___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node420.cluster Date: Tue Aug 22 08:40:50 2023 Arch: x86_64 Pid: 12964 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Reference energy: -2764248.265035 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.73 MiB Calculator: 229.97 MiB Density: 6.18 MiB Arrays: 1.56 MiB Localized functions: 4.03 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 222.50 MiB Arrays psit_nG: 145.90 MiB Eigensolver: 75.51 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 77 Number of atomic orbitals: 1377 Number of bands in calculation: 415 Bands to converge: occupied states only Number of valence electrons: 685 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 415 bands from LCAO basis set O H O OTi O Ti O OTi O O Ru O ORu O O O Ru Ru Ru O O ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O 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 O 0.699740 3.046245 26.557507 ( 0.0000, 0.0000, 0.0000) 76 H -0.000260 3.046245 27.257507 ( 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 08:42:52 +0.49 +inf -768.074054 3 1 iter: 2 08:43:53 +2.40 -0.98 -3210.309878 35 1 iter: 3 08:44:54 +0.89 -0.51 -471.998218 4 1 iter: 4 08:45:54 +1.22 -0.94 -428.228932 35 1 iter: 5 08:46:54 +0.98 -1.04 -518.452213 3 1 iter: 6 08:47:55 +1.17 -1.05 -477.424771 35 1 iter: 7 08:48:55 +1.39 -1.15 -478.823224 36 1 iter: 8 08:49:56 +1.18 -1.26 -509.058725 38 1 iter: 9 08:50:56 +1.09 -1.39 -546.122287 4 1 iter: 10 08:51:56 +0.87 -1.31 -546.606323 4 1 iter: 11 08:52:56 +0.49 -1.42 -553.899320 4 1 iter: 12 08:53:56 +0.31 -1.35 -553.750103 35 1 iter: 13 08:54:57 +0.15 -1.41 -557.339507 3 1 iter: 14 08:55:57 -0.11 -1.41 -560.342799 4 1 iter: 15 08:56:58 -0.02 -1.37 -568.848725 4 1 iter: 16 08:57:58 -0.15 -1.38 -584.065659 3 1 iter: 17 08:58:58 -0.55 -1.30 -558.015974 3 1 iter: 18 08:59:59 -0.91 -1.40 -565.250912 33 1 iter: 19 09:00:59 -0.71 -1.31 -560.239445 36 1 iter: 20 09:01:59 -0.86 -1.40 -544.071953 30 1 iter: 21 09:02:59 -1.29 -1.54 -542.693224 4 1 iter: 22 09:03:59 -1.68 -1.58 -542.973793 4 1 iter: 23 09:04:59 -1.92 -1.58 -542.245026 3 1 iter: 24 09:05:59 -1.86 -1.62 -542.520174 4 1 iter: 25 09:07:00 -1.81 -1.65 -549.434923 4 1 iter: 26 09:08:00 -1.84 -1.55 -543.307843 3 1 iter: 27 09:09:00 -2.09 -1.70 -541.986682 4 1 iter: 28 09:10:00 -2.16 -1.86 -542.335124 2 1 iter: 29 09:11:00 -2.32 -1.91 -542.382891 3 1 iter: 30 09:12:00 -2.35 -2.03 -543.108377 4 1 iter: 31 09:13:00 -2.53 -2.07 -542.468939 4 1 iter: 32 09:14:00 -2.77 -2.17 -542.266244 3 1 iter: 33 09:15:00 -3.10 -2.16 -541.759195 3 1 iter: 34 09:16:00 -2.90 -2.48 -541.736492 3 1 iter: 35 09:17:01 -3.42 -2.52 -541.724539 3 1 iter: 36 09:18:01 -3.35 -2.59 -541.724505 3 1 iter: 37 09:19:01 -3.43 -2.58 -541.705569 3 1 iter: 38 09:20:02 -3.37 -2.51 -541.660797 3 1 iter: 39 09:21:02 -3.59 -2.90 -541.633403 3 1 iter: 40 09:22:02 -3.88 -3.16 -541.628182 3 1 iter: 41 09:23:03 -4.55 -2.98 -541.625615 3 1 iter: 42 09:24:03 -4.73 -3.24 -541.626176 3 1 iter: 43 09:25:03 -4.90 -3.28 -541.627120 2 1 iter: 44 09:26:04 -5.00 -3.34 -541.633047 2 1 iter: 45 09:27:04 -5.63 -3.42 -541.628224 3 1 iter: 46 09:28:05 -5.51 -3.46 -541.629291 2 1 iter: 47 09:29:05 -5.31 -3.50 -541.633140 3 1 iter: 48 09:30:05 -5.62 -3.56 -541.631928 2 1 iter: 49 09:31:06 -5.81 -3.67 -541.631086 2 1 iter: 50 09:32:06 -5.83 -3.80 -541.634747 2 1 iter: 51 09:33:06 -6.30 -3.66 -541.631862 2 1 iter: 52 09:34:07 -6.31 -3.77 -541.632463 2 1 iter: 53 09:35:07 -6.59 -3.91 -541.633149 2 1 iter: 54 09:36:07 -6.54 -3.84 -541.633493 2 1 iter: 55 09:37:07 -6.81 -3.85 -541.632109 2 1 iter: 56 09:38:07 -6.84 -4.04 -541.632435 2 1 iter: 57 09:39:08 -6.12 -4.01 -541.629944 2 1 iter: 58 09:40:08 -6.76 -4.40 -541.630559 2 1 iter: 59 09:41:08 -6.82 -4.58 -541.630448 2 1 iter: 60 09:42:08 -7.12 -4.74 -541.630708 2 1 iter: 61 09:43:09 -7.36 -4.84 -541.630398 2 1 iter: 62 09:44:09 -7.68 -4.72 -541.630566 2 1 Converged after 62 iterations. Dipole moment: (-58.593531, -67.336254, -0.118824) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +517.872712 