___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node496.cluster Date: Tue Aug 22 08:27:40 2023 Arch: x86_64 Pid: 33812 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Reference energy: -2762205.285851 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.83 MiB Calculator: 228.15 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.01 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.71 MiB Arrays psit_nG: 144.84 MiB Eigensolver: 74.78 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 1364 Number of bands in calculation: 412 Bands to converge: occupied states only Number of valence electrons: 679 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196386 -0.002950 20.157386 ( 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 -0.009447 0.070796 23.328144 ( 0.0000, 0.0000, 0.0000) 9 O 3.196681 0.003768 22.758757 ( 0.0000, 0.0000, 0.0000) 10 O 1.261117 1.553731 21.382926 ( 0.0000, 0.0000, 0.0000) 11 O 5.129098 1.553328 21.379053 ( 0.0000, 0.0000, 0.0000) 12 O -0.002724 0.084496 25.812797 ( 0.0000, 0.0000, 0.0000) 13 O 4.415504 1.561930 24.672974 ( 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 3.195977 3.118805 20.171069 ( 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 -0.010142 2.978314 23.322350 ( 0.0000, 0.0000, 0.0000) 23 O 3.197949 3.105704 22.729855 ( 0.0000, 0.0000, 0.0000) 24 O 1.224966 4.670282 21.439651 ( 0.0000, 0.0000, 0.0000) 25 O 5.165991 4.670771 21.437707 ( 0.0000, 0.0000, 0.0000) 26 O -0.000260 3.046245 25.857507 ( 0.0000, 0.0000, 0.0000) 27 O 4.438417 4.629744 24.712325 ( 0.0000, 0.0000, 0.0000) 28 O 1.951565 4.632812 24.692601 ( 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 3.195831 6.223285 20.182272 ( 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 -0.012136 6.240377 23.432680 ( 0.0000, 0.0000, 0.0000) 38 O 3.197497 6.230401 22.544768 ( 0.0000, 0.0000, 0.0000) 39 O 1.225384 7.782729 21.433087 ( 0.0000, 0.0000, 0.0000) 40 O 5.164826 7.782583 21.426922 ( 0.0000, 0.0000, 0.0000) 41 O -0.002772 6.196304 25.966916 ( 0.0000, 0.0000, 0.0000) 42 O 4.437371 7.826858 24.757695 ( 0.0000, 0.0000, 0.0000) 43 O 1.947420 7.822748 24.750807 ( 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 -0.002805 0.021281 21.427135 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195318 1.547141 21.471801 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191285 -0.004190 24.946769 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006165 1.547319 24.674920 ( 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 -0.003023 3.098314 21.423101 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195614 4.655853 21.460254 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191599 3.134483 24.911827 ( 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 -0.002831 6.226369 21.459993 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195580 7.803944 21.466103 ( 0.0000, 0.0000, 0.0000) 68 O 3.183990 6.176630 26.795768 ( 0.0000, 0.0000, 0.0000) 69 O 3.171513 3.033445 26.587162 ( 0.0000, 0.0000, 0.0000) 70 O 3.179124 0.124616 26.620184 ( 0.0000, 0.0000, 0.0000) 71 O 1.967238 1.562845 24.662005 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194369 6.217484 25.156962 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001882 4.676855 24.919361 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003293 7.676319 24.863622 ( 0.0000, 0.0000, 0.0000) 75 H 0.699740 3.046245 26.557507 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:29:37 +0.48 +inf -745.182740 3 1 iter: 2 08:30:32 +2.09 -1.01 -2098.771018 37 1 iter: 3 08:31:28 +0.27 -0.61 -607.142235 36 1 iter: 4 08:32:23 +0.98 -1.10 -598.211580 36 1 iter: 5 08:33:19 +0.95 -1.17 -601.194128 35 1 iter: 6 08:34:14 +0.61 -1.19 -614.547693 38 1 iter: 7 08:35:09 -0.10 -1.18 -563.863466 36 1 iter: 8 08:36:05 -0.71 -1.33 -613.885075 3 1 iter: 9 08:37:00 -0.33 -1.22 -555.584000 4 1 iter: 10 08:37:55 -0.76 -1.39 -555.224581 4 1 iter: 11 08:38:51 -0.78 -1.38 -550.199819 36 1 iter: 12 08:39:47 -0.94 -1.48 -550.334917 4 1 iter: 13 08:40:42 -1.05 -1.50 -550.792095 3 1 iter: 14 08:41:37 -1.28 -1.53 -552.134590 2 1 iter: 15 08:42:33 -1.37 -1.52 -547.192392 3 1 iter: 16 08:43:28 -1.52 -1.62 -547.207935 3 1 iter: 17 08:44:24 -1.43 -1.65 -546.951461 3 1 iter: 18 08:45:19 -1.49 -1.72 -547.032559 4 1 iter: 19 08:46:15 -1.53 -1.76 -548.858570 35 1 iter: 20 08:47:10 -1.85 -1.76 -561.769532 37 1 iter: 21 08:48:05 -1.74 -1.49 -547.778728 4 1 iter: 22 08:49:01 -2.01 -2.01 -548.327593 4 1 iter: 23 08:49:56 -2.36 -2.01 -547.098015 4 1 iter: 24 08:50:52 -2.52 -2.25 -546.959605 4 1 iter: 25 08:51:47 -2.92 -2.37 -546.900124 4 1 iter: 26 08:52:42 -3.04 -2.37 -546.781849 3 1 iter: 27 08:53:38 -3.19 -2.54 -546.784554 3 1 iter: 28 08:54:33 -3.31 -2.63 -546.762629 3 1 iter: 29 08:55:29 -3.31 -2.71 -546.901161 3 1 iter: 30 08:56:24 -3.65 -2.51 -546.784359 3 1 iter: 31 08:57:20 -3.88 -2.75 -546.787565 3 1 iter: 32 08:58:15 -3.91 -2.79 -546.785352 2 1 iter: 33 08:59:11 -4.00 -2.85 -546.752415 2 1 iter: 34 09:00:06 -4.13 -3.21 -546.757795 3 1 iter: 35 09:01:01 -4.62 -3.39 -546.756781 3 1 iter: 36 09:01:57 -4.71 -3.42 -546.754847 2 1 iter: 37 09:02:53 -4.85 -3.48 -546.764692 3 1 iter: 38 09:03:48 -5.07 -3.38 -546.761704 3 1 iter: 39 09:04:43 -5.19 -3.44 -546.754997 2 1 iter: 40 09:05:39 -5.31 -3.60 -546.757590 2 1 iter: 41 09:06:34 -5.44 -3.78 -546.754584 2 1 iter: 42 09:07:30 -5.50 -3.67 -546.755291 2 1 iter: 43 09:08:25 -5.70 -3.82 -546.755530 2 1 iter: 44 09:09:20 -5.93 -3.88 -546.757780 2 1 iter: 45 09:10:15 -6.07 -3.79 -546.755831 2 1 iter: 46 09:11:11 -6.17 -4.07 -546.757325 2 1 iter: 47 09:12:06 -6.75 -4.15 -546.755902 2 1 iter: 48 09:13:02 -6.70 -4.16 -546.757011 2 1 iter: 49 09:13:57 -6.66 -4.25 -546.756795 2 1 iter: 50 09:14:53 -6.84 -4.38 -546.756940 2 1 iter: 51 09:15:48 -7.15 -4.39 -546.756560 2 1 iter: 52 09:16:44 -7.42 -4.45 -546.756562 2 1 Converged after 52 iterations. Dipole moment: (-57.488600, -67.212442, -0.321230) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +446.460405 Potential: -611.567239 External: +0.000000 XC: -406.260566 Entropy (-ST): -1.721796 Local: +25.471736 -------------------------- Free energy: -547.617460 Extrapolated: -546.756562 Dipole-layer corrected work functions: 5.687063, 6.661646 eV Fermi level: -6.17435 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.27667 0.49039 0 338 -6.20003 0.37589 0 339 -6.16089 0.31092 0 340 -6.13857 0.27432 1 337 -6.25276 0.45770 1 338 -6.20859 0.38984 1 339 -6.18424 0.34980 1 340 -6.16921 0.32475 No gap Forces in eV/Ang: 0 O -0.00215 0.00277 -0.34000 1 O 0.00011 0.00115 0.49672 2 O -0.46011 -0.00261 -0.66728 3 O 0.46232 -0.00109 -0.66737 4 O 0.00188 0.00323 0.00006 5 O 0.00820 -0.00489 0.37381 6 O 0.01754 0.01728 -0.07260 7 O -0.01769 0.01714 -0.07505 8 O 0.01856 -0.20977 0.29534 9 O -0.00223 -0.00106 0.02750 10 O -0.03831 0.02362 -0.00203 11 O 0.05585 0.01421 0.00255 12 O -0.03623 -0.32383 0.40023 13 O 0.16111 0.15881 0.12754 14 O 0.00287 0.01431 -0.34715 15 O 0.00097 0.00218 0.48911 16 O -0.45586 -0.00533 -0.65877 17 O 0.45665 -0.00567 -0.65799 18 O -0.00203 -0.01290 -0.00854 19 O 0.00216 -0.05802 0.29128 20 O -0.04721 -0.00673 -0.03339 21 O 0.04725 -0.00750 -0.03793 22 O -0.01497 0.09606 0.62696 23 O -0.00616 0.02498 0.15361 24 O 0.01155 0.01245 -0.00034 25 O -0.00811 0.01305 -0.00635 26 O 0.60852 0.70436 3.55014 27 O 0.55857 0.00803 0.15639 28 O -0.57903 0.06196 0.22963 29 O 0.00157 -0.03642 -0.39156 30 O 0.00078 -0.00018 0.53667 31 O -0.45667 0.00861 -0.66110 32 O 0.45622 0.00878 -0.66117 33 O -0.00243 0.00678 -0.00504 34 O 0.00275 0.00069 0.57725 35 O -0.02897 -0.00059 -0.04628 36 O 0.02804 0.00090 -0.04712 37 O 0.00866 -0.22287 0.32930 38 O -0.00089 0.00352 0.08290 39 O 0.00628 0.00642 0.00932 40 O -0.00976 -0.00318 0.01437 41 O 0.04783 -0.77315 0.11797 42 O 0.04375 -0.10699 0.04554 43 O -0.03577 -0.10866 0.04159 44 O 0.00024 0.00916 1.44275 45 O 0.00035 -0.00866 1.42843 46 O 0.00056 -0.00098 1.39769 47 Ru 0.00031 -0.00125 1.63447 48 Ru -0.00287 0.00969 -2.40516 49 Ru 0.00019 0.03592 0.27358 50 Ru 0.00147 0.00245 -0.38810 51 Ru -0.01961 0.08790 0.02870 52 Ru -0.01076 -0.01512 -0.01323 53 Ru 0.03218 -0.05422 -0.31230 54 Ru -0.07520 -2.68520 -3.39258 55 Ru -0.00038 0.00438 1.64785 56 Ru -0.00146 0.05464 -2.37160 57 Ru -0.00261 -0.06606 0.37209 58 Ru -0.00382 0.15347 -0.27452 59 Ru -0.01332 0.12658 -0.03489 60 Ru -0.00568 -0.01567 -0.03736 61 Ru 0.22428 -0.49697 -1.25589 62 Ru 0.00051 -0.00185 1.65958 63 Ru -0.00077 -0.06716 -2.38403 64 Ru -0.00281 0.04093 0.36163 65 Ru -0.00341 -0.10621 -0.27574 66 Ru -0.00448 -0.00025 -0.20463 67 Ru -0.00508 0.00692 -0.03671 68 O -0.00353 -0.02341 0.10557 69 O -0.13558 -0.02445 0.86640 70 O -0.00735 0.03848 0.23176 71 O -0.18471 0.12909 0.12827 72 Ti 0.01988 0.22741 -0.12809 73 Ti -0.26006 3.09277 -1.83832 74 Ti -0.00238 0.53493 -0.31982 75 H -0.35770 -0.21886 -0.02502 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196404 -0.002921 20.157387 ( 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 -0.009275 0.068857 23.330875 ( 0.0000, 0.0000, 0.0000) 9 O 3.196661 0.003759 22.759012 ( 0.0000, 0.0000, 0.0000) 10 O 1.260763 1.553950 21.382908 ( 0.0000, 0.0000, 0.0000) 11 O 5.129615 1.553460 21.379077 ( 0.0000, 0.0000, 0.0000) 12 O -0.003059 0.081502 25.816496 ( 0.0000, 0.0000, 0.0000) 13 O 4.416993 1.563398 24.674153 ( 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 3.195958 3.118686 20.170990 ( 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 -0.010281 2.979202 23.328146 ( 0.0000, 0.0000, 0.0000) 23 O 3.197892 3.105935 22.731275 ( 0.0000, 0.0000, 0.0000) 24 O 1.225072 4.670397 21.439648 ( 0.0000, 0.0000, 0.0000) 25 O 5.165916 4.670891 21.437649 ( 0.0000, 0.0000, 0.0000) 26 O 0.005365 3.052756 25.890324 ( 0.0000, 0.0000, 0.0000) 27 O 4.443581 4.629818 24.713771 ( 0.0000, 0.0000, 0.0000) 28 O 1.946213 4.633384 24.694724 ( 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 3.195808 6.223348 20.182225 ( 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 -0.012056 6.238317 23.435724 ( 0.0000, 0.0000, 0.0000) 38 O 3.197489 6.230433 22.545535 ( 0.0000, 0.0000, 0.0000) 39 O 1.225442 7.782789 21.433174 ( 0.0000, 0.0000, 0.0000) 40 O 5.164736 7.782554 21.427055 ( 0.0000, 0.0000, 0.0000) 41 O -0.002329 6.189158 25.968007 ( 0.0000, 0.0000, 0.0000) 42 O 4.437775 7.825869 24.758116 ( 0.0000, 0.0000, 0.0000) 43 O 1.947089 7.821743 24.751192 ( 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 -0.002986 0.022094 21.427401 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195219 1.547001 21.471678 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191583 -0.004692 24.943882 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006860 1.522498 24.643560 ( 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 -0.003146 3.099484 21.422779 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195562 4.655708 21.459909 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193672 3.129889 24.900218 ( 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 -0.002873 6.226367 21.458101 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195533 7.804008 21.465763 ( 0.0000, 0.0000, 0.0000) 68 O 3.183957 6.176413 26.796744 ( 0.0000, 0.0000, 0.0000) 69 O 3.170260 3.033219 26.595171 ( 0.0000, 0.0000, 0.0000) 70 O 3.179056 0.124972 26.622326 ( 0.0000, 0.0000, 0.0000) 71 O 1.965531 1.564039 24.663191 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194553 6.219586 25.155778 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004286 4.705444 24.902368 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003315 7.681264 24.860666 ( 0.0000, 0.0000, 0.0000) 75 H 0.696434 3.044222 26.557276 ( 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 09:18:55 -1.71 +inf -547.307102 4 1 iter: 2 09:19:50 -2.22 -2.57 -556.688022 4 1 iter: 3 09:20:46 -2.64 -1.62 -547.223675 4 1 iter: 4 09:21:42 -3.17 -2.66 -547.158157 3 1 iter: 5 09:22:37 -3.75 -2.78 -547.141427 3 1 iter: 6 09:23:33 -3.90 -3.00 -547.122027 3 1 iter: 7 09:24:28 -3.80 -2.84 -547.111460 3 1 iter: 8 09:25:23 -4.21 -2.95 -547.153236 3 1 iter: 9 09:26:19 -4.46 -2.91 -547.119315 3 1 iter: 10 09:27:15 -4.32 -3.31 -547.121290 2 1 iter: 11 09:28:10 -4.72 -3.30 -547.114946 3 1 iter: 12 09:29:06 -4.42 -3.34 -547.118857 2 1 iter: 13 09:30:01 -4.50 -3.55 -547.112786 3 1 iter: 14 09:30:57 -4.85 -3.33 -547.122663 2 1 iter: 15 09:31:52 -5.25 -3.46 -547.119635 2 1 iter: 16 09:32:47 -5.45 -3.63 -547.117482 2 1 iter: 17 09:33:43 -5.56 -3.88 -547.118517 3 1 iter: 18 09:34:38 -5.73 -3.54 -547.118799 3 1 iter: 19 09:35:33 -5.86 -3.77 -547.115869 2 1 iter: 20 09:36:29 -6.33 -4.08 -547.116686 2 1 iter: 21 09:37:25 -6.31 -4.12 -547.117630 2 1 iter: 22 09:38:20 -6.08 -3.98 -547.115482 2 1 iter: 23 09:39:15 -6.30 -4.15 -547.116393 2 1 iter: 24 09:40:11 -6.79 -4.16 -547.116261 2 1 iter: 25 09:41:06 -6.82 -4.34 -547.115833 2 1 iter: 26 09:42:02 -6.66 -4.46 -547.115732 2 1 iter: 27 09:42:57 -6.81 -4.41 -547.116495 2 1 iter: 28 09:43:53 -7.19 -4.56 -547.116004 2 1 iter: 29 09:44:48 -7.39 -4.71 -547.116178 2 1 iter: 30 09:45:44 -7.61 -4.63 -547.116092 2 1 Converged after 30 iterations. Dipole moment: (-57.659589, -67.036478, -0.368420) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.168930 Potential: -608.147910 External: +0.000000 XC: -405.852531 Entropy (-ST): -1.716221 Local: +25.573531 -------------------------- Free energy: -547.974202 Extrapolated: -547.116092 Dipole-layer corrected work functions: 5.687030, 6.804785 eV Fermi level: -6.24591 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.34820 0.49036 0 338 -6.27277 0.37784 0 339 -6.22971 0.30640 0 340 -6.21192 0.27722 1 337 -6.32082 0.45266 1 338 -6.28008 0.38975 1 339 -6.26504 0.36512 1 340 -6.23976 0.32309 No gap Forces in eV/Ang: 0 O -0.00200 0.00238 -0.34242 1 O 0.00009 0.00087 0.49723 2 O -0.46048 -0.00237 -0.66654 3 O 0.46287 -0.00087 -0.66674 4 O 0.00202 0.00878 0.00047 5 O 0.00911 0.00820 0.35965 6 O 0.01643 0.01742 -0.07291 7 O -0.01665 0.01670 -0.07517 8 O 0.02074 -0.33871 0.14149 9 O -0.00017 0.00395 0.03387 10 O -0.04577 0.03258 0.02724 11 O 0.05537 0.02737 0.03281 12 O -0.02774 -0.43152 0.27452 13 O 0.20887 0.01995 0.01027 14 O 0.00254 0.00838 -0.34863 15 O 0.00106 0.00259 0.48975 16 O -0.45566 -0.00498 -0.65830 17 O 0.45627 -0.00531 -0.65759 18 O -0.00196 -0.01453 -0.00993 19 O 0.00130 -0.07286 0.25225 20 O -0.04708 -0.00742 -0.03393 21 O 0.04705 -0.00833 -0.03836 22 O -0.01114 0.01348 0.40833 23 O -0.00055 0.01582 0.14798 24 O -0.00330 0.01056 0.00355 25 O 0.00362 0.01127 0.00038 26 O -0.42477 0.37702 1.37047 27 O 0.35287 -0.02225 0.12284 28 O -0.35142 0.02472 0.19213 29 O 0.00182 -0.03125 -0.39582 30 O 0.00075 -0.00011 0.53808 31 O -0.45618 0.00827 -0.66100 32 O 0.45571 0.00845 -0.66094 33 O -0.00200 0.00536 0.00097 34 O 0.00232 -0.00265 0.57425 35 O -0.02899 0.00012 -0.04613 36 O 0.02811 0.00178 -0.04695 37 O 0.01144 -0.17202 0.25594 38 O 0.00033 0.00097 0.06573 39 O 0.00480 0.00342 0.01852 40 O -0.00987 -0.00419 0.02144 41 O 0.03677 -0.35985 0.09012 42 O 0.07667 -0.06961 0.01854 43 O -0.06452 -0.07054 0.01736 44 O 0.00012 0.00932 1.43981 45 O 0.00035 -0.00860 1.42563 46 O 0.00067 -0.00102 1.39526 47 Ru 0.00030 -0.00240 1.63628 48 Ru -0.00299 0.00893 -2.40864 49 Ru 0.00043 0.03723 0.26946 50 Ru 0.00138 0.00743 -0.37090 51 Ru -0.01440 0.04829 -0.13872 52 Ru -0.01098 -0.01062 -0.03488 53 Ru 0.00259 -0.01468 -0.01561 54 Ru -0.01553 -1.22455 -1.98553 55 Ru -0.00040 0.00438 1.64970 56 Ru -0.00146 0.05539 -2.37454 57 Ru -0.00278 -0.06521 0.36799 58 Ru -0.00370 0.15373 -0.26801 59 Ru -0.00737 0.12866 0.02608 60 Ru -0.00764 0.01049 -0.03417 61 Ru 0.11614 -0.24827 -0.36290 62 Ru 0.00053 -0.00074 1.66077 63 Ru -0.00062 -0.06749 -2.38766 64 Ru -0.00286 0.03823 0.35509 65 Ru -0.00449 -0.10850 -0.27659 66 Ru -0.00039 0.00684 -0.23768 67 Ru -0.00684 -0.01871 -0.03396 68 O -0.00255 -0.00194 -0.00960 69 O -0.09414 0.00495 0.00939 70 O -0.00037 0.00963 -0.00352 71 O -0.19109 -0.02097 0.00990 72 Ti -0.00076 0.08253 0.00738 73 Ti -0.15248 2.01387 -1.35047 74 Ti 0.00700 0.41831 -0.04098 75 H 0.55812 -0.25047 0.84296 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196438 -0.002766 20.157395 ( 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 -0.008922 0.062986 23.333118 ( 0.0000, 0.0000, 0.0000) 9 O 3.196660 0.003831 22.759592 ( 0.0000, 0.0000, 0.0000) 10 O 1.259979 1.554511 21.383399 ( 0.0000, 0.0000, 0.0000) 11 O 5.130553 1.553937 21.379663 ( 0.0000, 0.0000, 0.0000) 12 O -0.003520 0.074080 25.821023 ( 0.0000, 0.0000, 0.0000) 13 O 4.420582 1.563596 24.674209 ( 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 3.195925 3.118438 20.170820 ( 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 -0.010466 2.979347 23.334847 ( 0.0000, 0.0000, 0.0000) 23 O 3.197888 3.106194 22.733778 ( 0.0000, 0.0000, 0.0000) 24 O 1.225002 4.670574 21.439712 ( 0.0000, 0.0000, 0.0000) 25 O 5.165989 4.671081 21.437662 ( 0.0000, 0.0000, 0.0000) 26 O -0.002876 3.058816 25.911357 ( 0.0000, 0.0000, 0.0000) 27 O 4.449355 4.629411 24.715819 ( 0.0000, 0.0000, 0.0000) 28 O 1.940486 4.633766 24.697943 ( 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 3.195775 6.223438 20.182247 ( 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 -0.011859 6.235452 23.439988 ( 0.0000, 0.0000, 0.0000) 38 O 3.197496 6.230447 22.546632 ( 0.0000, 0.0000, 0.0000) 39 O 1.225522 7.782843 21.433497 ( 0.0000, 0.0000, 0.0000) 40 O 5.164569 7.782482 21.427426 ( 0.0000, 0.0000, 0.0000) 41 O -0.001717 6.183474 25.969506 ( 0.0000, 0.0000, 0.0000) 42 O 4.439108 7.824726 24.758403 ( 0.0000, 0.0000, 0.0000) 43 O 1.945967 7.820586 24.751462 ( 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 -0.003225 0.022873 21.424881 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195033 1.546826 21.471065 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191597 -0.004901 24.943916 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007063 1.503214 24.611323 ( 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 -0.003265 3.101667 21.423282 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195431 4.655913 21.459333 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195532 3.125932 24.894966 ( 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 -0.002875 6.226490 21.454040 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195415 7.803665 21.465190 ( 0.0000, 0.0000, 0.0000) 68 O 3.183915 6.176402 26.796465 ( 0.0000, 0.0000, 0.0000) 69 O 3.168706 3.033333 26.594467 ( 0.0000, 0.0000, 0.0000) 70 O 3.179057 0.125106 26.622029 ( 0.0000, 0.0000, 0.0000) 71 O 1.962285 1.563532 24.663240 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194519 6.220839 25.156039 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006762 4.738492 24.879970 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003186 7.688237 24.860252 ( 0.0000, 0.0000, 0.0000) 75 H 0.706816 3.039944 26.572439 ( 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 09:47:54 -1.76 +inf -547.483755 4 1 iter: 2 09:48:50 -2.33 -2.58 -555.468193 3 1 iter: 3 09:49:45 -2.63 -1.63 -547.477164 4 1 iter: 4 09:50:41 -3.33 -2.65 -547.428683 3 1 iter: 5 09:51:36 -3.66 -2.68 -547.387928 3 1 iter: 6 09:52:32 -3.53 -2.86 -547.328290 3 1 iter: 7 09:53:27 -4.06 -3.17 -547.322776 2 1 iter: 8 09:54:23 -4.43 -3.20 -547.343043 3 1 iter: 9 09:55:18 -4.23 -3.08 -547.326090 3 1 iter: 10 09:56:14 -4.61 -2.92 -547.324359 2 1 iter: 11 09:57:09 -4.68 -3.41 -547.326453 3 1 iter: 12 09:58:05 -5.06 -3.45 -547.319604 3 1 iter: 13 09:59:00 -4.97 -3.48 -547.318263 2 1 iter: 14 09:59:55 -4.92 -3.43 -547.322617 2 1 iter: 15 10:00:50 -5.21 -3.91 -547.320103 2 1 iter: 16 10:01:46 -5.68 -3.79 -547.322492 2 1 iter: 17 10:02:41 -6.27 -3.96 -547.321954 2 1 iter: 18 10:03:37 -6.52 -4.14 -547.321821 2 1 iter: 19 10:04:32 -6.49 -4.05 -547.321756 2 1 iter: 20 10:05:27 -6.67 -4.29 -547.322408 2 1 iter: 21 10:06:23 -6.75 -4.15 -547.320828 2 1 iter: 22 10:07:18 -7.14 -4.15 -547.321485 2 1 iter: 23 10:08:14 -6.96 -4.47 -547.321837 2 1 iter: 24 10:09:09 -7.08 -4.57 -547.321546 2 1 iter: 25 10:10:05 -7.51 -4.72 -547.321449 2 1 Converged after 25 iterations. Dipole moment: (-57.110843, -66.458225, -0.401671) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +439.837703 Potential: -606.435590 External: +0.000000 XC: -405.448094 Entropy (-ST): -1.709707 Local: +25.579386 -------------------------- Free energy: -548.176302 Extrapolated: -547.321449 Dipole-layer corrected work functions: 5.686797, 6.905431 eV Fermi level: -6.29611 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.39864 0.49067 0 338 -6.32451 0.38035 0 339 -6.27993 0.30642 0 340 -6.26187 0.27681 1 337 -6.36994 0.45107 1 338 -6.33053 0.39013 1 339 -6.32213 0.37645 1 340 -6.28916 0.32174 No gap Forces in eV/Ang: 0 O -0.00177 0.00360 -0.34328 1 O -0.00004 0.00083 0.49755 2 O -0.46072 -0.00220 -0.66710 3 O 0.46317 -0.00079 -0.66725 4 O 0.00169 0.01215 0.00089 5 O 0.00963 0.02367 0.32461 6 O 0.01455 0.01706 -0.07235 7 O -0.01491 0.01594 -0.07452 8 O 0.02940 -0.42140 -0.08591 9 O 0.00030 0.00483 0.02576 10 O -0.04601 0.03641 0.04548 11 O 0.04744 0.03475 0.05124 12 O -0.02648 -0.46130 0.09820 13 O 0.19023 -0.07123 -0.07112 14 O 0.00238 0.00498 -0.34797 15 O 0.00110 0.00278 0.49041 16 O -0.45503 -0.00451 -0.65929 17 O 0.45562 -0.00486 -0.65869 18 O -0.00205 -0.01271 -0.01107 19 O 0.00045 -0.07739 0.22311 20 O -0.04742 -0.00790 -0.03352 21 O 0.04728 -0.00894 -0.03805 22 O -0.00650 -0.02552 0.12655 23 O 0.00285 0.00850 0.11841 24 O -0.00730 0.01390 0.00263 25 O 0.00603 0.01388 0.00195 26 O -0.11354 0.25873 0.94016 27 O 0.10652 -0.06994 0.09052 28 O -0.10822 -0.02235 0.15714 29 O 0.00189 -0.02574 -0.39840 30 O 0.00074 -0.00042 0.54067 31 O -0.45536 0.00781 -0.66228 32 O 0.45489 0.00804 -0.66218 33 O -0.00178 0.00188 0.00559 34 O 0.00199 -0.00308 0.56971 35 O -0.02976 0.00099 -0.04531 36 O 0.02892 0.00276 -0.04619 37 O 0.01997 -0.13740 0.14140 38 O 0.00029 -0.00358 0.04279 39 O 0.00601 -0.00201 0.01310 40 O -0.01118 -0.00655 0.01669 41 O 0.01922 0.03981 0.10810 42 O 0.03946 -0.03362 -0.00150 43 O -0.02802 -0.03226 -0.00246 44 O 0.00007 0.00933 1.43953 45 O 0.00039 -0.00853 1.42568 46 O 0.00067 -0.00101 1.39501 47 Ru 0.00027 -0.00367 1.63643 48 Ru -0.00299 0.00820 -2.40935 49 Ru 0.00089 0.03897 0.26470 50 Ru 0.00130 0.01264 -0.35403 51 Ru -0.00847 -0.00769 -0.21441 52 Ru -0.00842 0.00518 -0.02272 53 Ru -0.00253 -0.04996 0.03757 54 Ru -0.00015 -0.28521 -0.72955 55 Ru -0.00044 0.00483 1.64916 56 Ru -0.00157 0.05663 -2.37500 57 Ru -0.00286 -0.06522 0.36382 58 Ru -0.00331 0.14856 -0.26444 59 Ru -0.00269 0.08926 0.06445 60 Ru -0.00852 0.00560 0.00028 61 Ru 0.05401 0.01626 -0.09354 62 Ru 0.00053 0.00027 1.66051 63 Ru -0.00050 -0.06802 -2.38866 64 Ru -0.00278 0.03609 0.34683 65 Ru -0.00508 -0.11247 -0.28299 66 Ru 0.00114 0.01797 -0.22465 67 