___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node248.cluster Date: Thu Sep 14 09:42:46 2023 Arch: x86_64 Pid: 203507 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: 83.67 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 OTi O Ru O Oi O O O ORu OTi O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O ORu 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 3.198641 0.000268 20.168280 ( 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 0.009523 0.009342 23.372978 ( 0.0000, 0.0000, 0.0000) 9 O 3.191199 0.001410 22.719610 ( 0.0000, 0.0000, 0.0000) 10 O 1.238659 1.551363 21.406892 ( 0.0000, 0.0000, 0.0000) 11 O 5.149474 1.550816 21.413703 ( 0.0000, 0.0000, 0.0000) 12 O -0.002489 -0.001484 25.892001 ( 0.0000, 0.0000, 0.0000) 13 O 4.427294 1.549384 24.613887 ( 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 3.198390 3.106572 20.169471 ( 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 0.006781 3.091515 23.371947 ( 0.0000, 0.0000, 0.0000) 23 O 3.192720 3.105630 22.723299 ( 0.0000, 0.0000, 0.0000) 24 O 1.238602 4.654065 21.412043 ( 0.0000, 0.0000, 0.0000) 25 O 5.157858 4.655365 21.410700 ( 0.0000, 0.0000, 0.0000) 26 O -0.003190 3.104960 25.891127 ( 0.0000, 0.0000, 0.0000) 27 O 4.423363 4.653498 24.540645 ( 0.0000, 0.0000, 0.0000) 28 O 1.977938 4.687073 24.623053 ( 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 3.203700 6.216346 20.175406 ( 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 -0.002124 6.213892 23.379075 ( 0.0000, 0.0000, 0.0000) 38 O 3.194005 6.218235 22.687833 ( 0.0000, 0.0000, 0.0000) 39 O 1.237894 7.776506 21.411992 ( 0.0000, 0.0000, 0.0000) 40 O 5.159987 7.774582 21.409533 ( 0.0000, 0.0000, 0.0000) 41 O -0.116624 6.215915 25.858959 ( 0.0000, 0.0000, 0.0000) 42 O 4.422636 7.777762 24.534142 ( 0.0000, 0.0000, 0.0000) 43 O 1.975752 7.746986 24.618306 ( 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 -0.000811 0.002633 21.392383 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192007 1.552461 21.453007 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206620 -0.007780 24.812415 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.003853 1.550800 24.852110 ( 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 -0.001250 3.101814 21.391411 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200514 4.657380 21.441385 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207054 3.109382 24.810929 ( 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 0.001568 6.215060 21.462418 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201146 7.775621 21.440281 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211379 6.215188 24.794122 ( 0.0000, 0.0000, 0.0000) 69 O 3.358299 6.236290 26.479309 ( 0.0000, 0.0000, 0.0000) 70 O 3.210042 3.142578 26.504381 ( 0.0000, 0.0000, 0.0000) 71 O 3.222048 -0.037049 26.505727 ( 0.0000, 0.0000, 0.0000) 72 O 1.985226 1.550594 24.614673 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007868 7.942896 24.674563 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.008101 4.485242 24.672654 ( 0.0000, 0.0000, 0.0000) 75 O 0.506495 6.230453 27.174542 ( 0.0000, 0.0000, 0.0000) 76 H -0.286232 6.218944 27.746880 ( 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 09:44:52 +0.49 +inf -771.727039 3 1 iter: 2 09:45:52 +2.43 -0.97 -3263.083137 5 1 iter: 3 09:46:52 +0.92 -0.51 -447.668774 3 1 iter: 4 09:47:52 +1.28 -0.95 -426.292024 34 1 iter: 5 09:48:52 +1.02 -1.05 -530.763975 2 1 iter: 6 09:49:52 +1.18 -1.05 -479.896920 35 1 iter: 7 09:50:53 +1.47 -1.14 -484.616946 37 1 iter: 8 09:51:53 +1.25 -1.26 -517.536672 38 1 iter: 9 09:52:53 +1.07 -1.36 -543.999691 35 1 iter: 10 09:53:54 +0.86 -1.38 -553.409451 4 1 iter: 11 09:54:54 +0.51 -1.43 -579.118989 37 1 iter: 12 09:55:55 +0.37 -1.28 -565.369164 33 1 iter: 13 09:56:55 +0.15 -1.40 -569.164182 4 1 iter: 14 09:57:55 -0.17 -1.39 -575.974194 3 1 iter: 15 09:58:55 -0.18 -1.32 -576.140950 4 1 iter: 16 09:59:55 -0.29 -1.37 -591.019356 3 1 iter: 17 10:00:49 -0.83 -1.28 -565.727704 36 1 iter: 18 10:01:41 -0.87 -1.41 -561.524904 36 1 iter: 19 10:02:34 -0.81 -1.44 -558.544105 36 1 iter: 20 10:03:26 -1.28 -1.47 -555.706189 37 1 iter: 21 10:04:19 -1.33 -1.48 -559.247497 34 1 iter: 22 10:05:11 -1.59 -1.48 -554.273293 3 1 iter: 23 10:06:03 -1.81 -1.56 -555.080696 4 1 iter: 24 10:06:56 -1.75 -1.57 -553.630977 4 1 iter: 25 10:07:48 -1.91 -1.64 -560.165927 4 1 iter: 26 10:08:40 -2.12 -1.49 -553.122443 4 1 iter: 27 10:09:33 -1.89 -1.69 -552.484030 4 1 iter: 28 10:10:25 -2.02 -1.91 -552.417900 4 1 iter: 29 10:11:18 -2.25 -2.05 -555.547712 3 1 iter: 30 10:12:10 -2.02 -1.76 -555.212083 4 1 iter: 31 10:13:03 -2.33 -1.86 -552.892922 4 1 iter: 32 10:14:05 -2.94 -2.19 -553.005459 4 1 iter: 33 10:15:07 -3.07 -2.19 -552.255881 4 1 iter: 34 10:16:09 -3.26 -2.46 -552.099356 3 1 iter: 35 10:17:11 -3.59 -2.57 -552.062099 3 1 iter: 36 10:18:13 -3.48 -2.59 -552.289220 4 1 iter: 37 10:19:15 -3.29 -2.44 -552.074669 4 1 iter: 38 10:20:17 -3.56 -2.63 -552.195385 3 1 iter: 39 10:21:19 -3.54 -2.38 -552.076616 3 1 iter: 40 10:22:21 -3.80 -2.76 -552.060802 3 1 iter: 41 10:23:23 -3.95 -2.79 -552.022932 3 1 iter: 42 10:24:25 -4.20 -3.10 -552.037850 3 1 iter: 43 10:25:27 -4.42 -3.12 -552.023309 3 1 iter: 44 10:26:29 -4.39 -3.36 -552.023704 2 1 iter: 45 10:27:31 -5.01 -3.20 -552.026202 3 1 iter: 46 10:28:33 -5.30 -3.43 -552.026266 2 1 iter: 47 10:29:35 -5.33 -3.50 -552.023229 2 1 iter: 48 10:30:37 -5.42 -3.44 -552.028648 3 1 iter: 49 10:31:39 -5.58 -3.52 -552.024919 3 1 iter: 50 10:32:41 -5.66 -3.63 -552.025898 2 1 iter: 51 10:33:42 -5.79 -3.71 -552.025075 2 1 iter: 52 10:34:44 -5.70 -3.81 -552.030873 2 1 iter: 53 10:35:47 -6.17 -3.59 -552.026515 2 1 iter: 54 10:36:49 -6.37 -4.20 -552.026105 2 1 iter: 55 10:37:50 -6.78 -4.26 -552.026079 2 1 iter: 56 10:38:49 -7.01 -4.16 -552.026217 2 1 iter: 57 10:39:49 -6.97 -4.36 -552.025671 2 1 iter: 58 10:40:49 -7.15 -4.41 -552.026141 2 1 iter: 59 10:41:50 -7.41 -4.62 -552.026162 2 1 Converged after 59 iterations. Dipole moment: (-54.084735, -45.077446, -0.175134) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +455.440033 Potential: -621.515400 External: +0.000000 XC: -411.201929 Entropy (-ST): -1.680324 Local: +26.091296 -------------------------- Free energy: -552.866324 Extrapolated: -552.026162 Dipole-layer corrected work functions: 5.687261, 6.218604 eV Fermi level: -5.95293 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.09806 0.54013 0 341 -6.03839 0.46769 0 342 -6.02809 0.45301 0 343 -5.96067 0.34622 1 340 -6.04029 0.47033 1 341 -5.96725 0.35715 1 342 -5.94550 0.32096 1 343 -5.92423 0.28582 No gap Forces in eV/Ang: 0 O 