Potential: -662.001613 External: +0.000000 XC: -422.628208 Entropy (-ST): -1.732969 Local: +25.993028 -------------------------- Free energy: -542.497051 Extrapolated: -541.630566 Dipole-layer corrected work functions: 5.686729, 6.047232 eV Fermi level: -5.86698 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -5.96906 0.49009 0 341 -5.89297 0.37640 0 342 -5.86859 0.33602 0 343 -5.82849 0.26996 1 340 -5.94837 0.46196 1 341 -5.90171 0.39064 1 342 -5.88043 0.35572 1 343 -5.85614 0.31528 Gap: 0.012 eV Transition (v -> c): (s=0, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=343, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00452 0.00029 -0.34056 1 O 0.00007 0.00124 0.49769 2 O -0.45942 -0.00258 -0.66622 3 O 0.46219 -0.00088 -0.66615 4 O 0.00217 0.00443 0.00557 5 O 0.01798 -0.00971 0.37740 6 O 0.01903 0.01798 -0.07286 7 O -0.01628 0.01851 -0.07605 8 O 0.16303 -0.60253 -0.09058 9 O -0.00229 -0.00790 0.04676 10 O -0.03430 0.04203 0.00160 11 O 0.04754 0.02005 -0.01499 12 O -0.09079 -0.43396 0.60100 13 O 0.05595 0.16519 0.13676 14 O 0.00569 0.02023 -0.35352 15 O 0.00086 0.00168 0.49024 16 O -0.45507 -0.00499 -0.65718 17 O 0.45928 -0.00629 -0.65732 18 O 0.00016 -0.01624 -0.00868 19 O 0.00043 -0.04579 0.28976 20 O -0.04570 -0.00734 -0.03287 21 O 0.04791 -0.00823 -0.03938 22 O -0.03009 0.17432 0.60680 23 O 0.00009 0.02495 0.15458 24 O 0.00961 0.00112 0.01150 25 O -0.00427 0.00615 -0.00507 26 O -36.82473 -0.79176 -42.45137 27 O 0.61418 0.03390 0.27540 28 O -0.68201 -0.10872 0.25483 29 O 0.00062 -0.03486 -0.38547 30 O 0.00067 -0.00032 0.53429 31 O -0.45863 0.00878 -0.66051 32 O 0.45685 0.00932 -0.66007 33 O -0.00315 0.00624 0.00293 34 O 0.00700 0.01031 0.56845 35 O -0.03293 -0.00170 -0.04656 36 O 0.02908 -0.00035 -0.04912 37 O -0.01251 -0.22375 0.33051 38 O -0.00285 -0.00206 0.10883 39 O 0.01015 0.00232 -0.01382 40 O -0.00234 0.00788 0.01151 41 O -0.00704 -0.64380 0.30329 42 O 0.02805 -0.15057 0.06002 43 O -0.02117 -0.15476 0.05947 44 O 0.00084 0.00877 1.44144 45 O 0.00049 -0.00887 1.42729 46 O 0.00078 -0.00086 1.39668 47 Ru 0.00033 -0.00188 1.63667 48 Ru -0.00355 0.00995 -2.40499 49 Ru -0.00194 0.03544 0.27332 50 Ru 0.00322 0.00344 -0.39375 51 Ru -0.07416 0.02995 0.16931 52 Ru -0.00868 -0.01603 -0.01847 53 Ru 0.02478 -0.05478 -0.50661 54 Ru -0.77254 -2.37259 -4.00943 55 Ru -0.00135 0.00389 1.65316 56 Ru -0.00379 0.05479 -2.37068 57 Ru -0.00376 -0.06675 0.37299 58 Ru -0.00672 0.14105 -0.27811 59 Ru -0.00672 0.10837 -0.06820 60 Ru -0.00371 -0.00834 -0.05425 61 Ru 0.36152 -0.71162 -1.42375 62 Ru 0.00091 -0.00121 1.66018 63 Ru -0.00098 -0.06720 -2.38238 64 Ru -0.00138 0.04498 0.36163 65 Ru 0.00371 -0.10129 -0.27899 66 Ru -0.02418 -0.00354 -0.19684 67 Ru -0.00477 0.01707 -0.05102 68 O 0.02495 -0.03638 0.20874 69 O 0.51426 0.03411 0.84922 70 O 0.00042 0.05022 0.37408 71 O -0.09382 0.24400 0.18537 72 Ti 0.02170 0.29255 -0.22694 73 Ti -0.21952 4.11895 -2.96093 74 Ti -0.01750 0.55781 -0.37441 75 O 34.27196 0.65433 42.29909 76 H 2.75101 -0.15010 5.40636 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O H OTi O Ti O O Ti O Ru O O Ru O Ru ORu O O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196388 -0.002947 20.157390 ( 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 -0.009331 0.070367 23.328080 ( 0.0000, 0.0000, 0.0000) 9 O 3.196680 0.003763 22.758791 ( 0.0000, 0.0000, 0.0000) 10 O 1.261092 1.553761 21.382928 ( 0.0000, 0.0000, 0.0000) 11 O 5.129132 1.553343 21.379043 ( 0.0000, 0.0000, 0.0000) 12 O -0.002789 0.084187 25.813224 ( 0.0000, 0.0000, 0.0000) 13 O 4.415544 1.562047 24.673072 ( 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 3.118793 20.171062 ( 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 -0.010164 2.978438 23.322782 ( 0.0000, 0.0000, 0.0000) 23 O 3.197949 3.105722 22.729965 ( 0.0000, 0.0000, 0.0000) 24 O 1.224973 4.670283 21.439659 ( 0.0000, 0.0000, 0.0000) 25 O 5.165988 4.670775 21.437704 ( 0.0000, 0.0000, 0.0000) 26 O -0.026468 3.045681 25.827295 ( 0.0000, 0.0000, 0.0000) 27 O 4.438855 4.629768 24.712521 ( 