Ru -0.00742 -0.01945 -0.00120 68 O 0.00112 0.00997 -0.01501 69 O -0.06444 0.00573 -0.21291 70 O 0.00324 0.00677 -0.02280 71 O -0.15298 -0.11808 -0.07739 72 Ti -0.01325 -0.02246 0.02047 73 Ti -0.06684 1.17372 -0.96702 74 Ti 0.00934 0.37535 0.21391 75 H 0.15866 -0.22551 0.42734 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196480 -0.002482 20.157415 ( 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 -0.008242 0.053021 23.331875 ( 0.0000, 0.0000, 0.0000) 9 O 3.196666 0.003947 22.760254 ( 0.0000, 0.0000, 0.0000) 10 O 1.258859 1.555384 21.384445 ( 0.0000, 0.0000, 0.0000) 11 O 5.131737 1.554758 21.380849 ( 0.0000, 0.0000, 0.0000) 12 O -0.004164 0.062942 25.824058 ( 0.0000, 0.0000, 0.0000) 13 O 4.425302 1.562163 24.672751 ( 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 3.195876 3.118121 20.170555 ( 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 -0.010640 2.978842 23.338949 ( 0.0000, 0.0000, 0.0000) 23 O 3.197946 3.106425 22.736770 ( 0.0000, 0.0000, 0.0000) 24 O 1.224833 4.670897 21.439782 ( 0.0000, 0.0000, 0.0000) 25 O 5.166132 4.671406 21.437707 ( 0.0000, 0.0000, 0.0000) 26 O -0.007453 3.065405 25.934769 ( 0.0000, 0.0000, 0.0000) 27 O 4.452833 4.627890 24.718131 ( 0.0000, 0.0000, 0.0000) 28 O 1.936990 4.633395 24.701881 ( 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 3.195731 6.223497 20.182368 ( 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 -0.011407 6.232003 23.443848 ( 0.0000, 0.0000, 0.0000) 38 O 3.197504 6.230377 22.547755 ( 0.0000, 0.0000, 0.0000) 39 O 1.225662 7.782815 21.433842 ( 0.0000, 0.0000, 0.0000) 40 O 5.164302 7.782332 21.427854 ( 0.0000, 0.0000, 0.0000) 41 O -0.001185 6.183036 25.972043 ( 0.0000, 0.0000, 0.0000) 42 O 4.440235 7.823784 24.758433 ( 0.0000, 0.0000, 0.0000) 43 O 1.945123 7.819667 24.751469 ( 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 -0.003452 0.022893 21.419893 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194818 1.546890 21.470452 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191540 -0.005949 24.944771 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007097 1.493248 24.589250 ( 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 -0.003346 3.103996 21.424724 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195226 4.656082 21.459201 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197038 3.125383 24.892078 ( 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 -0.002851 6.226885 21.448514 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195236 7.803182 21.465029 ( 0.0000, 0.0000, 0.0000) 68 O 3.183928 6.176607 26.796061 ( 0.0000, 0.0000, 0.0000) 69 O 3.167043 3.033484 26.589742 ( 0.0000, 0.0000, 0.0000) 70 O 3.179124 0.125266 26.621428 ( 0.0000, 0.0000, 0.0000) 71 O 1.958412 1.560980 24.661652 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194237 6.220643 25.156556 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008676 4.769833 24.855189 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002964 7.697463 24.864558 ( 0.0000, 0.0000, 0.0000) 75 H 0.712786 3.034350 26.584972 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:12:11 -1.89 +inf -547.960612 4 1 iter: 2 10:13:06 -1.82 -2.28 -582.406906 32 1 iter: 3 10:14:02 -2.11 -1.42 -547.589686 4 1 iter: 4 10:14:58 -2.74 -2.59 -547.534908 3 1 iter: 5 10:15:53 -3.49 -2.72 -547.468665 3 1 iter: 6 10:16:49 -3.84 -2.83 -547.432700 3 1 iter: 7 10:17:44 -4.08 -3.07 -547.423168 3 1 iter: 8 10:18:39 -4.06 -3.16 -547.446502 3 1 iter: 9 10:19:35 -4.09 -3.02 -547.415599 3 1 iter: 10 10:20:30 -4.47 -3.39 -547.418994 3 1 iter: 11 10:21:26 -4.91 -3.46 -547.426941 3 1 iter: 12 10:22:22 -4.90 -3.25 -547.418358 2 1 iter: 13 10:23:17 -5.01 -3.64 -547.415659 3 1 iter: 14 10:24:12 -5.26 -3.36 -547.418201 3 1 iter: 15 10:25:08 -5.46 -3.75 -547.419780 2 1 iter: 16 10:26:03 -5.49 -3.95 -547.418686 2 1 iter: 17 10:26:59 -5.70 -3.95 -547.420845 2 1 iter: 18 10:27:55 -6.39 -3.88 -547.420275 2 1 iter: 19 10:28:50 -6.31 -3.99 -547.418166 2 1 iter: 20 10:29:45 -6.54 -4.13 -547.419582 2 1 iter: 21 10:30:41 -6.80 -4.28 -547.419468 2 1 iter: 22 10:31:36 -6.67 -4.32 -547.418516 2 1 iter: 23 10:32:32 -7.21 -4.24 -547.418874 2 1 iter: 24 10:33:27 -7.26 -4.51 -547.419149 2 1 iter: 25 10:34:23 -7.25 -4.80 -547.418908 2 1 iter: 26 10:35:18 -7.61 -4.78 -547.419096 2 1 Converged after 26 iterations. Dipole moment: (-56.816021, -65.289552, -0.428872) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.840611 Potential: -605.712087 External: +0.000000 XC: -405.268975 Entropy (-ST): -1.701689 Local: +25.572200 -------------------------- Free energy: -548.269941 Extrapolated: -547.419096 Dipole-layer corrected work functions: 5.686234, 6.987395 eV Fermi level: -6.33681 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43948 0.49085 0 338 -6.36659 0.38259 0 339 -6.32160 0.30802 0 340 -6.30230 0.27637 1 337 -6.41193 0.45295 1 338 -6.37166 0.39083 1 339 -6.36615 0.38187 1 340 -6.32972 0.32152 No gap Forces in eV/Ang: 0 O -0.00162 0.00465 -0.34268 1 O -0.00016 0.00105 0.49776 2 O -0.46078 -0.00217 -0.66605 3 O 0.46330 -0.00080 -0.66615 4 O 0.00110 0.01552 0.00631 5 O 0.00894 0.03138 0.27401 6 O 0.01397 0.01651 -0.07103 7 O -0.01451 0.01522 -0.07316 8 O 0.01286 -0.42078 -0.20491 9 O 0.00064 0.00113 -0.00376 10 O -0.04060 0.03187 0.04800 11 O 0.03605 0.03179 0.05489 12 O -0.00761 -0.32131 -0.05539 13 O 0.13003 -0.10228 -0.09491 14 O 0.00231 0.00480 -0.34654 15 O 0.00112 0.00249 0.49026 16 O -0.45454 -0.00415 -0.65868 17 O 0.45514 -0.00452 -0.65812 18 O -0.00205 -0.01199 -0.01032 19 O 0.00011 -0.07725 0.21455 20 O -0.04714 -0.00801 -0.03195 21 O 0.04687 -0.00920 -0.03667 22 O -0.00077 -0.03260 -0.05675 23 O 0.00343 0.00267 0.07853 24 O 0.00005 0.02012 -0.00263 25 O -0.00259 0.01984 -0.00124 26 O -0.11445 0.19468 0.34046 27 O -0.04867 -0.08959 0.05498 28 O 0.04363 -0.04852 0.12923 29 O 0.00188 -0.02294 -0.39953 30 O 0.00073 -0.00071 0.54247 31 O -0.45489 0.00758 -0.66176 32 O 0.45444 0.00781 -0.66163 33 O -0.00190 -0.00227 0.00929 34 O 0.00154 -0.00037 0.55609 35 O -0.03025 0.00169 -0.04296 36 O 0.02939 0.00357 -0.04391 37 O 0.02847 -0.11013 0.01517 38 O 0.00014 -0.00932 0.02349 39 O 0.01139 -0.00832 -0.00698 40 O -0.01627 -0.01016 -0.00201 41 O 0.00999 0.24345 0.09697 42 O -0.03011 -0.01738 -0.02320 43 O 0.03877 -0.01198 -0.02135 44 O 0.00002 0.00920 1.43840 45 O 0.00040 -0.00828 1.42530 46 O 0.00069 -0.00112 1.39416 47 Ru 0.00024 -0.00464 1.63688 48 Ru -0.00298 0.00726 -2.40918 49 Ru 0.00145 0.03999 0.26140 50 Ru 0.00117 0.02142 -0.34610 51 Ru -0.00136 -0.04043 -0.19081 52 Ru -0.00531 0.01742 0.00598 53 Ru 0.00007 -0.06775 0.04101 54 Ru 0.01601 0.18225 0.12043 55 Ru -0.00048 0.00577 1.64908 56 Ru -0.00167 0.05807 -2.37529 57 Ru -0.00285 -0.06507 0.36078 58 Ru -0.00298 0.13859 -0.26590 59 Ru -0.00067 0.04169 0.07675 60 Ru -0.00697 -0.00386 0.02924 61 Ru -0.00169 0.11222 -0.03250 62 Ru 0.00051 0.00078 1.66121 63 Ru -0.00048 -0.06834 -2.38893 64 Ru -0.00270 0.03461 0.34160 65 Ru -0.00516 -0.11443 -0.29593 66 Ru 0.00147 0.02172 -0.17436 67 Ru -0.00642 -0.01091 0.03526 68 O 0.00354 0.01388 0.00396 69 O -0.05834 -0.00147 -0.21681 70 O 0.00321 0.01168 -0.00650 71 O -0.09386 -0.13753 -0.09759 72 Ti -0.02007 -0.06722 0.01608 73 Ti 0.02652 0.39650 -0.42144 74 Ti 0.00687 0.37527 0.35310 75 H 0.09222 -0.19010 0.33723 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196522 -0.002027 20.157569 ( 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 -0.007717 0.039823 23.327316 ( 0.0000, 0.0000, 0.0000) 9 O 3.196681 0.004010 22.760424 ( 0.0000, 0.0000, 0.0000) 10 O 1.257504 1.556434 21.385884 ( 0.0000, 0.0000, 0.0000) 11 O 5.133035 1.555774 21.382499 ( 0.0000, 0.0000, 0.0000) 12 O -0.004586 0.051495 25.824413 ( 0.0000, 0.0000, 0.0000) 13 O 4.430090 1.559575 24.670286 ( 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 3.195810 3.117720 20.170220 ( 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 -0.010737 2.978051 23.340002 ( 0.0000, 0.0000, 0.0000) 23 O 3.198035 3.106597 22.739785 ( 0.0000, 0.0000, 0.0000) 24 O 1.224793 4.671479 21.439745 ( 0.0000, 0.0000, 0.0000) 25 O 5.166109 4.671984 21.437685 ( 0.0000, 0.0000, 0.0000) 26 O -0.011915 3.072907 25.953911 ( 0.0000, 0.0000, 0.0000) 27 O 4.453746 4.625380 24.720371 ( 0.0000, 0.0000, 0.0000) 28 O 1.935946 4.632270 24.706465 ( 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 3.195669 6.223475 20.182613 ( 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 -0.010599 6.228036 23.445962 ( 0.0000, 0.0000, 0.0000) 38 O 3.197509 6.230147 22.548787 ( 0.0000, 0.0000, 0.0000) 39 O 1.225978 7.782626 21.433812 ( 0.0000, 0.0000, 0.0000) 40 O 5.163827 7.782046 21.427971 ( 0.0000, 0.0000, 0.0000) 41 O -0.000703 6.187256 25.975214 ( 0.0000, 0.0000, 0.0000) 42 O 4.440015 7.822912 24.757971 ( 0.0000, 0.0000, 0.0000) 43 O 1.945648 7.818925 24.751040 ( 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 -0.003586 0.022125 21.413911 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194608 1.547277 21.470352 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191555 -0.007855 24.945702 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006815 1.490429 24.579773 ( 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 -0.003408 3.105925 21.426907 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194992 4.656049 21.459747 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197785 3.126952 24.888946 ( 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 -0.002815 6.227504 21.442398 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195023 7.802769 21.465710 ( 0.0000, 0.0000, 0.0000) 68 O 3.184005 6.176962 26.796099 ( 0.0000, 0.0000, 0.0000) 69 O 3.164962 3.033483 26.584102 ( 0.0000, 0.0000, 0.0000) 70 O 3.179210 0.125626 26.621268 ( 0.0000, 0.0000, 0.0000) 71 O 1.954702 1.557180 24.659094 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193711 6.219369 25.156994 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.009050 4.793502 24.834929 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002734 7.709822 24.873552 ( 0.0000, 0.0000, 0.0000) 75 H 0.717545 3.027808 26.597947 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:37:25 -2.07 +inf -547.619227 3 1 iter: 2 10:38:21 -2.43 -2.56 -555.629312 3 1 iter: 3 10:39:16 -2.63 -1.63 -547.708526 4 1 iter: 4 10:40:12 -3.45 -2.54 -547.561920 3 1 iter: 5 10:41:07 -3.80 -2.77 -547.566145 3 1 iter: 6 10:42:03 -4.01 -2.69 -547.484101 3 1 iter: 7 10:42:58 -4.33 -3.04 -547.473175 3 1 iter: 8 10:43:53 -4.53 -3.10 -547.465912 2 1 iter: 9 10:44:49 -4.58 -3.23 -547.469984 2 1 iter: 10 10:45:45 -4.87 -3.41 -547.470012 3 1 iter: 11 10:46:40 -5.23 -3.31 -547.462329 2 1 iter: 12 10:47:35 -4.96 -3.25 -547.470221 3 1 iter: 13 10:48:31 -5.13 -3.38 -547.464416 3 1 iter: 14 10:49:26 -5.24 -3.59 -547.465656 2 1 iter: 15 10:50:22 -5.44 -3.61 -547.462534 2 1 iter: 16 10:51:17 -5.61 -3.93 -547.464911 2 1 iter: 17 10:52:12 -5.52 -3.69 -547.462306 2 1 iter: 18 10:53:08 -6.03 -4.12 -547.463129 2 1 iter: 19 10:54:03 -6.28 -4.23 -547.462500 2 1 iter: 20 10:54:59 -6.54 -4.33 -547.463223 2 1 iter: 21 10:55:54 -6.82 -4.29 -547.462529 2 1 iter: 22 10:56:50 -7.07 -4.34 -547.463105 2 1 iter: 23 10:57:45 -7.29 -4.35 -547.463024 2 1 iter: 24 10:58:41 -7.17 -4.47 -547.462592 2 1 iter: 25 10:59:36 -6.99 -4.60 -547.462903 2 1 iter: 26 11:00:32 -7.39 -4.50 -547.463084 2 1 iter: 27 11:01:27 -7.57 -4.60 -547.462655 2 1 Converged after 27 iterations. Dipole moment: (-56.628477, -63.666414, -0.446049) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.075513 Potential: -605.132908 External: +0.000000 XC: -405.122308 Entropy (-ST): -1.694618 Local: +25.564357 -------------------------- Free energy: -548.309963 Extrapolated: -547.462655 Dipole-layer corrected work functions: 5.685722, 7.038996 eV Fermi level: -6.36236 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.46500 0.49082 0 338 -6.39279 0.38367 0 339 -6.34778 0.30908 0 340 -6.32843 0.27733 1 337 -6.44020 0.45690 1 338 -6.39774 0.39170 1 339 -6.39343 0.38471 1 340 -6.35560 0.32208 No gap Forces in eV/Ang: 0 O -0.00153 0.00513 -0.34232 1 O -0.00027 0.00162 0.49770 2 O -0.46086 -0.00217 -0.66586 3 O 0.46343 -0.00083 -0.66590 4 O 0.00017 0.01382 0.01827 5 O 0.00833 0.03218 0.22048 6 O 0.01390 0.01602 -0.07084 7 O -0.01460 0.01466 -0.07300 8 O 0.01502 -0.31135 -0.13880 9 O 0.00071 -0.00346 -0.03483 10 O -0.02958 0.01995 0.03454 11 O 0.02323 0.01946 0.04064 12 O -0.00288 -0.15760 -0.09523 13 O 0.04546 -0.09598 -0.07302 14 O 0.00233 0.00648 -0.34601 15 O 0.00113 0.00161 0.48904 16 O -0.45440 -0.00403 -0.65881 17 O 0.45507 -0.00443 -0.65825 18 O -0.00199 -0.00770 -0.00553 19 O -0.00011 -0.07619 0.22612 20 O -0.04731 -0.00784 -0.03104 21 O 0.04691 -0.00918 -0.03600 22 O 0.00373 -0.02166 -0.10876 23 O 0.00178 -0.00530 0.04741 24 O 0.00944 0.02349 -0.01284 25 O -0.01254 0.02326 -0.00997 26 O 0.04037 0.06488 0.02354 27 O -0.09676 -0.06627 0.01208 28 O 0.09942 -0.04249 0.08440 29 O 0.00179 -0.02259 -0.40018 30 O 0.00073 -0.00075 0.54329 31 O -0.45500 0.00766 -0.66181 32 O 0.45458 0.00788 -0.66165 33 O -0.00209 -0.00563 0.01175 34 O 0.00088 0.00392 0.52780 35 O -0.03146 0.00204 -0.04071 36 O 0.03055 0.00402 -0.04176 37 O 0.03331 -0.05980 -0.10406 38 O -0.00073 -0.01462 0.01562 39 O 0.01781 -0.01317 -0.03759 40 O -0.02254 -0.01363 -0.03352 41 O 0.00402 0.26652 0.02151 42 O -0.09127 -0.02210 -0.03703 43 O 0.09850 -0.01249 -0.03086 44 O -0.00001 0.00939 1.44091 45 O 0.00040 -0.00827 1.42886 46 O 0.00071 -0.00135 1.39689 47 Ru 0.00021 -0.00487 1.63767 48 Ru -0.00297 0.00610 -2.40839 49 Ru 0.00193 0.04063 0.26289 50 Ru 0.00111 0.03298 -0.35022 51 Ru 0.00136 -0.04760 -0.11388 52 Ru -0.00270 0.02011 0.02521 53 Ru 0.00759 -0.05622 0.04159 54 Ru 0.01550 0.33715 0.40774 55 Ru -0.00053 0.00660 1.64952 56 Ru -0.00180 0.05943 -2.37506 57 Ru -0.00279 -0.06491 0.36066 58 Ru -0.00255 0.12581 -0.27320 59 Ru -0.00141 0.00696 0.06868 60 Ru -0.00381 -0.00939 0.03987 61 Ru -0.01755 0.06941 -0.03191 62 Ru 0.00048 0.00087 1.66270 63 Ru -0.00051 -0.06828 -2.38802 64 Ru -0.00263 0.03338 0.34291 65 Ru -0.00486 -0.11366 -0.31484 66 Ru 0.00050 0.01773 -0.08736 67 Ru -0.00401 -0.00092 0.05474 68 O 0.00568 0.01628 0.01472 69 O -0.04293 -0.01690 -0.15636 70 O 0.00439 0.01319 -0.00428 71 O -0.02233 -0.10460 -0.06577 72 Ti -0.01590 -0.07102 0.01503 73 Ti 0.07111 0.07643 -0.10222 74 Ti -0.00169 0.32909 0.33613 75 H -0.04235 -0.14331 0.19667 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196548 -0.001505 20.158056 ( 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 -0.007087 0.026477 23.322700 ( 0.0000, 0.0000, 0.0000) 9 O 3.196702 0.003964 22.759776 ( 0.0000, 0.0000, 0.0000) 10 O 1.256158 1.557400 21.387321 ( 0.0000, 0.0000, 0.0000) 11 O 5.134240 1.556700 21.384176 ( 0.0000, 0.0000, 0.0000) 12 O -0.004912 0.042114 25.823136 ( 0.0000, 0.0000, 0.0000) 13 O 4.433589 1.556420 24.667679 ( 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 3.195732 3.117346 20.169933 ( 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 -0.010721 2.977304 23.339055 ( 0.0000, 0.0000, 0.0000) 23 O 3.198109 3.106588 22.742487 ( 0.0000, 0.0000, 0.0000) 24 O 1.224992 4.672286 21.439440 ( 0.0000, 0.0000, 0.0000) 25 O 5.165815 4.672785 21.437442 ( 0.0000, 0.0000, 0.0000) 26 O -0.012984 3.078559 25.967202 ( 0.0000, 0.0000, 0.0000) 27 O 4.452871 4.622788 24.721887 ( 0.0000, 0.0000, 0.0000) 28 O 1.936823 4.630913 24.710777 ( 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 3.195591 6.223350 20.182984 ( 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 -0.009473 6.224589 23.445099 ( 0.0000, 0.0000, 0.0000) 38 O 3.197494 6.229719 22.549745 ( 0.0000, 0.0000, 0.0000) 39 O 1.226531 7.782255 21.432972 ( 0.0000, 0.0000, 0.0000) 40 O 5.163089 7.781604 21.427293 ( 0.0000, 0.0000, 0.0000) 41 O -0.000319 6.194032 25.977238 ( 0.0000, 0.0000, 0.0000) 42 O 4.437998 7.821852 24.756992 ( 0.0000, 0.0000, 0.0000) 43 O 1.947986 7.818137 24.750211 ( 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 -0.003650 0.020852 21.408572 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194433 1.547870 21.470812 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191760 -0.009994 24.946839 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006424 1.493257 24.579569 ( 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 -0.003487 3.107196 21.429419 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194790 4.655830 21.460803 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198048 3.128463 24.885543 ( 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 -0.002792 6.228181 21.437312 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194827 7.802546 21.467162 ( 0.0000, 0.0000, 0.0000) 68 O 3.184162 6.177468 26.796492 ( 0.0000, 0.0000, 0.0000) 69 O 3.162875 3.033085 26.578672 ( 0.0000, 0.0000, 0.0000) 70 O 3.179344 0.126116 26.621224 ( 0.0000, 0.0000, 0.0000) 71 O 1.952201 1.553234 24.656614 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193140 6.217486 25.157462 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008019 4.810690 24.820514 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002668 7.723550 24.884726 ( 0.0000, 0.0000, 0.0000) 75 H 0.719113 3.021224 26.609140 ( 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 11:03:34 -2.23 +inf -547.579332 3 1 iter: 2 11:04:29 -2.64 -2.69 -551.652341 3 1 iter: 3 11:05:25 -2.85 -1.76 -547.637817 3 1 iter: 4 11:06:20 -3.70 -2.65 -547.555719 3 1 iter: 5 11:07:16 -4.07 -2.84 -547.538585 3 1 iter: 6 11:08:11 -4.24 -2.88 -547.498917 3 1 iter: 7 11:09:06 -4.69 -3.18 -547.494151 3 1 iter: 8 11:10:02 -4.86 -3.31 -547.489890 2 1 iter: 9 11:10:57 -4.86 -3.30 -547.495570 3 1 iter: 10 11:11:53 -5.13 -3.44 -547.493548 3 1 iter: 11 11:12:48 -5.25 -3.43 -547.487402 2 1 iter: 12 11:13:44 -5.09 -3.29 -547.495211 3 1 iter: 13 11:14:39 -5.23 -3.43 -547.490974 3 1 iter: 14 11:15:34 -5.44 -3.67 -547.490525 2 1 iter: 15 11:16:30 -5.79 -3.81 -547.488828 2 1 iter: 16 11:17:25 -5.93 -4.08 -547.490020 2 1 iter: 17 11:18:20 -5.84 -3.90 -547.488328 2 1 iter: 18 11:19:16 -6.35 -4.10 -547.489899 2 1 iter: 19 11:20:11 -6.58 -4.14 -547.488912 2 1 iter: 20 11:21:07 -6.91 -4.45 -547.489329 2 1 iter: 21 11:22:02 -7.07 -4.38 -547.488751 2 1 iter: 22 11:22:58 -7.17 -4.42 -547.489237 2 1 iter: 23 11:23:53 -7.41 -4.44 -547.489070 2 1 Converged after 23 iterations. Dipole moment: (-56.719436, -61.955206, -0.454938) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.792859 Potential: -604.909530 External: +0.000000 XC: -405.076934 Entropy (-ST): -1.688045 Local: +25.548558 -------------------------- Free energy: -548.333092 Extrapolated: -547.489070 Dipole-layer corrected work functions: 5.685235, 7.065478 eV Fermi level: -6.37536 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.47794 0.49073 0 338 -6.40603 0.38406 0 339 -6.36066 0.30889 0 340 -6.34245 0.27898 1 337 -6.45618 0.46116 1 338 -6.41111 0.39229 1 339 -6.40683 0.38536 1 340 -6.36928 0.32320 No gap Forces in eV/Ang: 0 O -0.00156 0.00529 -0.34000 1 O -0.00034 0.00209 0.49912 2 O -0.46118 -0.00221 -0.66522 3 O 0.46383 -0.00085 -0.66524 4 O -0.00069 0.01220 0.02840 5 O 0.00769 0.02968 0.18070 6 O 0.01475 0.01542 -0.07078 7 O -0.01556 0.01403 -0.07308 8 O -0.00583 -0.07001 0.01083 9 O 0.00141 -0.00425 -0.05250 10 O -0.01472 0.00355 0.01987 11 O 0.01039 0.00246 0.02482 12 O 0.00215 -0.03576 0.00474 13 O -0.01366 -0.05437 -0.03383 14 O 0.00243 0.00871 -0.34514 15 O 0.00114 0.00072 0.48865 16 O -0.45483 -0.00393 -0.65837 17 O 0.45556 -0.00437 -0.65778 18 O -0.00180 -0.00407 0.00119 19 O -0.00039 -0.07648 0.25040 20 O -0.04714 -0.00738 -0.03059 21 O 0.04662 -0.00884 -0.03587 22 O 0.00902 -0.01901 -0.06622 23 O -0.00228 -0.00999 0.04302 24 O 0.01500 0.01842 -0.02109 25 O -0.01751 0.01819 -0.01805 26 O 0.08732 0.01075 -0.16846 27 O -0.05246 -0.02924 -0.01921 28 O 0.07512 -0.02570 0.04706 29 O 0.00170 -0.02402 -0.39832 30 O 0.00073 -0.00057 0.54465 31 O -0.45578 0.00780 -0.66124 32 O 0.45540 0.00798 -0.66106 33 O -0.00203 -0.00660 0.01430 34 O 0.00009 0.00816 0.50155 35 O -0.03261 0.00213 -0.03831 36 O 0.03164 0.00425 -0.03947 37 O 0.03198 -0.02372 -0.15778 38 O -0.00155 -0.01822 0.01547 39 O 0.02002 -0.01611 -0.05945 40 O -0.02553 -0.01620 -0.06067 41 O -0.00174 0.20143 -0.03229 42 O -0.11059 -0.04223 -0.04687 43 O 0.12013 -0.02805 -0.03271 44 O -0.00002 0.00943 1.44246 45 O 0.00041 -0.00811 1.43174 46 O 0.00073 -0.00160 1.39902 47 Ru 0.00020 -0.00476 1.63890 48 Ru -0.00301 0.00477 -2.40583 49 Ru 0.00233 0.04045 0.26961 50 Ru 0.00110 0.04415 -0.35820 51 Ru 0.00212 -0.03607 -0.00584 52 Ru -0.00170 0.01805 0.02792 53 Ru 0.01030 -0.02884 0.04103 54 Ru 0.02032 0.29623 0.34386 55 Ru -0.00059 0.00745 1.65072 56 Ru -0.00190 0.06072 -2.37364 57 Ru -0.00274 -0.06397 0.36272 58 Ru -0.00210 0.11640 -0.28071 59 Ru -0.00274 -0.00514 0.03765 60 Ru -0.00081 -0.01001 0.03123 61 Ru -0.01676 -0.02915 -0.01975 62 Ru 0.00044 0.00065 1.66450 63 Ru -0.00056 -0.06799 -2.38550 64 Ru -0.00259 0.03190 0.34957 65 Ru -0.00443 -0.11280 -0.33200 66 Ru -0.00071 0.00881 -0.00821 67 Ru -0.00180 -0.00250 0.04809 68 O 0.00773 0.01860 0.02730 69 O -0.01757 -0.03762 -0.09272 70 O 0.00558 0.01760 0.00622 71 O 0.02162 -0.06306 -0.02822 72 Ti -0.00520 -0.05596 0.01676 73 Ti 0.08331 -0.04012 0.02896 74 Ti -0.00036 0.31506 0.22558 75 H -0.08971 -0.11007 0.13322 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196550 -0.000929 20.158958 ( 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 -0.006882 0.017255 23.320589 ( 0.0000, 0.0000, 0.0000) 9 O 3.196745 0.003853 22.758298 ( 0.0000, 0.0000, 0.0000) 10 O 1.255028 1.558051 21.388599 ( 0.0000, 0.0000, 0.0000) 11 O 5.135211 1.557298 21.385705 ( 0.0000, 0.0000, 0.0000) 12 O -0.005079 0.035497 25.823052 ( 0.0000, 0.0000, 0.0000) 13 O 4.435516 1.553543 24.665515 ( 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 3.195646 3.117027 20.169789 ( 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 -0.010522 2.976483 23.337646 ( 0.0000, 0.0000, 0.0000) 23 O 3.198093 3.106387 22.745174 ( 0.0000, 0.0000, 0.0000) 24 O 1.225433 4.673150 21.438805 ( 0.0000, 0.0000, 0.0000) 25 O 5.165268 4.673641 21.436904 ( 0.0000, 0.0000, 0.0000) 26 O -0.011672 3.082693 25.973651 ( 0.0000, 0.0000, 0.0000) 27 O 4.451756 4.620659 24.722481 ( 0.0000, 0.0000, 0.0000) 28 O 1.938451 4.629615 24.714497 ( 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 3.195500 6.223143 20.183512 ( 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 -0.008122 6.221877 23.441500 ( 0.0000, 0.0000, 0.0000) 38 O 3.197452 6.229076 22.550714 ( 0.0000, 0.0000, 0.0000) 39 O 1.227286 7.781694 21.431208 ( 0.0000, 0.0000, 0.0000) 40 O 5.162099 7.780991 21.425590 ( 0.0000, 0.0000, 0.0000) 41 O -0.000101 6.201762 25.977841 ( 0.0000, 0.0000, 0.0000) 42 O 4.434527 7.820208 24.755429 ( 0.0000, 0.0000, 0.0000) 43 O 1.951868 7.816962 