0.00250 0.02377 -0.35326 1 O 0.00116 -0.01151 0.47000 2 O -0.45248 -0.00004 -0.65897 3 O 0.45295 0.00013 -0.65809 4 O -0.00726 -0.01843 0.03040 5 O -0.01324 -0.00753 0.11000 6 O -0.03807 0.00041 -0.03653 7 O 0.03957 -0.00015 -0.04198 8 O 0.00307 0.01471 0.02665 9 O -0.00989 -0.00909 -0.01139 10 O 0.01450 0.00645 -0.00501 11 O 0.02132 0.00282 -0.01257 12 O 0.01169 0.02577 0.00006 13 O -0.01483 0.00742 -0.02379 14 O 0.00249 -0.02643 -0.35369 15 O 0.00171 0.01166 0.46997 16 O -0.45282 0.00012 -0.65645 17 O 0.45321 -0.00155 -0.65608 18 O -0.00582 0.01725 0.01721 19 O -0.01397 -0.00472 0.10591 20 O -0.03524 -0.01073 -0.03762 21 O 0.03697 0.00115 -0.03007 22 O 0.01926 -0.00925 0.05418 23 O -0.02198 0.01388 -0.03209 24 O 0.00488 0.01878 0.02352 25 O 0.01791 0.00152 0.03640 26 O 0.02222 -0.01793 -0.00161 27 O 0.04004 -0.01093 0.01732 28 O -0.00963 -0.05212 -0.01054 29 O 0.00197 -0.00060 -0.32671 30 O -0.00650 0.00064 0.47466 31 O -0.45278 -0.00016 -0.65633 32 O 0.45308 0.00126 -0.65596 33 O -0.01867 0.00203 0.01618 34 O 0.01535 -0.00968 0.50876 35 O -0.03479 0.00810 -0.03741 36 O 0.03628 -0.00343 -0.02940 37 O -0.01213 0.00190 0.01941 38 O -0.00253 -0.00216 -0.00247 39 O 0.01707 -0.01864 0.01427 40 O -0.01333 0.01027 0.04083 41 O 0.03881 0.00870 0.05166 42 O 0.05337 0.03209 0.02369 43 O 0.02147 0.04180 -0.00070 44 O -0.00036 0.00043 1.41269 45 O -0.00010 0.00010 1.41335 46 O -0.00168 -0.00038 1.41187 47 Ru 0.00009 0.00521 1.61674 48 Ru -0.00248 -0.00103 -2.38245 49 Ru -0.00062 0.01676 0.33264 50 Ru 0.00418 0.00033 -0.38481 51 Ru 0.00291 -0.00131 -0.01422 52 Ru 0.00078 0.02174 -0.01542 53 Ru -0.00118 0.02633 -0.06262 54 Ti 0.00631 0.01420 0.02637 55 Ru 0.00010 -0.00531 1.61700 56 Ru 0.00198 -0.00114 -2.36592 57 Ru -0.00176 -0.01632 0.34435 58 Ru -0.00957 0.12358 -0.27385 59 Ru 0.00112 0.00378 -0.00884 60 Ru -0.00314 -0.02753 -0.00878 61 Ru -0.00279 -0.03644 -0.07817 62 Ru 0.00042 0.00002 1.59757 63 Ru 0.00243 0.00220 -2.36584 64 Ru 0.01627 -0.00440 0.36145 65 Ru -0.00982 -0.11925 -0.27339 66 Ru -0.00540 -0.00103 -0.04697 67 Ru -0.00322 0.00635 -0.00842 68 Ru -0.03526 -0.00117 -0.12840 69 O 0.03028 -0.00227 0.18081 70 O 0.03222 -0.01530 0.05627 71 O -0.01151 -0.01137 0.02966 72 O -0.01031 -0.00450 0.00902 73 Ti -0.03191 -0.02429 -0.04874 74 Ti -0.02842 0.01939 -0.05323 75 O -0.01509 -0.04838 -0.03698 76 H -0.10356 -0.00007 0.06548 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O Oi O O O ORu OTi O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O ORu 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 3.198537 0.000005 20.168714 ( 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 0.009567 0.009552 23.373359 ( 0.0000, 0.0000, 0.0000) 9 O 3.191058 0.001280 22.719448 ( 0.0000, 0.0000, 0.0000) 10 O 1.238866 1.551455 21.406820 ( 0.0000, 0.0000, 0.0000) 11 O 5.149779 1.550857 21.413524 ( 0.0000, 0.0000, 0.0000) 12 O -0.002322 -0.001116 25.892002 ( 0.0000, 0.0000, 0.0000) 13 O 4.427082 1.549490 24.613547 ( 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 3.198307 3.106819 20.169717 ( 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 0.007056 3.091383 23.372721 ( 0.0000, 0.0000, 0.0000) 23 O 3.192406 3.105829 22.722841 ( 0.0000, 0.0000, 0.0000) 24 O 1.238672 4.654333 21.412379 ( 0.0000, 0.0000, 0.0000) 25 O 5.158114 4.655386 21.411220 ( 0.0000, 0.0000, 0.0000) 26 O -0.002873 3.104703 25.891104 ( 0.0000, 0.0000, 0.0000) 27 O 4.423935 4.653342 24.540892 ( 0.0000, 0.0000, 0.0000) 28 O 1.977800 4.686329 24.622903 ( 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 3.203434 6.216375 20.175637 ( 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 -0.002297 6.213919 23.379353 ( 0.0000, 0.0000, 0.0000) 38 O 3.193969 6.218204 22.687798 ( 0.0000, 0.0000, 0.0000) 39 O 1.238138 7.776240 21.412196 ( 0.0000, 0.0000, 0.0000) 40 O 5.159797 7.774728 21.410116 ( 0.0000, 0.0000, 0.0000) 41 O -0.116069 6.216040 25.859697 ( 0.0000, 0.0000, 0.0000) 42 O 4.423399 7.778221 24.534481 ( 0.0000, 0.0000, 0.0000) 43 O 1.976059 7.747583 24.618296 ( 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 -0.000769 0.002614 21.392180 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192018 1.552772 21.452786 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206603 -0.007404 24.811520 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.003943 1.551003 24.852487 ( 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 -0.001234 3.101868 21.391285 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200470 4.656987 21.441260 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207014 3.108861 24.809812 ( 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 0.001491 6.215046 21.461747 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201100 7.775711 21.440161 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210875 6.215171 24.792288 ( 0.0000, 0.0000, 0.0000) 69 O 3.358731 6.236258 26.481892 ( 0.0000, 0.0000, 0.0000) 70 O 3.210502 3.142360 26.505185 ( 0.0000, 0.0000, 0.0000) 71 O 3.221884 -0.037212 26.506151 ( 0.0000, 0.0000, 0.0000) 72 O 1.985078 1.550529 24.614802 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007412 7.942549 24.673867 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007695 4.485519 24.671894 ( 0.0000, 0.0000, 0.0000) 75 O 0.506279 6.229762 27.174014 ( 0.0000, 0.0000, 0.0000) 76 H -0.287711 6.218943 27.747816 ( 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 10:44:17 -3.70 +inf -552.158289 3 1 iter: 2 10:45:17 -2.11 -2.41 -571.935477 3 1 iter: 3 10:46:17 -2.50 -1.46 -552.806390 4 1 iter: 4 10:47:18 -2.81 -2.28 -552.203975 3 1 iter: 5 10:48:18 -3.42 -2.77 -552.135750 3 1 iter: 6 10:49:18 -3.55 -2.82 -552.026861 3 1 iter: 7 10:50:18 -4.25 -3.62 -552.034641 3 1 iter: 8 10:51:18 -4.78 -3.71 -552.045604 3 1 iter: 9 10:52:18 -4.78 -3.39 -552.025853 3 1 iter: 10 10:53:18 -5.21 -3.99 -552.030867 3 1 iter: 11 10:54:18 -5.46 -3.97 -552.031248 2 1 iter: 12 10:55:18 -5.64 -3.82 -552.030838 2 1 iter: 13 10:56:18 -5.77 -3.84 -552.026871 2 1 iter: 14 10:57:19 -6.04 -3.98 -552.028661 2 1 iter: 15 10:58:19 -6.23 -4.20 -552.026592 2 1 iter: 16 10:59:19 -6.55 -4.16 -552.027173 2 1 iter: 17 11:00:19 -6.58 -4.23 -552.026898 2 1 iter: 18 11:01:19 -6.83 -4.52 -552.027642 2 1 iter: 19 11:02:19 -7.09 -4.84 -552.027348 2 1 iter: 20 11:03:19 -7.24 -4.73 -552.027736 2 1 iter: 21 11:04:20 -7.69 -4.78 -552.027591 2 1 Converged after 21 iterations. Dipole moment: (-54.130363, -45.100983, -0.179538) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +454.490050 Potential: -620.721052 External: +0.000000 XC: -411.092453 Entropy (-ST): -1.679860 Local: +26.135794 -------------------------- Free