0.0000, 0.0000, 0.0000) 28 O 1.951080 4.632734 24.692783 ( 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 3.195829 6.223290 20.182274 ( 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 -0.012145 6.240218 23.432915 ( 0.0000, 0.0000, 0.0000) 38 O 3.197495 6.230399 22.544846 ( 0.0000, 0.0000, 0.0000) 39 O 1.225391 7.782731 21.433078 ( 0.0000, 0.0000, 0.0000) 40 O 5.164825 7.782589 21.426931 ( 0.0000, 0.0000, 0.0000) 41 O -0.002777 6.195846 25.967132 ( 0.0000, 0.0000, 0.0000) 42 O 4.437391 7.826750 24.757737 ( 0.0000, 0.0000, 0.0000) 43 O 1.947405 7.822638 24.750850 ( 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 -0.002858 0.021303 21.427256 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195312 1.547130 21.471787 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191303 -0.004229 24.946408 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006714 1.545631 24.672066 ( 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 -0.003028 3.098391 21.423053 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195612 4.655847 21.460216 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191856 3.133977 24.910814 ( 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 6.226367 21.459853 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195576 7.803956 21.466066 ( 0.0000, 0.0000, 0.0000) 68 O 3.184008 6.176604 26.795916 ( 0.0000, 0.0000, 0.0000) 69 O 3.171879 3.033469 26.587766 ( 0.0000, 0.0000, 0.0000) 70 O 3.179124 0.124652 26.620450 ( 0.0000, 0.0000, 0.0000) 71 O 1.967171 1.563019 24.662137 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194385 6.217692 25.156800 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002038 4.679787 24.917254 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003305 7.676716 24.863355 ( 0.0000, 0.0000, 0.0000) 75 O 0.724132 3.046710 26.587612 ( 0.0000, 0.0000, 0.0000) 76 H 0.001698 3.046138 27.261355 ( 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 09:46:25 -1.39 +inf -550.252838 4 1 iter: 2 09:47:25 -0.06 -1.75 -887.204273 38 1 iter: 3 09:48:26 -1.24 -0.89 -575.046469 37 1 iter: 4 09:49:26 -1.39 -1.44 -546.696416 35 1 iter: 5 09:50:27 -1.83 -2.05 -546.549468 4 1 iter: 6 09:51:27 -2.21 -2.11 -545.784989 4 1 iter: 7 09:52:27 -2.07 -2.37 -546.141207 3 1 iter: 8 09:53:27 -2.66 -2.08 -545.588444 4 1 iter: 9 09:54:28 -2.53 -2.44 -545.358359 3 1 iter: 10 09:55:28 -2.42 -2.50 -545.156538 3 1 iter: 11 09:56:28 -2.81 -2.94 -545.154191 3 1 iter: 12 09:57:28 -3.18 -2.95 -545.138533 2 1 iter: 13 09:58:28 -3.57 -2.95 -545.216922 3 1 iter: 14 09:59:29 -3.43 -2.73 -545.128307 3 1 iter: 15 10:00:29 -3.95 -3.14 -545.140438 3 1 iter: 16 10:01:29 -3.80 -3.27 -545.135033 3 1 iter: 17 10:02:29 -3.82 -3.22 -545.130843 3 1 iter: 18 10:03:29 -4.23 -3.49 -545.135924 2 1 iter: 19 10:04:29 -4.64 -3.28 -545.122711 3 1 iter: 20 10:05:29 -5.06 -3.55 -545.123561 2 1 iter: 21 10:06:29 -5.17 -3.64 -545.125221 2 1 iter: 22 10:07:29 -5.26 -3.92 -545.124785 2 1 iter: 23 10:08:29 -5.59 -3.90 -545.128426 2 1 iter: 24 10:09:29 -5.94 -3.93 -545.129324 2 1 iter: 25 10:10:29 -6.12 -3.69 -545.125240 2 1 iter: 26 10:11:29 -6.09 -3.93 -545.127079 2 1 iter: 27 10:12:30 -5.79 -4.22 -545.128953 2 1 iter: 28 10:13:30 -6.21 -3.92 -545.127355 2 1 iter: 29 10:14:30 -6.66 -4.27 -545.127266 2 1 iter: 30 10:15:30 -6.67 -4.35 -545.126692 2 1 iter: 31 10:16:30 -6.44 -4.47 -545.125957 2 1 iter: 32 10:17:30 -6.91 -4.40 -545.126408 2 1 iter: 33 10:18:30 -6.94 -4.84 -545.126280 2 1 iter: 34 10:19:30 -7.42 -4.72 -545.126354 2 1 Converged after 34 iterations. Dipole moment: (-56.947053, -67.288479, -0.140389) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +500.278815 Potential: -650.437447 External: +0.000000 XC: -420.141435 Entropy (-ST): -1.727486 Local: +26.037456 -------------------------- Free energy: -545.990096 Extrapolated: -545.126354 Dipole-layer corrected work functions: 5.687262, 6.113189 eV Fermi level: -5.90023 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.00243 0.49025 0 341 -5.92602 0.37609 0 342 -5.89988 0.33277 0 343 -5.86265 