24.749052 ( 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 -0.003658 0.019411 21.405373 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194282 1.548593 21.471642 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192112 -0.011873 24.948239 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005780 1.499397 24.584136 ( 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 -0.003603 3.107965 21.431650 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194649 4.655488 21.462037 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198007 3.128298 24.882447 ( 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 -0.002797 6.228760 21.433990 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194669 7.802335 21.468982 ( 0.0000, 0.0000, 0.0000) 68 O 3.184421 6.178159 26.797374 ( 0.0000, 0.0000, 0.0000) 69 O 3.161207 3.032007 26.573909 ( 0.0000, 0.0000, 0.0000) 70 O 3.179540 0.126815 26.621470 ( 0.0000, 0.0000, 0.0000) 71 O 1.951020 1.549622 24.654621 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192716 6.215329 25.158044 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005825 4.822255 24.811108 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002616 7.738894 24.895830 ( 0.0000, 0.0000, 0.0000) 75 H 0.718145 3.014777 26.618882 ( 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 11:26:00 -2.33 +inf -547.548089 3 1 iter: 2 11:26:55 -2.69 -2.81 -550.564538 3 1 iter: 3 11:27:51 -2.94 -1.90 -547.531593 3 1 iter: 4 11:28:46 -3.63 -2.83 -547.514070 3 1 iter: 5 11:29:42 -4.34 -3.12 -547.516386 3 1 iter: 6 11:30:37 -4.59 -3.21 -547.508520 3 1 iter: 7 11:31:33 -4.69 -3.48 -547.505246 2 1 iter: 8 11:32:28 -4.86 -3.44 -547.506455 2 1 iter: 9 11:33:24 -5.03 -3.65 -547.503970 2 1 iter: 10 11:34:19 -5.34 -3.52 -547.504086 2 1 iter: 11 11:35:15 -5.26 -3.53 -547.509069 2 1 iter: 12 11:36:11 -5.50 -3.63 -547.506344 2 1 iter: 13 11:37:06 -5.75 -3.98 -547.505673 2 1 iter: 14 11:38:01 -6.28 -4.19 -547.505625 2 1 iter: 15 11:38:57 -6.57 -4.24 -547.506408 2 1 iter: 16 11:39:53 -6.62 -4.12 -547.505397 2 1 iter: 17 11:40:48 -6.83 -4.32 -547.505694 2 1 iter: 18 11:41:44 -6.78 -4.45 -547.506083 2 1 iter: 19 11:42:39 -6.96 -4.26 -547.505635 2 1 iter: 20 11:43:35 -7.14 -4.49 -547.505696 2 1 iter: 21 11:44:30 -7.40 -4.60 -547.505876 2 1 Converged after 21 iterations. Dipole moment: (-57.001938, -60.632266, -0.457974) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.732854 Potential: -604.862042 External: +0.000000 XC: -405.075864 Entropy (-ST): -1.683066 Local: +25.540709 -------------------------- Free energy: -548.347409 Extrapolated: -547.505876 Dipole-layer corrected work functions: 5.684961, 7.074415 eV Fermi level: -6.37969 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.48215 0.49058 0 338 -6.41044 0.38419 0 339 -6.36444 0.30797 0 340 -6.34753 0.28019 1 337 -6.46294 0.46459 1 338 -6.41562 0.39258 1 339 -6.41121 0.38544 1 340 -6.37432 0.32439 No gap Forces in eV/Ang: 0 O -0.00165 0.00581 -0.33982 1 O -0.00040 0.00257 0.50132 2 O -0.46050 -0.00215 -0.66453 3 O 0.46326 -0.00075 -0.66454 4 O -0.00160 0.00978 0.02906 5 O 0.00753 0.02851 0.16390 6 O 0.01499 0.01505 -0.07047 7 O -0.01585 0.01357 -0.07298 8 O -0.00780 0.06595 0.11841 9 O 0.00224 -0.00405 -0.05130 10 O -0.00124 -0.01072 0.00829 11 O -0.00027 -0.00979 0.01296 12 O 0.00480 0.11481 0.15363 13 O -0.03086 -0.01202 0.01154 14 O 0.00253 0.00958 -0.34484 15 O 0.00116 -0.00021 0.48893 16 O -0.45419 -0.00404 -0.65785 17 O 0.45496 -0.00451 -0.65720 18 O -0.00164 -0.00071 0.00221 19 O -0.00077 -0.07694 0.27503 20 O -0.04695 -0.00726 -0.03027 21 O 0.04630 -0.00881 -0.03595 22 O 0.01206 -0.00766 -0.01770 23 O -0.00679 -0.00925 0.05030 24 O 0.01313 0.00920 -0.02298 25 O -0.01444 0.00816 -0.02049 26 O 0.10565 -0.03957 -0.22038 27 O 0.00849 -0.00716 -0.03431 28 O 0.02842 -0.00487 0.00960 29 O 0.00166 -0.02489 -0.39830 30 O 0.00073 -0.00020 0.54640 31 O -0.45544 0.00800 -0.66045 32 O 0.45508 0.00814 -0.66027 33 O -0.00155 -0.00782 0.01238 34 O -0.00084 0.01034 0.48355 35 O -0.03426 0.00233 -0.03612 36 O 0.03323 0.00458 -0.03740 37 O 0.02208 -0.02412 -0.16592 38 O -0.00243 -0.01767 0.01365 39 O 0.01532 -0.01025 -0.06434 40 O -0.02225 -0.01201 -0.07449 41 O -0.00326 0.14575 -0.07256 42 O -0.08795 -0.04920 -0.04873 43 O 0.10043 -0.03462 -0.02524 44 O 0.00001 0.00980 1.44193 45 O 0.00041 -0.00827 1.43258 46 O 0.00073 -0.00188 1.39927 47 Ru 0.00019 -0.00419 1.63889 48 Ru -0.00312 0.00341 -2.40308 49 Ru 0.00257 0.04103 0.28099 50 Ru 0.00113 0.05250 -0.36459 51 Ru -0.00011 -0.02050 0.07945 52 Ru -0.00152 0.01399 0.01586 53 Ru 0.01008 -0.02686 0.02979 54 Ru 0.01398 0.19848 0.13196 55 Ru -0.00066 0.00780 1.65034 56 Ru -0.00199 0.06135 -2.37182 57 Ru -0.00277 -0.06280 0.36675 58 Ru -0.00157 0.11027 -0.28698 59 Ru -0.00382 -0.00775 0.01330 60 Ru 0.00070 -0.00678 0.01468 61 Ru 0.00902 -0.06963 -0.01838 62 Ru 0.00039 0.00035 1.66456 63 Ru -0.00061 -0.06706 -2.38226 64 Ru -0.00264 0.02936 0.35915 65 Ru -0.00407 -0.11250 -0.34328 66 Ru -0.00070 -0.01028 0.03284 67 Ru -0.00078 -0.01264 0.02413 68 O 0.00892 0.01695 0.03300 69 O 0.00570 -0.05469 -0.03335 70 O 0.00743 0.02180 0.02057 71 O 0.03893 -0.03957 -0.00224 72 Ti 0.00764 -0.04906 0.02848 73 Ti 0.04751 -0.06054 0.12818 74 Ti 0.00105 0.25023 0.08803 75 H -0.12803 -0.07754 0.06829 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196517 -0.000370 20.160107 ( 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 -0.006889 0.012750 23.321587 ( 0.0000, 0.0000, 0.0000) 9 O 3.196818 0.003697 22.756325 ( 0.0000, 0.0000, 0.0000) 10 O 1.254309 1.558228 21.389563 ( 0.0000, 0.0000, 0.0000) 11 O 5.135799 1.557467 21.386923 ( 0.0000, 0.0000, 0.0000) 12 O -0.005076 0.034005 25.826173 ( 0.0000, 0.0000, 0.0000) 13 O 4.436073 1.551512 24.664431 ( 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 3.195559 3.116817 20.169736 ( 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 -0.010148 2.975844 23.336280 ( 0.0000, 0.0000, 0.0000) 23 O 3.197941 3.106076 22.747866 ( 0.0000, 0.0000, 0.0000) 24 O 1.225974 4.673874 21.437940 ( 0.0000, 0.0000, 0.0000) 25 O 5.164635 4.674337 21.436151 ( 0.0000, 0.0000, 0.0000) 26 O -0.008361 3.084420 25.973322 ( 0.0000, 0.0000, 0.0000) 27 O 4.451162 4.619154 24.722135 ( 0.0000, 0.0000, 0.0000) 28 O 1.940112 4.628703 24.716970 ( 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 3.195412 6.222848 20.184089 ( 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 -0.006836 6.219650 23.435797 ( 0.0000, 0.0000, 0.0000) 38 O 3.197374 6.228314 22.551579 ( 0.0000, 0.0000, 0.0000) 39 O 1.228065 7.781145 21.428789 ( 0.0000, 0.0000, 0.0000) 40 O 5.161031 7.780372 21.422992 ( 0.0000, 0.0000, 0.0000) 41 O -0.000034 6.209713 25.976718 ( 0.0000, 0.0000, 0.0000) 42 O 4.430557 7.818203 24.753449 ( 0.0000, 0.0000, 0.0000) 43 O 1.956349 7.815545 24.747815 ( 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 -0.003666 0.018076 21.405062 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194159 1.549337 21.472488 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192543 -0.013672 24.949640 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005114 1.507381 24.589953 ( 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 -0.003753 3.108249 21.433319 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194576 4.655127 21.463118 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198192 3.126911 24.879995 ( 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 -0.002813 6.228886 21.432607 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194554 7.801939 21.470610 ( 0.0000, 0.0000, 0.0000) 68 O 3.184767 6.178932 26.798636 ( 0.0000, 0.0000, 0.0000) 69 O 3.160292 3.030194 26.570447 ( 0.0000, 0.0000, 0.0000) 70 O 3.179817 0.127710 26.622125 ( 0.0000, 0.0000, 0.0000) 71 O 1.951112 1.546542 24.653325 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192616 6.212943 25.158982 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003512 4.827841 24.808294 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002567 7.753496 24.904548 ( 0.0000, 0.0000, 0.0000) 75 H 0.714513 3.009223 26.625927 ( 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 11:46:37 -2.48 +inf -547.793711 3 1 iter: 2 11:47:33 -1.96 -2.34 -573.762584 3 1 iter: 3 11:48:29 -2.28 -1.41 -548.453187 3 1 iter: 4 11:49:24 -2.72 -2.20 -547.567357 3 1 iter: 5 11:50:20 -3.26 -2.91 -547.534555 3 1 iter: 6 11:51:15 -3.78 -3.15 -547.526469 3 1 iter: 7 11:52:11 -4.16 -3.37 -547.518370 3 1 iter: 8 11:53:06 -4.71 -3.52 -547.528645 3 1 iter: 9 11:54:02 -4.71 -3.25 -547.516911 2 1 iter: 10 11:54:57 -5.06 -3.59 -547.518037 2 1 iter: 11 11:55:53 -5.27 -3.77 -547.519354 2 1 iter: 12 11:56:48 -5.37 -3.69 -547.516650 2 1 iter: 13 11:57:44 -5.41 -3.62 -547.515612 3 1 iter: 14 11:58:40 -5.72 -3.68 -547.516786 3 1 iter: 15 11:59:35 -5.91 -3.93 -547.516670 2 1 iter: 16 12:00:30 -6.11 -4.02 -547.516428 2 1 iter: 17 12:01:26 -6.24 -3.92 -547.518233 2 1 iter: 18 12:02:22 -6.60 -4.01 -547.517226 2 1 iter: 19 12:03:17 -6.80 -4.30 -547.517131 2 1 iter: 20 12:04:12 -6.69 -4.34 -547.517880 2 1 iter: 21 12:05:08 -6.53 -4.36 -547.518015 2 1 iter: 22 12:06:03 -6.65 -4.33 -547.517721 2 1 iter: 23 12:06:59 -6.96 -4.61 -547.517843 2 1 iter: 24 12:07:54 -7.46 -4.49 -547.517665 2 1 Converged after 24 iterations. Dipole moment: (-57.400038, -59.991930, -0.455572) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.651520 Potential: -604.779834 External: +0.000000 XC: -405.083856 Entropy (-ST): -1.680589 Local: +25.534799 -------------------------- Free energy: -548.357960 Extrapolated: -547.517665 Dipole-layer corrected work functions: 5.685622, 7.067788 eV Fermi level: -6.37671 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.47864 0.48989 0 338 -6.40746 0.38419 0 339 -6.36084 0.30695 0 340 -6.34474 0.28050 1 337 -6.46139 0.46660 1 338 -6.41267 0.39264 1 339 -6.40831 0.38557 1 340 -6.37170 0.32500 No gap Forces in eV/Ang: 0 O -0.00179 0.00706 -0.34191 1 O -0.00041 0.00239 0.50230 2 O -0.46072 -0.00204 -0.66516 3 O 0.46360 -0.00059 -0.66521 4 O -0.00223 0.00780 0.02345 5 O 0.00768 0.02872 0.16819 6 O 0.01480 0.01472 -0.07095 7 O -0.01568 0.01315 -0.07373 8 O 0.00437 0.10751 0.17940 9 O 0.00387 -0.00361 -0.04093 10 O 0.00295 -0.01866 0.00544 11 O -0.00393 -0.01547 0.01092 12 O 0.00481 0.16557 0.25306 13 O -0.02134 0.01194 0.03881 14 O 0.00261 0.00870 -0.34674 15 O 0.00120 -0.00061 0.48825 16 O -0.45432 -0.00396 -0.65858 17 O 0.45514 -0.00445 -0.65787 18 O -0.00151 -0.00012 0.00041 19 O -0.00130 -0.07816 0.29280 20 O -0.04646 -0.00722 -0.03112 21 O 0.04569 -0.00879 -0.03723 22 O 0.01327 0.00623 0.01907 23 O -0.00889 -0.00636 0.05933 24 O 0.00944 -0.00182 -0.02193 25 O -0.01031 -0.00423 -0.02013 26 O 0.07864 -0.04757 -0.17303 27 O 0.06307 0.00102 -0.03031 28 O -0.02821 0.01018 -0.01115 29 O 0.00165 -0.02527 -0.40070 30 O 0.00071 0.00041 0.54713 31 O -0.45582 0.00791 -0.66091 32 O 0.45548 0.00800 -0.66073 33 O -0.00088 -0.00940 0.00824 34 O -0.00154 0.00941 0.47180 35 O -0.03604 0.00251 -0.03518 36 O 0.03495 0.00487 -0.03652 37 O 0.01587 -0.06865 -0.13903 38 O -0.00243 -0.01601 0.01322 39 O 0.00551 -0.00253 -0.05866 40 O -0.01246 -0.00918 -0.07389 41 O -0.00275 0.08916 -0.07609 42 O -0.04135 -0.04894 -0.04326 43 O 0.05838 -0.03141 -0.01807 44 O 0.00003 0.00974 1.43938 45 O 0.00044 -0.00824 1.43137 46 O 0.00071 -0.00201 1.39732 47 Ru 0.00018 -0.00389 1.63800 48 Ru -0.00327 0.00209 -2.40517 49 Ru 0.00270 0.04180 0.29295 50 Ru 0.00122 0.05484 -0.36656 51 Ru -0.00371 -0.00341 0.11299 52 Ru -0.00215 0.01109 -0.00071 53 Ru 0.00620 -0.02167 0.02017 54 Ru 0.00953 0.05737 -0.09379 55 Ru -0.00071 0.00816 1.64881 56 Ru -0.00205 0.06211 -2.37507 57 Ru -0.00289 -0.06068 0.36976 58 Ru -0.00097 0.10999 -0.29240 59 Ru -0.00289 -0.00496 -0.01014 60 Ru 0.00032 -0.00386 -0.00413 61 Ru 0.02986 -0.07346 -0.02162 62 Ru 0.00034 0.00012 1.66330 63 Ru -0.00063 -0.06635 -2.38409 64 Ru -0.00268 0.02605 0.36731 65 Ru -0.00380 -0.11180 -0.34781 66 Ru -0.00042 -0.02469 0.04969 67 Ru -0.00077 -0.02573 -0.01095 68 O 0.01069 0.01637 0.03937 69 O 0.01221 -0.06828 0.00445 70 O 0.01016 0.02453 0.02712 71 O 0.04077 -0.02915 0.00693 72 Ti 0.01784 -0.04727 0.02758 73 Ti 0.01280 0.02486 0.14853 74 Ti -0.00399 0.17434 -0.02741 75 H -0.13627 -0.06011 0.04355 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196422 0.000538 20.162097 ( 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 -0.006677 0.008775 23.326677 ( 0.0000, 0.0000, 0.0000) 9 O 3.197011 0.003411 22.752870 ( 0.0000, 0.0000, 0.0000) 10 O 1.253400 1.558048 21.390997 ( 0.0000, 0.0000, 0.0000) 11 O 5.136495 1.557361 21.388823 ( 0.0000, 0.0000, 0.0000) 12 O -0.004965 0.035544 25.835823 ( 0.0000, 0.0000, 0.0000) 13 O 4.436448 1.549019 24.663821 ( 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 3.195410 3.116528 20.169652 ( 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 -0.009358 2.975187 23.334695 ( 0.0000, 0.0000, 0.0000) 23 O 3.197549 3.105538 22.752729 ( 0.0000, 0.0000, 0.0000) 24 O 1.226877 4.674747 21.436326 ( 0.0000, 0.0000, 0.0000) 25 O 5.163587 4.675110 21.434724 ( 0.0000, 0.0000, 0.0000) 26 O -0.002427 3.085657 25.968991 ( 0.0000, 0.0000, 0.0000) 27 O 4.451702 4.617113 24.721070 ( 0.0000, 0.0000, 0.0000) 28 O 1.941658 4.627714 24.719946 ( 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 3.195279 6.222236 20.185011 ( 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 -0.004783 6.214843 23.425294 ( 0.0000, 0.0000, 0.0000) 38 O 3.197221 6.226958 22.552991 ( 0.0000, 0.0000, 0.0000) 39 O 1.229156 7.780398 21.424350 ( 0.0000, 0.0000, 0.0000) 40 O 5.159410 7.779354 21.417980 ( 0.0000, 0.0000, 0.0000) 41 O -0.000008 6.222325 25.973693 ( 0.0000, 0.0000, 0.0000) 42 O 4.424623 7.814543 24.749909 ( 0.0000, 0.0000, 0.0000) 43 O 1.963358 7.813077 24.745786 ( 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 -0.003771 0.016257 21.407000 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193946 1.550576 21.473530 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193218 -0.016530 24.951945 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004020 1.519295 24.595887 ( 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 -0.003998 3.108493 21.435251 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194476 4.654568 21.464411 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199089 3.123831 24.876436 ( 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 -0.002840 6.228479 21.431870 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194381 7.800789 21.472375 ( 0.0000, 0.0000, 0.0000) 68 O 3.185474 6.180325 26.801203 ( 0.0000, 0.0000, 0.0000) 69 O 3.159316 3.026251 26.565878 ( 0.0000, 0.0000, 0.0000) 70 O 3.180424 0.129439 26.623566 ( 0.0000, 0.0000, 0.0000) 71 O 1.952136 1.541741 24.651665 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192894 6.208636 25.160780 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000201 4.835615 24.808207 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002646 7.776233 24.915350 ( 0.0000, 0.0000, 0.0000) 75 H 0.706595 3.000596 26.636052 ( 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 12:10:01 -2.16 +inf -547.623383 3 1 iter: 2 12:10:57 -2.34 -2.58 -555.747284 3 1 iter: 3 12:11:52 -2.57 -1.67 -547.570525 3 1 iter: 4 12:12:48 -3.25 -2.84 -547.552339 3 1 iter: 5 12:13:43 -3.97 -2.93 -547.539050 3 1 iter: 6 12:14:39 -4.25 -3.25 -547.532979 3 1 iter: 7 12:15:34 -4.52 -3.40 -547.531709 2 1 iter: 8 12:16:30 -4.62 -3.50 -547.533613 3 1 iter: 9 12:17:25 -4.70 -3.45 -547.528482 3 1 iter: 10 12:18:20 -5.14 -3.26 -547.528900 2 1 iter: 11 12:19:16 -5.16 -3.49 -547.531603 2 1 iter: 12 12:20:11 -5.14 -3.58 -547.530408 3 1 iter: 13 12:21:07 -5.40 -3.92 -547.528734 3 1 iter: 14 12:22:02 -5.82 -3.80 -547.530084 2 1 iter: 15 12:22:58 -6.32 -4.20 -547.529742 2 1 iter: 16 12:23:53 -6.27 -4.19 -547.529753 2 1 iter: 17 12:24:49 -6.34 -4.16 -547.530724 2 1 iter: 18 12:25:45 -6.60 -4.09 -547.530282 2 1 iter: 19 12:26:40 -7.00 -4.40 -547.529822 2 1 iter: 20 12:27:35 -7.02 -4.40 -547.530367 2 1 iter: 21 12:28:31 -6.91 -4.42 -547.530396 2 1 iter: 22 12:29:26 -6.87 -4.41 -547.530138 2 1 iter: 23 12:30:22 -7.23 -4.83 -547.530247 2 1 iter: 24 12:31:17 -7.66 -4.66 -547.530178 2 1 Converged after 24 iterations. Dipole moment: (-58.071226, -59.497970, -0.451728) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.437761 Potential: -604.575894 External: +0.000000 XC: -405.079938 Entropy (-ST): -1.677838 Local: +25.526812 -------------------------- Free energy: -548.369097 Extrapolated: -547.530178 Dipole-layer corrected work functions: 5.685684, 7.056188 eV Fermi level: -6.37094 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.47267 0.48964 0 338 -6.40232 0.38521 0 339 -6.35365 0.30460 0 340 -6.33840 0.27958 1 337 -6.45640 0.46769 1 338 -6.40733 0.39333 1 339 -6.40246 0.38544 1 340 -6.36667 0.32623 No gap Forces in eV/Ang: 0 O -0.00200 0.01006 -0.34243 1 O -0.00042 0.00199 0.50402 2 O -0.46039 -0.00175 -0.66573 3 O 0.46343 -0.00022 -0.66584 4 O -0.00313 -0.00030 0.00907 5 O 0.00779 0.03072 0.18503 6 O 0.01400 0.01403 -0.07163 7 O -0.01496 0.01235 -0.07480 8 O 0.01266 0.18182 0.20185 9 O 0.00475 0.00032 -0.01626 10 O 0.00738 -0.03006 0.00525 11 O -0.01133 -0.02438 0.01168 12 O 0.00927 0.22105 0.31648 13 O 0.00348 0.03892 0.05853 14 O 0.00275 0.00492 -0.34713 15 O 0.00130 -0.00133 0.48816 16 O -0.45370 -0.00411 -0.65945 17 O 0.45456 -0.00464 -0.65865 18 O -0.00124 0.00084 -0.00847 19 O -0.00223 -0.08281 0.31710 20 O -0.04488 -0.00742 -0.03207 21 O 0.04389 -0.00901 -0.03882 22 O 0.01382 0.03742 0.04893 23 O -0.00632 0.00241 0.03408 24 O -0.00002 -0.01997 -0.01147 25 O -0.00223 -0.02318 -0.01264 26 O 0.04286 -0.01653 -0.06777 27 O 0.11605 0.01086 -0.01609 28 O -0.08792 0.02244 -0.04079 29 O 0.00164 -0.02529 -0.40113 30 O 0.00067 0.00150 0.54918 31 O -0.45551 0.00788 -0.66131 32 O 0.45522 0.00791 -0.66111 33 O 0.00058 -0.01018 -0.00167 34 O -0.00246 0.00643 0.45407 35 O -0.03810 0.00314 -0.03313 36 O 0.03692 0.00560 -0.03456 37 O 0.01185 -0.07068 -0.03956 38 O -0.00201 -0.01240 0.00702 39 O -0.00853 0.00870 -0.04315 40 O 0.01588 -0.00688 -0.04734 41 O -0.00009 -0.00126 -0.06335 42 O 0.04995 -0.02254 -0.00896 43 O -0.04184 -0.01301 0.00180 44 O 0.00007 0.01020 1.43854 45 O 0.00051 -0.00878 1.43289 46 O 0.00068 -0.00225 1.39798 47 Ru 0.00017 -0.00291 1.64065 48 Ru -0.00352 -0.00011 -2.40423 49 Ru 0.00277 0.04495 0.31128 50 Ru 0.00155 0.05233 -0.36026 51 Ru -0.00740 0.01885 0.10660 52 Ru -0.00395 0.00817 -0.01912 53 Ru -0.00014 -0.02630 0.01362 54 Ru 0.01072 -0.13123 -0.30862 55 Ru -0.00080 0.00798 1.65025 56 Ru -0.00217 0.06236 -2.37506 57 Ru -0.00324 -0.05700 0.37381 58 Ru 0.00001 0.11484 -0.29615 59 Ru -0.00003 0.00415 -0.03953 60 Ru -0.00189 -0.00374 -0.01827 61 Ru 0.04580 -0.05632 -0.03172 62 Ru 0.00026 -0.00013 1.66472 63 Ru -0.00066 -0.06408 -2.38169 64 Ru -0.00269 0.01916 0.37817 65 Ru -0.00342 -0.10941 -0.34308 66 Ru 0.00044 -0.03971 0.05454 67 Ru -0.00199 -0.03878 -0.05734 68 O 0.01053 0.01316 0.03327 69 O 0.00819 -0.08967 0.04920 70 O 0.01407 0.01856 0.02513 71 O 0.03961 -0.00301 0.00932 72 Ti 0.02806 -0.04746 0.03234 73 Ti -0.02388 0.13317 0.14110 74 Ti -0.00130 0.07553 -0.14714 75 H -0.14564 -0.03548 0.01650 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196305 0.001041 20.163450 ( 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 -0.006409 0.010700 23.333370 ( 0.0000, 0.0000, 0.0000) 9 O 3.197209 0.003246 22.750459 ( 0.0000, 0.0000, 0.0000) 10 O 1.253085 1.557318 21.391874 ( 0.0000, 0.0000, 0.0000) 11 O 5.136593 1.556780 21.390082 ( 0.0000, 0.0000, 0.0000) 12 O -0.004670 0.041324 25.846866 ( 0.0000, 0.0000, 0.0000) 13 O 4.436328 1.548282 24.664548 ( 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 3.195303 3.116401 20.169463 ( 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 -0.008619 2.975494 23.334149 ( 0.0000, 0.0000, 0.0000) 23 O 3.197209 3.105240 22.755905 ( 0.0000, 0.0000, 0.0000) 24 O 1.227420 4.674877 21.435160 ( 0.0000, 0.0000, 0.0000) 25 O 5.162912 4.675126 21.433648 ( 0.0000, 0.0000, 0.0000) 26 O 0.002190 3.085428 25.962418 ( 0.0000, 0.0000, 0.0000) 27 O 4.453679 4.616229 24.719919 ( 0.0000, 0.0000, 0.0000) 28 O 1.941465 4.627526 24.720616 ( 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 3.195215 6.221683 20.185521 ( 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 -0.003359 6.211229 23.418011 ( 0.0000, 0.0000, 0.0000) 38 O 3.197093 6.225925 22.553852 ( 0.0000, 0.0000, 0.0000) 39 O 1.229653 7.780101 21.420878 ( 0.0000, 0.0000, 0.0000) 40 O 5.158774 7.778623 21.414124 ( 0.0000, 0.0000, 0.0000) 41 O -0.000047 6.230049 25.970493 ( 0.0000, 0.0000, 0.0000) 42 O 4.421907 7.812083 24.747667 ( 0.0000, 0.0000, 0.0000) 43 O 1.966804 7.811473 24.744610 ( 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 -0.003942 0.015480 21.410358 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193764 1.551466 21.473872 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193615 -0.018621 24.953662 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003123 1.525684 24.596662 ( 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 -0.004134 3.108525 21.435601 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194397 4.654150 21.464905 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200245 3.121103 24.874384 ( 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 -0.002848 6.227503 21.432880 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194254 7.799450 21.472436 ( 0.0000, 0.0000, 0.0000) 68 O 3.186082 6.181389 26.803290 ( 0.0000, 0.0000, 0.0000) 69 O 3.159033 3.022249 26.564032 ( 0.0000, 0.0000, 0.0000) 70 O 3.181041 0.130759 26.624800 ( 0.0000, 0.0000, 0.0000) 71 O 1.953820 1.539009 24.650916 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193576 6.205148 25.162476 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001610 4.839544 24.812853 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002704 7.790442 24.919012 ( 0.0000, 0.0000, 0.0000) 75 H 0.698830 2.995259 26.641493 ( 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 12:33:24 -2.52 +inf -547.619465 3 1 iter: 2 12:34:19 -2.40 -2.58 -556.408663 3 1 iter: 3 12:35:15 -2.61 -1.65 -547.570267 3 1 iter: 4 12:36:11 -3.33 -3.03 -547.552974 3 1 iter: 5 12:37:06 -3.97 -3.09 -547.545846 3 1 iter: 6 12:38:02 -4.33 -3.41 -547.541544 3 1 iter: 7 12:38:57 -4.68 -3.50 -547.540638 2 1 iter: 8 12:39:53 -4.83 -3.62 -547.542699 3 1 iter: 9 12:40:48 -5.01 -3.53 -547.538055 2 1 iter: 10 12:41:44 -5.44 -3.55 -547.539169 2 1 iter: 11 12:42:39 -5.52 -3.79 -547.541334 2 1 iter: 12 12:43:35 -5.45 -3.65 -547.538632 2 1 iter: 13 12:44:30 -5.60 -3.79 -547.538120 3 1 iter: 14 12:45:26 -6.08 -3.86 -547.539069 2 1 iter: 15 12:46:21 -6.49 -4.17 -547.538924 2 1 iter: 16 12:47:17 -6.56 -4.24 -547.538921 2 1 iter: 17 12:48:12 -6.54 -4.17 -547.539769 2 1 iter: 