energy: -552.867521 Extrapolated: -552.027591 Dipole-layer corrected work functions: 5.687649, 6.232351 eV Fermi level: -5.96000 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.10539 0.54040 0 341 -6.04568 0.46800 0 342 -6.03508 0.45290 0 343 -5.96843 0.34737 1 340 -6.04727 0.47020 1 341 -5.97417 0.35691 1 342 -5.95259 0.32098 1 343 -5.93118 0.28562 No gap Forces in eV/Ang: 0 O 0.00248 0.02369 -0.35070 1 O 0.00135 -0.01170 0.47231 2 O -0.45531 -0.00002 -0.65966 3 O 0.45591 0.00006 -0.65868 4 O -0.00614 -0.01376 0.02275 5 O -0.01303 -0.00845 0.11085 6 O -0.03868 0.00023 -0.03543 7 O 0.04006 -0.00031 -0.04129 8 O 0.00293 0.01415 0.00644 9 O -0.00840 -0.00506 -0.01769 10 O 0.01154 0.00587 -0.00570 11 O 0.01494 0.00394 -0.01178 12 O 0.01103 0.01596 -0.01455 13 O -0.01103 0.00625 -0.03354 14 O 0.00248 -0.02617 -0.35113 15 O 0.00188 0.01175 0.47251 16 O -0.45549 0.00007 -0.65715 17 O 0.45581 -0.00154 -0.65692 18 O -0.00478 0.01398 0.00882 19 O -0.01391 -0.00379 0.10748 20 O -0.03545 -0.01051 -0.03724 21 O 0.03707 0.00122 -0.03014 22 O 0.01633 -0.01107 0.02610 23 O -0.01850 0.01052 -0.03065 24 O 0.00321 0.01540 0.01920 25 O 0.00958 0.00016 0.02958 26 O 0.01988 -0.00911 -0.01153 27 O 0.02790 -0.01078 0.01210 28 O -0.00892 -0.04293 -0.01432 29 O 0.00195 -0.00074 -0.32457 30 O -0.00629 0.00071 0.47654 31 O -0.45545 -0.00014 -0.65701 32 O 0.45570 0.00132 -0.65679 33 O -0.01524 0.00047 0.01324 34 O 0.01446 -0.00933 0.50899 35 O -0.03510 0.00804 -0.03710 36 O 0.03648 -0.00333 -0.02960 37 O -0.00936 0.00329 0.00595 38 O -0.00205 -0.00290 0.00022 39 O 0.01175 -0.01622 0.01198 40 O -0.01104 0.00895 0.03260 41 O 0.01365 0.00699 0.00627 42 O 0.04024 0.02781 0.01865 43 O 0.01177 0.03488 -0.00838 44 O -0.00026 0.00054 1.40987 45 O 0.00001 -0.00004 1.41057 46 O -0.00168 -0.00036 1.40881 47 Ru 0.00018 0.00519 1.62001 48 Ru -0.00263 -0.00099 -2.38358 49 Ru -0.00091 0.01636 0.33365 50 Ru 0.00426 0.00024 -0.38646 51 Ru 0.00611 -0.00163 0.00191 52 Ru 0.00412 0.01098 -0.01321 53 Ru 0.00361 0.01493 0.00908 54 Ti 0.00458 0.01025 0.03353 55 Ru 0.00019 -0.00524 1.62022 56 Ru 0.00197 -0.00115 -2.36700 57 Ru -0.00193 -0.01588 0.34267 58 Ru -0.00945 0.12292 -0.27561 59 Ru 0.00593 0.00287 0.00600 60 Ru -0.00078 -0.01292 -0.00688 61 Ru -0.00133 -0.01775 0.01774 62 Ru 0.00046 -0.00002 1.60088 63 Ru 0.00239 0.00217 -2.36661 64 Ru 0.01568 -0.00443 0.36163 65 Ru -0.00966 -0.11854 -0.27533 66 Ru -0.00261 0.00242 -0.02696 67 Ru -0.00281 0.00296 -0.00438 68 Ru -0.00571 -0.00038 0.05462 69 O 0.01100 -0.00286 0.00268 70 O 0.03196 -0.01539 -0.02356 71 O -0.01065 -0.00925 -0.02647 72 O -0.00953 -0.00473 0.00053 73 Ti -0.02256 -0.01695 -0.02713 74 Ti -0.02272 0.01859 -0.03002 75 O -0.06627 -0.04819 0.05773 76 H -0.03465 0.00056 0.01903 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O Oi O O O ORu OTi OO ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O ORu 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 3.198378 -0.000367 20.169328 ( 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 0.009641 0.009907 23.373648 ( 0.0000, 0.0000, 0.0000) 9 O 3.190840 0.001129 22.719049 ( 0.0000, 0.0000, 0.0000) 10 O 1.239171 1.551605 21.406683 ( 0.0000, 0.0000, 0.0000) 11 O 5.150190 1.550947 21.413227 ( 0.0000, 0.0000, 0.0000) 12 O -0.002044 -0.000657 25.891735 ( 0.0000, 0.0000, 0.0000) 13 O 4.426784 1.549653 24.612777 ( 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 3.198182 3.107187 20.169990 ( 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 0.007480 3.091120 23.373548 ( 0.0000, 0.0000, 0.0000) 23 O 3.191924 3.106111 22.722071 ( 0.0000, 0.0000, 0.0000) 24 O 1.238762 4.654737 21.412883 ( 0.0000, 0.0000, 0.0000) 25 O 5.158405 4.655399 21.411997 ( 0.0000, 0.0000, 0.0000) 26 O -0.002365 3.104421 25.890881 ( 0.0000, 0.0000, 0.0000) 27 O 4.424705 4.653074 24.541226 ( 0.0000, 0.0000, 0.0000) 28 O 1.977574 4.685205 24.622572 ( 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 3.203034 6.216396 20.175985 ( 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 -0.002547 6.213992 23.379586 ( 0.0000, 0.0000, 0.0000) 38 O 3.193915 6.218137 22.687786 ( 0.0000, 0.0000, 0.0000) 39 O 1.238463 7.775822 21.412508 ( 0.0000, 0.0000, 0.0000) 40 O 5.159508 7.774959 21.410977 ( 0.0000, 0.0000, 0.0000) 41 O -0.115569 6.216224 25.860143 ( 0.0000, 0.0000, 0.0000) 42 O 4.424481 7.778938 24.534976 ( 0.0000, 0.0000, 0.0000) 43 O 1.976413 7.748493 24.618137 ( 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 -0.000638 0.002575 21.392124 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192099 1.553113 21.452444 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206662 -0.006961 24.811286 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.004068 1.551282 24.853273 ( 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 -0.001117 3.101945 21.391339 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200435 4.656573 21.441077 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206972 3.108301 24.809638 ( 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 0.001408 6.215084 21.460950 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201027 7.775807 21.440027 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210544 6.215156 24.792472 ( 0.0000, 0.0000, 0.0000) 69 O 3.359127 6.236191 26.483099 ( 0.0000, 0.0000, 0.0000) 70 O 3.211297 3.141979 26.505111 ( 0.0000, 0.0000, 0.0000) 71 O 3.221614 -0.037455 26.505853 ( 0.0000, 0.0000, 0.0000) 72 O 1.984837 1.550413 24.614870 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006792 7.942081 24.673055 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007095 4.485985 24.671000 ( 0.0000, 0.0000, 0.0000) 75 O 0.504962 6.228565 27.174840 ( 0.0000, 0.0000, 0.0000) 76 H -0.289012 6.218953 27.748585 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:06:27 -4.14 +inf -552.038327 3 1 iter: 2 11:07:20 -3.95 -3.34 -552.229999 2 1 iter: 3 11:08:12 -4.17 -2.35 -552.032356 3 1 iter: 4 11:09:04 -4.68 -3.70 -552.029579 3 1 iter: 5 11:09:57 -5.63 -3.58 -552.028345 3 1 iter: 6 11:10:49 -6.14 -4.17 -552.026250 2 1 iter: 7 11:11:42 -6.20 -3.94 -552.026500 2 1 iter: 8 11:12:34 -6.30 -4.17 -552.029476 2 1 iter: 9 11:13:27 -6.49 -4.28 -552.029752 2 1 iter: 10 11:14:19 -6.83 -4.17 -552.028303 2 1 iter: 11 11:15:11 -6.96 -4.34 -552.028085 2 1 iter: 12 11:16:04 -7.18 -4.57 -552.028709 2 1 iter: 13 11:16:56 -7.36 -4.75 -552.028610 2 1 iter: 14 11:17:48 -7.55 -4.86 -552.028426 2 1 Converged after 14 iterations. Dipole moment: (-54.202854, -45.127365, -0.180563) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +454.409254 Potential: -620.655504 External: +0.000000 XC: -411.081033 Entropy (-ST): -1.679788 Local: +26.138752 -------------------------- Free energy: -552.868320 Extrapolated: -552.028426 Dipole-layer corrected work functions: 5.687802, 6.235615 eV Fermi level: -5.96171 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.10739 0.54070 0 341 -6.04765 0.46836 0 342 -6.03672 0.45280 0 343 -5.97000 0.34714 1 340 -6.04888 0.47006 1 341 -5.97584 0.35684 1 342 -5.95442 0.32119 1 343 -5.93273 0.28537 No gap Forces in eV/Ang: 0 O 0.00245 0.02392 -0.35037 1 O 0.00149 -0.01172 0.47275 2 O -0.45517 0.00004 -0.65990 3 O 0.45579 0.00012 -0.65891 4 O -0.00452 -0.00724 0.00870 5 O -0.01255 -0.01038 0.11144 6 O -0.03957 -0.00003 -0.03375 7 O 0.04073 -0.00053 -0.04012 8 O 0.00253 0.01291 -0.00784 9 O -0.00557 0.00000 -0.01617 10 O 0.00595 0.00457 -0.00714 11 O 0.00803 0.00514 -0.01055 12 O 0.00920 0.00285 -0.01594 13 O -0.00929 0.00575 -0.03729 14 O 0.00248 -0.02609 -0.35086 15 O 0.00197 0.01178 0.47317 16 O -0.45534 0.00001 -0.65740 17 O 0.45564 -0.00157 -0.65716 18 O -0.00314 0.00907 -0.00419 19 O -0.01364 -0.00184 0.10898 20 O -0.03568 -0.00994 -0.03630 21 O 0.03718 0.00144 -0.03002 22 O 0.01083 -0.01198 0.00054 23 O -0.01226 0.00520 -0.01925 24 O -0.00040 0.01036 0.01153 25 O 0.00050 -0.00125 0.01813 26 O 0.01499 0.00363 -0.00795 27 O 0.00173 -0.00776 0.01262 28 O 0.00371 -0.02189 -0.00917 29 O 0.00195 -0.00103 -0.32439 30 O -0.00600 0.00072 0.47675 31 O -0.45530 -0.00013 -0.65731 32 O 0.45554 0.00131 -0.65700 33 O -0.00967 -0.00128 0.00682 34 O 0.01292 -0.00874 0.50734 35 O -0.03541 0.00771 -0.03612 36 O 0.03668 -0.00330 -0.02957 37 O -0.00566 0.00447 0.00277 38 O -0.00035 -0.00334 0.00565 39 O 0.00283 -0.01168 0.00753 40 O -0.00618 0.00620 0.01945 41 O 0.00908 0.00401 -0.00125 42 O 0.01225 0.01682 0.01838 43 O 0.00935 0.01753 -0.00953 44 O -0.00024 0.00073 1.40981 45 O 0.00004 -0.00013 1.41051 46 O -0.00167 -0.00044 1.40867 47 Ru 0.00022 0.00535 1.61981 48 Ru -0.00277 -0.00084 -2.38374 49 Ru -0.00141 0.01593 0.33619 50 Ru 0.00426 0.00021 -0.38689 51 Ru 0.00862 -0.00139 0.01280 52 Ru 0.00834 0.00119 -0.00742 53 Ru 0.00627 0.00842 0.00811 54 Ti 0.00134 0.00557 0.02702 55 Ru 0.00023 -0.00523 1.62006 56 Ru 0.00191 -0.00125 -2.36695 57 Ru -0.00225 -0.01531 0.34150 58 Ru -0.00942 0.12188 -0.27628 59 Ru 0.00973 0.00216 0.01566 60 Ru 0.00153 0.00532 0.00167 61 Ru -0.00070 -0.00463 0.02213 62 Ru 0.00047 -0.00019 1.60091 63 Ru 0.00229 0.00212 -2.36604 64 Ru 0.01487 -0.00450 0.36313 65 Ru -0.00957 -0.11754 -0.27619 66 Ru -0.00117 0.00541 -0.00961 67 Ru -0.00245 -0.00474 0.00578 68 Ru 0.00581 -0.00095 0.07445 69 O 0.00128 -0.00291 -0.04746 70 O 0.03034 -0.01379 -0.02978 71 O -0.00744 -0.00754 -0.02555 72 O -0.00074 -0.00354 -0.00256 73 Ti -0.00668 -0.00622 -0.01571 74 Ti -0.01203 0.01547 -0.01598 75 O -0.05259 -0.04545 0.06193 76 H -0.04107 0.00003 0.01885 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O Oi O O O ORu OTi OO ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O ORu 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 3.198032 -0.001072 20.170377 ( 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 0.009813 0.010761 23.373854 ( 0.0000, 0.0000, 0.0000) 9 O 3.190389 0.000929 22.718086 ( 0.0000, 0.0000, 0.0000) 10 O 1.239744 1.551937 21.406284 ( 0.0000, 0.0000, 0.0000) 11 O 5.150982 1.551220 21.412518 ( 0.0000, 0.0000, 0.0000) 12 O -0.001405 0.000032 25.890992 ( 0.0000, 0.0000, 0.0000) 13 O 4.426095 1.550046 24.610683 ( 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 3.197924 3.107941 20.170211 ( 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 0.008357 3.090419 23.374710 ( 0.0000, 0.0000, 0.0000) 23 O 3.190929 3.106635 22.720525 ( 0.0000, 0.0000, 0.0000) 24 O 1.238862 4.655578 21.413884 ( 0.0000, 0.0000, 0.0000) 25 O 5.158812 4.655380 21.413556 ( 0.0000, 0.0000, 0.0000) 26 O -0.001252 3.104165 25.890433 ( 0.0000, 0.0000, 0.0000) 27 O 4.425717 4.652501 24.542084 ( 0.0000, 0.0000, 0.0000) 28 O 1.977450 4.683110 24.621910 ( 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 3.202220 6.216387 20.176635 ( 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 -0.003047 6.214219 23.380052 ( 0.0000, 0.0000, 0.0000) 38 O 3.193839 6.217950 22.687951 ( 0.0000, 0.0000, 0.0000) 39 O 1.238967 7.774926 21.413139 ( 0.0000, 0.0000, 0.0000) 40 O 5.158951 7.775444 21.412687 ( 0.0000, 0.0000, 0.0000) 41 O -0.114492 6.216584 25.860958 ( 0.0000, 0.0000, 0.0000) 42 O 4.426220 7.780363 24.536216 ( 0.0000, 0.0000, 0.0000) 43 O 1.977215 7.750177 24.617686 ( 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 -0.000214 0.002486 21.392385 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192457 1.553620 21.451785 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206911 -0.006079 24.810737 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.004267 1.551821 24.855043 ( 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 -0.000683 3.102114 21.391833 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200432 4.656184 21.440918 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206889 3.107366 24.809457 ( 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 0.001253 6.215289 21.459566 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200857 7.775772 21.440050 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210145 6.215100 24.793838 ( 0.0000, 0.0000, 0.0000) 69 O 3.359767 6.236018 26.484190 ( 0.0000, 0.0000, 0.0000) 70 O 3.213253 3.141068 26.504618 ( 0.0000, 0.0000, 0.0000) 71 O 3.221045 -0.038008 26.505071 ( 0.0000, 0.0000, 0.0000) 72 O 1.984537 1.550162 24.614922 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005794 7.941284 24.671426 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005958 4.487056 24.669257 ( 0.0000, 0.0000, 0.0000) 75 O 0.502053 6.225628 27.177186 ( 0.0000, 0.0000, 0.0000) 76 H -0.292462 6.218960 27.750479 ( 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 11:19:52 -3.50 +inf -552.155757 3 1 iter: 2 11:20:44 -2.58 -2.63 -561.615564 3 1 iter: 3 11:21:37 -2.77 -1.61 -552.102905 3 1 iter: 4 11:22:29 -3.39 -2.86 -552.083533 3 1 iter: 5 11:23:22 -4.13 -2.96 -552.058680 3 1 iter: 6 11:24:14 -4.72 -3.27 -552.031057 3 1 iter: 7 11:25:07 -5.28 -3.37 -552.030142 2 1 iter: 8 11:25:59 -5.16 -3.40 -552.028825 2 1 iter: 9 11:26:52 -5.59 -3.90 -552.028941 2 1 iter: 10 11:27:44 -5.62 -3.89 -552.031809 2 1 iter: 11 11:28:37 -6.05 -3.77 -552.026938 3 1 iter: 12 11:29:29 -6.18 -3.90 -552.028290 2 1 iter: 13 11:30:30 -6.10 -4.03 -552.028984 2 1 iter: 14 11:31:33 -6.34 -4.42 -552.030144 2 1 iter: 15 11:32:35 -6.70 -4.20 -552.029532 2 1 iter: 16 11:33:37 -6.91 -4.38 -552.029554 2 1 iter: 17 11:34:38 -7.21 -4.55 -552.030059 2 1 iter: 18 11:35:40 -7.40 -4.39 -552.029353 2 1 iter: 19 11:36:42 -7.66 -4.80 -552.029256 2 1 Converged after 19 iterations. Dipole moment: (-54.395235, -45.176560, -0.181151) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +454.425933 Potential: -620.665121 External: +0.000000 XC: -411.087471 Entropy (-ST): -1.680268 Local: +26.137537 -------------------------- Free energy: -552.869390 Extrapolated: -552.029256 Dipole-layer corrected work functions: 5.687943, 6.237541 eV Fermi level: -5.96274 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.10897 0.54126 0 341 -6.04909 0.46892 0 342 -6.03765 0.45266 0 343 -5.97056 0.34636 1 340 -6.04975 0.46984 1 341 -5.97681 0.35675 1 342 -5.95563 0.32149 1 343 -5.93358 0.28507 No gap Forces in eV/Ang: 0 O 0.00236 0.02401 -0.35029 1 O 0.00186 -0.01188 0.47249 2 O -0.45589 0.00005 -0.66022 3 O 0.45652 0.00012 -0.65919 4 O -0.00256 0.00049 -0.00865 5 O -0.01130 -0.01365 0.11487 6 O -0.04078 -0.00062 -0.03197 7 O 0.04158 -0.00097 -0.03916 8 O 0.00134 0.00832 -0.02213 9 O -0.00055 0.00462 -0.01059 10 O -0.00061 0.00237 -0.00704 11 O 0.00134 0.00600 -0.00636 12 O 0.00547 -0.01669 -0.01238 13 O 0.00088 0.00609 -0.03804 14 O 0.00244 -0.02556 -0.35080 15 O 0.00221 0.01187 0.47290 16 O -0.45604 0.00010 -0.65781 17 O 0.45627 -0.00139 -0.65743 18 O -0.00126 0.00202 -0.01654 19 O -0.01262 0.00173 0.11400 20 O -0.03604 -0.00894 -0.03590 21 O 0.03735 0.00193 -0.03062 22 O 0.00132 -0.00879 -0.02938 23 O -0.00195 -0.00278 -0.00092 24 O -0.00365 0.00321 0.00035 25 O -0.01078 -0.00382 0.00134 26 O 0.00597 0.02292 -0.00255 27 O -0.03076 -0.00028 0.01170 28 O 0.01784 0.01428 0.00001 29 O 0.00206 -0.00150 -0.32561 30 O -0.00534 0.00076 0.47594 31 O -0.45599 -0.00024 -0.65770 32 O 0.45620 0.00114 -0.65726 33 O -0.00173 -0.00211 -0.00291 34 O 0.01081 -0.00774 0.50608 35 O -0.03619 0.00727 -0.03512 36 O 0.03730 -0.00329 -0.02977 37 O -0.00041 0.00536 0.00630 38 O 0.00271 -0.00232 0.01627 39 O -0.00787 -0.00384 0.00128 40 O -0.00149 0.00354 0.00115 41 O -0.00330 -0.00166 -0.00253 42 O -0.02692 -0.00507 0.01349 43 O 0.00440 -0.01218 -0.01207 44 O -0.00016 0.00049 1.41013 45 O 0.00010 -0.00002 1.41093 46 O -0.00162 -0.00031 1.40882 47 Ru 0.00027 0.00521 1.62011 48 Ru -0.00306 -0.00063 -2.38405 49 Ru -0.00263 0.01405 0.33921 50 Ru 0.00393 0.00009 -0.38709 51 Ru 0.00707 0.00276 0.01826 52 Ru 0.01080 -0.00971 -0.00208 53 Ru 0.00431 -0.00136 0.00308 54 Ti -0.00014 0.00129 0.00970 55 Ru 0.00028 -0.00496 1.62039 56 Ru 0.00180 -0.00118 -2.36763 57 Ru -0.00319 -0.01364 0.33707 58 Ru -0.00932 0.11848 -0.27798 59 Ru 0.01133 0.00038 0.01782 60 Ru 0.00139 0.02569 0.01347 61 Ru -0.00421 0.01129 0.01343 62 Ru 0.00048 -0.00032 1.60168 63 Ru 0.00209 0.00183 -2.36609 64 Ru 0.01242 -0.00418 0.36520 65 Ru -0.00936 -0.11423 -0.27856 66 Ru 0.00083 0.00520 0.01472 67 Ru -0.00255 -0.01279 0.01823 68 Ru 0.01649 0.00095 0.03271 69 O -0.00547 -0.00221 -0.04719 70 O 0.02527 -0.01161 -0.01694 71 O -0.00155 -0.00419 -0.01613 72 O 0.00674 0.00075 -0.00545 73 Ti 0.01641 0.00985 -0.00370 74 Ti 0.00696 0.00702 0.00100 75 O -0.04279 -0.04260 0.07159 76 H -0.04298 -0.00089 0.01000 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O Oi O O O ORu OTi OO ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O ORu Ru O O ORu 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 3.197709 -0.001631 20.171062 ( 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 0.009971 0.011577 23.373659 ( 0.0000, 0.0000, 0.0000) 9 O 3.190027 0.000840 22.717156 ( 0.0000, 0.0000, 0.0000) 10 O 1.240193 1.552241 21.405849 ( 0.0000, 0.0000, 0.0000) 11 O 5.151653 1.551542 21.411851 ( 0.0000, 0.0000, 0.0000) 12 O -0.000805 0.000269 25.890225 ( 0.0000, 0.0000, 0.0000) 13 O 4.425599 1.550476 24.608359 ( 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 3.197693 3.108577 20.170115 ( 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 0.009067 3.089726 23.375144 ( 0.0000, 0.0000, 0.0000) 23 O 3.190112 3.106998 22.719302 ( 0.0000, 0.0000, 0.0000) 24 O 1.238882 4.656305 21.414683 ( 0.0000, 0.0000, 0.0000) 25 O 5.158950 4.655292 21.414813 ( 0.0000, 0.0000, 0.0000) 26 O -0.000272 3.104388 25.890052 ( 0.0000, 0.0000, 0.0000) 27 O 4.425973 4.652060 24.542979 ( 0.0000, 0.0000, 0.0000) 28 O 1.977670 4.681749 24.621407 ( 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 3.201544 6.216351 20.177092 ( 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 -0.003451 6.214493 23.380595 ( 0.0000, 0.0000, 0.0000) 38 O 3.193833 6.217768 22.688397 ( 0.0000, 0.0000, 0.0000) 39 O 1.239232 7.774152 21.413662 ( 0.0000, 0.0000, 0.0000) 40 O 5.158472 7.775900 21.414066 ( 0.0000, 0.0000, 0.0000) 41 O -0.113692 6.216831 25.861670 ( 0.0000, 0.0000, 0.0000) 42 O 4.427102 7.781365 24.537431 ( 0.0000, 0.0000, 0.0000) 43 O 1.977936 7.751258 24.617113 ( 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 0.000224 0.002486 21.392862 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192920 1.553866 21.451212 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207153 -0.005397 24.810226 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.004439 1.552286 24.856565 ( 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 -0.000153 3.102252 21.392480 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200436 4.656314 21.441043 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206721 3.106801 24.809337 ( 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 0.001142 6.215523 21.458722 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200672 7.775522 21.440396 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210067 6.215085 24.794896 ( 0.0000, 0.0000, 0.0000) 69 O 3.360230 6.235845 26.484785 ( 0.0000, 0.0000, 0.0000) 70 O 3.215253 3.140135 26.504147 ( 0.0000, 0.0000, 0.0000) 71 O 3.220574 -0.038520 26.504285 ( 0.0000, 0.0000, 0.0000) 72 O 1.984404 1.549991 24.614882 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005307 7.940835 24.670022 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005205 4.488011 24.667856 ( 0.0000, 0.0000, 0.0000) 75 O 0.499008 6.222515 27.180231 ( 0.0000, 0.0000, 0.0000) 76 H -0.296064 6.218946 27.752194 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:39:14 -3.52 +inf -552.343564 3 1 iter: 2 11:40:16 -2.17 -2.40 -575.336062 3 1 iter: 3 11:41:18 -2.36 -1.48 -552.123049 3 1 iter: 4 11:42:20 -3.11 -2.81 -552.084821 3 1 iter: 5 11:43:22 -3.86 -2.89 -552.047029 3 1 iter: 6 11:44:24 -4.45 -3.36 -552.030614 3 1 iter: 7 11:45:26 -4.90 -3.19 -552.029268 2 1 iter: 8 11:46:27 -4.85 -3.14 -552.019878 3 1 iter: 9 11:47:36 -4.85 -3.26 -552.031335 3 1 iter: 10 11:48:38 -5.44 -4.01 -552.030938 2 1 iter: 11 11:49:40 -5.86 -4.05 -552.028767 2 1 iter: 12 11:50:42 -5.82 -3.87 -552.031542 2 1 iter: 13 11:51:41 -6.01 -3.94 -552.028724 2 1 iter: 14 11:52:41 -6.22 -4.19 -552.031112 2 1 iter: 15 11:53:42 -6.65 -4.21 -552.030373 2 1 iter: 16 11:54:42 -6.79 -4.37 -552.030377 2 1 iter: 17 11:55:42 -7.08 -4.55 -552.030063 2 1 iter: 18 11:56:42 -7.34 -4.71 -552.030119 2 1 iter: 19 11:57:42 -7.56 -4.79 -552.029656 2 1 Converged after 19 iterations. Dipole moment: (-54.597147, -45.203329, -0.181342) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +454.469831 Potential: -620.700036 External: +0.000000 XC: -411.097827 Entropy (-ST): -1.680609 Local: +26.138680 -------------------------- Free energy: -552.869961 Extrapolated: -552.029656 Dipole-layer corrected work functions: 5.687976, 6.238153 eV Fermi level: -5.96306 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.10961 0.54157 0 341 -6.04968 0.46929 0 342 -6.03792 0.45257 0 343 -5.97053 0.34578 1 340 -6.04997 0.46969 1 341 -5.97716 0.35678 1 342 -5.95608 0.32170 1 343 -5.93381 0.28492 No gap Forces in eV/Ang: 0 O 0.00229 0.02400 -0.34965 1 O 0.00219 -0.01180 0.47238 2 O -0.45535 -0.00001 -0.66005 3 O 0.45601 0.00003 -0.65900 4 O -0.00087 0.00592 -0.01956 5 O -0.01013 -0.01593 0.11954 6 O -0.04166 -0.00118 -0.03034 7 O 0.04217 -0.00135 -0.03825 8 O -0.00037 0.00244 -0.02044 9 O 0.00395 0.00750 -0.00212 10 O -0.00400 -0.00051 -0.00406 11 O -0.00357 0.00477 -0.00044 12 O -0.00099 -0.02800 -0.00438 13 O 0.01568 0.00363 -0.02214 14 O 0.00238 -0.02507 -0.35008 15 O 0.00242 0.01160 0.47271 16 O -0.45549 0.00014 -0.65772 17 O 0.45566 -0.00126 -0.65726 18 O 0.00040 -0.00388 -0.01877 19 O -0.01137 0.00454 0.11964 20 O -0.03610 -0.00803 -0.03547 21 O 0.03730 0.00242 -0.03078 22 O -0.00709 -0.00114 -0.03860 23 O 0.00651 -0.00994 0.01584 24 O -0.00383 -0.00323 -0.00795 25 O -0.01574 -0.00502 -0.01040 26 O -0.00581 0.03348 0.00136 27 O -0.04267 0.00474 0.00680 28 O 0.01875 0.03951 0.00670 29 O 0.00217 -0.00176 -0.32601 30 O -0.00478 0.00089 0.47585 31 O -0.45544 -0.00021 -0.65758 32 O 0.45560 0.00111 -0.65705 33 O 0.00475 -0.00132 -0.01111 34 O 0.00937 -0.00702 0.50404 35 O -0.03662 0.00690 -0.03411 36 O 0.03767 -0.00335 -0.02948 37 O 0.00425 0.00417 0.00618 38 O 0.00478 -0.00023 0.02236 39 O -0.01374 0.00527 -0.00319 40 O 0.00206 0.00093 -0.01112 41 O -0.00430 -0.00475 0.00932 42 O -0.04796 -0.02265 0.00367 43 O -0.00498 -0.03303 -0.01329 44 O -0.00010 0.00030 1.40996 45 O 0.00013 -0.00011 1.41089 46 O -0.00155 -0.00002 1.40876 47 Ru 0.00032 0.00519 1.61969 48 Ru -0.00328 -0.00062 -2.38404 49 Ru -0.00379 0.01207 0.34215 50 Ru 0.00353 -0.00009 -0.38598 51 Ru 0.00320 0.00448 0.01109 52 Ru 0.01017 -0.01045 -0.00207 53 Ru 0.00065 -0.00682 -0.00525 54 Ti -0.00128 -0.00034 -0.00937 55 Ru 0.00034 -0.00498 1.62002 56 Ru 0.00172 -0.00123 -2.36788 57 Ru -0.00408 -0.01188 0.33457 58 Ru -0.00933 0.11515 -0.27804 59 Ru 0.00810 0.00071 0.00906 60 Ru 0.00008 0.02759 0.01556 61 Ru -0.00518 0.01889 0.00227 62 Ru 0.00050 -0.00026 1.60176 63 Ru 0.00192 0.00189 -2.36617 64 Ru 0.01022 -0.00387 0.36744 65 Ru -0.00923 -0.11102 -0.27909 66 Ru -0.00100 0.00323 0.02426 67 Ru -0.00272 -0.01324 0.01889 68 Ru 0.01705 0.00280 0.00190 69 O -0.01069 -0.00127 -0.03632 70 O 0.01364 -0.00907 0.00033 71 O 0.00441 0.00078 -0.00313 72 O 0.00618 0.00475 -0.00633 73 Ti 0.02960 0.01617 0.00119 74 Ti 0.02037 0.00286 0.01027 75 O -0.02020 -0.03452 0.03617 76 H -0.05715 -0.00159 0.00825 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O Oi O O O ORu OTi OO ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O ORu Ru O O ORu 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 3.197531 -0.001824 20.171107 ( 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 0.010042 0.012018 23.373277 ( 0.0000, 0.0000, 0.0000) 9 O 3.189911 0.000910 22.716666 ( 0.0000, 0.0000, 0.0000) 10 O 1.240365 1.552384 21.405576 ( 0.0000, 0.0000, 0.0000) 11 O 5.151943 1.551776 21.411518 ( 0.0000, 0.0000, 0.0000) 12 O -0.000528 -0.000053 25.889786 ( 0.0000, 0.0000, 0.0000) 13 O 4.425639 1.550746 24.606877 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197582 3.108836 20.169798 ( 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 0.009307 3.089381 23.374792 ( 0.0000, 0.0000, 0.0000) 23 O 3.189806 3.107018 22.718945 ( 0.0000, 0.0000, 0.0000) 24 O 1.238842 4.656619 21.414961 ( 0.0000, 0.0000, 0.0000) 25 O 5.158779 4.655168 21.415287 ( 0.0000, 0.0000, 0.0000) 26 O 0.000113 3.105031 25.889873 ( 0.0000, 0.0000, 0.0000) 27 O 4.425467 4.651916 24.543525 ( 0.0000, 0.0000, 0.0000) 28 O 1.978042 4.681698 24.621258 ( 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 3.201278 6.216319 20.177142 ( 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 -0.003586 6.214692 23.380973 ( 0.0000, 0.0000, 0.0000) 38 O 3.193907 6.217679 22.688983 ( 0.0000, 0.0000, 0.0000) 39 O 1.239157 7.773857 21.413878 ( 0.0000, 0.0000, 0.0000) 40 O 5.158257 7.776147 21.414593 ( 0.0000, 0.0000, 0.0000) 41 O -0.113351 6.216882 25.862222 ( 0.0000, 0.0000, 0.0000) 42 O 4.426807 7.781494 24.538077 ( 0.0000, 0.0000, 0.0000) 43 O 1.978198 7.751272 24.616604 ( 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 0.000480 0.002561 21.393232 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193305 1.553851 21.450867 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207270 -0.005158 24.809896 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.004512 1.552526 24.857160 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000226 3.102337 21.392903 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200429 4.656773 21.441333 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206550 3.106804 24.809315 ( 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 0.001060 6.215680 21.458660 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200532 7.775206 21.440843 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210278 6.215130 24.795414 ( 0.0000, 0.0000, 0.0000) 69 O 3.360301 6.235740 26.484605 ( 0.0000, 0.0000, 0.0000) 70 O 3.216461 3.139516 26.503941 ( 0.0000, 0.0000, 0.0000) 71 O 3.220412 -0.038759 26.503842 ( 0.0000, 0.0000, 0.0000) 72 O 1.984405 1.549987 24.614763 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005523 7.940851 24.669312 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005154 4.488543 24.667298 ( 0.0000, 0.0000, 0.0000) 75 O 0.497131 6.220390 27.182283 ( 0.0000, 0.0000, 0.0000) 76 H -0.298808 6.218914 27.753174 ( 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 12:00:07 -3.78 +inf -552.359366 3 1 iter: 2 12:01:06 -2.16 -2.40 -576.249938 3 1 iter: 3 12:02:06 -2.35 -1.48 -552.126080 