipole moment: (-70.725580, -43.969880, -0.777029) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.297946 Potential: -610.707263 External: +0.000000 XC: -409.742327 Entropy (-ST): -1.757272 Local: +26.180070 -------------------------- Free energy: -550.728846 Extrapolated: -549.850210 Dipole-layer corrected work functions: 5.684969, 8.042408 eV Fermi level: -6.86369 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -7.02324 0.55426 0 341 -6.95278 0.47271 0 342 -6.83659 0.28844 0 343 -6.82339 0.26707 1 340 -6.94689 0.46452 1 341 -6.87868 0.35827 1 342 -6.86482 0.33522 1 343 -6.83547 0.28661 No gap Forces in eV/Ang: 0 O 0.00186 0.00757 -0.31843 1 O -0.00445 -0.01009 0.51728 2 O -0.45010 -0.00001 -0.64720 3 O 0.44977 0.00000 -0.64794 4 O 0.00955 -0.00056 -0.00463 5 O -0.00416 0.01186 0.50836 6 O -0.03350 -0.00700 -0.07294 7 O 0.03982 -0.00752 -0.05677 8 O -0.00893 0.00935 -0.01161 9 O 0.00034 0.00508 0.00037 10 O 0.00736 0.00096 -0.00558 11 O -0.00021 0.00059 0.00766 12 O 0.00635 0.02568 -0.01455 13 O 0.00932 0.00254 -0.00386 14 O 0.00138 -0.01430 -0.31861 15 O -0.00315 0.01481 0.51808 16 O -0.45296 0.00049 -0.65991 17 O 0.45148 -0.00032 -0.66116 18 O 0.00424 0.02058 -0.00109 19 O -0.00059 -0.04986 0.51296 20 O 0.00305 -0.05177 -0.08896 21 O 0.00365 -0.04886 -0.06947 22 O -0.02521 -0.01056 -0.00052 23 O -0.01053 0.00392 -0.01311 24 O -0.01449 0.00466 0.00691 25 O -0.00092 0.00676 -0.00793 26 O -0.00839 -0.00589 -0.01783 27 O 0.03295 -0.00063 -0.01819 28 O -0.03062 -0.03074 -0.01433 29 O -0.00092 -0.00233 -0.33521 30 O -0.00561 0.00132 0.47013 31 O -0.45286 -0.00055 -0.65952 32 O 0.45117 0.00022 -0.66087 33 O -0.01379 0.00312 -0.00990 34 O 0.00850 -0.01968 0.55964 35 O 0.00451 0.04000 -0.09376 36 O 0.00338 0.03827 -0.07079 37 O -0.01125 -0.00129 -0.02029 38 O 0.00375 0.00467 -0.01530 39 O -0.01115 -0.00934 0.00756 40 O -0.00335 -0.00312 -0.00270 41 O -0.02489 -0.01595 0.00810 42 O 0.01547 0.00465 0.00026 43 O -0.01372 0.01979 -0.00774 44 O -0.00127 -0.00833 1.41477 45 O -0.00139 0.01211 1.41612 46 O -0.00080 0.00080 1.48514 47 Ru -0.00077 -0.00668 1.62923 48 Ru 0.00439 -0.00259 -2.38171 49 Ru 0.01412 -0.05217 0.37952 50 Ru 0.00295 0.00519 -0.22581 51 Ru 0.00393 -0.00112 -0.00344 52 Ru -0.00636 0.00388 0.00475 53 Ti -0.01222 0.00752 -0.00090 54 Ru -0.02743 -0.00028 0.02739 55 Ru -0.00083 0.00656 1.62968 56 Ru 0.00482 -0.06214 -2.42094 57 Ru 0.00859 0.01993 0.38211 58 Ru -0.00743 0.00660 -0.27875 59 Ru 0.00305 0.00628 -0.00524 60 Ru -0.00427 -0.00886 -0.00988 61 Ru -0.03094 -0.00421 -0.00320 62 Ru 0.00125 -0.00024 1.65167 63 Ru 0.00544 0.06350 -2.41969 64 Ru 0.01482 -0.01190 -0.04174 65 Ru -0.00994 0.00351 -0.27525 66 Ru -0.00280 0.00950 0.00799 67 Ru 0.00469 0.00787 -0.00816 68 Ru -0.01129 -0.01207 0.00150 69 O 0.00702 -0.04356 -0.00399 70 O -0.01080 -0.00985 0.00987 71 O -0.01254 -0.00628 -0.00304 72 O -0.02723 -0.00883 -0.00138 73 Ti -0.02495 -0.02464 0.02163 