18 12:49:08 -7.03 -4.31 -547.539260 2 1 iter: 19 12:50:03 -7.37 -4.50 -547.539202 2 1 iter: 20 12:50:59 -7.33 -4.53 -547.539547 2 1 iter: 21 12:51:54 -7.20 -4.61 -547.539423 2 1 iter: 22 12:52:50 -7.19 -4.74 -547.539408 2 1 iter: 23 12:53:45 -7.39 -4.96 -547.539562 2 1 iter: 24 12:54:41 -7.83 -4.76 -547.539343 2 1 Converged after 24 iterations. Dipole moment: (-58.574497, -59.853666, -0.447909) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.237146 Potential: -604.406878 External: +0.000000 XC: -405.054586 Entropy (-ST): -1.677949 Local: +25.523950 -------------------------- Free energy: -548.378318 Extrapolated: -547.539343 Dipole-layer corrected work functions: 5.686111, 7.045029 eV Fermi level: -6.36557 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.46716 0.48946 0 338 -6.39763 0.38631 0 339 -6.34708 0.30260 0 340 -6.33218 0.27820 1 337 -6.45035 0.46674 1 338 -6.40244 0.39410 1 339 -6.39752 0.38613 1 340 -6.36154 0.32662 No gap Forces in eV/Ang: 0 O -0.00214 0.01242 -0.34418 1 O -0.00041 0.00116 0.50390 2 O -0.46083 -0.00146 -0.66609 3 O 0.46398 0.00013 -0.66625 4 O -0.00314 -0.00625 -0.00679 5 O 0.00758 0.03485 0.20791 6 O 0.01285 0.01334 -0.07213 7 O -0.01387 0.01156 -0.07569 8 O 0.01114 0.17100 0.12501 9 O 0.00446 0.00132 -0.00217 10 O 0.00453 -0.02877 0.00945 11 O -0.01172 -0.02386 0.01680 12 O 0.00683 0.19684 0.27896 13 O 0.03765 0.03627 0.05201 14 O 0.00279 0.00006 -0.34915 15 O 0.00138 -0.00145 0.48807 16 O -0.45363 -0.00419 -0.66005 17 O 0.45451 -0.00474 -0.65922 18 O -0.00082 -0.00243 -0.01426 19 O -0.00313 -0.08867 0.32323 20 O -0.04348 -0.00775 -0.03329 21 O 0.04234 -0.00931 -0.04053 22 O 0.01255 0.04886 0.03097 23 O -0.00181 0.00976 -0.00471 24 O -0.00408 -0.03447 -0.00544 25 O 0.00074 -0.03632 -0.00844 26 O 0.00643 0.04202 0.02664 27 O 0.11514 0.00876 0.01278 28 O -0.08604 0.01819 -0.03543 29 O 0.00164 -0.02414 -0.40252 30 O 0.00061 0.00227 0.55002 31 O -0.45570 0.00770 -0.66163 32 O 0.45544 0.00771 -0.66141 33 O 0.00139 -0.00917 -0.01224 34 O -0.00292 0.00054 0.45108 35 O -0.03986 0.00390 -0.03238 36 O 0.03865 0.00634 -0.03382 37 O 0.00086 -0.02902 0.06664 38 O -0.00067 -0.00608 -0.00377 39 O -0.02420 0.00962 -0.01605 40 O 0.04796 -0.00515 -0.00032 41 O 0.00111 0.00213 -0.04475 42 O 0.10674 -0.00769 0.01279 43 O -0.10331 -0.00597 0.01394 44 O 0.00008 0.01037 1.43564 45 O 0.00058 -0.00921 1.43172 46 O 0.00067 -0.00229 1.39632 47 Ru 0.00018 -0.00234 1.64271 48 Ru -0.00370 -0.00160 -2.40592 49 Ru 0.00272 0.04796 0.32178 50 Ru 0.00189 0.04576 -0.35104 51 Ru -0.00814 0.02682 0.05865 52 Ru -0.00517 0.01115 -0.02393 53 Ru -0.00005 -0.01464 0.00146 54 Ru 0.01315 -0.23001 -0.32997 55 Ru -0.00087 0.00756 1.65139 56 Ru -0.00227 0.06229 -2.37715 57 Ru -0.00341 -0.05378 0.37279 58 Ru 0.00065 0.12370 -0.29754 59 Ru 0.00172 0.00721 -0.04648 60 Ru -0.00400 -0.01175 -0.02344 61 Ru 0.04206 -0.01622 -0.02232 62 Ru 0.00020 -0.00011 1.66526 63 Ru -0.00065 -0.06224 -2.38207 64 Ru -0.00255 0.01376 0.38037 65 Ru -0.00317 -0.10789 -0.33451 66 Ru 0.00158 -0.03313 0.02755 67 Ru -0.00175 -0.04328 -0.07853 68 O 0.00981 0.00431 0.01908 69 O -0.00228 -0.09203 0.05509 70 O 0.01594 0.00796 0.02046 71 O 0.01763 0.00864 0.00290 72 Ti 0.02879 -0.05492 0.03118 73 Ti -0.03632 0.18213 0.08560 74 Ti 0.00304 0.07631 -0.14504 75 H -0.12974 -0.02326 0.00925 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196069 0.001606 20.165173 ( 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 -0.005855 0.016778 23.344748 ( 0.0000, 0.0000, 0.0000) 9 O 3.197585 0.003034 22.746937 ( 0.0000, 0.0000, 0.0000) 10 O 1.252668 1.555697 21.393428 ( 0.0000, 0.0000, 0.0000) 11 O 5.136507 1.555463 21.392357 ( 0.0000, 0.0000, 0.0000) 12 O -0.004130 0.053441 25.868152 ( 0.0000, 0.0000, 0.0000) 13 O 4.437248 1.547750 24.666477 ( 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 3.195132 3.116124 20.168847 ( 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 -0.007281 2.976950 23.333529 ( 0.0000, 0.0000, 0.0000) 23 O 3.196723 3.105054 22.760068 ( 0.0000, 0.0000, 0.0000) 24 O 1.228113 4.674246 21.433369 ( 0.0000, 0.0000, 0.0000) 25 O 5.161944 4.674309 21.431916 ( 0.0000, 0.0000, 0.0000) 26 O 0.008467 3.086381 25.952897 ( 0.0000, 0.0000, 0.0000) 27 O 4.458642 4.615045 24.718745 ( 0.0000, 0.0000, 0.0000) 28 O 1.939799 4.627503 24.721002 ( 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 3.195155 6.220695 20.185933 ( 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 -0.001347 6.205960 23.409540 ( 0.0000, 0.0000, 0.0000) 38 O 3.196905 6.224333 22.554923 ( 0.0000, 0.0000, 0.0000) 39 O 1.229755 7.779827 21.415682 ( 0.0000, 0.0000, 0.0000) 40 O 5.159121 7.777444 21.408907 ( 0.0000, 0.0000, 0.0000) 41 O -0.000085 6.242067 25.964986 ( 0.0000, 0.0000, 0.0000) 42 O 4.420475 7.808418 24.744772 ( 0.0000, 0.0000, 0.0000) 43 O 1.969340 7.809026 24.743235 ( 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 -0.004353 0.014875 21.415876 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193379 1.553059 21.473892 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194213 -0.021851 24.956273 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001462 1.530716 24.592416 ( 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 -0.004285 3.108727 21.435211 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194179 4.653201 21.465160 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202650 3.117269 24.871510 ( 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 -0.002816 6.225518 21.434598 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194037 7.796567 21.470832 ( 0.0000, 0.0000, 0.0000) 68 O 3.187171 6.182966 26.806540 ( 0.0000, 0.0000, 0.0000) 69 O 3.158484 3.014488 26.561915 ( 0.0000, 0.0000, 0.0000) 70 O 3.182293 0.132741 26.626865 ( 0.0000, 0.0000, 0.0000) 71 O 1.956430 1.535149 24.649726 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.195138 6.198696 25.165684 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003596 4.848652 24.821093 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002659 7.813336 24.922057 ( 0.0000, 0.0000, 0.0000) 75 H 0.685242 2.986951 26.650056 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:56:48 -2.13 +inf -547.571430 3 1 iter: 2 12:57:43 -2.86 -2.90 -547.678380 4 1 iter: 3 12:58:39 -3.33 -2.71 -547.737172 3 1 iter: 4 12:59:34 -3.76 -2.42 -547.568136 3 1 iter: 5 13:00:30 -4.22 -3.07 -547.557281 3 1 iter: 6 13:01:25 -4.17 -3.38 -547.551475 2 1 iter: 7 13:02:21 -4.55 -3.44 -547.553800 3 1 iter: 8 13:03:17 -4.81 -3.55 -547.553885 2 1 iter: 9 13:04:12 -4.93 -3.63 -547.553071 3 1 iter: 10 13:05:08 -4.87 -3.73 -547.553437 2 1 iter: 11 13:06:03 -5.30 -3.92 -547.555603 3 1 iter: 12 13:06:59 -5.54 -3.62 -547.551165 2 1 iter: 13 13:07:54 -5.97 -3.55 -547.553202 3 1 iter: 14 13:08:50 -6.30 -4.07 -547.552612 2 1 iter: 15 13:09:45 -6.11 -4.03 -547.553367 2 1 iter: 16 13:10:41 -6.28 -4.26 -547.553101 2 1 iter: 17 13:11:36 -6.62 -4.35 -547.553285 2 1 iter: 18 13:12:32 -6.72 -4.27 -547.552481 2 1 iter: 19 13:13:28 -6.60 -4.13 -547.553887 2 1 iter: 20 13:14:23 -6.59 -4.23 -547.552869 2 1 iter: 21 13:15:18 -6.93 -4.48 -547.553376 2 1 iter: 22 13:16:14 -7.07 -4.64 -547.553098 2 1 iter: 23 13:17:09 -7.57 -4.85 -547.553209 2 1 Converged after 23 iterations. Dipole moment: (-59.295450, -60.823293, -0.445984) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.926807 Potential: -604.170082 External: +0.000000 XC: -404.994746 Entropy (-ST): -1.678098 Local: +25.523860 -------------------------- Free energy: -548.392258 Extrapolated: -547.553209 Dipole-layer corrected work functions: 5.685423, 7.038500 eV Fermi level: -6.36196 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.46419 0.49028 0 338 -6.39543 0.38860 0 339 -6.34099 0.29851 0 340 -6.32692 0.27552 1 337 -6.44467 0.46383 1 338 -6.40005 0.39606 1 339 -6.39489 0.38772 1 340 -6.35855 0.32764 No gap Forces in eV/Ang: 0 O -0.00230 0.01531 -0.34552 1 O -0.00036 -0.00119 0.50281 2 O -0.46155 -0.00095 -0.66521 3 O 0.46482 0.00069 -0.66540 4 O -0.00215 -0.01407 -0.01844 5 O 0.00657 0.04283 0.23823 6 O 0.01056 0.01195 -0.07172 7 O -0.01181 0.01003 -0.07578 8 O 0.02818 0.07226 -0.00387 9 O 0.00307 -0.00555 -0.01597 10 O 0.00013 -0.01978 0.01766 11 O -0.01324 -0.01730 0.02704 12 O 0.01653 0.08592 0.11837 13 O 0.07587 0.02085 0.01937 14 O 0.00272 -0.00817 -0.35089 15 O 0.00148 -0.00088 0.48795 16 O -0.45344 -0.00392 -0.65949 17 O 0.45433 -0.00449 -0.65862 18 O -0.00050 -0.00874 -0.02687 19 O -0.00422 -0.10083 0.31923 20 O -0.04112 -0.00824 -0.03388 21 O 0.03966 -0.00976 -0.04173 22 O 0.01183 0.02939 -0.02197 23 O 0.00287 0.00933 -0.04543 24 O -0.00611 -0.04036 0.00218 25 O 0.00204 -0.03950 -0.00344 26 O -0.05399 0.07952 0.10225 27 O 0.06730 0.00360 0.04815 28 O -0.02795 0.00814 -0.01736 29 O 0.00163 -0.02121 -0.40410 30 O 0.00047 0.00343 0.55123 31 O -0.45584 0.00693 -0.66068 32 O 0.45564 0.00694 -0.66043 33 O 0.00186 -0.01014 -0.02255 34 O -0.00330 -0.01006 0.44719 35 O -0.04237 0.00505 -0.02976 36 O 0.04111 0.00740 -0.03131 37 O -0.00635 -0.00993 0.10519 38 O 0.00097 -0.00096 -0.02782 39 O -0.03697 0.00080 0.02508 40 O 0.06825 0.00226 0.07277 41 O 0.00216 0.08983 0.02871 42 O 0.13115 0.01480 0.03085 43 O -0.12480 0.00412 0.02801 44 O 0.00007 0.00970 1.43552 45 O 0.00068 -0.00891 1.43424 46 O 0.00067 -0.00241 1.39776 47 Ru 0.00015 -0.00267 1.64706 48 Ru -0.00392 -0.00385 -2.40035 49 Ru 0.00243 0.05406 0.33499 50 Ru 0.00276 0.03489 -0.33208 51 Ru -0.00333 0.02786 -0.04390 52 Ru -0.00640 -0.00007 -0.01869 53 Ru 0.00271 -0.00291 -0.01687 54 Ru 0.01546 -0.20962 -0.16946 55 Ru -0.00094 0.00774 1.65422 56 Ru -0.00245 0.06289 -2.37333 57 Ru -0.00365 -0.04856 0.36924 58 Ru 0.00157 0.13830 -0.29766 59 Ru 0.00236 -0.00022 -0.03328 60 Ru -0.00640 -0.01957 -0.01677 61 Ru 0.02089 0.06037 0.01782 62 Ru 0.00013 0.00012 1.66722 63 Ru -0.00065 -0.06005 -2.37520 64 Ru -0.00218 0.00475 0.37916 65 Ru -0.00281 -0.10660 -0.31726 66 Ru 0.00485 -0.02046 0.00144 67 Ru 0.00211 -0.02499 -0.07409 68 O 0.00720 -0.01204 0.01278 69 O -0.01149 -0.07076 0.04074 70 O 0.01508 -0.00957 0.00459 71 O -0.02005 0.01933 -0.01194 72 Ti 0.02196 -0.04973 0.00589 73 Ti -0.02960 0.13153 -0.00499 74 Ti 0.00971 0.11889 -0.01496 75 H -0.11316 -0.02151 0.00553 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195830 0.002042 20.166689 ( 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 -0.004659 0.019740 23.353934 ( 0.0000, 0.0000, 0.0000) 9 O 3.197980 0.002668 22.742926 ( 0.0000, 0.0000, 0.0000) 10 O 1.251919 1.554181 21.395563 ( 0.0000, 0.0000, 0.0000) 11 O 5.136528 1.554237 21.395387 ( 0.0000, 0.0000, 0.0000) 12 O -0.003358 0.062925 25.888811 ( 0.0000, 0.0000, 0.0000) 13 O 4.440225 1.546677 24.667713 ( 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 3.194942 3.115598 20.167734 ( 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 -0.005823 2.978271 23.332214 ( 0.0000, 0.0000, 0.0000) 23 O 3.196327 3.104949 22.763980 ( 0.0000, 0.0000, 0.0000) 24 O 1.228757 4.673303 21.431628 ( 0.0000, 0.0000, 0.0000) 25 O 5.160958 4.673222 21.430154 ( 0.0000, 0.0000, 0.0000) 26 O 0.012876 3.089880 25.948661 ( 0.0000, 0.0000, 0.0000) 27 O 4.463854 4.613341 24.718843 ( 0.0000, 0.0000, 0.0000) 28 O 1.938468 4.627213 24.722385 ( 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 3.195102 6.219563 20.186073 ( 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 0.000757 6.199940 23.402432 ( 0.0000, 0.0000, 0.0000) 38 O 3.196742 6.222696 22.555648 ( 0.0000, 0.0000, 0.0000) 39 O 1.229449 7.779372 21.411068 ( 0.0000, 0.0000, 0.0000) 40 O 5.160219 7.776294 21.405174 ( 0.0000, 0.0000, 0.0000) 41 O 0.000008 6.257217 25.961160 ( 0.0000, 0.0000, 0.0000) 42 O 4.420301 7.804894 24.742205 ( 0.0000, 0.0000, 0.0000) 43 O 1.970814 7.806516 24.742168 ( 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 -0.004756 0.014361 21.418615 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192870 1.554595 21.473841 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194911 -0.025398 24.958745 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000465 1.533765 24.586905 ( 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 -0.004429 3.109179 21.435146 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193823 4.651938 21.465503 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205152 3.115042 24.868543 ( 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 -0.002687 6.223591 21.434924 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193850 7.793602 21.468792 ( 0.0000, 0.0000, 0.0000) 68 O 3.188335 6.184325 26.809945 ( 0.0000, 0.0000, 0.0000) 69 O 3.157279 3.006173 26.558888 ( 0.0000, 0.0000, 0.0000) 70 O 3.183718 0.134522 26.628756 ( 0.0000, 0.0000, 0.0000) 71 O 1.957757 1.530822 24.647755 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196739 6.191499 25.168742 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005462 4.863190 24.824335 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002402 7.841052 24.928718 ( 0.0000, 0.0000, 0.0000) 75 H 0.671377 2.976934 26.661480 ( 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 13:19:16 -2.08 +inf -547.658446 3 1 iter: 2 13:20:12 -2.26 -2.54 -558.117952 3 1 iter: 3 13:21:07 -2.51 -1.62 -547.606183 3 1 iter: 4 13:22:03 -3.28 -2.84 -547.575589 3 1 iter: 5 13:22:59 -3.75 -3.11 -547.566180 3 1 iter: 6 13:23:54 -4.05 -3.33 -547.560544 3 1 iter: 7 13:24:50 -4.45 -3.41 -547.564179 3 1 iter: 8 13:25:45 -4.70 -3.40 -547.563411 3 1 iter: 9 13:26:41 -4.77 -3.38 -547.559071 2 1 iter: 10 13:27:37 -5.14 -3.33 -547.561122 2 1 iter: 11 13:28:32 -5.17 -3.68 -547.558844 3 1 iter: 12 13:29:28 -5.06 -3.66 -547.560216 2 1 iter: 13 13:30:23 -5.39 -3.99 -547.560139 2 1 iter: 14 13:31:19 -5.95 -3.97 -547.560298 2 1 iter: 15 13:32:14 -6.43 -4.12 -547.559860 2 1 iter: 16 13:33:10 -6.49 -4.04 -547.561491 2 1 iter: 17 13:34:05 -6.57 -3.97 -547.560310 2 1 iter: 18 13:35:00 -6.46 -4.30 -547.560954 2 1 iter: 19 13:35:56 -6.58 -4.20 -547.560552 2 1 iter: 20 13:36:52 -6.69 -4.49 -547.560765 2 1 iter: 21 13:37:47 -6.81 -4.27 -547.560597 2 1 iter: 22 13:38:42 -6.97 -4.61 -547.560852 2 1 iter: 23 13:39:38 -7.20 -4.42 -547.560301 2 1 iter: 24 13:40:33 -7.58 -4.76 -547.560525 2 1 Converged after 24 iterations. Dipole moment: (-59.995011, -61.276280, -0.447727) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.725588 Potential: -604.018849 External: +0.000000 XC: -404.949927 Entropy (-ST): -1.677155 Local: +25.521241 -------------------------- Free energy: -548.399102 Extrapolated: -547.560525 Dipole-layer corrected work functions: 5.685482, 7.043847 eV Fermi level: -6.36466 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.46732 0.49083 0 338 -6.39903 0.39005 0 339 -6.34183 0.29543 0 340 -6.32848 0.27367 1 337 -6.44587 0.46170 1 338 -6.40399 0.39805 1 339 -6.39870 0.38951 1 340 -6.36164 0.32829 No gap Forces in eV/Ang: 0 O -0.00239 0.01710 -0.34789 1 O -0.00033 -0.00315 0.50112 2 O -0.46176 -0.00053 -0.66584 3 O 0.46510 0.00114 -0.66605 4 O -0.00066 -0.01934 -0.02282 5 O 0.00475 0.05140 0.24944 6 O 0.00911 0.01017 -0.07186 7 O -0.01065 0.00813 -0.07652 8 O 0.03116 -0.01547 -0.09236 9 O 0.00310 -0.01393 -0.05127 10 O 0.00138 -0.01401 0.01908 11 O -0.02189 -0.01308 0.02565 12 O 0.02753 0.03577 0.04412 13 O 0.07851 0.01040 -0.00315 14 O 0.00260 -0.01506 -0.35266 15 O 0.00154 -0.00096 0.48722 16 O -0.45281 -0.00376 -0.66054 17 O 0.45372 -0.00436 -0.65964 18 O 0.00010 -0.01577 -0.03116 19 O -0.00530 -0.11304 0.31734 20 O -0.03851 -0.00865 -0.03491 21 O 0.03670 -0.01010 -0.04330 22 O 0.01124 0.00362 -0.04854 23 O 0.00558 0.00101 -0.07248 24 O -0.00349 -0.04358 0.00182 25 O -0.00079 -0.03767 -0.00490 26 O -0.06498 0.06735 0.09077 27 O 0.01346 0.01658 0.06639 28 O 0.02825 0.00808 -0.01590 29 O 0.00155 -0.01764 -0.40605 30 O 0.00032 0.00459 0.55125 31 O -0.45557 0.00640 -0.66123 32 O 0.45544 0.00642 -0.66096 33 O 0.00229 -0.00984 -0.02962 34 O -0.00385 -0.01976 0.43812 35 O -0.04472 0.00627 -0.02735 36 O 0.04344 0.00840 -0.02928 37 O -0.00921 -0.01355 0.08380 38 O 0.00255 0.00447 -0.04928 39 O -0.03854 -0.00509 0.07945 40 O 0.05415 0.00888 0.12908 41 O 0.00225 0.06251 0.05195 42 O 0.12110 0.03731 0.03151 43 O -0.10693 0.01743 0.03409 44 O 0.00006 0.00930 1.43333 45 O 0.00077 -0.00886 1.43509 46 O 0.00069 -0.00242 1.39745 47 Ru 0.00010 -0.00293 1.64856 48 Ru -0.00408 -0.00649 -2.40073 49 Ru 0.00219 0.06032 0.34332 50 Ru 0.00366 0.03080 -0.31934 51 Ru 0.00278 0.01605 -0.09555 52 Ru -0.00587 -0.00593 -0.01124 53 Ru 0.01084 0.00098 -0.02929 54 Ru 0.01271 -0.08578 0.01503 55 Ru -0.00102 0.00789 1.65387 56 Ru -0.00264 0.06383 -2.37521 57 Ru -0.00367 -0.04340 0.36159 58 Ru 0.00245 0.14779 -0.30118 59 Ru 0.00033 -0.01575 -0.02377 60 Ru -0.00604 -0.02487 -0.01621 61 Ru 0.00468 0.09924 0.05623 62 Ru 0.00004 0.00045 1.66639 63 Ru -0.00065 -0.05770 -2.37365 64 Ru -0.00180 -0.00495 0.37489 65 Ru -0.00220 -0.10772 -0.30900 66 Ru 0.00658 -0.01024 -0.00174 67 Ru 0.00761 -0.00752 -0.05351 68 O 0.00086 -0.03249 -0.00429 69 O -0.00627 -0.04251 0.02940 70 O 0.01143 -0.02875 -0.01622 71 O -0.03463 0.03446 -0.00483 72 Ti 0.01736 -0.01085 0.00525 73 Ti -0.01577 0.03362 -0.00239 74 Ti 0.00918 0.04820 0.07890 75 H -0.13156 -0.00687 -0.02080 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195751 0.001817 20.166703 ( 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 -0.003761 0.020452 23.355145 ( 0.0000, 0.0000, 0.0000) 9 O 3.198148 0.002329 22.740950 ( 0.0000, 0.0000, 0.0000) 10 O 1.251751 1.553491 21.396476 ( 0.0000, 0.0000, 0.0000) 11 O 5.136137 1.553650 21.396661 ( 0.0000, 0.0000, 0.0000) 12 O -0.002655 0.066298 25.895714 ( 0.0000, 0.0000, 0.0000) 13 O 4.442464 1.546652 24.668081 ( 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 3.194892 3.115180 20.166874 ( 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 -0.005222 2.978731 23.331247 ( 0.0000, 0.0000, 0.0000) 23 O 3.196309 3.104943 22.763854 ( 0.0000, 0.0000, 0.0000) 24 O 1.228857 4.672255 21.431188 ( 0.0000, 0.0000, 0.0000) 25 O 5.160689 4.672235 21.429586 ( 0.0000, 0.0000, 0.0000) 26 O 0.012653 3.091980 25.949147 ( 0.0000, 0.0000, 0.0000) 27 O 4.465769 4.613211 24.720038 ( 0.0000, 0.0000, 0.0000) 28 O 1.938351 4.627337 24.722426 ( 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 3.195129 6.219077 20.185587 ( 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 0.001173 6.197899 23.402020 ( 0.0000, 0.0000, 0.0000) 38 O 3.196741 6.222325 22.554999 ( 0.0000, 0.0000, 0.0000) 39 O 1.228680 7.779186 21.411211 ( 0.0000, 0.0000, 0.0000) 40 O 5.161463 7.776141 21.406396 ( 0.0000, 0.0000, 0.0000) 41 O 0.000082 6.262127 25.960990 ( 0.0000, 0.0000, 0.0000) 42 O 4.422522 7.804587 24.742076 ( 0.0000, 0.0000, 0.0000) 43 O 1.969206 7.806139 24.742501 ( 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 -0.004830 0.014555 21.417786 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192623 1.554896 21.473569 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195278 -0.026368 24.958947 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001210 1.532679 24.584642 ( 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 -0.004464 3.109072 21.434649 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193618 4.651179 21.465253 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206007 3.116062 24.868749 ( 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 -0.002536 6.222825 21.435011 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193930 7.792615 21.467197 ( 0.0000, 0.0000, 0.0000) 68 O 3.188669 6.184130 26.810793 ( 0.0000, 0.0000, 0.0000) 69 O 3.156861 3.003103 26.558565 ( 0.0000, 0.0000, 0.0000) 70 O 3.184316 0.134510 26.628961 ( 0.0000, 0.0000, 0.0000) 71 O 1.957504 1.530268 24.647164 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197515 6.189376 25.169727 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005573 4.868336 24.825029 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002172 7.849271 24.931556 ( 0.0000, 0.0000, 0.0000) 75 H 0.665483 2.974055 26.664518 ( 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 13:42:40 -3.04 +inf -547.612333 3 1 iter: 2 13:43:35 -2.61 -2.66 -553.867280 3 1 iter: 3 13:44:31 -2.80 -1.73 -547.577874 3 1 iter: 4 13:45:26 -3.71 -3.10 -547.575189 3 1 iter: 5 13:46:22 -4.14 -3.27 -547.568140 3 1 iter: 6 13:47:17 -4.59 -3.46 -547.566272 3 1 iter: 7 13:48:13 -4.89 -3.73 -547.563710 3 1 iter: 8 13:49:08 -5.45 -3.85 -547.566913 2 1 iter: 9 13:50:04 -5.38 -3.61 -547.562884 2 1 iter: 10 13:50:59 -5.76 -3.76 -547.563286 2 1 iter: 11 13:51:55 -5.84 -3.97 -547.564321 2 1 iter: 12 13:52:50 -5.87 -4.05 -547.564374 2 1 iter: 13 13:53:45 -6.37 -4.27 -547.563673 2 1 iter: 14 13:54:41 -6.74 -4.54 -547.564204 2 1 iter: 15 13:55:36 -7.06 -4.36 -547.563820 2 1 iter: 16 13:56:32 -7.41 -4.73 -547.563870 2 1 Converged after 16 iterations. Dipole moment: (-60.183182, -61.391435, -0.448723) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.829860 Potential: -604.122014 External: +0.000000 XC: -404.958236 Entropy (-ST): -1.677158 Local: +25.525100 -------------------------- Free energy: -548.402449 Extrapolated: -547.563870 Dipole-layer corrected work functions: 5.685352, 7.046739 eV Fermi level: -6.36605 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.46882 0.49098 0 338 -6.40021 0.38972 0 339 -6.34296 0.29503 0 340 -6.32966 0.27335 1 337 -6.44709 0.46147 1 338 -6.40574 0.39864 1 339 -6.40035 0.38996 1 340 -6.36302 0.32828 No gap Forces in eV/Ang: 0 O -0.00244 0.01693 -0.34853 1 O -0.00029 -0.00344 0.49920 2 O -0.46282 -0.00039 -0.66501 3 O 0.46614 0.00128 -0.66523 4 O 0.00134 -0.01954 -0.02486 5 O 0.00289 0.05519 0.24134 6 O 0.00917 0.00888 -0.07174 7 O -0.01067 0.00696 -0.07680 8 O 0.02369 -0.04848 -0.11692 9 O 0.00414 -0.02016 -0.05537 10 O 0.00520 -0.00798 0.00713 11 O -0.02165 -0.00865 0.01255 12 O 0.02488 0.02658 0.03004 13 O 0.04852 0.00887 -0.00837 14 O 0.00257 -0.01641 -0.35307 15 O 0.00151 -0.00132 0.48663 16 O -0.45355 -0.00390 -0.65986 17 O 0.45446 -0.00451 -0.65899 18 O 0.00037 -0.01974 -0.02424 19 O -0.00581 -0.11996 0.31294 20 O -0.03828 -0.00884 -0.03602 21 O 0.03640 -0.01016 -0.04436 22 O 0.00982 -0.01591 -0.02947 23 O 0.00855 -0.00475 -0.06050 24 O 0.00287 -0.03693 -0.00833 25 O -0.00631 -0.02888 -0.01293 26 O -0.09812 0.05803 -0.00266 27 O -0.01843 0.02225 0.06800 28 O 0.05141 0.00810 -0.00620 29 O 0.00151 -0.01650 -0.40607 30 O 0.00024 0.00470 0.54979 31 O -0.45650 0.00640 -0.66040 32 O 0.45641 0.00646 -0.66013 33 O 0.00213 -0.00802 -0.02786 34 O -0.00418 -0.02280 0.43928 35 O -0.04542 0.00704 -0.02675 36 O 0.04424 0.00889 -0.02942 37 O -0.01036 0.00497 0.05875 38 O 0.00445 0.00476 -0.04679 39 O -0.02674 -0.00847 0.07843 40 O 0.02897 0.00450 0.11631 41 O 0.00352 0.05745 0.05393 42 O 0.07151 0.03789 0.03451 43 O -0.05523 0.01859 0.03796 44 O 0.00005 0.00955 1.43154 45 O 0.00078 -0.00908 1.43448 46 O 0.00072 -0.00244 