3 1 iter: 4 12:03:07 -3.09 -2.80 -552.084543 3 1 iter: 5 12:04:06 -3.86 -2.90 -552.047293 3 1 iter: 6 12:05:08 -4.42 -3.37 -552.031462 3 1 iter: 7 12:06:08 -4.86 -3.21 -552.029965 2 1 iter: 8 12:07:09 -4.81 -3.14 -552.020821 3 1 iter: 9 12:08:08 -4.84 -3.31 -552.032025 3 1 iter: 10 12:09:08 -5.43 -4.10 -552.031612 2 1 iter: 11 12:10:09 -5.82 -4.17 -552.029947 2 1 iter: 12 12:11:09 -5.88 -4.09 -552.031562 2 1 iter: 13 12:12:09 -6.16 -4.13 -552.029233 2 1 iter: 14 12:13:06 -6.32 -4.24 -552.031170 2 1 iter: 15 12:13:58 -6.69 -4.42 -552.030578 2 1 iter: 16 12:14:51 -6.86 -4.61 -552.030700 2 1 iter: 17 12:15:43 -7.12 -4.59 -552.030276 2 1 iter: 18 12:16:35 -7.34 -4.68 -552.030391 2 1 iter: 19 12:17:28 -7.57 -5.01 -552.030326 2 1 Converged after 19 iterations. Dipole moment: (-54.725116, -45.198986, -0.181622) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +454.527348 Potential: -620.750801 External: +0.000000 XC: -411.104116 Entropy (-ST): -1.680115 Local: +26.137301 -------------------------- Free energy: -552.870383 Extrapolated: -552.030326 Dipole-layer corrected work functions: 5.687424, 6.238449 eV Fermi level: -5.96294 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.10947 0.54157 0 341 -6.04938 0.46905 0 342 -6.03814 0.45308 0 343 -5.97001 0.34512 1 340 -6.05019 0.47018 1 341 -5.97728 0.35720 1 342 -5.95612 0.32197 1 343 -5.93363 0.28483 No gap Forces in eV/Ang: 0 O 0.00225 0.02381 -0.34904 1 O 0.00237 -0.01156 0.47235 2 O -0.45522 -0.00001 -0.65965 3 O 0.45590 -0.00000 -0.65860 4 O -0.00054 0.00477 -0.01497 5 O -0.00960 -0.01648 0.12201 6 O -0.04164 -0.00138 -0.02994 7 O 0.04211 -0.00143 -0.03820 8 O -0.00063 0.00014 -0.01170 9 O 0.00447 0.00496 -0.00031 10 O -0.00247 -0.00079 -0.00240 11 O -0.00109 0.00405 0.00127 12 O -0.00246 -0.02178 -0.00154 13 O 0.01565 0.00251 -0.01088 14 O 0.00233 -0.02470 -0.34947 15 O 0.00251 0.01133 0.47226 16 O -0.45534 0.00012 -0.65736 17 O 0.45547 -0.00124 -0.65688 18 O 0.00087 -0.00355 -0.01042 19 O -0.01048 0.00575 0.12211 20 O -0.03582 -0.00764 -0.03571 21 O 0.03713 0.00255 -0.03116 22 O -0.00720 0.00371 -0.02558 23 O 0.00762 -0.00925 0.01366 24 O -0.00189 -0.00303 -0.00817 25 O -0.01240 -0.00377 -0.01035 26 O -0.00813 0.02684 -0.00082 27 O -0.02677 0.00446 0.00125 28 O 0.01102 0.03574 0.00629 29 O 0.00224 -0.00175 -0.32598 30 O -0.00451 0.00089 0.47621 31 O -0.45528 -0.00017 -0.65719 32 O 0.45542 0.00112 -0.65665 33 O 0.00569 0.00017 -0.00955 34 O 0.00850 -0.00676 0.50706 35 O -0.03649 0.00672 -0.03391 36 O 0.03767 -0.00335 -0.02947 37 O 0.00428 0.00253 0.01123 38 O 0.00559 0.00097 0.01921 39 O -0.01092 0.00644 -0.00327 40 O 0.00222 0.00082 -0.01145 41 O -0.00870 -0.00780 0.01737 42 O -0.03174 -0.01984 -0.00485 43 O -0.00541 -0.02895 -0.01549 44 O -0.00006 0.00022 1.41198 45 O 0.00013 -0.00014 1.41297 46 O -0.00151 0.00010 1.41100 47 Ru 0.00035 0.00525 1.61962 48 Ru -0.00338 -0.00063 -2.38102 49 Ru -0.00453 0.01083 0.34329 50 Ru 0.00314 -0.00007 -0.38373 51 Ru -0.00225 0.00507 -0.00042 52 Ru 0.00566 -0.00476 -0.00248 53 Ru -0.00332 -0.00856 -0.00392 54 Ti -0.00052 0.00048 -0.01540 55 Ru 0.00037 -0.00506 1.61996 56 Ru 0.00169 -0.00140 -2.36531 57 Ru -0.00459 -0.01065 0.33482 58 Ru -0.00952 0.11335 -0.27639 59 Ru 0.00137 0.00056 -0.00284 60 Ru -0.00178 0.01480 0.01191 61 Ru -0.00388 0.01838 0.00108 62 Ru 0.00052 -0.00024 1.60193 63 Ru 0.00183 0.00209 -2.36358 64 Ru 0.00914 -0.00384 0.36880 65 Ru -0.00928 -0.10942 -0.27747 66 Ru -0.00250 -0.00042 0.02076 67 Ru -0.00260 -0.00679 0.01163 68 Ru 0.01016 0.00354 -0.01710 69 O -0.01047 -0.00022 -0.00908 70 O 0.00858 -0.00974 0.00714 71 O 0.00566 0.00231 -0.00020 72 O 0.00243 0.00591 -0.00638 73 Ti 0.02444 0.01063 0.00001 74 Ti 0.02012 0.00438 0.00965 75 O -0.00915 -0.01898 0.00875 76 H -0.05334 -0.00168 0.00122 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O Ru O Oi O O O ORu OTi OO ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O ORu Ru O O ORu 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 3.197332 -0.001932 20.170862 ( 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 0.010101 0.012472 23.372655 ( 0.0000, 0.0000, 0.0000) 9 O 3.189892 0.001072 22.716137 ( 0.0000, 0.0000, 0.0000) 10 O 1.240507 1.552517 21.405243 ( 0.0000, 0.0000, 0.0000) 11 O 5.152250 1.552112 21.411206 ( 0.0000, 0.0000, 0.0000) 12 O -0.000298 -0.000835 25.889281 ( 0.0000, 0.0000, 0.0000) 13 O 4.426028 1.551084 24.605127 ( 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 3.197488 3.109035 20.169297 ( 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 0.009401 3.089135 23.373929 ( 0.0000, 0.0000, 0.0000) 23 O 3.189662 3.106839 22.718839 ( 0.0000, 0.0000, 0.0000) 24 O 1.238774 4.656888 21.415071 ( 0.0000, 0.0000, 0.0000) 25 O 5.158341 4.654961 21.415558 ( 0.0000, 0.0000, 0.0000) 26 O 0.000326 3.106265 25.889625 ( 0.0000, 0.0000, 0.0000) 27 O 4.424467 4.651859 24.544078 ( 0.0000, 0.0000, 0.0000) 28 O 1.978615 4.682412 24.621228 ( 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 3.201131 6.216300 20.176999 ( 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 -0.003633 6.214950 23.381669 ( 0.0000, 0.0000, 0.0000) 38 O 3.194120 6.217616 22.690014 ( 0.0000, 0.0000, 0.0000) 39 O 1.238854 7.773693 21.414033 ( 0.0000, 0.0000, 0.0000) 40 O 5.158078 7.776430 21.414891 ( 0.0000, 0.0000, 0.0000) 41 O -0.113278 6.216726 25.863202 ( 0.0000, 0.0000, 0.0000) 42 O 4.425931 7.781217 24.538573 ( 0.0000, 0.0000, 0.0000) 43 O 1.978347 7.750675 24.615677 ( 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 0.000654 0.002764 21.393533 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193802 1.553764 21.450444 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207287 -0.005129 24.809586 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.004586 1.552797 24.857410 ( 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 0.000605 3.102436 21.393200 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200366 4.657495 21.441882 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206290 3.107242 24.809451 ( 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 0.000909 6.215806 21.459056 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200326 7.774773 21.441522 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210710 6.215267 24.795637 ( 0.0000, 0.0000, 0.0000) 69 O 3.360122 6.235631 26.484250 ( 0.0000, 0.0000, 0.0000) 70 O 3.217905 3.138626 26.503827 ( 0.0000, 0.0000, 0.0000) 71 O 3.220376 -0.038947 26.503298 ( 0.0000, 0.0000, 0.0000) 72 O 1.984425 1.550126 24.614480 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006261 7.941064 24.668573 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005554 