0.27144 1 340 -5.98135 0.46159 1 341 -5.93462 0.39009 1 342 -5.91376 0.35585 1 343 -5.89001 0.31632 No gap Forces in eV/Ang: 0 O -0.00423 0.00077 -0.34200 1 O 0.00033 0.00104 0.49728 2 O -0.45938 -0.00248 -0.66628 3 O 0.46207 -0.00092 -0.66617 4 O 0.00214 0.00569 0.00357 5 O 0.01598 -0.00208 0.38607 6 O 0.01967 0.01803 -0.07269 7 O -0.01710 0.01812 -0.07578 8 O 0.16463 -0.52570 -0.03150 9 O -0.00192 -0.00727 0.04423 10 O -0.03748 0.04255 0.00501 11 O 0.04777 0.02237 -0.01212 12 O -0.09427 -0.41903 0.55653 13 O 0.05438 0.12992 0.10115 14 O 0.00439 0.02077 -0.35213 15 O 0.00078 0.00208 0.48961 16 O -0.45528 -0.00502 -0.65720 17 O 0.45903 -0.00627 -0.65728 18 O 0.00023 -0.01624 -0.00889 19 O -0.00058 -0.04128 0.28176 20 O -0.04533 -0.00749 -0.03268 21 O 0.04737 -0.00814 -0.03894 22 O -0.03675 0.16944 0.55000 23 O 0.00189 0.02295 0.15111 24 O 0.00577 0.00073 0.01164 25 O -0.00212 0.00507 -0.00360 26 O -21.96577 -0.65814 -25.86792 27 O 0.57511 0.04854 0.23640 28 O -0.62648 -0.09191 0.21177 29 O 0.00047 -0.03410 -0.38789 30 O 0.00058 -0.00031 0.53384 31 O -0.45803 0.00875 -0.66047 32 O 0.45640 0.00928 -0.66011 33 O -0.00317 0.00602 0.00182 34 O 0.00653 0.00656 0.56913 35 O -0.03235 -0.00157 -0.04614 36 O 0.02822 -0.00009 -0.04867 37 O -0.00869 -0.23496 0.34290 38 O -0.00285 -0.00142 0.10180 39 O 0.00998 0.00056 -0.01175 40 O -0.00536 0.00357 0.01430 41 O -0.00665 -0.60460 0.26124 42 O 0.03089 -0.14137 0.05243 43 O -0.02243 -0.14448 0.05250 44 O 0.00078 0.00868 1.44325 45 O 0.00040 -0.00841 1.42879 46 O 0.00075 -0.00111 1.39811 47 Ru 0.00024 -0.00241 1.63663 48 Ru -0.00348 0.00955 -2.40537 49 Ru -0.00221 0.03562 0.27388 50 Ru 0.00490 0.00023 -0.39376 51 Ru -0.06535 0.02283 0.13062 52 Ru -0.00782 -0.01767 -0.01982 53 Ru 0.01394 -0.04031 -0.44060 54 Ru -0.66948 -2.67226 -4.06391 55 Ru -0.00129 0.00401 1.65226 56 Ru -0.00338 0.05503 -2.37139 57 Ru -0.00335 -0.06658 0.37281 58 Ru -0.00527 0.14163 -0.27626 59 Ru -0.00328 0.09646 -0.06538 60 Ru -0.00297 -0.00339 -0.05394 61 Ru 0.30864 -0.66201 -1.21574 62 Ru 0.00086 -0.00099 1.66064 63 Ru -0.00100 -0.06732 -2.38310 64 Ru -0.00133 0.04406 0.36183 65 Ru 0.00354 -0.10275 -0.27944 66 Ru -0.02227 -0.00047 -0.20855 67 Ru -0.00328 0.01270 -0.05065 68 O 0.02695 -0.02970 0.17912 69 O 0.57683 0.03739 0.66817 70 O 0.00299 0.04288 0.32247 71 O -0.10641 0.22454 0.16162 72 Ti 0.01509 0.26340 -0.19899 73 Ti -0.12307 4.10932 -2.77755 74 Ti -0.01492 0.54920 -0.33325 75 O 19.42578 0.65202 26.76466 76 H 2.57839 -0.12263 4.35139 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O H OTi O Ti O O Ti O Ru O O Ru O Ru ORu O O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196402 -0.002897 20.157396 ( 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 -0.008200 0.067504 23.328406 ( 0.0000, 0.0000, 0.0000) 9 O 3.196670 0.003719 22.759068 ( 0.0000, 0.0000, 0.0000) 10 O 1.260809 1.554055 21.382993 ( 0.0000, 0.0000, 0.0000) 11 O 5.129458 1.553515 21.378987 ( 0.0000, 0.0000, 0.0000) 12 O -0.003460 0.081482 25.816592 ( 0.0000, 0.0000, 0.0000) 13 O 4.415898 1.562606 24.673432 ( 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 3.195979 3.118683 20.171000 ( 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 -0.010474 2.979542 23.325993 ( 0.0000, 0.0000, 0.0000) 23 O 3.197978 3.105859 22.730958 ( 0.0000, 0.0000, 0.0000) 24 O 1.224977 4.670284 21.439740 ( 0.0000, 0.0000, 0.0000) 25 O 5.165993 4.670800 21.437693 ( 0.0000, 0.0000, 0.0000) 26 O -0.039662 3.042439 25.803396 ( 0.0000, 0.0000, 0.0000) 27 O 4.442398 4.630231 24.713768 ( 0.0000, 0.0000, 0.0000) 28 O 1.947339 4.632265 24.693825 ( 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 3.195807 6.223329 20.182276 ( 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 -0.012169 6.238522 23.435353 ( 0.0000, 0.0000, 0.0000) 38 O 3.197476 6.230395 22.545472 ( 0.0000, 0.0000, 0.0000) 39 O 1.225457 7.782718 21.433017 ( 0.0000, 0.0000, 0.0000) 40 O 5.164761 7.782573 21.427053 ( 0.0000, 0.0000, 0.0000) 41 O -0.002818 6.192104 25.968519 ( 0.0000, 0.0000, 0.0000) 42 O 4.437626 7.825876 24.758024 ( 0.0000, 0.0000, 0.0000) 43 O 1.947241 7.821752 24.751142 ( 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 -0.003221 0.021393 21.427788 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195267 1.546995 21.471641 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191298 -0.004370 24.944024 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010313 1.524772 24.644011 ( 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 -0.003019 3.098936 21.422635 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195598 4.655870 21.459853 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193466 3.129941 24.904470 ( 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 -0.002982 6.226392 21.458332 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195568 7.804003 21.465726 ( 0.0000, 0.0000, 0.0000) 68 O 3.184209 6.176463 26.796860 ( 0.0000, 0.0000, 0.0000) 69 O 3.176362 3.033753 26.590643 ( 0.0000, 0.0000, 0.0000) 70 O 3.179168 0.124875 26.622165 ( 0.0000, 0.0000, 0.0000) 71 O 1.966335 1.564364 24.663016 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194427 6.219212 25.155706 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001992 4.707565 24.900094 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003383 7.680362 24.861472 ( 0.0000, 0.0000, 0.0000) 75 O 0.720218 3.051111 26.627176 ( 0.0000, 0.0000, 0.0000) 76 H 0.017605 3.045557 27.281224 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:21:46 -1.50 +inf -547.403891 4 1 iter: 2 10:22:46 -2.09 -2.56 -555.802834 4 1 iter: 3 10:23:46 -2.50 -1.63 -547.306507 4 1 iter: 4 10:24:47 -2.97 -2.81 -547.313779 3 1 iter: 5 10:25:47 -2.95 -2.74 -547.238669 3 1 iter: 6 10:26:47 -2.96 -2.76 -547.254085 3 1 iter: 7 10:27:47 -3.38 -2.63 -547.190159 3 1 iter: 8 10:28:48 -3.97 -3.11 -547.187855 3 1 iter: 9 10:29:48 -3.95 -3.24 -547.198330 3 1 iter: 10 10:30:48 -4.02 -3.08 -547.202224 3 1 iter: 11 10:31:49 -3.96 -2.71 -547.202512 3 1 iter: 12 10:32:49 -4.03 -3.13 -547.192622 3 1 iter: 13 10:33:49 -4.33 -3.27 -547.186112 3 1 iter: 14 10:34:49 -4.69 -3.43 -547.183143 3 1 iter: 15 10:35:49 -5.40 -3.79 -547.185071 2 1 iter: 16 10:36:49 -5.40 -3.63 -547.181716 2 1 iter: 17 10:37:49 -5.49 -4.08 -547.183914 2 1 iter: 18 10:38:50 -5.81 -3.85 -547.183214 2 1 iter: 19 10:39:50 -5.97 -3.92 -547.180554 2 1 iter: 20 10:40:50 -5.81 -3.83 -547.179324 2 1 iter: 21 10:41:50 -6.00 -3.85 -547.182513 2 1 iter: 22 10:42:50 -6.20 -4.21 -547.180897 2 1 iter: 23 10:43:50 -6.45 -4.31 -547.181482 2 1 iter: 24 10:44:51 -6.89 -4.49 -547.181790 2 1 iter: 25 10:45:51 -7.01 -4.54 -547.181428 2 1 iter: 26 10:46:51 -7.35 -4.49 -547.181307 2 1 iter: 27 10:47:52 -7.32 -4.60 -547.181779 2 1 iter: 28 10:48:52 -7.41 -4.80 -547.181469 2 1 Converged after 28 iterations. Dipole moment: (-56.211512, -67.048377, -0.176640) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +490.010818 Potential: -643.741662 External: +0.000000 XC: -418.697474 Entropy (-ST): -1.721328 Local: +26.107513 -------------------------- Free energy: -548.042133 Extrapolated: -547.181469 Dipole-layer corrected work functions: 5.686751, 6.222663 eV Fermi level: -5.95471 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.05708 0.49047 0 341 -5.98128 0.37736 0 342 -5.95103 0.32720 0 343 -5.91926 0.27487 1 340 -6.03278 0.45722 1 341 -5.98909 0.39008 1 342 -5.97656 0.36961 1 343 -5.94478 0.31680 No gap Forces in eV/Ang: 0 O -0.00420 0.00004 -0.34241 1 O 0.00031 0.00092 0.49714 2 O -0.45926 -0.00244 -0.66671 3 O 0.46197 -0.00076 -0.66660 4 O 0.00239 0.00916 0.00145 5 O 0.01724 0.01515 0.37653 6 O 0.01930 0.01789 -0.07268 7 O -0.01716 0.01716 -0.07550 8 O 0.14846 -0.58638 -0.10284 9 O -0.00100 -0.00342 0.05560 10 O -0.04420 0.04330 0.02463 11 O 0.05159 0.02606 0.01292 12 O -0.09146 -0.49399 0.44060 13 O 0.08339 0.00971 -0.00138 14 O 0.00391 0.01781 -0.35003 15 O 0.00077 0.00237 0.49012 16 O -0.45521 -0.00487 -0.65798 17 O 0.45837 -0.00601 -0.65795 18 O 0.00003 -0.01497 -0.00827 19 O -0.00113 -0.04732 0.24418 20 O -0.04564 -0.00772 -0.03273 21 O 0.04759 -0.00847 -0.03882 22 O -0.04262 0.10916 0.33424 23 O 0.00466 0.01990 0.13932 24 O -0.00652 -0.00141 0.01482 25 O 0.00758 0.00378 0.00112 26 O -14.82773 -0.56927 -18.55272 27 O 0.41580 0.04029 0.18972 28 O -0.45328 -0.10580 0.19505 29 O 0.00097 -0.02851 -0.38970 30 O 0.00065 -0.00033 0.53531 31 O -0.45704 0.00849 -0.66140 32 O 0.45558 0.00903 -0.66103 33 O -0.00306 0.00473 0.00637 34 O 0.00591 0.00389 0.56965 35 O -0.03205 -0.00099 -0.04586 36 O 0.02823 0.00094 -0.04839 37 O -0.00259 -0.23192 0.32915 38 O -0.00226 -0.00197 0.08761 39 O 0.01169 -0.00690 -0.00054 40 O -0.01119 -0.00568 0.01899 41 O -0.00774 -0.32552 0.24604 42 O 0.05522 -0.11329 0.02927 43 O -0.04700 -0.11624 0.03177 44 O 0.00069 0.00875 1.44244 45 O 0.00034 -0.00847 1.42806 46 O 0.00073 -0.00095 1.39737 47 Ru 0.00035 -0.00344 1.63663 48 Ru -0.00349 0.00928 -2.40691 49 Ru -0.00197 0.03681 0.27191 50 Ru 0.00524 0.00064 -0.38288 51 Ru -0.05359 -0.01212 -0.02799 52 Ru -0.00883 -0.01082 -0.03517 53 Ru -0.01114 -0.02930 -0.19823 54 Ru -0.42373 -1.95537 -3.16655 55 Ru -0.00124 0.00394 1.65141 56 Ru -0.00288 0.05577 -2.37224 57 Ru -0.00310 -0.06625 0.37041 58 Ru -0.00528 0.13918 -0.26897 59 Ru -0.00188 0.09401 -0.02763 60 Ru -0.00171 0.00465 -0.04206 61 Ru 0.21718 -0.42299 -0.70498 62 Ru 0.00099 0.00001 1.66063 63 Ru -0.00093 -0.06796 -2.38480 64 Ru -0.00186 0.04166 0.35733 65 Ru 0.00087 -0.10446 -0.27906 66 Ru -0.01650 -0.00062 -0.26911 67 Ru -0.00844 -0.00208 -0.04413 68 O 0.02642 -0.01257 0.07697 69 O 0.56389 0.06137 0.22492 70 O 0.00894 0.02216 0.13166 71 O -0.18010 0.11085 0.07771 72 Ti 0.00846 0.15309 -0.07791 73 Ti -0.05758 3.29422 -2.37584 74 Ti -0.00558 0.51406 -0.11543 75 O 13.32925 0.60125 18.87958 76 H 1.37480 -0.09174 4.25533 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O H OTi O Ti O O Ti O Ru O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196431 -0.002761 20.157383 ( 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 -0.006594 0.061078 23.327279 ( 0.0000, 0.0000, 0.0000) 9 O 3.196667 0.003709 22.759751 ( 0.0000, 0.0000, 0.0000) 10 O 1.260238 1.554557 21.383423 ( 0.0000, 0.0000, 0.0000) 11 O 5.130072 1.553854 21.379312 ( 0.0000, 0.0000, 0.0000) 12 O -0.004513 0.075511 25.820533 ( 0.0000, 0.0000, 0.0000) 13 O 4.417015 1.561684 24.672490 ( 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 3.195979 3.118520 20.170908 ( 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 -0.011051 2.980374 23.328003 ( 0.0000, 0.0000, 0.0000) 23 O 3.198063 3.106051 22.732445 ( 0.0000, 0.0000, 0.0000) 24 O 1.224795 4.670252 21.439929 ( 0.0000, 0.0000, 0.0000) 25 O 5.166157 4.670826 21.437747 ( 0.0000, 0.0000, 0.0000) 26 O -0.042315 3.037599 25.773567 ( 0.0000, 0.0000, 0.0000) 27 O 4.445832 4.630760 24.715321 ( 0.0000, 0.0000, 0.0000) 28 O 1.943699 4.631111 24.695591 ( 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 3.195773 6.223373 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 -0.012129 6.235805 23.439122 ( 0.0000, 0.0000, 0.0000) 38 O 3.197454 6.230375 22.546325 ( 0.0000, 0.0000, 0.0000) 39 O 1.225599 7.782579 21.433097 ( 0.0000, 0.0000, 0.0000) 40 O 5.164572 7.782416 21.427322 ( 0.0000, 0.0000, 0.0000) 41 O -0.002910 6.190440 25.970884 ( 0.0000, 0.0000, 0.0000) 42 O 4.438430 7.824834 24.758152 ( 0.0000, 0.0000, 0.0000) 43 O 1.946543 7.820686 24.751319 ( 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 -0.003686 0.020980 21.426171 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195167 1.546900 21.471134 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190927 -0.004517 24.943804 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012777 1.504444 24.613009 ( 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 -0.003003 3.099895 21.422577 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195593 4.656013 21.459449 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194942 3.127004 24.901300 ( 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 -0.003119 6.226409 21.454794 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195452 7.803851 21.465266 ( 0.0000, 0.0000, 0.0000) 68 