1.39633 47 Ru 0.00008 -0.00288 1.65081 48 Ru -0.00408 -0.00730 -2.40220 49 Ru 0.00236 0.06283 0.33971 50 Ru 0.00381 0.03232 -0.32074 51 Ru 0.00261 -0.00052 -0.07083 52 Ru -0.00439 0.00181 -0.00923 53 Ru 0.01624 0.01351 -0.03297 54 Ru 0.01371 0.03206 0.09558 55 Ru -0.00102 0.00776 1.65556 56 Ru -0.00267 0.06413 -2.37664 57 Ru -0.00342 -0.04245 0.35283 58 Ru 0.00247 0.14999 -0.30462 59 Ru -0.00386 -0.02846 -0.01689 60 Ru -0.00282 -0.02368 -0.02163 61 Ru -0.00514 0.07019 0.04879 62 Ru 0.00003 0.00054 1.66784 63 Ru -0.00068 -0.05687 -2.37377 64 Ru -0.00152 -0.00855 0.36795 65 Ru -0.00217 -0.11056 -0.31217 66 Ru 0.00359 -0.00313 0.00936 67 Ru 0.01021 -0.00571 -0.02677 68 O -0.00146 -0.03499 -0.01036 69 O -0.00378 -0.03295 0.01909 70 O 0.01041 -0.03693 -0.02899 71 O -0.01091 0.03529 0.00111 72 Ti 0.01222 0.02888 -0.00017 73 Ti 0.00390 -0.01988 0.02538 74 Ti 0.00815 0.02025 0.08691 75 H -0.09352 -0.00567 0.02049 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195684 0.000991 20.166056 ( 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 -0.001967 0.020815 23.354237 ( 0.0000, 0.0000, 0.0000) 9 O 3.198497 0.001320 22.736883 ( 0.0000, 0.0000, 0.0000) 10 O 1.251737 1.552296 21.397775 ( 0.0000, 0.0000, 0.0000) 11 O 5.135008 1.552581 21.398592 ( 0.0000, 0.0000, 0.0000) 12 O -0.001070 0.072253 25.906462 ( 0.0000, 0.0000, 0.0000) 13 O 4.446469 1.547057 24.668576 ( 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 3.194834 3.114099 20.165123 ( 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 -0.004141 2.978974 23.329511 ( 0.0000, 0.0000, 0.0000) 23 O 3.196510 3.104800 22.762201 ( 0.0000, 0.0000, 0.0000) 24 O 1.229096 4.669859 21.430305 ( 0.0000, 0.0000, 0.0000) 25 O 5.160138 4.670131 21.428421 ( 0.0000, 0.0000, 0.0000) 26 O 0.009822 3.096184 25.949114 ( 0.0000, 0.0000, 0.0000) 27 O 4.468058 4.613729 24.723354 ( 0.0000, 0.0000, 0.0000) 28 O 1.939330 4.627807 24.722186 ( 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 3.195224 6.218208 20.184206 ( 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 0.001442 6.195365 23.402911 ( 0.0000, 0.0000, 0.0000) 38 O 3.196862 6.221936 22.552940 ( 0.0000, 0.0000, 0.0000) 39 O 1.226983 7.778734 21.413299 ( 0.0000, 0.0000, 0.0000) 40 O 5.163831 7.776015 21.410850 ( 0.0000, 0.0000, 0.0000) 41 O 0.000276 6.269981 25.961995 ( 0.0000, 0.0000, 0.0000) 42 O 4.427269 7.805116 24.742859 ( 0.0000, 0.0000, 0.0000) 43 O 1.965712 7.806096 24.743999 ( 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 -0.004888 0.014810 21.415433 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192181 1.555403 21.472907 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196214 -0.027228 24.958279 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002581 1.531846 24.583322 ( 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 -0.004632 3.108102 21.433397 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193290 4.649548 21.464241 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207090 3.118835 24.870045 ( 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 -0.002261 6.221643 21.435696 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194315 7.791051 21.464311 ( 0.0000, 0.0000, 0.0000) 68 O 3.189094 6.182977 26.811728 ( 0.0000, 0.0000, 0.0000) 69 O 3.156262 2.997954 26.559018 ( 0.0000, 0.0000, 0.0000) 70 O 3.185417 0.133531 26.628524 ( 0.0000, 0.0000, 0.0000) 71 O 1.957194 1.530571 24.646533 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198929 6.187450 25.171023 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005813 4.874615 24.827353 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001664 7.860566 24.936843 ( 0.0000, 0.0000, 0.0000) 75 H 0.654945 2.970151 26.669035 ( 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 13:58:39 -2.67 +inf -547.611743 3 1 iter: 2 13:59:35 -2.59 -2.70 -553.001406 3 1 iter: 3 14:00:30 -2.78 -1.76 -547.590229 2 1 iter: 4 14:01:26 -3.51 -2.98 -547.583163 3 1 iter: 5 14:02:21 -4.31 -3.07 -547.576937 3 1 iter: 6 14:03:17 -4.59 -3.31 -547.571868 3 1 iter: 7 14:04:12 -4.77 -3.53 -547.568236 2 1 iter: 8 14:05:08 -5.31 -3.63 -547.573401 2 1 iter: 9 14:06:03 -5.21 -3.44 -547.567220 2 1 iter: 10 14:06:59 -5.39 -3.54 -547.567505 2 1 iter: 11 14:07:54 -5.38 -3.77 -547.571071 2 1 iter: 12 14:08:50 -5.71 -3.68 -547.569219 3 1 iter: 13 14:09:45 -5.96 -3.98 -547.568493 2 1 iter: 14 14:10:41 -6.44 -4.15 -547.568950 2 1 iter: 15 14:11:37 -6.77 -4.23 -547.568741 2 1 iter: 16 14:12:32 -6.82 -4.40 -547.568357 2 1 iter: 17 14:13:27 -7.30 -4.49 -547.569004 2 1 iter: 18 14:14:23 -7.05 -4.31 -547.568387 2 1 iter: 19 14:15:19 -7.25 -4.67 -547.568379 2 1 iter: 20 14:16:14 -7.43 -4.53 -547.568549 2 1 Converged after 20 iterations. Dipole moment: (-60.404531, -61.479952, -0.448926) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.798751 Potential: -604.112630 External: +0.000000 XC: -404.943118 Entropy (-ST): -1.677263 Local: +25.527079 -------------------------- Free energy: -548.407180 Extrapolated: -547.568549 Dipole-layer corrected work functions: 5.685330, 7.047332 eV Fermi level: -6.36633 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.46935 0.49131 0 338 -6.39973 0.38848 0 339 -6.34317 0.29490 0 340 -6.32959 0.27277 1 337 -6.44735 0.46143 1 338 -6.40669 0.39971 1 339 -6.40093 0.39044 1 340 -6.36338 0.32841 No gap Forces in eV/Ang: 0 O -0.00243 0.01628 -0.34841 1 O -0.00020 -0.00431 0.49759 2 O -0.46234 -0.00034 -0.66541 3 O 0.46556 0.00129 -0.66562 4 O 0.00318 -0.01854 -0.00951 5 O 0.00112 0.05587 0.23203 6 O 0.00991 0.00735 -0.07243 7 O -0.01148 0.00520 -0.07751 8 O 0.01316 -0.04678 -0.07266 9 O 0.00167 -0.02110 -0.04739 10 O 0.01154 -0.00454 -0.01462 11 O -0.01319 -0.00673 -0.01303 12 O 0.01865 -0.00919 -0.04160 13 O -0.00401 0.00684 -0.01073 14 O 0.00249 -0.01695 -0.35205 15 O 0.00143 -0.00170 0.48625 16 O -0.45300 -0.00385 -0.66027 17 O 0.45392 -0.00447 -0.65947 18 O 0.00119 -0.01821 -0.01266 19 O -0.00676 -0.12867 0.30413 20 O -0.03697 -0.00949 -0.03675 21 O 0.03513 -0.01041 -0.04483 22 O 0.00535 -0.03922 -0.00404 23 O 0.01177 -0.00501 -0.01830 24 O 0.00049 -0.01938 -0.01086 25 O -0.00450 -0.01099 -0.01564 26 O -0.10836 0.03755 -0.03466 27 O -0.05034 0.03396 0.05891 28 O 0.06350 0.02286 0.00196 29 O 0.00131 -0.01603 -0.40437 30 O 0.00015 0.00519 0.54788 31 O -0.45584 0.00629 -0.66060 32 O 0.45580 0.00641 -0.66031 33 O -0.00026 -0.00398 -0.01652 34 O -0.00445 -0.02299 0.44750 35 O -0.04574 0.00715 -0.02632 36 O 0.04450 0.00881 -0.02946 37 O -0.00905 -0.00812 0.01123 38 O 0.00481 -0.00604 -0.03085 39 O -0.00070 -0.01031 0.04316 40 O -0.01738 -0.00501 0.04677 41 O 0.00565 0.03001 0.05341 42 O -0.00504 0.03177 0.03991 43 O 0.03223 0.02345 0.03673 44 O 0.00004 0.00948 1.43182 45 O 0.00079 -0.00874 1.43650 46 O 0.00074 -0.00240 1.39721 47 Ru 0.00003 -0.00338 1.65091 48 Ru -0.00401 -0.00856 -2.40254 49 Ru 0.00173 0.06530 0.33048 50 Ru 0.00450 0.03598 -0.32864 51 Ru 0.00356 -0.02128 -0.02770 52 Ru -0.00307 -0.00704 -0.00576 53 Ru 0.01357 0.04097 -0.03218 54 Ru 0.00626 0.12505 0.10743 55 Ru -0.00102 0.00816 1.65521 56 Ru -0.00267 0.06541 -2.37804 57 Ru -0.00290 -0.04244 0.33957 58 Ru 0.00236 0.15458 -0.30808 59 Ru -0.00716 -0.03009 0.01373 60 Ru 0.00078 -0.01474 -0.01866 61 Ru 0.00033 0.00274 0.03358 62 Ru -0.00001 0.00059 1.66707 63 Ru -0.00073 -0.05639 -2.37282 64 Ru -0.00139 -0.01305 0.35655 65 Ru -0.00139 -0.11747 -0.31617 66 Ru -0.00060 -0.01199 0.04681 67 Ru 0.00628 0.00461 0.01130 68 O -0.00205 -0.03402 -0.00652 69 O 0.00948 -0.02744 0.00265 70 O 0.00873 -0.03205 -0.03917 71 O 0.02183 0.02697 0.00649 72 Ti 0.00390 0.08145 -0.00857 73 Ti 0.02141 -0.02611 0.04018 74 Ti 0.01231 -0.00404 0.10652 75 H -0.05804 0.00353 0.04194 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195712 0.000085 20.165413 ( 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 -0.000583 0.019648 23.351722 ( 0.0000, 0.0000, 0.0000) 9 O 3.198716 0.000316 22.733638 ( 0.0000, 0.0000, 0.0000) 10 O 1.251940 1.551548 21.398258 ( 0.0000, 0.0000, 0.0000) 11 O 5.134093 1.551853 21.399462 ( 0.0000, 0.0000, 0.0000) 12 O 0.000249 0.074822 25.911062 ( 0.0000, 0.0000, 0.0000) 13 O 4.448997 1.547437 24.668547 ( 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 3.194831 3.113093 20.163790 ( 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 -0.003440 2.978326 23.328380 ( 0.0000, 0.0000, 0.0000) 23 O 3.196891 3.104661 22.760648 ( 0.0000, 0.0000, 0.0000) 24 O 1.229176 4.668023 21.429690 ( 0.0000, 0.0000, 0.0000) 25 O 5.159790 4.668644 21.427518 ( 0.0000, 0.0000, 0.0000) 26 O 0.005776 3.099748 25.950237 ( 0.0000, 0.0000, 0.0000) 27 O 4.468365 4.614739 24.726700 ( 0.0000, 0.0000, 0.0000) 28 O 1.941133 4.628571 24.722130 ( 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 3.195275 6.217641 20.183008 ( 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 0.001343 6.193682 23.404286 ( 0.0000, 0.0000, 0.0000) 38 O 3.197035 6.221633 22.551025 ( 0.0000, 0.0000, 0.0000) 39 O 1.225898 7.778273 21.415692 ( 0.0000, 0.0000, 0.0000) 40 O 5.164980 7.775899 21.414790 ( 0.0000, 0.0000, 0.0000) 41 O 0.000524 6.274765 25.964054 ( 0.0000, 0.0000, 0.0000) 42 O 4.430326 7.806248 24.744297 ( 0.0000, 0.0000, 0.0000) 43 O 1.963936 7.806660 24.745712 ( 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 -0.004831 0.014618 21.412927 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191855 1.555435 21.472379 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197005 -0.026822 24.957065 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003440 1.532708 24.583988 ( 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 -0.004856 3.106998 21.432981 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193097 4.648293 21.463273 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207740 3.120850 24.871457 ( 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 -0.002095 6.220734 21.436840 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194664 7.790338 21.462769 ( 0.0000, 0.0000, 0.0000) 68 O 3.189269 6.181506 26.812056 ( 0.0000, 0.0000, 0.0000) 69 O 3.156061 2.994582 26.559520 ( 0.0000, 0.0000, 0.0000) 70 O 3.186211 0.132237 26.627436 ( 0.0000, 0.0000, 0.0000) 71 O 1.957138 1.531438 24.646279 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.199804 6.188121 25.171482 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006181 4.878559 24.828469 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001088 7.866639 24.942264 ( 0.0000, 0.0000, 0.0000) 75 H 0.647801 2.968126 26.672184 ( 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 14:18:20 -3.00 +inf -547.590641 3 1 iter: 2 14:19:16 -2.85 -2.82 -550.780651 3 1 iter: 3 14:20:12 -3.04 -1.88 -547.577355 2 1 iter: 4 14:21:07 -3.88 -3.35 -547.576994 3 1 iter: 5 14:22:03 -4.50 -3.39 -547.575964 3 1 iter: 6 14:22:58 -4.83 -3.54 -547.573306 3 1 iter: 7 14:23:53 -5.08 -3.70 -547.571675 2 1 iter: 8 14:24:49 -5.55 -3.83 -547.573356 2 1 iter: 9 14:25:45 -5.49 -3.72 -547.570261 2 1 iter: 10 14:26:40 -5.79 -3.66 -547.571816 2 1 iter: 11 14:27:35 -5.79 -4.03 -547.572501 3 1 iter: 12 14:28:31 -6.10 -4.01 -547.570887 3 1 iter: 13 14:29:26 -6.36 -4.09 -547.571680 2 1 iter: 14 14:30:22 -6.57 -4.46 -547.571618 2 1 iter: 15 14:31:17 -6.84 -4.54 -547.571305 2 1 iter: 16 14:32:12 -7.03 -4.35 -547.571936 2 1 iter: 17 14:33:08 -7.22 -4.36 -547.571653 2 1 iter: 18 14:34:03 -7.36 -4.70 -547.571430 2 1 iter: 19 14:34:59 -7.56 -4.68 -547.571810 2 1 Converged after 19 iterations. Dipole moment: (-60.460744, -61.328885, -0.448567) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.947598 Potential: -604.246377 External: +0.000000 XC: -404.962036 Entropy (-ST): -1.676440 Local: +25.527226 -------------------------- Free energy: -548.410031 Extrapolated: -547.571810 Dipole-layer corrected work functions: 5.684928, 7.045842 eV Fermi level: -6.36539 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.46867 0.49164 0 338 -6.39805 0.38729 0 339 -6.34246 0.29530 0 340 -6.32839 0.27236 1 337 -6.44668 0.46182 1 338 -6.40552 0.39935 1 339 -6.39977 0.39009 1 340 -6.36257 0.32864 No gap Forces in eV/Ang: 0 O -0.00249 0.01547 -0.34808 1 O -0.00018 -0.00419 0.49608 2 O -0.46206 -0.00043 -0.66529 3 O 0.46519 0.00116 -0.66551 4 O 0.00395 -0.01376 0.00211 5 O -0.00046 0.05343 0.22079 6 O 0.01103 0.00579 -0.07292 7 O -0.01244 0.00356 -0.07797 8 O 0.00496 -0.00521 0.00940 9 O 0.00009 -0.01105 -0.01621 10 O 0.01159 -0.00619 -0.03310 11 O -0.00004 -0.00941 -0.03302 12 O 0.02138 0.02923 -0.02541 13 O -0.04820 0.00756 -0.01038 14 O 0.00251 -0.01614 -0.35133 15 O 0.00134 -0.00246 0.48519 16 O -0.45281 -0.00409 -0.66014 17 O 0.45375 -0.00472 -0.65940 18 O 0.00234 -0.01281 -0.00002 19 O -0.00775 -0.13673 0.30303 20 O -0.03646 -0.01004 -0.03795 21 O 0.03468 -0.01069 -0.04576 22 O 0.00280 -0.03612 0.02393 23 O 0.01280 -0.00818 0.01998 24 O -0.00230 -0.00773 -0.01244 25 O -0.00350 -0.00128 -0.01690 26 O -0.06126 0.00905 -0.04747 27 O -0.04277 0.03432 0.03797 28 O 0.04022 0.02907 0.00671 29 O 0.00114 -0.01735 -0.40322 30 O 0.00010 0.00549 0.54568 31 O -0.45555 0.00662 -0.66035 32 O 0.45555 0.00678 -0.66006 33 O -0.00217 0.00114 -0.00460 34 O -0.00482 -0.02123 0.45966 35 O -0.04527 0.00734 -0.02599 36 O 0.04403 0.00889 -0.02979 37 O -0.00672 -0.01531 -0.01642 38 O 0.00365 -0.01290 -0.01253 39 O 0.01659 -0.01473 0.00905 40 O -0.03536 -0.01449 -0.01097 41 O 0.01099 -0.01067 0.05091 42 O -0.05447 0.02921 0.03294 43 O 0.08713 0.02547 0.02476 44 O 0.00004 0.00994 1.43277 45 O 0.00078 -0.00894 1.43861 46 O 0.00075 -0.00226 1.39861 47 Ru -0.00002 -0.00322 1.65088 48 Ru -0.00391 -0.00948 -2.40198 49 Ru 0.00163 0.06635 0.32331 50 Ru 0.00479 0.04036 -0.33593 51 Ru 0.00069 -0.02581 0.02480 52 Ru -0.00037 -0.00559 -0.00881 53 Ru 0.01207 0.05207 -0.02860 54 Ru 0.00380 0.13219 0.05359 55 Ru -0.00101 0.00804 1.65509 56 Ru -0.00266 0.06594 -2.37748 57 Ru -0.00246 -0.04443 0.32914 58 Ru 0.00227 0.15711 -0.30904 59 Ru -0.00772 -0.02623 0.02329 60 Ru 0.00300 -0.00696 -0.01791 61 Ru 0.00379 -0.03693 0.01615 62 Ru -0.00004 0.00054 1.66678 63 Ru -0.00079 -0.05571 -2.37112 64 Ru -0.00127 -0.01526 0.34858 65 Ru -0.00098 -0.12233 -0.31915 66 Ru -0.00548 -0.01501 0.05677 67 Ru 0.00030 -0.00306 0.02427 68 O -0.00313 -0.02233 -0.00326 69 O 0.01320 -0.03157 0.00532 70 O 0.00757 -0.01837 -0.03128 71 O 0.04293 0.02621 0.01147 72 Ti -0.00088 0.10783 -0.00648 73 Ti 0.02989 -0.01866 0.06928 74 Ti 0.01416 -0.01594 0.07262 75 H -0.05838 0.01694 0.03446 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195757 -0.000999 20.165151 ( 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 0.001124 0.019774 23.351691 ( 0.0000, 0.0000, 0.0000) 9 O 3.199016 -0.000935 22.729244 ( 0.0000, 0.0000, 0.0000) 10 O 1.252247 1.550279 21.398507 ( 0.0000, 0.0000, 0.0000) 11 O 5.133135 1.550610 21.400283 ( 0.0000, 0.0000, 0.0000) 12 O 0.002224 0.080786 25.919713 ( 0.0000, 0.0000, 0.0000) 13 O 4.451004 1.547828 24.668677 ( 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 3.194838 3.111764 20.162238 ( 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 -0.002362 2.977378 23.327235 ( 0.0000, 0.0000, 0.0000) 23 O 3.197418 3.104318 22.760144 ( 0.0000, 0.0000, 0.0000) 24 O 1.229339 4.665792 21.428484 ( 0.0000, 0.0000, 0.0000) 25 O 5.159168 4.666850 21.425928 ( 0.0000, 0.0000, 0.0000) 26 O 0.002190 3.103802 25.948793 ( 0.0000, 0.0000, 0.0000) 27 O 4.468958 4.616137 24.730634 ( 0.0000, 0.0000, 0.0000) 28 O 1.943457 4.629865 24.722254 ( 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 3.195274 6.216859 20.181749 ( 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 0.001535 6.190544 23.403670 ( 0.0000, 0.0000, 0.0000) 38 O 3.197233 6.220743 22.548962 ( 0.0000, 0.0000, 0.0000) 39 O 1.225027 7.777418 21.417306 ( 0.0000, 0.0000, 0.0000) 40 O 5.165782 7.775276 21.417757 ( 0.0000, 0.0000, 0.0000) 41 O 0.000986 6.282337 25.966110 ( 0.0000, 0.0000, 0.0000) 42 O 4.432353 7.807256 24.745755 ( 0.0000, 0.0000, 0.0000) 43 O 1.964097 7.807224 24.747622 ( 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 -0.004839 0.013891 21.411760 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191429 1.555674 21.471682 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198183 -0.026138 24.955772 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004774 1.536776 24.585173 ( 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 -0.005243 3.105401 21.432866 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192889 4.646623 21.462036 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208948 3.121779 24.872740 ( 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 -0.002007 6.219105 21.439376 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194975 7.788921 21.461169 ( 0.0000, 0.0000, 0.0000) 68 O 3.189625 6.179898 26.813058 ( 0.0000, 0.0000, 0.0000) 69 O 3.155952 2.988804 26.559837 ( 0.0000, 0.0000, 0.0000) 70 O 3.187447 0.131001 26.626252 ( 0.0000, 0.0000, 0.0000) 71 O 1.958307 1.532087 24.645949 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.201035 6.189299 25.172499 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007549 4.883850 24.832818 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000200 7.877774 24.950126 ( 0.0000, 0.0000, 0.0000) 75 H 0.635910 2.964661 26.677398 ( 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 14:37:06 -2.63 +inf -547.979502 3 1 iter: 2 14:38:01 -1.78 -2.25 -587.207174 4 1 iter: 3 14:38:57 -2.28 -1.32 -552.086633 4 1 iter: 4 14:39:53 -2.25 -1.82 -547.626165 4 1 iter: 5 14:40:48 -3.10 -2.96 -547.618294 3 1 iter: 6 14:41:44 -3.65 -2.89 -547.600664 3 1 iter: 7 14:42:39 -3.70 -3.11 -547.575820 3 1 iter: 8 14:43:34 -4.53 -3.13 -547.578147 3 1 iter: 9 14:44:30 -4.75 -3.57 -547.579853 3 1 iter: 10 14:45:25 -4.91 -3.45 -547.574875 2 1 iter: 11 14:46:21 -5.22 -3.65 -547.575668 2 1 iter: 12 14:47:17 -5.42 -3.82 -547.576006 2 1 iter: 13 14:48:12 -5.49 -3.88 -547.575257 3 1 iter: 14 14:49:07 -5.59 -4.06 -547.574775 2 1 iter: 15 14:50:03 -6.00 -4.22 -547.575145 2 1 iter: 16 14:50:59 -6.28 -4.32 -547.574504 2 1 iter: 17 14:51:54 -6.73 -4.25 -547.575063 2 1 iter: 18 14:52:50 -6.76 -4.40 -547.574784 2 1 iter: 19 14:53:45 -6.81 -4.43 -547.574865 2 1 iter: 20 14:54:41 -7.00 -4.58 -547.574852 2 1 iter: 21 14:55:36 -7.10 -4.64 -547.575245 2 1 iter: 22 14:56:32 -7.42 -4.58 -547.574980 2 1 Converged after 22 iterations. Dipole moment: (-60.700752, -61.350586, -0.445274) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.049797 Potential: -604.331436 External: +0.000000 XC: -404.978691 Entropy (-ST): -1.676408 Local: +25.523554 -------------------------- Free energy: -548.413184 Extrapolated: -547.574980 Dipole-layer corrected work functions: 5.685521, 7.036442 eV Fermi level: -6.36098 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.46396 0.49125 0 338 -6.39275 0.38584 0 339 -6.33816 0.29547 0 340 -6.32362 0.27178 1 337 -6.44243 0.46205 1 338 -6.40166 0.40022 1 339 -6.39511 0.38968 1 340 -6.35793 0.32824 No gap Forces in eV/Ang: 0 O -0.00257 0.01511 -0.34885 1 O -0.00022 -0.00477 0.49501 2 O -0.46232 -0.00033 -0.66623 3 O 0.46535 0.00122 -0.66647 4 O 0.00405 -0.00853 0.01102 5 O -0.00149 0.04991 0.21985 6 O 0.01165 0.00417 -0.07425 7 O -0.01297 0.00173 -0.07925 8 O -0.00236 0.01932 0.05939 9 O -0.00381 -0.00082 0.02196 10 O 0.00681 -0.00866 -0.04303 11 O 0.01415 -0.01261 -0.04471 12 O 0.02861 0.05184 0.00944 13 O -0.05992 0.00149 -0.01188 14 O 0.00252 -0.01710 -0.35109 15 O 0.00123 -0.00252 0.48424 16 O -0.45302 -0.00411 -0.66104 17 O 0.45400 -0.00474 -0.66036 18 O 0.00448 -0.00433 0.01180 19 O -0.00936 -0.14617 0.30205 20 O -0.03544 -0.01065 -0.03936 21 O 0.03364 -0.01102 -0.04707 22 O 0.00142 -0.02025 0.02401 23 O 0.01257 -0.00862 0.04076 24 O -0.00426 -0.00636 -0.01147 25 O -0.00229 -0.00171 -0.01584 26 O -0.00585 -0.00665 0.00227 27 O -0.02294 0.02362 0.02700 28 O 0.01143 0.02849 0.01427 29 O 0.00088 -0.01829 -0.40251 30 O 0.00004 0.00605 0.54345 31 O -0.45569 0.00653 -0.66101 32 O 0.45575 0.00674 -0.66071 33 O -0.00409 0.00400 0.00172 34 O -0.00516 -0.02268 0.47401 35 O -0.04565 0.00722 -0.02669 36 O 0.04425 0.00871 -0.03094 37 O -0.00686 -0.02265 0.00017 38 O 0.00193 -0.01878 -0.00285 39 O 0.02288 -0.01925 -0.00179 40 O -0.03620 -0.02018 -0.02717 41 O 0.01605 -0.04096 0.06817 42 O -0.05792 0.02790 0.02347 43 O 0.09051 0.02747 0.01105 44 O 0.00004 0.01011 1.42917 45 O 0.00079 -0.00858 1.43675 46 O 0.00076 -0.00233 1.39565 47 Ru -0.00008 -0.00326 1.65207 48 Ru -0.00378 -0.01072 -2.40590 49 Ru 0.00160 0.06694 0.31814 50 Ru 0.00538 0.04430 -0.34136 51 Ru -0.00143 -0.03369 0.06501 52 Ru 0.00415 -0.00293 -0.01074 53 Ru 0.01106 0.05839 -0.02208 54 Ru -0.00515 0.07373 -0.00993 55 Ru -0.00104 0.00845 1.65577 56 Ru -0.00268 0.06705 -2.38267 57 Ru -0.00185 -0.04553 0.31565 58 Ru 0.00259 0.16493 -0.30946 59 Ru -0.00417 -0.01442 0.02251 60 Ru 0.00282 -0.00434 -0.01605 61 Ru 0.00941 -0.02845 -0.00154 62 Ru -0.00009 0.00022 1.66714 63 Ru -0.00084 -0.05531 -2.37401 64 Ru -0.00119 -0.01953 0.33924 65 Ru -0.00007 -0.12945 -0.31960 66 Ru -0.00875 -0.01054 0.04002 67 Ru -0.00525 -0.00853 0.02837 68 O -0.00418 -0.01249 -0.00015 69 O 0.02200 -0.02865 0.01925 70 O 0.00561 -0.00244 -0.01804 71 O 0.03420 0.02583 0.01250 72 Ti -0.00300 0.10786 -0.00228 73 Ti 0.01725 0.00332 0.05660 74 Ti 0.01562 0.00458 0.01721 75 H -0.06362 0.04087 0.00932 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195878 -0.003190 20.165116 ( 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 0.004517 0.021669 23.354591 ( 0.0000, 0.0000, 0.0000) 9 O 3.199543 -0.003356 22.720833 ( 0.0000, 0.0000, 0.0000) 10 O 1.252849 1.547303 21.398429 ( 0.0000, 0.0000, 0.0000) 11 O 5.131589 1.547652 21.401400 ( 0.0000, 0.0000, 0.0000) 12 O 0.006890 0.095687 25.940619 ( 0.0000, 0.0000, 0.0000) 13 O 4.454206 1.548478 24.668988 ( 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 3.194939 3.109120 20.159361 ( 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 0.000009 2.975634 23.324931 ( 0.0000, 0.0000, 0.0000) 23 O 3.198609 3.103473 22.760395 ( 0.0000, 0.0000, 0.0000) 24 O 1.229659 4.661033 21.425672 ( 0.0000, 0.0000, 0.0000) 25 O 5.157775 4.662997 21.422276 ( 0.0000, 0.0000, 0.0000) 26 O -0.003656 3.111658 25.944869 ( 0.0000, 0.0000, 0.0000) 27 O 4.470731 4.619005 24.738723 ( 0.0000, 0.0000, 0.0000) 28 O 1.947773 4.632887 24.722791 ( 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 3.195175 6.215239 20.179330 ( 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 0.002034 6.183178 23.401805 ( 0.0000, 0.0000, 0.0000) 38 O 3.197611 6.218370 22.544927 ( 0.0000, 0.0000, 0.0000) 39 O 1.223636 7.775281 21.419862 ( 0.0000, 0.0000, 0.0000) 40 O 5.167026 7.773498 21.422712 ( 0.0000, 0.0000, 0.0000) 41 O 0.002225 6.298321 25.970966 ( 0.0000, 0.0000, 0.0000) 42 O 4.435641 7.809285 24.748563 ( 0.0000, 0.0000, 0.0000) 43 O 1.965853 7.808532 24.751287 ( 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 -0.004951 0.011709 21.411679 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190662 1.556347 21.470080 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200797 -0.024136 24.953289 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007455 1.545915 24.586493 ( 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 -0.006028 3.102140 21.432827 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192470 4.643059 21.459341 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211893 3.123207 24.874999 ( 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 -0.001997 6.215483 21.445076 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195421 7.785487 21.458138 ( 0.0000, 0.0000, 0.0000) 68 O 3.190406 6.176776 26.815531 ( 0.0000, 0.0000, 0.0000) 69 O 3.156210 2.975741 26.560719 ( 0.0000, 0.0000, 0.0000) 70 O 3.190167 0.128944 26.624020 ( 0.0000, 0.0000, 0.0000) 71 O 1.961298 1.533366 24.645328 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.203676 6.192347 25.175009 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010567 4.895333 24.843688 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001874 7.903617 24.965696 ( 0.0000, 0.0000, 0.0000) 75 H 0.609060 2.957765 26.688594 ( 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 14:58:43 -1.98 +inf -547.651943 3 1 iter: 2 14:59:39 -2.34 -2.63 -553.464422 4 1 iter: 3 15:00:34 -2.61 -1.75 -547.685182 3 1 iter: 4 15:01:30 -3.24 -2.56 -547.606000 3 1 iter: 5 15:02:25 -4.09 -2.89 -547.594485 3 1 iter: 6 15:03:21 -4.37 -3.10 -547.586363 2 1 iter: 7 15:04:17 -4.31 -3.27 -547.577888 2 1 iter: 8 15:05:12 -4.73 -3.32 -547.585395 3 1 iter: 9 15:06:07 -4.69 -3.29 -547.576911 3 1 iter: 10 15:07:03 -4.83 -3.23 -547.578056 3 1 iter: 11 15:07:59 -4.94 -3.50 -547.580493 3 1 iter: 12 15:08:54 -5.10 -3.52 -547.581093 3 1 iter: 13 15:09:50 -5.37 -3.63 -547.577001 3 1 iter: 14 15:10:45 -5.66 -3.72 -547.578695 2 1 iter: 15 15:11:41 -5.95 -4.11 -547.577638 2 1 iter: 16 15:12:36 -6.25 -4.07 -547.578041 2 1 iter: 17 15:13:32 -6.29 -4.12 -547.578390 2 1 iter: 18 15:14:27 -6.65 -4.20 -547.578521 2 1 iter: 19 15:15:23 -6.79 -4.36 -547.578063 2 1 iter: 20 15:16:19 -6.88 -4.35 -547.578614 2 1 iter: 21 15:17:14 -7.01 -4.40 -547.578340 2 1 iter: 22 15:18:10 -7.10 -4.60 -547.578442 2 1 iter: 23 15:19:05 -7.25 -4.76 -547.578400 2 1 iter: 24 15:20:01 -7.54 -4.76 -547.578466 2 1 Converged after 24 iterations. Dipole moment: (-61.328964, -61.549877, -0.440604) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.135144 Potential: -604.401736 External: +0.000000 XC: -404.986963 Entropy (-ST): -1.674727 Local: +25.512452 -------------------------- Free energy: -548.415829 Extrapolated: -547.578466 Dipole-layer corrected work functions: 5.685312, 7.022065 eV Fermi level: -6.35369 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45704 0.49173 0 338 -6.38407 0.38358 0 339 -6.33030 0.29453 0 340 -6.31454 0.26891 1 337 -6.43469 0.46141 1 338 -6.39483 0.40096 1 339 -6.38734 0.38890 1 340 -6.35073 0.32840 No gap Forces in eV/Ang: 0 O -0.00277 0.01493 -0.35134 1 O -0.00035 -0.00558 0.49255 2 O -0.46212 -0.00025 -0.66645 3 O 0.46493 0.00118 -0.66677 4 O 0.00342 -0.00074 0.02602 5 O -0.00385 0.04024 0.22866 6 O 0.01254 0.00065 -0.07633 7 O -0.01378 -0.00203 -0.08111 8 O -0.02041 0.03193 0.11811 9 O -0.00588 0.02207 0.08235 10 O -0.00661 -0.01034 -0.05119 11 O 0.04143 -0.01597 -0.05453 12 O -0.01336 0.03621 -0.00191 13 O -0.06549 -0.00640 -0.02699 14 O 0.00252 -0.02091 -0.35183 15 O 0.00092 -0.00323 0.48179 16 O -0.45248 -0.00451 -0.66143 17 O 0.45355 -0.00510 -0.66089 18 O 0.00719 0.01487 0.03088 19 O -0.01245 -0.16790 0.29950 20 O -0.03254 -0.01215 -0.04185 21 O 0.03057 -0.01212 -0.04940 22 O -0.00052 0.00107 0.01601 23 O 0.01143 -0.01219 0.06493 24 O -0.00355 -0.01079 -0.01447 25 O 0.00750 -0.00599 -0.00951 26 O 0.06305 -0.03554 0.07557 27 O -0.00452 -0.00110 0.00002 28 O -0.03377 0.03136 0.02912 29 O 0.00046 -0.02052 -0.40149 30 O -0.00004 0.00778 0.53923 31 O -0.45505 0.00679 -0.66083 32 O 0.45522 0.00706 -0.66049 33 O -0.00789 0.00487 0.00803 34 O -0.00595 -0.02691 0.49754 35 O -0.04598 0.00736 -0.02764 36 O 0.04421 0.00880 -0.03281 37 O -0.00500 -0.00612 0.00662 38 O -0.00100 -0.03325 0.00274 39 O 0.02657 -0.03139 -0.00469 40 O -0.03175 -0.03561 -0.02260 41 O 0.02165 -0.04202 0.07692 42 O -0.04698 0.02483 0.00169 43 O 0.07111 0.03421 -0.01545 44 O 0.00004 0.01113 1.43009 45 O 0.00079 -0.00885 1.44142 46 O 0.00077 -0.00209 1.39857 47 Ru -0.00024 -0.00265 1.65307 48 Ru -0.00351 -0.01384 -2.40585 49 Ru 0.00178 0.06931 0.31234 50 Ru 0.00669 0.04810 -0.34281 51 Ru -0.00146 -0.03112 0.10003 52 Ru 0.01193 -0.00681 -0.00605 53 Ru 0.00176 0.05787 0.00435 54 Ru -0.01685 -0.02908 -0.07149 55 Ru -0.00111 0.00809 1.65560 56 Ru -0.00275 0.06831 -2.38395 57 Ru -0.00047 -0.04874 0.29055 58 Ru 0.00334 0.18266 -0.30594 59 Ru 0.00543 0.00734 0.01678 60 Ru 0.00121 -0.00181 0.00155 61 Ru 0.00766 0.00346 -0.00307 62 Ru -0.00020 0.00007 1.66612 63 Ru -0.00098 -0.05300 -2.37111 64 Ru -0.00118 -0.02865 0.32214 65 Ru 0.00182 -0.14001 -0.31191 66 Ru -0.01237 -0.00983 0.00815 67 Ru -0.01430 -0.00488 0.03867 68 O -0.00686 0.01220 0.00387 69 O 0.02098 0.05731 0.03004 70 O 0.00051 0.03075 0.00022 71 O 0.00484 0.02782 -0.00153 72 Ti -0.00787 0.09807 0.00587 73 Ti -0.00628 0.04414 0.02844 74 Ti 0.01705 -0.01074 -0.08356 75 H -0.07854 0.07212 -0.00055 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195964 -0.003160 20.165242 ( 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 0.003765 0.022375 23.354976 ( 0.0000, 0.0000, 0.0000) 9 O 3.199351 -0.002845 22.723274 ( 0.0000, 0.0000, 0.0000) 10 O 1.252965 1.547559 21.397189 ( 0.0000, 0.0000, 0.0000) 11 O 5.132212 1.547782 21.399867 ( 0.0000, 0.0000, 0.0000) 12 O 0.006346 0.094202 25.935621 ( 0.0000, 0.0000, 0.0000) 13 O 4.452143 1.548682 24.668552 ( 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 3.195067 3.109591 20.160206 ( 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 -0.000413 2.975495 23.325669 ( 0.0000, 0.0000, 0.0000) 23 O 3.198774 3.103399 22.760670 ( 0.0000, 0.0000, 0.0000) 24 O 1.229440 4.661401 21.425964 ( 0.0000, 0.0000, 0.0000) 25 O 5.158149 4.663386 21.422670 ( 0.0000, 0.0000, 0.0000) 26 O -0.003337 3.109689 25.945462 ( 0.0000, 0.0000, 0.0000) 27 O 4.469580 4.619286 24.738066 ( 0.0000, 0.0000, 0.0000) 28 O 1.947292 4.633295 24.722693 ( 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 3.195080 6.215630 20.179614 ( 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 0.001522 6.184728 23.403105 ( 0.0000, 0.0000, 0.0000) 38 O 3.197605 6.218326 22.545161 ( 0.0000, 0.0000, 0.0000) 39 O 1.224234 7.775100 21.420159 ( 0.0000, 0.0000, 0.0000) 40 O 5.166196 7.773298 21.422268 ( 0.0000, 0.0000, 0.0000) 41 O 0.002414 6.293849 25.972203 ( 0.0000, 0.0000, 0.0000) 42 O 4.434555 7.810117 24.748964 ( 0.0000, 0.0000, 0.0000) 43 O 1.966766 7.809397 24.751084 ( 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 -0.004906 0.011490 21.413104 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190963 1.555913 21.470062 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200510 -0.022617 24.953052 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006717 1.544955 24.586579 ( 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 -0.005901 3.102281 21.433091 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192603 4.643538 21.459403 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211403 3.123104 24.875519 ( 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 -0.002212 6.215809 21.445264 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195215 7.786125 21.459235 ( 0.0000, 0.0000, 0.0000) 68 O 3.190072 6.176902 26.814849 ( 0.0000, 0.0000, 0.0000) 69 O 3.156844 2.978560 26.561654 ( 0.0000, 0.0000, 0.0000) 70 O 3.189768 0.129175 26.623781 ( 0.0000, 0.0000, 0.0000) 71 O 1.961346 1.534512 24.645814 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.203130 6.194973 25.174363 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010059 4.891579 24.843973 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001955 7.896441 24.961979 ( 0.0000, 0.0000, 0.0000) 75 H 0.612257 2.961228 26.685567 ( 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 15:22:07 -3.17 +inf -547.591602 3 1 iter: 2 15:23:03 -3.13 -2.91 -549.478944 3 1 iter: 3 15:23:59 -3.32 -2.00 -547.580708 2 1 iter: 4 15:24:54 -4.19 -3.41 -547.582429 3 1 iter: 5 15:25:50 -4.69 -3.75 -547.580168 3 1 iter: 6 15:26:45 -5.10 -3.90 -547.580117 2 1 iter: 7 15:27:41 -5.32 -3.98 -547.580906 2 1 iter: 8 15:28:36 -5.44 -3.93 -547.579522 2 1 iter: 9 15:29:32 -5.93 -4.02 -547.580801 2 1 iter: 10 15:30:28 -6.19 -3.96 -547.580657 2 1 iter: 11 15:31:23 -6.18 -4.14 -547.579622 2 1 iter: 12 15:32:19 -6.31 -4.21 -547.579869 2 1 iter: 13 15:33:14 -6.55 -4.50 -547.580177 2 1 iter: 14 15:34:10 -6.90 -4.45 -547.579770 2 1 iter: 15 15:35:05 -7.34 -4.52 -547.580021 2 1 iter: 16 15:36:01 -7.29 -4.59 -547.580039 2 1 iter: 17 15:36:56 -7.42 -4.68 -547.579808 2 1 Converged after 17 iterations. Dipole moment: (-61.185603, -61.707321, -0.440096) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.070229 Potential: -604.336814 External: +0.000000 XC: -404.987223 Entropy (-ST): -1.675652 Local: +25.511826 -------------------------- Free energy: -548.417635 Extrapolated: -547.579808 Dipole-layer corrected work functions: 5.685531, 7.020745 eV Fermi level: -6.35314 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45596 0.49105 0 338 -6.38351 0.38357 0 339 -6.32979 0.29459 0 340 -6.31460 0.26988 1 337 -6.43438 0.46175 1 338 -6.39431 0.40099 1 339 -6.38675 0.38884 1 340 -6.34994 0.32800 No gap Forces in eV/Ang: 0 O -0.00275 0.01457 -0.35220 1 O -0.00043 -0.00575 0.49292 2 O -0.46274 -0.00016 -0.66627 3 O 0.46558 0.00127 -0.66659 4 O 0.00229 -0.00184 0.01507 5 O -0.00271 0.03501 0.23867 6 O 0.01166 0.00172 -0.07671 7 O -0.01287 -0.00082 -0.08130 8 O -0.01295 0.00357 0.09816 9 O -0.00448 0.01589 0.05618 10 O -0.00683 -0.01293 -0.03648 11 O 0.03036 -0.01589 -0.03459 12 O 0.00215 -0.02363 -0.02707 13 O -0.02486 0.00475 -0.02584 14 O 0.00251 -0.02059 -0.35252 15 O 0.00086 -0.00217 0.48127 16 O -0.45313 -0.00418 -0.66101 17 O 0.45418 -0.00475 -0.66047 18 O 0.00563 0.00870 0.01395 19 O -0.01203 -0.16368 0.29631 20 O -0.03364 -0.01184 -0.04231 21 O 0.03170 -0.01224 -0.04984 22 O -0.00084 -0.00428 -0.00108 23 O 0.00985 -0.00804 0.04442 24 O -0.00259 -0.00891 -0.01029 25 O 0.00211 -0.00740 -0.00826 26 O -0.02329 -0.01703 0.03105 27 O 0.00564 0.00421 0.00827 28 O -0.02421 0.02969 0.03394 29 O 0.00046 -0.02054 -0.40374 30 O 0.00006 0.00734 0.53967 31 O -0.45573 0.00635 -0.66063 32 O 0.45588 0.00659 -0.66031 33 O -0.00764 0.00690 0.00720 34 O -0.00603 -0.02630 0.49655 35 O -0.04568 0.00685 -0.02876 36 O 0.04393 0.00859 -0.03375 37 O -0.00316 -0.03839 0.01484 38 O -0.00111 -0.02614 0.00319 39 O 0.01165 -0.02632 0.00138 40 O -0.01995 -0.02897 -0.01424 41 O 0.02100 -0.02976 0.05597 42 O -0.00847 0.02724 -0.00238 43 O 0.03034 0.03392 -0.01799 44 O 0.00002 0.01059 1.42841 45 O 0.00075 -0.00820 1.43838 46 O 0.00080 -0.00228 1.39595 47 Ru -0.00021 -0.00331 1.65427 48 Ru -0.00346 -0.01283 -2.40700 49 Ru 0.00206 0.06629 0.31391 50 Ru 0.00643 0.04653 -0.34117 51 Ru 0.00030 -0.02904 0.06208 52 Ru 0.01241 -0.00658 0.00088 53 Ru -0.00342 0.05143 0.00043 54 Ru -0.01432 -0.03132 -0.06216 55 Ru -0.00109 0.00883 1.65702 56 Ru -0.00273 0.06856 -2.38576 57 Ru -0.00053 -0.04873 0.29667 58 Ru 0.00336 0.18108 -0.30520 59 Ru 0.00806 0.00843 0.00830 60 Ru 0.00025 -0.00377 0.00521 61 Ru -0.00301 0.02953 -0.00609 62 Ru -0.00017 -0.00008 1.66802 63 Ru -0.00096 -0.05454 -2.37388 64 Ru -0.00132 -0.02548 0.32450 65 Ru 0.00164 -0.13766 -0.30977 66 Ru -0.00767 -0.00877 -0.00128 67 Ru -0.01220 -0.00387 0.02749 68 O -0.00647 0.01423 0.00655 69 O 0.02370 0.03012 0.02296 70 O 0.00018 0.03420 0.01190 71 O -0.01266 0.02147 -0.00638 72 Ti -0.00389 0.05785 0.00543 73 Ti -0.00988 0.05041 0.00771 74 Ti 0.01297 0.03204 -0.02655 75 H -0.02131 0.04820 0.06478 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196158 -0.003620 20.165738 ( 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 0.003323 0.022327 23.357685 ( 0.0000, 0.0000, 0.0000) 9 O 3.199140 -0.002441 22.725500 ( 0.0000, 0.0000, 0.0000) 10 O 1.252996 1.547043 21.394924 ( 0.0000, 0.0000, 0.0000) 11 O 5.133389 1.547039 21.397570 ( 0.0000, 0.0000, 0.0000) 12 O 0.006718 0.093839 25.932877 ( 0.0000, 0.0000, 0.0000) 13 O 4.450018 1.548957 24.667218 ( 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 3.195364 3.109713 20.160878 ( 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 -0.000448 2.974603 23.326039 ( 0.0000, 0.0000, 0.0000) 23 O 3.199481 3.102920 22.762266 ( 0.0000, 0.0000, 0.0000) 24 O 1.229220 4.660721 21.425430 ( 0.0000, 0.0000, 0.0000) 25 O 5.158303 4.662974 21.422131 ( 0.0000, 0.0000, 0.0000) 26 O -0.005286 3.109117 25.946885 ( 0.0000, 0.0000, 0.0000) 27 O 4.468422 4.620231 24.739403 ( 0.0000, 0.0000, 0.0000) 28 O 1.947365 4.635045 24.723888 ( 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 3.194760 6.215923 20.179628 ( 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 0.001017 6.183862 23.404434 ( 0.0000, 0.0000, 0.0000) 38 O 3.197664 6.217146 22.544706 ( 0.0000, 0.0000, 0.0000) 39 O 1.224994 7.773771 21.421123 ( 0.0000, 0.0000, 0.0000) 40 O 5.164811 7.771976 21.422449 ( 0.0000, 0.0000, 0.0000) 41 O 0.003429 6.291656 25.976207 ( 0.0000, 0.0000, 0.0000) 42 O 4.433433 7.812152 24.749962 ( 0.0000, 0.0000, 0.0000) 43 O 1.969328 7.811474 24.751191 ( 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 -0.004852 0.009924 21.415659 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191436 1.555407 21.469793 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200672 -0.019249 24.952265 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006110 1.545843 24.585957 ( 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 -0.005756 3.101982 21.433859 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192676 4.643245 21.459099 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211311 3.123991 24.876260 ( 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 -0.002641 6.215300 21.446341 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194789 7.786124 21.460798 ( 0.0000, 0.0000, 0.0000) 68 O 3.189677 6.176698 26.814687 ( 0.0000, 0.0000, 0.0000) 69 O 3.158065 2.979889 26.562970 ( 0.0000, 0.0000, 0.0000) 70 O 3.189871 0.129771 26.623200 ( 0.0000, 0.0000, 0.0000) 71 O 1.961579 1.536383 24.645945 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.202873 6.200203 25.174233 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010047 4.891944 24.845485 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002808 7.894998 24.961560 ( 0.0000, 0.0000, 0.0000) 75 H 0.610293 2.964465 26.687033 ( 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 15:39:04 -3.20 +inf -547.683510 3 1 iter: 2 15:40:00 -2.65 -2.71 -554.409344 4 1 iter: 3 15:40:55 -2.90 -1.66 -547.640309 3 1 iter: 4 15:41:51 -3.35 -2.77 -547.595268 3 1 iter: 5 15:42:47 -4.05 -3.25 -547.590638 3 1 iter: 6 15:43:42 -4.64 -3.56 -547.588010 3 1 iter: 7 15:44:37 -5.00 -3.64 -547.585585 2 1 iter: 8 15:45:33 -5.29 -3.77 -547.581938 3 1 iter: 9 15:46:29 -5.62 -3.86 -547.583562 2 1 iter: 10 15:47:25 -5.84 -3.94 -547.582714 2 1 iter: 11 15:48:20 -6.02 -4.07 -547.582459 2 1 iter: 12 15:49:16 -6.08 -3.96 -547.582667 2 1 iter: 13 15:50:12 -6.19 -4.21 -547.582796 2 1 iter: 14 15:51:07 -6.47 -4.25 -547.581691 2 1 iter: 15 15:52:03 -6.70 -4.11 -547.582542 2 1 iter: 16 15:52:58 -6.95 -4.45 -547.582310 2 1 iter: 17 15:53:54 -6.99 -4.57 -547.582244 2 1 iter: 18 15:54:49 -7.31 -4.33 -547.582270 2 1 iter: 19 15:55:45 -7.54 -4.61 -547.582445 2 1 Converged after 19 iterations. Dipole moment: (-61.094587, -61.813855, -0.441031) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.990572 Potential: -604.270006 External: +0.000000 XC: -404.974753 Entropy (-ST): -1.674777 Local: +25.509131 -------------------------- Free energy: -548.419834 Extrapolated: -547.582445 Dipole-layer corrected work functions: 5.685240, 7.023290 eV Fermi level: -6.35427 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45693 0.49085 0 338 -6.38454 0.38342 0 339 -6.33064 0.29413 0 340 -6.31579 0.26999 1 337 -6.43578 0.46214 1 338 -6.39467 0.39978 1 339 -6.38768 0.38852 1 340 -6.35110 0.32807 No gap Forces in eV/Ang: 0 O -0.00275 0.01390 -0.35127 1 O -0.00063 -0.00517 0.49443 2 O -0.46318 -0.00019 -0.66584 3 O 0.46600 0.00119 -0.66617 4 O -0.00018 -0.00140 0.00931 5 O -0.00171 0.02292 0.25652 6 O 0.01119 0.00203 -0.07623 7 O -0.01232 -0.00029 -0.08038 8 O -0.00897 -0.00537 0.04359 9 O -0.00328 0.01011 0.02956 10 O -0.01018 -0.01554 -0.00616 11 O 0.01732 -0.01830 -0.00294 12 O 0.00343 -0.00872 -0.01340 13 O 0.01824 0.02158 -0.01960 14 O 0.00253 -0.02162 -0.35134 15 O 0.00068 -0.00196 0.48142 16 O -0.45343 -0.00430 -0.66059 17 O 0.45449 -0.00477 -0.66008 18 O 0.00306 0.00246 -0.00225 19 O -0.01190 -0.16420 0.29710 20 O -0.03385 -0.01190 -0.04170 21 O 0.03189 -0.01315 -0.04921 22 O -0.00457 0.01610 -0.01949 23 O 0.00528 -0.00617 0.00531 24 O 0.00117 -0.00538 -0.00034 25 O -0.00228 -0.01040 0.00055 26 O -0.00268 -0.00113 -0.01814 27 O 0.01413 0.00594 -0.00692 28 O -0.01294 0.01628 0.02563 29 O 0.00050 -0.02130 -0.40362 30 O 0.00025 0.00740 0.54127 31 O -0.45612 0.00643 -0.66026 32 O 0.45627 0.00661 -0.65995 33 O -0.00769 0.00323 0.01347 34 O -0.00651 -0.02582 0.50571 35 O -0.04492 0.00666 -0.02939 36 O 0.04307 0.00909 -0.03427 37 O -0.00191 0.00039 0.02078 38 O -0.00225 -0.02070 0.01203 39 O -0.01029 -0.02122 0.01571 40 O 0.00170 -0.02217 0.00067 41 O 0.01383 0.00324 0.00681 42 O 0.04828 0.02731 -0.01587 43 O -0.03583 0.03145 -0.03181 44 O -0.00001 0.01101 1.43085 45 O 0.00070 -0.00859 1.44045 46 O 0.00086 -0.00217 1.39842 47 Ru -0.00022 -0.00313 1.65472 48 Ru -0.00326 -0.01256 -2.40477 49 Ru 0.00272 0.06340 0.32010 50 Ru 0.00608 0.04543 -0.33025 51 Ru 0.00162 -0.01301 0.02363 52 Ru 0.01244 -0.00085 0.01524 53 Ru -0.00601 0.02990 0.01939 54 Ru -0.00574 -0.03970 -0.00261 55 Ru -0.00111 0.00859 1.65722 56 Ru -0.00271 0.06809 -2.38334 57 Ru -0.00020 -0.04955 0.29981 58 Ru 0.00351 0.18167 -0.29808 59 Ru 0.01144 0.00681 -0.01507 60 Ru -0.00088 -0.01305 0.01807 61 Ru -0.02339 0.06919 0.02971 62 Ru -0.00017 0.00005 1.66887 63 Ru -0.00100 -0.05472 -2.37243 64 Ru -0.00168 -0.02375 0.32688 65 Ru 0.00179 -0.13313 -0.29871 66 Ru -0.00208 -0.01234 -0.03064 67 Ru -0.00951 -0.00556 0.00739 68 O -0.00514 0.02643 0.01122 69 O 0.01819 0.01803 -0.00615 70 O -0.00158 0.04004 0.01961 71 O -0.03158 0.01806 -0.01088 72 Ti 0.00538 -0.00037 0.01525 73 Ti -0.01433 0.03847 0.02918 74 Ti 0.00299 0.00370 -0.00637 75 H -0.00924 0.03012 0.08381 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196288 -0.004270 20.166216 ( 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 0.003346 0.022919 23.360671 ( 0.0000, 0.0000, 0.0000) 9 O 3.199028 -0.002323 22.726314 ( 0.0000, 0.0000, 0.0000) 10 O 1.252925 1.545959 21.393378 ( 0.0000, 0.0000, 0.0000) 11 O 5.134214 1.545758 21.396224 ( 0.0000, 0.0000, 0.0000) 12 O 0.007559 0.096139 25.934186 ( 0.0000, 0.0000, 0.0000) 13 O 4.449447 1.549733 24.666140 ( 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 3.195625 3.109483 20.160861 ( 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 -0.000208 2.974225 23.325602 ( 0.0000, 0.0000, 0.0000) 23 O 3.200189 3.102373 22.763273 ( 0.0000, 0.0000, 0.0000) 24 O 1.229153 4.659427 21.424688 ( 0.0000, 0.0000, 0.0000) 25 O 5.158191 4.661888 21.421301 ( 0.0000, 0.0000, 0.0000) 26 O -0.007034 3.109744 25.946759 ( 0.0000, 0.0000, 0.0000) 27 O 4.468298 4.621374 24.741199 ( 0.0000, 0.0000, 0.0000) 28 O 1.947682 4.636909 24.725033 ( 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 3.194402 6.215904 20.179518 ( 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 0.000699 6.182594 23.405495 ( 0.0000, 0.0000, 0.0000) 38 O 3.197712 6.215662 22.544013 ( 0.0000, 0.0000, 0.0000) 39 O 1.225020 7.772226 21.422489 ( 0.0000, 0.0000, 0.0000) 40 O 5.164259 7.770464 21.423457 ( 0.0000, 0.0000, 0.0000) 41 O 0.004482 6.292616 25.979472 ( 0.0000, 0.0000, 0.0000) 42 O 4.434336 7.814269 24.750719 ( 0.0000, 0.0000, 0.0000) 43 O 1.970248 7.813587 24.751204 ( 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 -0.004808 0.008494 21.417838 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191858 1.555163 21.469660 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201036 -0.016293 24.951822 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006016 1.546579 24.585590 ( 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 -0.005551 3.101426 21.433904 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192642 4.642275 21.458849 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211239 3.126130 24.877818 ( 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 -0.002949 6.214170 21.447329 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194411 7.785509 21.461365 ( 0.0000, 0.0000, 0.0000) 68 O 3.189446 6.176634 26.815152 ( 0.0000, 0.0000, 0.0000) 69 O 3.159208 2.979361 26.563967 ( 0.0000, 0.0000, 0.0000) 70 O 3.190302 0.130601 26.622867 ( 0.0000, 0.0000, 0.0000) 71 O 1.961591 1.538226 24.645768 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.203236 6.203916 25.174828 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010111 4.894250 24.849016 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003693 7.897289 24.962794 ( 0.0000, 0.0000, 0.0000) 75 H 0.604636 2.966278 26.690669 ( 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 15:57:52 -3.24 +inf -547.585495 3 1 iter: 2 15:58:48 -3.31 -3.04 -548.679784 3 1 iter: 3 15:59:43 -3.56 -2.12 -547.589086 3 1 iter: 4 16:00:39 -4.32 -3.55 -547.586006 3 1 iter: 5 16:01:34 -4.87 -3.70 -547.585803 3 1 iter: 6 16:02:30 -5.20 -3.79 -547.584519 2 1 iter: 7 16:03:25 -5.40 -3.92 -547.584311 2 1 iter: 8 16:04:21 -5.47 -4.03 -547.582272 2 1 iter: 9 16:05:17 -6.17 -3.68 -547.583918 2 1 iter: 10 16:06:12 -6.29 -4.20 -547.583265 2 1 iter: 11 16:07:07 -6.39 -4.18 -547.583768 2 1 iter: 12 16:08:03 -6.43 -4.13 -547.583404 2 1 iter: 13 16:08:59 -6.69 -4.31 -547.583718 2 1 iter: 14 16:09:54 -7.04 -4.57 -547.583642 2 1 iter: 15 16:10:50 -7.10 -4.51 -547.584271 2 1 iter: 16 16:11:45 -7.58 -4.42 -547.583870 2 1 Converged after 16 iterations. Dipole moment: (-61.129195, -62.000382, -0.439577) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.817530 Potential: -604.122579 External: +0.000000 XC: -404.950648 Entropy (-ST): -1.674719 Local: +25.509186 -------------------------- Free energy: -548.421230 Extrapolated: -547.583870 Dipole-layer corrected work functions: 5.685299, 7.018939 eV Fermi level: -6.35212 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45463 0.49064 0 338 -6.38200 0.38276 0 339 -6.32823 0.29371 0 340 -6.31371 0.27010 1 337 -6.43385 0.46244 1 338 -6.39243 0.39962 1 339 -6.38533 0.38818 1 340 -6.34887 0.32792 No gap Forces in eV/Ang: 0 O -0.00275 0.01328 -0.35265 1 O -0.00078 -0.00421 0.49487 2 O -0.46262 0.00005 -0.66604 3 O 0.46541 0.00139 -0.66637 4 O -0.00153 0.00005 0.00626 5 O -0.00146 0.01298 0.26671 6 O 0.01092 0.00144 -0.07622 7 O -0.01199 -0.00065 -0.08019 8 O -0.00742 -0.02295 0.00030 9 O -0.00262 0.00546 0.02226 10 O -0.00690 -0.01078 0.00826 11 O 0.01216 -0.01498 0.00836 12 O -0.00226 -0.02378 -0.01687 13 O 0.01979 0.02182 -0.01002 14 O 0.00248 -0.02325 -0.35285 15 O 0.00051 -0.00220 0.48121 16 O -0.45261 -0.00484 -0.66086 17 O 0.45368 -0.00524 -0.66036 18 O 0.00184 -0.00196 -0.00816 19 O -0.01189 -0.16820 0.29149 20 O -0.03376 -0.01198 -0.04205 21 O 0.03173 -0.01390 -0.04951 22 O -0.00580 0.01131 -0.02623 23 O 0.00254 -0.00530 -0.00144 24 O 0.00514 -0.00456 0.00132 25 O -0.00360 -0.01177 0.00293 26 O 0.02578 0.01092 -0.01046 27 O 0.00787 0.01087 -0.01358 28 O -0.00941 0.01563 0.02864 29 O 0.00050 -0.02172 -0.40568 30 O 0.00043 0.00719 0.54141 31 O -0.45546 0.00666 -0.66048 32 O 0.45563 0.00681 -0.66017 33 O -0.00821 -0.00121 0.01213 34 O -0.00695 -0.02764 0.50992 35 O -0.04469 0.00669 -0.02993 36 O 0.04271 0.00960 -0.03506 37 O -0.00132 0.01640 0.02720 38 O -0.00319 -0.01840 0.01431 39 O -0.01487 -0.02109 0.02720 40 O 0.00750 -0.02147 0.00953 41 O 0.01004 0.02392 0.00027 42 O 0.04547 0.02193 -0.02143 43 O -0.04303 0.02513 -0.03600 44 O -0.00004 0.01203 1.42916 45 O 0.00064 -0.00919 1.43898 46 O 0.00089 -0.00239 1.39715 47 Ru -0.00024 -0.00234 1.65426 48 Ru -0.00308 -0.01237 -2.40555 49 Ru 0.00330 0.06257 0.32252 50 Ru 0.00591 0.04388 -0.32524 51 Ru 0.00081 -0.00354 -0.00877 52 Ru 0.00932 0.00182 0.01457 53 Ru -0.00299 0.00726 0.01499 54 Ru -0.00118 -0.01722 0.02515 55 Ru -0.00111 0.00801 1.65649 56 Ru -0.00271 0.06734 -2.38375 57 Ru 0.00031 -0.05022 0.29486 58 Ru 0.00358 0.18312 -0.29783 59 Ru 0.01047 -0.00092 -0.02580 60 Ru 0.00068 -0.01078 0.01772 61 Ru -0.02701 0.06428 0.00440 62 Ru -0.00015 -0.00016 1.66822 63 Ru -0.00108 -0.05426 -2.37236 64 Ru -0.00222 -0.02434 0.32579 65 Ru 0.00203 -0.12916 -0.29354 66 Ru -0.00084 -0.01542 -0.04505 67 Ru -0.00605 -0.00885 -0.00091 68 O -0.00507 0.03465 0.01330 69 O 0.00982 0.02915 0.00529 70 O -0.00261 0.03876 0.02496 71 O -0.02725 0.01655 -0.00724 72 Ti 0.00685 -0.00839 0.01539 73 Ti -0.00754 0.02722 0.01728 74 Ti -0.00388 0.00712 0.00924 75 H -0.02449 0.02412 0.07787 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196541 -0.005905 20.167640 ( 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 0.003713 0.023052 23.367811 ( 0.0000, 0.0000, 0.0000) 9 O 3.198815 -0.002275 22.727360 ( 0.0000, 0.0000, 0.0000) 10 O 1.252579 1.542953 21.390362 ( 0.0000, 0.0000, 0.0000) 11 O 5.136296 1.542185 21.393808 ( 0.0000, 0.0000, 0.0000) 12 O 0.009785 0.102625 25.940881 ( 0.0000, 0.0000, 0.0000) 13 O 4.449104 1.551645 24.663499 ( 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 3.196249 3.108516 20.160253 ( 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 0.000604 2.973290 23.323651 ( 0.0000, 0.0000, 0.0000) 23 O 3.201951 3.100847 22.766218 ( 0.0000, 0.0000, 0.0000) 24 O 1.229296 4.655778 21.422469 ( 0.0000, 0.0000, 0.0000) 25 O 5.157603 4.658664 21.418872 ( 0.0000, 0.0000, 0.0000) 26 O -0.010045 3.113013 25.946753 ( 0.0000, 0.0000, 0.0000) 27 O 4.468547 4.624302 24.745942 ( 0.0000, 0.0000, 0.0000) 28 O 1.948657 4.641796 24.728860 ( 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 3.193366 6.215466 20.179249 ( 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 0.000258 6.178797 23.407561 ( 0.0000, 0.0000, 0.0000) 38 O 3.197768 6.211395 22.542383 ( 0.0000, 0.0000, 0.0000) 39 O 1.224681 7.767839 21.426282 ( 0.0000, 0.0000, 0.0000) 40 O 5.163262 7.766145 21.426355 ( 0.0000, 0.0000, 0.0000) 41 O 0.007257 6.299060 25.987491 ( 0.0000, 0.0000, 0.0000) 42 O 4.437132 7.819361 24.751933 ( 0.0000, 0.0000, 0.0000) 43 O 1.972273 7.818763 24.750678 ( 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 -0.004754 0.004842 21.422246 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192840 1.554915 21.469455 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202279 -0.009861 24.951045 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006308 1.549974 24.585369 ( 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 -0.004999 3.099737 21.433531 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192525 4.639352 21.458406 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211063 3.132174 24.880785 ( 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 -0.003679 6.210693 21.448798 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193483 7.783228 21.462278 ( 0.0000, 0.0000, 0.0000) 68 O 3.188984 6.177128 26.817094 ( 0.0000, 0.0000, 0.0000) 69 O 3.161689 2.977107 26.566134 ( 0.0000, 0.0000, 0.0000) 70 O 3.191651 0.133243 26.622534 ( 0.0000, 0.0000, 0.0000) 71 O 1.961478 1.542376 24.644912 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.204583 6.212194 25.177096 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010839 4.903655 24.857746 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005831 7.908812 24.968913 ( 0.0000, 0.0000, 0.0000) 75 H 0.586453 2.968939 26.703408 ( 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 16:13:52 -2.34 +inf -547.614313 3 1 iter: 2 16:14:47 -2.59 -2.73 -551.722641 3 1 iter: 3 16:15:43 -2.87 -1.82 -547.596551 3 1 iter: 4 16:16:38 -3.63 -3.17 -547.595414 3 1 iter: 5 16:17:34 -4.31 -3.18 -547.593435 3 1 iter: 6 16:18:30 -4.60 -3.32 -547.589738 2 1 iter: 7 16:19:25 -4.66 -3.47 -547.586315 2 1 iter: 8 16:20:20 -5.02 -3.66 -547.590208 2 1 iter: 9 16:21:16 -4.94 -3.44 -547.583831 2 1 iter: 10 16:22:12 -5.20 -3.36 -547.585546 2 1 iter: 11 16:23:07 -5.26 -3.83 -547.587639 3 1 iter: 12 16:24:03 -5.52 -3.74 -547.585364 3 1 iter: 13 16:24:58 -5.92 -4.05 -547.585766 2 1 iter: 14 16:25:53 -6.20 -4.16 -547.586301 2 1 iter: 15 16:26:49 -6.43 -4.19 -547.584947 2 1 iter: 16 16:27:45 -6.43 -3.86 -547.585969 2 1 iter: 17 16:28:41 -6.60 -4.37 -547.586339 2 1 iter: 18 16:29:36 -6.85 -4.38 -547.585926 2 1 iter: 19 16:30:32 -6.96 -4.45 -547.586140 2 1 iter: 20 16:31:27 -6.88 -4.54 -547.586383 2 1 iter: 21 16:32:23 -7.24 -4.41 -547.585710 2 1 iter: 22 16:33:18 -7.21 -4.31 -547.586139 2 1 iter: 23 16:34:14 -7.26 -4.74 -547.586288 2 1 iter: 24 16:35:09 -7.44 -4.70 -547.585987 2 1 Converged after 24 iterations. Dipole moment: (-61.399978, -62.274626, -0.435982) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.393677 Potential: -603.764284 External: +0.000000 XC: -404.882973 Entropy (-ST): -1.673927 Local: +25.504557 -------------------------- Free energy: -548.422950 Extrapolated: -547.585987 Dipole-layer corrected work functions: 5.685279, 7.008011 eV Fermi level: -6.34665 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44884 0.49023 0 338 -6.37552 0.38113 0 339 -6.32223 0.29285 0 340 -6.30824 0.27010 1 337 -6.42898 0.46330 1 338 -6.38722 0.40004 1 339 -6.37948 0.38757 1 340 -6.34333 0.32782 No gap Forces in eV/Ang: 0 O -0.00277 0.01039 -0.35063 1 O -0.00110 -0.00429 0.49729 2 O -0.46254 0.00005 -0.66619 3 O 0.46529 0.00127 -0.66652 4 O -0.00470 -0.00201 0.00193 5 O -0.00108 -0.00765 0.29696 6 O 0.01048 -0.00097 -0.07482 7 O -0.01136 -0.00248 -0.07869 8 O 0.00101 -0.02320 -0.09003 9 O 0.00041 -0.00279 -0.01239 10 O -0.00045 0.00491 0.05151 11 O -0.00643 0.00374 0.03896 12 O -0.02023 -0.02193 0.00052 13 O 0.03176 0.02649 0.01938 14 O 0.00234 -0.02668 -0.35238 15 O 0.00005 -0.00170 0.48178 16 O -0.45205 -0.00474 -0.66102 17 O 0.45314 -0.00493 -0.66055 18 O -0.00175 -0.00949 -0.01586 19 O -0.01172 -0.17911 0.28400 20 O -0.03292 -0.01158 -0.04103 21 O 0.03068 -0.01493 -0.04856 22 O -0.00916 0.00600 -0.03279 23 O -0.00644 -0.00035 -0.02382 24 O 0.01169 0.00910 0.00670 25 O 0.00167 -0.00681 0.01654 26 O 0.06935 0.02436 -0.01081 27 O -0.00589 0.04647 -0.02972 28 O 0.00318 0.00731 0.02147 29 O 0.00054 -0.02225 -0.40617 30 O 0.00099 0.00810 0.54296 31 O -0.45518 0.00637 -0.66044 32 O 0.45541 0.00642 -0.66014 33 O -0.00607 -0.00837 0.01332 34 O -0.00801 -0.03378 0.51960 35 O -0.04526 0.00594 -0.03011 36 O 0.04289 0.00979 -0.03582 37 O 0.00075 0.03661 0.01291 38 O -0.00524 -0.00302 0.02392 39 O -0.02385 -0.01766 0.04172 40 O 0.02693 -0.01135 0.02287 41 O -0.01065 0.05163 -0.04828 42 O 0.03826 0.01721 -0.02800 43 O -0.06812 0.00605 -0.04337 44 O -0.00007 0.01202 1.42944 45 O 0.00051 -0.00925 1.44070 46 O 0.00094 -0.00180 1.39841 47 Ru -0.00028 -0.00269 1.65446 48 Ru -0.00270 -0.01351 -2.40397 49 Ru 0.00449 0.05965 0.33196 50 Ru 0.00554 0.03967 -0.31085 51 Ru 0.00113 0.00552 -0.05515 52 Ru 0.00588 -0.00486 0.02682 53 Ru -0.00137 -0.02366 0.01575 54 Ru -0.00437 0.00359 0.04889 55 Ru -0.00115 0.00816 1.65599 56 Ru -0.00271 0.06805 -2.38346 57 Ru 0.00176 -0.05082 0.28714 58 Ru 0.00393 0.19025 -0.29490 59 Ru 0.00836 -0.01845 -0.03631 60 Ru 0.00477 -0.01376 0.02198 61 Ru -0.01752 0.04413 -0.00391 62 Ru -0.00013 0.00024 1.66855 63 Ru -0.00132 -0.05418 -2.37121 64 Ru -0.00409 -0.02633 0.32592 65 Ru 0.00292 -0.11961 -0.28099 66 Ru 0.00191 -0.01942 -0.04027 67 Ru 0.00038 -0.01179 -0.00216 68 O -0.00189 0.05499 0.01727 69 O -0.00108 0.05882 -0.00279 70 O -0.00286 0.02918 0.02479 71 O -0.01084 0.00034 -0.00083 72 Ti 0.00784 -0.02723 0.01431 73 Ti 0.00215 0.02377 -0.00631 74 Ti -0.01345 -0.05144 -0.00413 75 H -0.02398 0.01460 0.04367 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196457 -0.005614 20.167672 ( 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 0.003327 0.022240 23.366433 ( 0.0000, 0.0000, 0.0000) 9 O 3.198757 -0.001989 22.728207 ( 0.0000, 0.0000, 0.0000) 10 O 1.252413 1.543358 21.391144 ( 0.0000, 0.0000, 0.0000) 11 O 5.136432 1.542584 21.394330 ( 0.0000, 0.0000, 0.0000) 12 O 0.009007 0.100255 25.938578 ( 0.0000, 0.0000, 0.0000) 13 O 4.449457 1.551899 24.663650 ( 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 3.196206 3.108724 20.160346 ( 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 0.000193 2.973702 23.323474 ( 0.0000, 0.0000, 0.0000) 23 O 3.201698 3.100958 22.765908 ( 0.0000, 0.0000, 0.0000) 24 O 1.229417 4.656516 21.422922 ( 0.0000, 0.0000, 0.0000) 25 O 5.157757 4.659058 21.419544 ( 0.0000, 0.0000, 0.0000) 26 O -0.008538 3.112533 25.947381 ( 0.0000, 0.0000, 0.0000) 27 O 4.468510 4.624387 24.744527 ( 0.0000, 0.0000, 0.0000) 28 O 1.948030 4.641425 24.729197 ( 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 3.193296 6.215568 20.179770 ( 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 0.000268 6.179979 23.407946 ( 0.0000, 0.0000, 0.0000) 38 O 3.197645 6.211647 22.543280 ( 0.0000, 0.0000, 0.0000) 39 O 1.224475 7.767895 21.426417 ( 0.0000, 0.0000, 0.0000) 40 O 5.163533 7.766228 21.425976 ( 0.0000, 0.0000, 0.0000) 41 O 0.006988 6.297927 25.986123 ( 0.0000, 0.0000, 0.0000) 42 O 4.437474 7.819252 24.751081 ( 0.0000, 0.0000, 0.0000) 43 O 1.970923 7.818627 24.749547 ( 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 -0.004729 0.005203 21.421433 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193024 1.554827 21.470054 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201902 -0.010549 24.951684 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005947 1.548457 24.585386 ( 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 -0.004763 3.100034 21.433031 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192616 4.639594 21.459108 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210427 3.132783 24.880368 ( 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 -0.003634 6.210923 21.447266 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193414 7.783464 21.462552 ( 0.0000, 0.0000, 0.0000) 68 O 3.188876 6.178303 26.817073 ( 0.0000, 0.0000, 0.0000) 69 O 3.161597 2.979299 26.565793 ( 0.0000, 0.0000, 0.0000) 70 O 3.191272 0.134001 26.623270 ( 0.0000, 0.0000, 0.0000) 71 O 1.960724 1.542069 24.644868 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.204384 6.211033 25.177043 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010412 4.903345 24.855828 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005372 7.905650 24.967177 ( 0.0000, 0.0000, 0.0000) 75 H 0.589721 2.969656 26.703199 ( 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 16:37:16 -3.59 +inf -547.642471 3 1 iter: 2 16:38:12 -2.98 -2.86 -550.400048 3 1 iter: 3 16:39:07 -3.22 -1.83 -547.607980 3 1 iter: 4 16:40:03 -3.71 -3.07 -547.590835 3 1 iter: 5 16:40:59 -4.44 -3.73 -547.591017 3 1 iter: 6 16:41:55 -5.03 -3.62 -547.587523 2 1 iter: 7 16:42:50 -5.41 -3.88 -547.586411 2 1 iter: 8 16:43:46 -5.74 -3.90 -547.586441 2 1 iter: 9 16:44:41 -5.69 -4.00 -547.588448 2 1 iter: 10 16:45:37 -6.23 -3.90 -547.586420 2 1 iter: 11 16:46:32 -6.19 -4.11 -547.587598 2 1 iter: 12 16:47:28 -6.37 -4.19 -547.587623 2 1 iter: 13 16:48:23 -6.59 -4.10 -547.587307 2 1 iter: 14 16:49:19 -6.89 -4.37 -547.586975 2 1 iter: 15 16:50:15 -7.19 -4.67 -547.587175 2 1 iter: 16 16:51:10 -7.24 -4.53 -547.586754 2 1 iter: 17 16:52:05 -7.71 -4.74 -547.587021 2 1 Converged after 17 iterations. Dipole moment: (-61.349673, -62.193694, -0.436943) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.366834 Potential: -603.743955 External: +0.000000 XC: -404.876677 Entropy (-ST): -1.673620 Local: +25.503586 -------------------------- Free energy: -548.423831 Extrapolated: -547.587021 Dipole-layer corrected work functions: 5.685188, 7.010835 eV Fermi level: -6.34801 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45033 0.49040 0 338 -6.37719 0.38163 0 339 -6.32380 0.29318 0 340 -6.30983 0.27046 1 337 -6.43039 0.46336 1 338 -6.38815 0.39935 1 339 -6.38093 0.38771 1 340 -6.34480 0.32798 No gap Forces in eV/Ang: 0 O -0.00278 0.01026 -0.35020 1 O -0.00102 -0.00433 0.49740 2 O -0.46276 0.00007 -0.66612 3 O 0.46554 0.00132 -0.66642 4 O -0.00443 -0.00416 0.00560 5 O -0.00051 -0.00699 0.28711 6 O 0.01091 -0.00081 -0.07515 7 O -0.01194 -0.00224 -0.07893 8 O 0.00135 -0.01969 -0.06646 9 O 0.00088 -0.00334 -0.01578 10 O 0.00823 -0.00102 0.03858 11 O -0.01018 -0.00236 0.02779 12 O -0.01006 -0.00510 0.01777 13 O 0.00692 0.01540 0.02282 14 O 0.00235 -0.02597 -0.35205 15 O 0.00014 -0.00153 0.48209 16 O -0.45240 -0.00459 -0.66102 17 O 0.45346 -0.00480 -0.66051 18 O -0.00057 -0.01044 -0.00794 19 O -0.01081 -0.17775 0.28284 20 O -0.03299 -0.01080 -0.04116 21 O 0.03078 -0.01440 -0.04898 22 O -0.00500 -0.01780 -0.01577 23 O -0.00549 0.00052 -0.01504 24 O 0.00995 -0.00244 0.00296 25 O -0.00104 -0.01126 0.00833 26 O 0.03435 0.01686 0.01513 27 O -0.01077 0.04297 -0.01595 28 O 0.00624 0.01553 0.02097 29 O 0.00063 -0.02248 -0.40571 30 O 0.00102 0.00788 0.54287 31 O -0.45557 0.00620 -0.66046 32 O 0.45578 0.00624 -0.66016 33 O -0.00493 -0.00553 0.00836 34 O -0.00794 -0.03398 0.50855 35 O -0.04518 0.00574 -0.02945 36 O 0.04284 0.00973 -0.03511 37 O 0.00013 0.01516 -0.00702 38 O -0.00444 -0.00359 0.02170 39 O -0.01707 -0.01693 0.03991 40 O 0.01633 -0.01393 0.02190 41 O -0.00643 0.04647 -0.01274 42 O 0.00706 0.01547 -0.01642 43 O -0.02952 0.01060 -0.03321 44 O -0.00006 0.01137 1.43021 45 O 0.00053 -0.00869 1.44105 46 O 0.00091 -0.00182 1.39870 47 Ru -0.00025 -0.00306 1.65374 48 Ru -0.00279 -0.01319 -2.40380 49 Ru 0.00419 0.05956 0.33230 50 Ru 0.00543 0.03959 -0.31492 51 Ru 0.00166 0.00486 -0.04430 52 Ru 0.00100 -0.00505 0.01788 53 Ru -0.00082 -0.01386 0.02223 54 Ru 0.00095 0.03524 0.03278 55 Ru -0.00114 0.00854 1.65554 56 Ru -0.00270 0.06818 -2.38380 57 Ru 0.00146 -0.05047 0.29016 58 Ru 0.00366 0.18771 -0.29892 59 Ru 0.00504 -0.01477 -0.01887 60 Ru 0.00612 -0.00646 0.01334 61 Ru -0.00714 0.00732 -0.00442 62 Ru -0.00010 0.00018 1.66820 63 Ru -0.00132 -0.05464 -2.37173 64 Ru -0.00431 -0.02534 0.33039 65 Ru 0.00260 -0.11934 -0.28590 66 Ru 0.00150 -0.01272 -0.00827 67 Ru 0.00283 -0.00801 0.00494 68 O -0.00150 0.04720 0.01607 69 O 0.00468 0.03136 -0.00109 70 O -0.00307 0.02043 0.00492 71 O 0.00488 0.00400 0.00796 72 Ti 0.00597 -0.00338 0.00924 73 Ti -0.00021 -0.01214 -0.00403 74 Ti -0.01192 -0.03319 -0.00652 75 H -0.03190 0.01593 0.03587 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196341 -0.006153 20.168240 ( 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 0.003467 0.021191 23.365723 ( 0.0000, 0.0000, 0.0000) 9 O 3.198716 -0.001989 22.728114 ( 0.0000, 0.0000, 0.0000) 10 O 1.252357 1.542535 21.392110 ( 0.0000, 0.0000, 0.0000) 11 O 5.136772 1.541572 21.395061 ( 0.0000, 0.0000, 0.0000) 12 O 0.009066 0.101221 25.941030 ( 0.0000, 0.0000, 0.0000) 13 O 4.450509 1.553237 24.663617 ( 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 3.196343 3.108128 20.159729 ( 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 0.000135 2.973358 23.322028 ( 0.0000, 0.0000, 0.0000) 23 O 3.201940 3.100554 22.765988 ( 0.0000, 0.0000, 0.0000) 24 O 1.229859 4.655602 21.422534 ( 0.0000, 0.0000, 0.0000) 25 O 5.157602 4.657770 21.419389 ( 0.0000, 0.0000, 0.0000) 26 O -0.007725 3.114357 25.948333 ( 0.0000, 0.0000, 0.0000) 27 O 4.468642 4.626739 24.744958 ( 0.0000, 0.0000, 0.0000) 28 O 1.948163 4.643166 24.731249 ( 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 3.192787 6.215228 20.180173 ( 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 0.000197 6.179660 23.408780 ( 0.0000, 0.0000, 0.0000) 38 O 3.197458 6.210323 22.543814 ( 0.0000, 0.0000, 0.0000) 39 O 1.223493 7.765993 21.429055 ( 0.0000, 0.0000, 0.0000) 40 O 5.164229 7.764518 21.427734 ( 0.0000, 0.0000, 0.0000) 41 O 0.007485 6.301521 25.987229 ( 0.0000, 0.0000, 0.0000) 42 O 4.439561 7.821318 24.750439 ( 0.0000, 0.0000, 0.0000) 43 O 1.969152 7.820437 24.747755 ( 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 -0.004653 0.004420 21.420694 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193471 1.554576 21.470929 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202111 -0.009485 24.952457 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005934 1.549000 24.585793 ( 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 -0.004280 3.099176 21.431847 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192766 4.638373 21.459786 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209872 3.135832 24.881133 ( 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 -0.003754 6.209424 21.446400 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193173 7.782453 21.462824 ( 0.0000, 0.0000, 0.0000) 68 O 3.188675 6.180548 26.818293 ( 0.0000, 0.0000, 0.0000) 69 O 3.162365 2.980395 26.566105 ( 0.0000, 0.0000, 0.0000) 70 O 3.191501 0.135893 26.623850 ( 0.0000, 0.0000, 0.0000) 71 O 1.960159 1.543230 24.644642 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.205034 6.212356 25.178195 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010364 4.907242 24.857227 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005469 7.907608 24.968446 ( 0.0000, 0.0000, 0.0000) 75 H 0.584130 2.970859 26.708931 ( 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 16:54:12 -3.26 +inf -547.622348 3 1 iter: 2 16:55:08 -2.72 -2.73 -552.441569 3 1 iter: 3 16:56:03 -2.86 -1.79 -547.598196 3 1 iter: 4 16:56:59 -3.66 -3.19 -547.595513 3 1 iter: 5 16:57:55 -4.39 -3.28 -547.593201 3 1 iter: 6 16:58:50 -4.75 -3.55 -547.590499 2 1 iter: 7 16:59:46 -4.98 -3.75 -547.588163 2 1 iter: 8 17:00:41 -5.68 -3.87 -547.591570 2 1 iter: 9 17:01:37 -5.56 -3.64 -547.587851 2 1 iter: 10 17:02:33 -5.79 -3.89 -547.587959 2 1 iter: 11 17:03:28 -5.82 -4.09 -547.589469 2 1 iter: 12 17:04:24 -6.19 -4.08 -547.588803 2 1 iter: 13 17:05:19 -6.45 -4.22 -547.588407 2 1 iter: 14 17:06:15 -6.76 -4.55 -547.588751 2 1 iter: 15 17:07:11 -7.03 -4.46 -547.588389 2 1 iter: 16 17:08:06 -7.47 -4.70 -547.588550 2 1 Converged after 16 iterations. Dipole moment: (-61.452992, -62.148815, -0.435374) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.124633 Potential: -603.553067 External: +0.000000 XC: -404.835697 Entropy (-ST): -1.673341 Local: +25.512252 -------------------------- Free energy: -548.425220 Extrapolated: -547.588550 Dipole-layer corrected work functions: 5.685049, 7.005938 eV Fermi level: -6.34549 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44789 0.49050 0 338 -6.37433 0.38106 0 339 -6.32152 0.29356 0 340 -6.30746 0.27070 1 337 -6.42823 0.46386 1 338 -6.38566 0.39938 1 339 -6.37838 0.38765 1 340 -6.34227 0.32796 No gap Forces in eV/Ang: 0 O -0.00277 0.00875 -0.34933 1 O -0.00093 -0.00410 0.49817 2 O -0.46294 0.00015 -0.66556 3 O 0.46573 0.00138 -0.66583 4 O -0.00475 -0.01048 0.00850 5 O 0.00017 -0.01384 0.28719 6 O 0.01094 -0.00233 -0.07483 7 O -0.01202 -0.00336 -0.07861 8 O -0.00187 0.00792 -0.03701 9 O 0.00316 -0.00587 -0.01971 10 O 0.02026 -0.00551 0.02595 11 O -0.01561 0.00000 0.01372 12 O -0.01474 0.01131 0.01084 13 O -0.02066 0.00728 0.03350 14 O 0.00229 -0.02618 -0.35136 15 O 0.00010 -0.00174 0.48237 16 O -0.45263 -0.00474 -0.66050 17 O 0.45367 -0.00490 -0.65996 18 O -0.00077 -0.01089 0.00452 19 O -0.00973 -0.18372 0.27672 20 O -0.03328 -0.00987 -0.04059 21 O 0.03102 -0.01433 -0.04886 22 O -0.00311 -0.01788 0.00003 23 O -0.00748 0.00250 0.00286 24 O 0.00968 -0.00472 -0.00071 25 O 0.00045 -0.01125 0.00448 26 O 0.03743 0.01467 -0.02273 27 O -0.02045 0.04758 -0.00967 28 O 0.00670 0.02174 0.02009 29 O 0.00065 -0.02319 -0.40520 30 O 0.00135 0.00797 0.54339 31 O -0.45595 0.00621 -0.65977 32 O 0.45616 0.00622 -0.65946 33 O -0.00022 -0.00597 0.00382 34 O -0.00844 -0.03689 0.50910 35 O -0.04586 0.00527 -0.02791 36 O 0.04339 0.00974 -0.03404 37 O 0.00056 0.00391 -0.01095 38 O -0.00254 -0.00313 0.02179 39 O 0.00023 -0.01351 0.02149 40 O 0.00465 -0.01095 0.01116 41 O -0.01490 0.03982 -0.00889 42 O -0.04082 0.01052 -0.00726 43 O 0.02383 0.00575 -0.01754 44 O -0.00003 0.01140 1.42875 45 O 0.00053 -0.00861 1.44027 46 O 0.00088 -0.00176 1.39756 47 Ru -0.00021 -0.00302 1.65436 48 Ru -0.00283 -0.01348 -2.40410 49 Ru 0.00384 0.05954 0.33837 50 Ru 0.00526 0.04111 -0.32041 51 Ru 0.00225 -0.00363 -0.01999 52 Ru -0.00433 -0.00298 0.00516 53 Ru -0.00497 -0.00159 0.00155 54 Ru 0.00983 0.02868 0.02459 55 Ru -0.00114 0.00867 1.65624 56 Ru -0.00267 0.06837 -2.38426 57 Ru 0.00138 -0.05079 0.28711 58 Ru 0.00358 0.18807 -0.30434 59 Ru -0.00182 -0.01359 0.00255 60 Ru 0.00653 0.00062 0.00109 61 Ru 0.00510 -0.03200 -0.01980 62 Ru -0.00007 0.00001 1.66919 63 Ru -0.00142 -0.05448 -2.37114 64 Ru -0.00510 -0.02668 0.33383 65 Ru 0.00265 -0.11778 -0.28756 66 Ru 0.00255 -0.00608 0.01471 67 Ru 0.00434 -0.00520 0.01623 68 O -0.00038 0.04419 0.00991 69 O -0.00070 0.01996 0.00526 70 O -0.00521 0.00828 0.00130 71 O 0.02663 0.00478 0.02146 72 Ti 0.00106 0.02928 0.00516 73 Ti 0.00656 -0.01903 -0.00316 74 Ti -0.00682 -0.01413 -0.02583 75 H -0.03756 0.01089 0.03298 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196056 -0.007764 20.169985 ( 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 0.003975 0.020352 23.366590 ( 0.0000, 0.0000, 0.0000) 9 O 3.198750 -0.002267 22.726806 ( 0.0000, 0.0000, 0.0000) 10 O 1.252587 1.540016 21.394011 ( 0.0000, 0.0000, 0.0000) 11 O 5.137409 1.538821 21.396512 ( 0.0000, 0.0000, 0.0000) 12 O 0.009456 0.106535 25.950182 ( 0.0000, 0.0000, 0.0000) 13 O 4.452186 1.556110 24.663953 ( 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 3.196673 3.106466 20.158415 ( 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 0.000394 2.972438 23.318619 ( 0.0000, 0.0000, 0.0000) 23 O 3.202551 3.099497 22.767433 ( 0.0000, 0.0000, 0.0000) 24 O 1.231014 4.652925 21.420992 ( 0.0000, 0.0000, 0.0000) 25 O 5.157072 4.654338 21.418360 ( 0.0000, 0.0000, 0.0000) 26 O -0.005179 3.119182 25.947563 ( 0.0000, 0.0000, 0.0000) 27 O 4.468984 4.632681 24.746705 ( 0.0000, 0.0000, 0.0000) 28 O 1.948918 4.647869 24.736315 ( 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 3.191668 6.214160 20.180879 ( 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 0.000296 6.177382 23.409286 ( 0.0000, 0.0000, 0.0000) 38 O 3.197083 6.206669 22.544843 ( 0.0000, 0.0000, 0.0000) 39 O 1.221721 7.761212 21.434364 ( 0.0000, 0.0000, 0.0000) 40 O 5.165449 7.760127 21.431259 ( 0.0000, 0.0000, 0.0000) 41 O 0.008557 6.312743 25.989964 ( 0.0000, 0.0000, 0.0000) 42 O 4.442750 7.825941 24.749090 ( 0.0000, 0.0000, 0.0000) 43 O 1.967542 7.824552 24.744065 ( 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 -0.004495 0.001823 21.420576 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194317 1.554210 21.472545 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202800 -0.006505 24.953682 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006509 1.552312 24.587219 ( 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 -0.003418 3.096811 21.429780 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193091 4.635246 21.460883 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209393 3.141594 24.882419 ( 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 -0.004049 6.205464 21.445869 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192616 7.779567 21.463677 ( 0.0000, 0.0000, 0.0000) 68 O 3.188396 6.185728 26.821613 ( 0.0000, 0.0000, 0.0000) 69 O 3.164096 2.980990 26.566908 ( 0.0000, 0.0000, 0.0000) 70 O 3.192355 0.140157 26.625151 ( 0.0000, 0.0000, 0.0000) 71 O 1.960157 1.545756 24.644314 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.206772 6.216488 25.181358 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.011131 4.917684 24.862947 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006107 7.917595 24.972814 ( 0.0000, 0.0000, 0.0000) 75 H 0.566446 2.972330 26.724294 ( 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 17:10:13 -2.43 +inf -547.729782 3 1 iter: 2 17:11:09 -2.16 -2.46 -563.039572 3 1 iter: 3 17:12:04 -2.37 -1.54 -547.706338 3 1 iter: 4 17:13:00 -3.06 -2.69 -547.611929 3 1 iter: 5 17:13:55 -3.66 -3.06 -547.600952 3 1 iter: 6 17:14:51 -4.06 -3.31 -547.597203 3 1 iter: 7 17:15:47 -4.40 -3.32 -547.590391 2 1 iter: 8 17:16:42 -4.96 -3.59 -547.596260 3 1 iter: 9 17:17:38 -4.89 -3.36 -547.588472 2 1 iter: 10 17:18:33 -5.21 -3.44 -547.589588 2 1 iter: 11 17:19:29 -5.26 -3.77 -547.588687 2 1 iter: 12 17:20:24 -5.44 -3.80 -547.589388 2 1 iter: 13 17:21:20 -5.60 -4.01 -547.589829 2 1 iter: 14 17:22:15 -5.83 -3.91 -547.590335 3 1 iter: 15 17:23:11 -6.25 -4.02 -547.588926 2 1 iter: 16 17:24:07 -6.65 -4.05 -547.589769 2 1 iter: 17 17:25:02 -6.84 -4.35 -547.589484 2 1 iter: 18 17:25:58 -6.45 -4.33 -547.589992 2 1 iter: 19 17:26:53 -6.52 -4.41 -547.589915 2 1 iter: 20 17:27:49 -6.86 -4.58 -547.589823 2 1 iter: 21 17:28:44 -7.02 -4.49 -547.589630 2 1 iter: 22 17:29:40 -7.14 -4.65 -547.590139 2 1 iter: 23 17:30:35 -7.32 -4.45 -547.589773 2 1 iter: 24 17:31:31 -7.57 -4.99 -547.589893 2 1 Converged after 24 iterations. Dipole moment: (-61.853583, -62.148631, -0.431008) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.535059 Potential: -603.074755 External: +0.000000 XC: -404.733513 Entropy (-ST): -1.672266 Local: +25.519448 -------------------------- Free energy: -548.426026 Extrapolated: -547.589893 Dipole-layer corrected work functions: 5.685094, 6.992735 eV Fermi level: -6.33891 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44167 0.49096 0 338 -6.36708 0.37997 0 339 -6.31510 0.29384 0 340 -6.30069 0.27039 1 337 -6.42210 0.46450 1 338 -6.37920 0.39959 1 339 -6.37172 0.38753 1 340 -6.33575 0.32805 No gap Forces in eV/Ang: 0 O -0.00273 0.00557 -0.34771 1 O -0.00077 -0.00410 0.50126 2 O -0.46207 0.00022 -0.66640 3 O 0.46487 0.00140 -0.66666 4 O -0.00436 -0.02065 0.01592 5 O 0.00079 -0.02644 0.29461 6 O 0.01128 -0.00561 -0.07485 7 O -0.01232 -0.00597 -0.07915 8 O -0.00577 0.04414 -0.00477 9 O 0.00624 -0.00656 -0.02123 10 O 0.03030 -0.00518 0.01007 11 O -0.01852 0.01271 -0.00693 12 O -0.01980 -0.00114 -0.02106 13 O -0.04706 -0.01562 0.03932 14 O 0.00208 -0.02786 -0.35082 15 O -0.00003 -0.00193 0.48328 16 O -0.45169 -0.00488 -0.66162 17 O 0.45270 -0.00494 -0.66100 18 O -0.00135 -0.00694 0.02097 19 O -0.00807 -0.19775 0.26761 20 O -0.03230 -0.00947 -0.04005 21 O 0.02986 -0.01488 -0.04877 22 O 0.00112 -0.02687 0.02609 23 O -0.00919 0.00811 0.02959 24 O 0.00566 0.00183 -0.00237 25 O 0.00762 -0.00299 0.00629 26 O 0.03499 0.01565 0.01647 27 O -0.04184 0.04396 -0.00071 28 O 0.00708 0.01750 0.01217 29 O 0.00077 -0.02455 -0.40451 30 O 0.00195 0.00897 0.54518 31 O -0.45522 0.00613 -0.66044 32 O 0.45547 0.00606 -0.66011 33 O 0.00950 -0.00579 -0.00440 34 O -0.00872 -0.04554 0.51047 35 O -0.04751 0.00444 -0.02748 36 O 0.04474 0.00927 -0.03429 37 O 0.00208 -0.01621 -0.00883 38 O 0.00140 0.00088 0.01633 39 O 0.03154 0.01302 -0.02504 40 O -0.00891 0.01733 -0.00361 41 O -0.03030 -0.01514 -0.00438 42 O -0.08844 -0.00152 0.00948 43 O 0.08181 -0.01904 0.02023 44 O 0.00004 0.01116 1.42948 45 O 0.00056 -0.00827 1.44298 46 O 0.00084 -0.00130 1.39919 47 Ru -0.00016 -0.00309 1.65244 48 Ru -0.00289 -0.01476 -2.40336 49 Ru 0.00335 0.05892 0.35001 50 Ru 0.00473 0.04207 -0.32744 51 Ru 0.00344 -0.00942 0.02006 52 Ru -0.01061 -0.00724 -0.00721 53 Ru -0.00645 0.01968 -0.01324 54 Ru 0.01115 -0.00537 -0.01715 55 Ru -0.00116 0.00883 1.65425 56 Ru -0.00264 0.06886 -2.38473 57 Ru 0.00186 -0.05188 0.28310 58 Ru 0.00405 0.19296 -0.31249 59 Ru -0.00952 -0.01585 0.03853 60 Ru 0.00579 0.00840 -0.01222 61 Ru 0.03121 -0.06033 -0.02144 62 Ru -0.00003 -0.00007 1.66752 63 Ru -0.00161 -0.05374 -2.36914 64 Ru -0.00795 -0.03058 0.33932 65 Ru 0.00311 -0.11346 -0.29027 66 Ru 0.00812 0.01308 0.04997 67 Ru 0.00687 -0.00365 0.03246 68 O -0.00055 0.03178 0.01415 69 O -0.00294 0.01504 0.00211 70 O -0.00551 0.00099 -0.01545 71 O 0.04347 0.00255 0.03004 72 Ti -0.00809 0.06021 -0.00401 73 Ti 0.00458 -0.01386 -0.03288 74 Ti -0.00218 -0.01140 -0.06322 75 H -0.07282 0.02437 -0.03652 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196029 -0.007813 20.170018 ( 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 0.003599 0.020689 23.365884 ( 0.0000, 0.0000, 0.0000) 9 O 3.198752 -0.002167 22.727392 ( 0.0000, 0.0000, 0.0000) 10 O 1.252966 1.540340 21.393869 ( 0.0000, 0.0000, 0.0000) 11 O 5.137260 1.539326 21.396063 ( 0.0000, 0.0000, 0.0000) 12 O 0.008976 0.104808 25.946889 ( 0.0000, 0.0000, 0.0000) 13 O 4.451039 1.555851 24.664320 ( 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 3.196652 3.106640 20.158958 ( 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 0.000151 2.972092 23.319300 ( 0.0000, 0.0000, 0.0000) 23 O 3.202382 3.099701 22.767513 ( 0.0000, 0.0000, 0.0000) 24 O 1.230957 4.653450 21.421315 ( 0.0000, 0.0000, 0.0000) 25 O 5.157312 4.654789 21.418792 ( 0.0000, 0.0000, 0.0000) 26 O -0.005004 3.118344 25.947870 ( 0.0000, 0.0000, 0.0000) 27 O 4.467996 4.632931 24.746099 ( 0.0000, 0.0000, 0.0000) 28 O 1.948849 4.647749 24.736117 ( 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 3.191819 6.214335 20.180974 ( 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 0.000149 6.178026 23.409586 ( 0.0000, 0.0000, 0.0000) 38 O 3.197097 6.207075 22.545245 ( 0.0000, 0.0000, 0.0000) 39 O 1.222291 7.761708 21.433900 ( 0.0000, 0.0000, 0.0000) 40 O 5.165068 7.760655 21.430772 ( 0.0000, 0.0000, 0.0000) 41 O 0.008109 6.310127 25.989750 ( 0.0000, 0.0000, 0.0000) 42 O 4.441232 7.825826 24.749259 ( 0.0000, 0.0000, 0.0000) 43 O 1.968542 7.824270 24.744263 ( 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 -0.004434 0.001944 21.420736 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194242 1.553992 21.472504 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202492 -0.006235 24.953494 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006311 1.551834 24.587405 ( 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 -0.003510 3.096879 21.430363 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193209 4.635804 21.460834 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209430 3.140517 24.882155 ( 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 -0.003968 6.206097 21.446247 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192696 7.780040 21.464381 ( 0.0000, 0.0000, 0.0000) 68 O 3.188283 6.185989 26.821280 ( 0.0000, 0.0000, 0.0000) 69 O 3.164127 2.982299 26.566992 ( 0.0000, 0.0000, 0.0000) 70 O 3.192003 0.140010 26.624915 ( 0.0000, 0.0000, 0.0000) 71 O 1.960523 1.545847 24.644863 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.206333 6.217337 25.180811 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010920 4.915087 24.861722 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005913 7.913732 24.970665 ( 0.0000, 0.0000, 0.0000) 75 H 0.569096 2.973641 26.721897 ( 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 17:33:37 -3.60 +inf -547.624670 3 1 iter: 2 17:34:33 -2.86 -2.75 -551.404794 3 1 iter: 3 17:35:29 -3.03 -1.84 -547.598233 3 1 iter: 4 17:36:25 -3.93 -3.07 -547.596796 3 1 iter: 5 17:37:20 -4.54 -3.53 -547.593116 3 1 iter: 6 17:38:16 -4.92 -3.70 -547.591452 2 1 iter: 7 17:39:11 -5.27 -4.01 -547.590864 2 1 iter: 8 17:40:07 -5.68 -4.16 -547.591731 2 1 iter: 9 17:41:02 -5.68 -3.95 -547.589897 2 1 iter: 10 17:41:58 -6.21 -4.07 -547.591061 2 1 iter: 11 17:42:53 -6.37 -4.26 -547.590596 2 1 iter: 12 17:43:49 -6.59 -4.39 -547.590338 2 1 iter: 13 17:44:45 -6.68 -4.36 -547.590860 2 1 iter: 14 17:45:40 -6.80 -4.47 -547.590758 2 1 iter: 15 17:46:35 -7.28 -4.62 -547.590452 2 1 iter: 16 17:47:31 -7.46 -4.66 -547.590757 2 1 Converged after 16 iterations. Dipole moment: (-61.748089, -62.162310, -0.431953) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.633232 Potential: -603.148301 External: +0.000000 XC: -404.756181 Entropy (-ST): -1.672212 Local: +25.516600 -------------------------- Free energy: -548.426863 Extrapolated: -547.590757 Dipole-layer corrected work functions: 5.684830, 6.995337 eV Fermi level: -6.34008 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44276 0.49086 0 338 -6.36841 0.38024 0 339 -6.31630 0.29387 0 340 -6.30201 0.27063 1 337 -6.42328 0.46452 1 338 -6.38005 0.39907 1 339 -6.37287 0.38749 1 340 -6.33688 0.32799 No gap Forces in eV/Ang: 0 O -0.00273 0.00603 -0.34808 1 O -0.00074 -0.00390 0.50107 2 O -0.46269 0.00021 -0.66515 3 O 0.46549 0.00140 -0.66540 4 O -0.00381 -0.01734 0.01036 5 O 0.00144 -0.02582 0.29552 6 O 0.01065 -0.00508 -0.07432 7 O -0.01178 -0.00542 -0.07843 8 O -0.00348 0.03531 0.00253 9 O 0.00590 -0.00355 -0.02036 10 O 0.02102 -0.00682 0.01262 11 O -0.01583 0.00613 -0.00094 12 O -0.01922 -0.00471 -0.01099 13 O -0.01959 -0.01304 0.03356 14 O 0.00213 -0.02741 -0.35082 15 O 0.00001 -0.00180 0.48284 16 O -0.45237 -0.00490 -0.66030 17 O 0.45339 -0.00498 -0.65968 18 O -0.00148 -0.00555 0.01200 19 O -0.00772 -0.19604 0.27162 20 O -0.03301 -0.00979 -0.04008 21 O 0.03062 -0.01516 -0.04888 22 O 0.00024 -0.02350 0.02363 23 O -0.00730 0.00801 0.01867 24 O 0.00204 -0.00204 0.00067 25 O 0.00729 -0.00386 0.00668 26 O -0.01738 0.01873 -0.01272 27 O -0.03132 0.03451 0.00320 28 O 0.00405 0.00766 0.01220 29 O 0.00077 -0.02491 -0.40480 30 O 0.00187 0.00880 0.54481 31 O -0.45585 0.00617 -0.65926 32 O 0.45609 0.00611 -0.65892 33 O 0.00978 -0.00186 -0.00196 34 O -0.00876 -0.04417 0.51222 35 O -0.04738 0.00450 -0.02747 36 O 0.04465 0.00929 -0.03414 37 O 0.00223 -0.01818 -0.00637 38 O 0.00201 0.00353 0.01468 39 O 0.01995 0.00959 -0.01498 40 O -0.00212 0.01288 0.00219 41 O -0.02687 -0.00673 -0.01746 42 O -0.05538 0.00019 0.00704 43 O 0.04335 -0.01373 0.01571 44 O 0.00003 0.01124 1.42819 45 O 0.00057 -0.00831 1.44107 46 O 0.00081 -0.00130 1.39758 47 Ru -0.00015 -0.00303 1.65461 48 Ru -0.00292 -0.01440 -2.40291 49 Ru 0.00322 0.05773 0.35101 50 Ru 0.00467 0.04203 -0.32635 51 Ru 0.00327 0.00100 0.00621 52 Ru -0.00684 -0.00371 -0.00487 53 Ru -0.00732 0.01093 -0.00409 54 Ru 0.00814 -0.01257 -0.01798 55 Ru -0.00115 0.00879 1.65658 56 Ru -0.00263 0.06863 -2.38400 57 Ru 0.00168 -0.05265 0.28801 58 Ru 0.00398 0.19207 -0.30999 59 Ru -0.00439 -0.01007 0.02795 60 Ru 0.00404 0.00443 -0.00589 61 Ru 0.02250 -0.02514 -0.00978 62 Ru -0.00003 -0.00013 1.66992 63 Ru -0.00156 -0.05399 -2.36917 64 Ru -0.00766 -0.02876 0.34027 65 Ru 0.00286 -0.11367 -0.28949 66 Ru 0.00813 0.00882 0.03311 67 Ru 0.00705 -0.00803 0.01637 68 O -0.00182 0.03179 0.00805 69 O -0.00154 0.00224 -0.00256 70 O -0.00783 0.00169 -0.00965 71 O 0.02228 -0.00038 0.02454 72 Ti -0.00828 0.03834 0.00973 73 Ti 0.00120 -0.00981 -0.02390 74 Ti -0.00283 0.00841 -0.04444 75 H -0.03799 0.01629 -0.00290 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O H O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195880 -0.008416 20.170390 ( 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 0.003321 0.021762 23.365118 ( 0.0000, 0.0000, 0.0000) 9 O 3.198901 -0.002228 22.727104 ( 0.0000, 0.0000, 0.0000) 10 O 1.253776 1.540220 21.394405 ( 0.0000, 0.0000, 0.0000) 11 O 5.136743 1.539612 21.395969 ( 0.0000, 0.0000, 0.0000) 12 O 0.008184 0.103897 25.944953 ( 0.0000, 0.0000, 0.0000) 13 O 4.450022 1.555685 24.665530 ( 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 3.196619 3.106457 20.159434 ( 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 -0.000027 2.971147 23.319982 ( 0.0000, 0.0000, 0.0000) 23 O 3.202117 3.099974 22.767916 ( 0.0000, 0.0000, 0.0000) 24 O 1.231067 4.653568 21.421496 ( 0.0000, 0.0000, 0.0000) 25 O 5.157631 4.654718 21.419249 ( 0.0000, 0.0000, 0.0000) 26 O -0.005222 3.118607 25.947424 ( 0.0000, 0.0000, 0.0000) 27 O 4.466486 4.634614 24.745829 ( 0.0000, 0.0000, 0.0000) 28 O 1.949045 4.648213 24.736637 ( 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 3.192072 6.214324 20.181076 ( 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 0.000080 6.178003 23.409741 ( 0.0000, 0.0000, 0.0000) 38 O 3.197118 6.207208 22.546007 ( 0.0000, 0.0000, 0.0000) 39 O 1.222912 7.761892 21.433835 ( 0.0000, 0.0000, 0.0000) 40 O 5.164968 7.760998 21.430898 ( 0.0000, 0.0000, 0.0000) 41 O 0.007172 6.309048 25.989190 ( 0.0000, 0.0000, 0.0000) 42 O 4.439304 7.826207 24.749422 ( 0.0000, 0.0000, 0.0000) 43 O 1.969794 7.824098 24.744412 ( 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 -0.004290 0.001944 21.420728 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194110 1.553685 21.472568 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202151 -0.005619 24.953424 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006377 1.551622 24.587556 ( 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 -0.003578 3.096397 21.431140 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193435 4.636015 21.460802 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209899 3.139820 24.881970 ( 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 -0.003721 6.206378 21.447260 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192906 7.779911 21.465255 ( 0.0000, 0.0000, 0.0000) 68 O 3.188123 6.187490 26.821518 ( 0.0000, 0.0000, 0.0000) 69 O 3.164297 2.983405 26.567075 ( 0.0000, 0.0000, 0.0000) 70 O 3.191611 0.140310 26.624634 ( 0.0000, 0.0000, 0.0000) 71 O 1.961293 1.546143 24.645862 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.205980 6.219089 25.180975 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010853 4.913398 24.860968 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005699 7.911547 24.968399 ( 0.0000, 0.0000, 0.0000) 75 H 0.568716 2.975238 26.721253 ( 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 17:49:37 -3.70 +inf -547.650997 2 1 iter: 2 17:50:33 -2.61 -2.63 -554.468262 3 1 iter: 3 17:51:29 -2.79 -1.71 -547.605905 3 1 iter: 4 17:52:25 -3.66 -3.07 -547.606370 3 1 iter: 5 17:53:20 -4.16 -3.25 -547.595996 3 1 iter: 6 17:54:16 -4.59 -3.51 -547.593609 2 1 iter: 7 17:55:11 -4.89 -3.83 -547.591492 2 1 iter: 8 17:56:07 -5.54 -4.07 -547.594197 2 1 iter: 9 17:57:02 -5.55 -3.73 -547.591385 2 1 iter: 10 17:57:58 -5.92 -4.19 -547.591524 2 1 iter: 11 17:58:53 -6.11 -4.30 -547.591560 2 1 iter: 12 17:59:49 -6.39 -4.27 -547.591983 2 1 iter: 13 18:00:44 -6.65 -4.35 -547.591544 2 1 iter: 14 18:01:40 -6.95 -4.71 -547.591790 2 1 iter: 15 18:02:35 -7.10 -4.55 -547.591315 2 1 iter: 16 18:03:30 -7.52 -4.61 -547.591588 2 1 Converged after 16 iterations. Dipole moment: (-61.619615, -62.209888, -0.432064) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.771309 Potential: -603.259061 External: +0.000000 XC: -404.783003 Entropy (-ST): -1.672161 Local: +25.515247 -------------------------- Free energy: -548.427669 Extrapolated: -547.591588 Dipole-layer corrected work functions: 5.685047, 6.995893 eV Fermi level: -6.34047 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44307 0.49076 0 338 -6.36883 0.38028 0 339 -6.31673 0.29395 0 340 -6.30254 0.27086 1 337 -6.42379 0.46469 1 338 -6.38041 0.39903 1 339 -6.37321 0.38742 1 340 -6.33712 0.32774 No gap Forces in eV/Ang: 0 O -0.00268 0.00605 -0.34882 1 O -0.00061 -0.00386 0.50157 2 O -0.46307 0.00007 -0.66526 3 O 0.46585 0.00126 -0.66551 4 O -0.00205 -0.01363 0.00739 5 O 0.00205 -0.02492 0.29663 6 O 0.01012 -0.00539 -0.07361 7 O -0.01134 -0.00560 -0.07771 8 O -0.00305 0.02513 0.00795 9 O 0.00499 -0.00249 -0.00883 10 O 0.00782 -0.00600 0.00824 11 O -0.00599 0.00252 -0.00058 12 O -0.01421 -0.01328 -0.02035 13 O 0.00190 -0.01050 0.01859 14 O 0.00218 -0.02693 -0.35103 15 O 0.00007 -0.00183 0.48301 16 O -0.45284 -0.00488 -0.66034 17 O 0.45384 -0.00501 -0.65974 18 O -0.00159 -0.00215 0.00407 19 O -0.00711 -0.19690 0.27617 20 O -0.03343 -0.01030 -0.04006 21 O 0.03105 -0.01534 -0.04877 22 O -0.00110 -0.00657 0.01925 23 O -0.00305 0.00462 0.01506 24 O -0.00136 -0.00306 0.00500 25 O 0.00727 -0.00325 0.00924 26 O -0.01853 0.02280 -0.02758 27 O -0.01848 0.02213 0.00489 28 O -0.00323 -0.00314 0.01084 29 O 0.00076 -0.02526 -0.40536 30 O 0.00175 0.00900 0.54487 31 O -0.45623 0.00631 -0.65933 32 O 0.45644 0.00627 -0.65898 33 O 0.01077 -0.00265 0.00318 34 O -0.00854 -0.04321 0.51728 35 O -0.04719 0.00464 -0.02789 36 O 0.04452 0.00900 -0.03452 37 O 0.00250 -0.00314 0.00128 38 O 0.00320 0.00274 0.01280 39 O 0.01039 0.00637 -0.00854 40 O 0.00320 0.00753 0.00552 41 O -0.02471 0.00122 -0.02956 42 O -0.01980 0.00209 0.00228 43 O 0.00146 -0.00612 0.01001 44 O 0.00005 0.01139 1.42736 45 O 0.00061 -0.00846 1.44017 46 O 0.00076 -0.00108 1.39683 47 Ru -0.00013 -0.00303 1.65492 48 Ru -0.00299 -0.01458 -2.40401 49 Ru 0.00284 0.05619 0.35493 50 Ru 0.00445 0.04275 -0.32541 51 Ru 0.00236 0.00971 -0.00410 52 Ru -0.00230 0.00523 -0.00776 53 Ru -0.00465 0.00020 -0.00039 54 Ru 0.00493 -0.02162 0.00020 55 Ru -0.00112 0.00860 1.65687 56 Ru -0.00260 0.06858 -2.38474 57 Ru 0.00147 -0.05328 0.29073 58 Ru 0.00402 0.19227 -0.30632 59 Ru 0.00081 -0.00111 0.01060 60 Ru 0.00139 0.00023 -0.00088 61 Ru 0.00553 0.01767 -0.00095 62 Ru -0.00003 -0.00004 1.67022 63 Ru -0.00148 -0.05385 -2.37035 64 Ru -0.00723 -0.02824 0.34162 65 Ru 0.00253 -0.11506 -0.28778 66 Ru 0.00681 0.00207 -0.00011 67 Ru 0.00723 -0.00938 -0.00492 68 O -0.00578 0.02938 0.01595 69 O -0.00187 -0.00268 -0.00201 70 O -0.01134 0.00068 0.00358 71 O 0.00023 -0.00114 0.01538 72 Ti -0.01060 0.01868 0.01207 73 Ti 0.00018 -0.00204 -0.00994 74 Ti -0.00366 0.02717 -0.02164 75 H -0.02959 0.01311 0.01473 Writing to Ti-ABC-OH3-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.201 3.200 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 391.465 391.465 1.1% | Hamiltonian: 15.156 0.004 0.0% | Atomic: 1.955 0.023 0.0% | XC Correction: 1.931 1.931 0.0% | Calculate atomic Hamiltonians: 0.241 0.241 0.0% | Communicate: 6.430 6.430 0.0% | Hartree integrate/restrict: 0.122 0.122 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.040 1.517 0.0% | Communicate bwd 0: 0.465 0.465 0.0% | Communicate bwd 1: 0.505 0.505 0.0% | Communicate fwd 0: 0.450 0.450 0.0% | Communicate fwd 1: 0.541 0.541 0.0% | fft: 0.256 0.256 0.0% | fft2: 0.306 0.306 0.0% | XC 3D grid: 2.350 2.350 0.0% | vbar: 0.014 0.014 0.0% | LCAO initialization: 50.654 5.184 0.0% | LCAO eigensolver: 24.298 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.562 6.562 0.0% | Orbital Layouts: 17.642 17.642 0.1% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.071 0.071 0.0% | LCAO to grid: 17.808 17.808 0.1% | Set positions (LCAO WFS): 3.363 2.660 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: 0.365 0.365 0.0% | mktci: 0.331 0.331 0.0% | Redistribute: 0.038 0.038 0.0% | SCF-cycle: 32845.215 1.366 0.0% | Davidson: 32290.420 5510.590 15.9% |-----| Apply hamiltonian: 793.243 793.243 2.3% || Subspace diag: 4673.442 0.350 0.0% | calc_h_matrix: 1901.617 1241.379 3.6% || Apply hamiltonian: 660.238 660.238 1.9% || diagonalize: 280.391 280.391 0.8% | rotate_psi: 2491.085 2491.085 7.2% |--| calc. matrices: 13234.149 9072.163 26.2% |---------| Apply hamiltonian: 4161.985 4161.985 12.0% |----| diagonalize: 3108.851 3108.851 9.0% |---| rotate_psi: 4970.146 4970.146 14.4% |-----| Density: 72.143 0.018 0.0% | Atomic density matrices: 8.758 8.758 0.0% | Mix: 2.697 2.697 0.0% | Multipole moments: 0.578 0.578 0.0% | Pseudo density: 60.091 60.079 0.2% | Symmetrize density: 0.012 0.012 0.0% | Hamiltonian: 328.165 0.080 0.0% | Atomic: 42.439 0.529 0.0% | XC Correction: 41.910 41.910 0.1% | Calculate atomic Hamiltonians: 5.187 5.187 0.0% | Communicate: 137.858 137.858 0.4% | Hartree integrate/restrict: 2.679 2.679 0.0% | Poisson: 88.356 33.196 0.1% | Communicate bwd 0: 10.140 10.140 0.0% | Communicate bwd 1: 11.201 11.201 0.0% | Communicate fwd 0: 9.773 9.773 0.0% | Communicate fwd 1: 11.804 11.804 0.0% | fft: 5.496 5.496 0.0% | fft2: 6.746 6.746 0.0% | XC 3D grid: 51.252 51.252 0.1% | vbar: 0.314 0.314 0.0% | Orthonormalize: 153.121 0.030 0.0% | calc_s_matrix: 26.958 26.958 0.1% | inverse-cholesky: 69.620 69.620 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 56.510 56.510 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1259.733 1259.733 3.6% || ------------------------------------------------------------------- Total: 34565.463 100.0% Memory usage: 513.29 MiB Date: Tue Aug 22 18:03:46 2023