4.489222 24.666944 ( 0.0000, 0.0000, 0.0000) 75 O 0.494917 6.217841 27.184604 ( 0.0000, 0.0000, 0.0000) 76 H -0.302767 6.218843 27.754096 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:19:31 -3.98 +inf -552.043892 3 1 iter: 2 12:20:23 -4.31 -3.55 -552.021079 3 1 iter: 3 12:21:16 -4.41 -2.86 -552.073108 3 1 iter: 4 12:22:08 -4.90 -2.88 -552.035427 3 1 iter: 5 12:23:00 -5.63 -3.85 -552.032041 2 1 iter: 6 12:23:53 -5.99 -4.16 -552.029964 2 1 iter: 7 12:24:45 -6.10 -4.23 -552.029305 2 1 iter: 8 12:25:37 -6.31 -4.15 -552.031195 2 1 iter: 9 12:26:33 -6.67 -4.52 -552.030590 2 1 iter: 10 12:27:34 -6.94 -4.52 -552.030474 2 1 iter: 11 12:28:36 -6.96 -4.58 -552.030122 2 1 iter: 12 12:29:38 -7.25 -4.29 -552.030882 2 1 iter: 13 12:30:40 -7.94 -4.80 -552.030657 2 1 Converged after 13 iterations. Dipole moment: (-54.860118, -45.170965, -0.181310) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +454.587909 Potential: -620.805619 External: +0.000000 XC: -411.106383 Entropy (-ST): -1.680299 Local: +26.133585 -------------------------- Free energy: -552.870807 Extrapolated: -552.030657 Dipole-layer corrected work functions: 5.687631, 6.237708 eV Fermi level: -5.96267 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.10909 0.54145 0 341 -6.04919 0.46917 0 342 -6.03778 0.45295 0 343 -5.96980 0.34520 1 340 -6.04980 0.47001 1 341 -5.97693 0.35705 1 342 -5.95576 0.32182 1 343 -5.93349 0.28505 No gap Forces in eV/Ang: 0 O 0.00221 0.02355 -0.34981 1 O 0.00254 -0.01113 0.47259 2 O -0.45541 0.00004 -0.65980 3 O 0.45611 0.00002 -0.65873 4 O 0.00047 0.00131 -0.00522 5 O -0.00942 -0.01661 0.12439 6 O -0.04139 -0.00164 -0.03168 7 O 0.04170 -0.00142 -0.04045 8 O -0.00127 -0.00260 0.00793 9 O 0.00385 0.00162 0.00374 10 O 0.00191 -0.00123 -0.00117 11 O -0.00052 0.00146 0.00097 12 O -0.00427 -0.00650 0.00142 13 O 0.00922 -0.00155 0.01365 14 O 0.00226 -0.02438 -0.35035 15 O 0.00254 0.01093 0.47233 16 O -0.45553 0.00005 -0.65757 17 O 0.45563 -0.00125 -0.65708 18 O 0.00109 -0.00119 0.00591 19 O -0.00930 0.00732 0.12379 20 O -0.03519 -0.00720 -0.03782 21 O 0.03664 0.00263 -0.03343 22 O -0.00531 0.01355 0.00504 23 O 0.00565 -0.00682 0.00817 24 O 0.00094 -0.00249 -0.00579 25 O -0.00294 0.00084 -0.00731 26 O -0.00894 0.00923 -0.00663 27 O 0.00787 0.00312 -0.00649 28 O -0.00845 0.01789 0.00614 29 O 0.00231 -0.00158 -0.32710 30 O -0.00435 0.00077 0.47706 31 O -0.45547 -0.00013 -0.65740 32 O 0.45559 0.00112 -0.65688 33 O 0.00640 0.00294 -0.00609 34 O 0.00692 -0.00692 0.51068 35 O -0.03610 0.00657 -0.03519 36 O 0.03749 -0.00340 -0.03116 37 O 0.00235 -0.00102 0.00844 38 O 0.00513 0.00238 0.01099 39 O -0.00355 0.00791 -0.00281 40 O 0.00185 -0.00081 -0.00971 41 O -0.01046 -0.00386 0.01258 42 O 0.00476 -0.00850 -0.01458 43 O -0.00684 -0.01119 -0.01205 44 O -0.00004 0.00017 1.41050 45 O 0.00007 -0.00008 1.41155 46 O -0.00144 0.00012 1.40998 47 Ru 0.00037 0.00540 1.61914 48 Ru -0.00344 -0.00059 -2.38155 49 Ru -0.00509 0.00913 0.34150 50 Ru 0.00287 -0.00007 -0.38434 51 Ru -0.00583 0.00094 -0.01951 52 Ru -0.00124 0.00578 -0.00455 53 Ru -0.00285 -0.00070 -0.01887 54 Ti -0.00200 0.00397 -0.01486 55 Ru 0.00040 -0.00514 1.61955 56 Ru 0.00169 -0.00178 -2.36670 57 Ru -0.00499 -0.00891 0.33178 58 Ru -0.00982 0.11256 -0.27595 59 Ru -0.00541 0.00560 -0.01953 60 Ru -0.00333 -0.00522 0.00008 61 Ru -0.00083 0.00590 -0.01395 62 Ru 0.00054 -0.00031 1.60170 63 Ru 0.00175 0.00243 -2.36494 64 Ru 0.00884 -0.00382 0.36787 65 Ru -0.00953 -0.10896 -0.27681 66 Ru -0.00861 -0.00472 0.00785 67 Ru -0.00126 0.00043 -0.00522 68 Ru 0.00099 0.00524 -0.03488 69 O -0.00885 0.00249 0.02265 70 O -0.00134 -0.01346 0.02091 71 O 0.00615 0.00602 0.01215 72 O -0.00301 0.00656 -0.00143 73 Ti 0.00665 -0.00149 -0.00286 74 Ti 0.01095 0.00610 0.00035 75 O -0.02637 -0.00159 0.01431 76 H -0.02620 -0.00172 -0.01555 Writing to Ti-ACE-OOH1-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 0.730 0.729 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 96.406 96.406 1.0% | Hamiltonian: 4.041 0.001 0.0% | Atomic: 0.531 0.007 0.0% | XC Correction: 0.524 0.524 0.0% | Calculate atomic Hamiltonians: 0.068 0.068 0.0% | Communicate: 1.725 1.725 0.0% | Hartree integrate/restrict: 0.032 0.032 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.017 0.404 0.0% | Communicate bwd 0: 0.110 0.110 0.0% | Communicate bwd 1: 0.119 0.119 0.0% | Communicate fwd 0: 0.104 0.104 0.0% | Communicate fwd 1: 0.130 0.130 0.0% | fft: 0.068 0.068 0.0% | fft2: 0.082 0.082 0.0% | XC 3D grid: 0.661 0.661 0.0% | vbar: 0.005 0.005 0.0% | LCAO initialization: 54.325 5.330 0.1% | LCAO eigensolver: 25.188 0.026 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.881 8.881 0.1% | Orbital Layouts: 16.205 16.205 0.2% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.074 0.074 0.0% | LCAO to grid: 20.204 20.204 0.2% | Set positions (LCAO WFS): 3.603 2.903 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.397 0.397 0.0% | mktci: 0.298 0.298 0.0% | Redistribute: 0.009 0.009 0.0% | SCF-cycle: 9572.117 0.441 0.0% | Davidson: 9414.424 1477.135 14.6% |-----| Apply hamiltonian: 189.112 189.112 1.9% || Subspace diag: 1481.684 0.098 0.0% | calc_h_matrix: 520.252 357.437 3.5% || Apply hamiltonian: 162.816 162.816 1.6% || diagonalize: 77.744 77.744 0.8% | rotate_psi: 883.590 883.590 8.8% |---| calc. matrices: 3707.672 2614.547 25.9% |---------| Apply hamiltonian: 1093.125 1093.125 10.8% |---| diagonalize: 798.304 798.304 7.9% |--| rotate_psi: 1760.517 1760.517 17.5% |------| Density: 19.582 0.006 0.0% | Atomic density matrices: 2.529 2.529 0.0% | Mix: 0.799 0.799 0.0% | Multipole moments: 0.251 0.251 0.0% | Pseudo density: 15.997 15.992 0.2% | Symmetrize density: 0.005 0.005 0.0% | Hamiltonian: 91.845 0.029 0.0% | Atomic: 11.997 0.153 0.0% | XC Correction: 11.844 11.844 0.1% | Calculate atomic Hamiltonians: 1.582 1.582 0.0% | Communicate: 39.009 39.009 0.4% | Hartree integrate/restrict: 0.743 0.743 0.0% | Poisson: 23.133 9.272 0.1% | Communicate bwd 0: 2.479 2.479 0.0% | Communicate bwd 1: 2.657 2.657 0.0% | Communicate fwd 0: 2.329 2.329 0.0% | Communicate fwd 1: 2.914 2.914 0.0% | fft: 1.614 1.614 0.0% | fft2: 1.868 1.868 0.0% | XC 3D grid: 15.227 15.227 0.2% | vbar: 0.124 0.124 0.0% | Orthonormalize: 45.826 0.007 0.0% | calc_s_matrix: 7.366 7.366 0.1% | inverse-cholesky: 20.000 20.000 0.2% | projections: 0.001 0.001 0.0% | rotate_psi_s: 18.452 18.452 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 360.172 360.172 3.6% || ------------------------------------------------------------------- Total: 10087.801 100.0% Memory usage: 520.87 MiB Date: Thu Sep 14 12:30:54 2023