O 3.184523 6.176481 26.796863 ( 0.0000, 0.0000, 0.0000) 69 O 3.183225 3.034627 26.588979 ( 0.0000, 0.0000, 0.0000) 70 O 3.179327 0.124940 26.622062 ( 0.0000, 0.0000, 0.0000) 71 O 1.963723 1.564765 24.663188 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194428 6.220036 25.155796 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001450 4.740002 24.877002 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003367 7.685933 24.861840 ( 0.0000, 0.0000, 0.0000) 75 O 0.712328 3.057632 26.665844 ( 0.0000, 0.0000, 0.0000) 76 H 0.024422 3.044929 27.320456 ( 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 10:51:07 -1.49 +inf -549.252205 4 1 iter: 2 10:52:08 -1.73 -2.30 -581.047871 37 1 iter: 3 10:53:09 -2.08 -1.44 -549.005202 34 1 iter: 4 10:54:09 -2.61 -2.44 -548.806379 4 1 iter: 5 10:55:09 -3.23 -2.77 -548.791114 3 1 iter: 6 10:56:10 -3.33 -2.71 -548.694603 3 1 iter: 7 10:57:10 -3.30 -3.02 -548.692613 2 1 iter: 8 10:58:10 -3.72 -2.77 -548.868255 3 1 iter: 9 10:59:11 -3.72 -2.50 -548.692216 3 1 iter: 10 11:00:11 -3.60 -3.02 -548.693584 3 1 iter: 11 11:01:11 -3.93 -3.09 -548.674907 3 1 iter: 12 11:02:12 -4.06 -3.34 -548.675551 2 1 iter: 13 11:03:12 -4.09 -3.45 -548.670916 3 1 iter: 14 11:04:12 -4.32 -3.32 -548.772944 3 1 iter: 15 11:05:13 -4.23 -2.68 -548.671150 3 1 iter: 16 11:06:13 -4.72 -3.46 -548.676193 3 1 iter: 17 11:07:14 -5.13 -3.69 -548.674086 3 1 iter: 18 11:08:14 -5.39 -3.73 -548.673022 2 1 iter: 19 11:09:14 -5.58 -3.91 -548.675055 2 1 iter: 20 11:10:15 -5.77 -3.84 -548.672781 2 1 iter: 21 11:11:15 -5.82 -3.97 -548.673825 2 1 iter: 22 11:12:15 -5.76 -4.01 -548.675143 2 1 iter: 23 11:13:16 -5.84 -3.97 -548.673599 2 1 iter: 24 11:14:16 -6.02 -4.04 -548.672006 2 1 iter: 25 11:15:16 -6.46 -4.00 -548.672856 2 1 iter: 26 11:16:16 -6.70 -4.48 -548.672446 2 1 iter: 27 11:17:16 -6.83 -4.28 -548.672227 2 1 iter: 28 11:18:16 -6.98 -4.23 -548.672954 2 1 iter: 29 11:19:16 -7.23 -4.46 -548.672909 2 1 iter: 30 11:20:17 -7.40 -4.71 -548.672556 2 1 Converged after 30 iterations. Dipole moment: (-56.034521, -66.431771, -0.203717) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +482.410342 Potential: -638.860910 External: +0.000000 XC: -417.505480 Entropy (-ST): -1.714134 Local: +26.140559 -------------------------- Free energy: -549.529623 Extrapolated: -548.672556 Dipole-layer corrected work functions: 5.687238, 6.305297 eV Fermi level: -5.99627 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.09833 0.49007 0 341 -6.02396 0.37920 0 342 -5.99216 0.32649 0 343 -5.96079 0.27482 1 340 -6.07259 0.45470 1 341 -6.03138 0.39126 1 342 -6.02796 0.38572 1 343 -5.98580 0.31591 No gap Forces in eV/Ang: 0 O -0.00423 -0.00025 -0.34336 1 O 0.00023 0.00120 0.49702 2 O -0.45963 -0.00245 -0.66673 3 O 0.46252 -0.00054 -0.66663 4 O 0.00205 0.01447 -0.00030 5 O 0.01814 0.03382 0.34363 6 O 0.01851 0.01741 -0.07191 7 O -0.01693 0.01597 -0.07435 8 O 0.12284 -0.64288 -0.23255 9 O -0.00210 -0.00143 0.04827 10 O -0.05143 0.03693 0.03676 11 O 0.05435 0.02269 0.03174 12 O -0.09121 -0.54170 0.28287 13 O 0.08891 -0.08749 -0.08318 14 O 0.00369 0.01603 -0.34771 15 O 0.00074 0.00246 0.49074 16 O -0.45565 -0.00474 -0.65860 17 O 0.45821 -0.00577 -0.65838 18 O -0.00020 -0.01511 -0.00836 19 O -0.00085 -0.04787 0.20674 20 O -0.04599 -0.00773 -0.03206 21 O 0.04792 -0.00876 -0.03812 22 O -0.04763 0.07381 0.10648 23 O 0.00627 0.01573 0.10690 24 O -0.01035 -0.00063 0.01238 25 O 0.00952 0.00457 0.00054 26 O -9.84502 -0.29058 -13.03017 27 O 0.24426 0.03067 0.14658 28 O -0.26115 -0.10717 0.17481 29 O 0.00151 -0.02169 -0.39260 30 O 0.00074 -0.00085 0.53723 31 O -0.45652 0.00820 -0.66209 32 O 0.45526 0.00870 -0.66176 33 O -0.00325 0.00139 0.00835 34 O 0.00515 0.00303 0.56476 35 O -0.03197 -0.00032 -0.04486 36 O 0.02860 0.00216 -0.04735 37 O 0.01044 -0.21602 0.25562 38 O -0.00198 -0.00464 0.06726 39 O 0.01674 -0.01706 -0.00146 40 O -0.02189 -0.01723 0.01155 41 O -0.00849 -0.06429 0.22623 42 O 0.03566 -0.08024 0.01025 43 O -0.03401 -0.08510 0.01478 44 O 0.00058 0.00888 1.43908 45 O 0.00023 -0.00851 