74 Ti -0.01258 0.00486 0.01590 75 O 0.02788 -0.02178 -0.02899 76 H 0.01164 0.00914 -0.00158 Writing to Ti-BDF-OOH1-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.731 5.730 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 677.917 677.917 0.9% | Hamiltonian: 27.909 0.007 0.0% | Atomic: 3.566 0.043 0.0% | XC Correction: 3.523 3.523 0.0% | Calculate atomic Hamiltonians: 0.410 0.410 0.0% | Communicate: 11.693 11.693 0.0% | Hartree integrate/restrict: 0.279 0.279 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 7.411 2.672 0.0% | Communicate bwd 0: 0.860 0.860 0.0% | Communicate bwd 1: 0.991 0.991 0.0% | Communicate fwd 0: 0.789 0.789 0.0% | Communicate fwd 1: 1.017 1.017 0.0% | fft: 0.493 0.493 0.0% | fft2: 0.590 0.590 0.0% | XC 3D grid: 4.516 4.516 0.0% | vbar: 0.027 0.027 0.0% | LCAO initialization: 52.533 5.318 0.0% | LCAO eigensolver: 23.611 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.645 6.645 0.0% | Orbital Layouts: 16.869 16.869 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.076 0.076 0.0% | LCAO to grid: 20.208 20.208 0.0% | Set positions (LCAO WFS): 3.396 2.649 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: 0.400 0.400 0.0% | mktci: 0.340 0.340 0.0% | Redistribute: 0.067 0.067 0.0% | SCF-cycle: 70065.220 9500.402 13.0% |----| Davidson: 59565.083 10065.304 13.8% |-----| Apply hamiltonian: 1409.063 1409.063 1.9% || Subspace diag: 8846.953 0.598 0.0% | calc_h_matrix: 3575.575 2432.439 3.3% || Apply hamiltonian: 1143.136 1143.136 1.6% || diagonalize: 521.705 521.705 0.7% | rotate_psi: 4749.075 4749.075 6.5% |--| calc. matrices: 24606.753 17691.560 24.2% |---------| Apply hamiltonian: 6915.194 6915.194 9.5% |---| diagonalize: 5278.405 5278.405 7.2% |--| rotate_psi: 9358.605 9358.605 12.8% |----| Density: 130.567 0.032 0.0% | Atomic density matrices: 16.285 16.285 0.0% | Mix: 5.245 5.245 0.0% | Multipole moments: 2.037 2.037 0.0% | Pseudo density: 106.969 106.946 0.1% | Symmetrize density: 0.022 0.022 0.0% | Hamiltonian: 598.228 0.143 0.0% | Atomic: 75.875 0.942 0.0% | XC Correction: 74.933 74.933 0.1% | Calculate atomic Hamiltonians: 8.961 8.961 0.0% | Communicate: 251.637 251.637 0.3% | Hartree integrate/restrict: 5.967 5.967 0.0% | Poisson: 157.582 56.939 0.1% | Communicate bwd 0: 18.054 18.054 0.0% | Communicate bwd 1: 21.127 21.127 0.0% | Communicate fwd 0: 16.772 16.772 0.0% | Communicate fwd 1: 21.640 21.640 0.0% | fft: 10.516 10.516 0.0% | fft2: 12.535 12.535 0.0% | XC 3D grid: 97.510 97.510 0.1% | vbar: 0.553 0.553 0.0% | Orthonormalize: 270.939 0.053 0.0% | calc_s_matrix: 49.922 49.922 0.1% | inverse-cholesky: 114.866 114.866 0.2% | projections: 0.009 0.009 0.0% | rotate_psi_s: 106.090 106.090 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 2212.188 2212.188 3.0% || ------------------------------------------------------------------- Total: 73041.567 100.0% Memory usage: 520.68 MiB Date: Thu Sep 14 18:48:10 2023