1.42491 46 O 0.00070 -0.00087 1.39409 47 Ru 0.00047 -0.00453 1.63753 48 Ru -0.00363 0.00900 -2.41276 49 Ru -0.00152 0.03847 0.26738 50 Ru 0.00553 0.00291 -0.37420 51 Ru -0.03780 -0.05035 -0.14394 52 Ru -0.00605 0.00111 -0.02845 53 Ru -0.02157 -0.05808 -0.13298 54 Ru -0.21206 -1.35330 -2.26064 55 Ru -0.00120 0.00411 1.65078 56 Ru -0.00228 0.05675 -2.37749 57 Ru -0.00280 -0.06608 0.36630 58 Ru -0.00571 0.13033 -0.26594 59 Ru -0.00544 0.07289 -0.00129 60 Ru 0.00013 0.00197 -0.01982 61 Ru 0.14328 -0.20237 -0.51835 62 Ru 0.00111 0.00092 1.66162 63 Ru -0.00088 -0.06869 -2.39097 64 Ru -0.00249 0.03927 0.34989 65 Ru -0.00198 -0.10616 -0.28609 66 Ru -0.01006 -0.00059 -0.29398 67 Ru -0.01229 -0.00646 -0.02293 68 O 0.02634 -0.00049 0.05747 69 O 0.53928 0.05953 0.08772 70 O 0.00995 0.01770 0.09459 71 O -0.19952 0.00414 0.00174 72 Ti 0.00583 0.06738 -0.05104 73 Ti -0.02941 2.54598 -1.97271 74 Ti -0.00109 0.51415 0.10890 75 O 9.13554 0.51207 13.33410 76 H 0.50387 -0.07851 3.60335 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O H OTi O Ti O OTi O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196458 -0.002533 20.157353 ( 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 -0.005055 0.052560 23.323972 ( 0.0000, 0.0000, 0.0000) 9 O 3.196644 0.003715 22.760419 ( 0.0000, 0.0000, 0.0000) 10 O 1.259483 1.555048 21.384048 ( 0.0000, 0.0000, 0.0000) 11 O 5.130825 1.554184 21.379904 ( 0.0000, 0.0000, 0.0000) 12 O -0.005747 0.067908 25.823232 ( 0.0000, 0.0000, 0.0000) 13 O 4.418338 1.559564 24.670534 ( 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 3.195975 3.118323 20.170797 ( 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 -0.011769 2.980999 23.327678 ( 0.0000, 0.0000, 0.0000) 23 O 3.198174 3.106228 22.733745 ( 0.0000, 0.0000, 0.0000) 24 O 1.224569 4.670233 21.440106 ( 0.0000, 0.0000, 0.0000) 25 O 5.166346 4.670876 21.437784 ( 0.0000, 0.0000, 0.0000) 26 O -0.038186 3.035475 25.747776 ( 0.0000, 0.0000, 0.0000) 27 O 4.447828 4.631211 24.716751 ( 0.0000, 0.0000, 0.0000) 28 O 1.941682 4.629715 24.697550 ( 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 3.195729 6.223378 20.182497 ( 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 -0.011913 6.232876 23.442434 ( 0.0000, 0.0000, 0.0000) 38 O 3.197430 6.230309 22.547082 ( 0.0000, 0.0000, 0.0000) 39 O 1.225840 7.782286 21.433139 ( 0.0000, 0.0000, 0.0000) 40 O 5.164213 7.782094 21.427501 ( 0.0000, 0.0000, 0.0000) 41 O -0.003028 6.191564 25.973547 ( 0.0000, 0.0000, 0.0000) 42 O 4.438998 7.824003 24.758102 ( 0.0000, 0.0000, 0.0000) 43 O 1.945994 7.819794 24.751348 ( 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 -0.004055 0.020030 21.423065 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195092 1.546958 21.470688 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190437 -0.005210 24.943643 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.013470 1.488682 24.588011 ( 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 -0.003055 3.100746 21.422795 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195608 4.656102 21.459280 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195980 3.126085 24.898297 ( 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 -0.003204 6.226420 21.450454 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195266 7.803663 21.465030 ( 0.0000, 0.0000, 0.0000) 68 O 3.184887 6.176616 26.796954 ( 0.0000, 0.0000, 0.0000) 69 O 3.190763 3.035551 26.586766 ( 0.0000, 0.0000, 0.0000) 70 O 3.179506 0.125030 26.622083 ( 0.0000, 0.0000, 0.0000) 71 O 1.960598 1.563988 24.662542 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194429 6.220101 25.155879 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000882 4.769086 24.854236 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003315 7.692627 24.864960 ( 0.0000, 0.0000, 0.0000) 75 O 0.704882 3.064099 26.699854 ( 0.0000, 0.0000, 0.0000) 76 H 0.023079 3.044213 27.360427 ( 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 11:22:31 -1.64 +inf -551.049192 3 1 iter: 2 11:23:32 -1.40 -2.06 -633.009381 35 1 iter: 3 11:24:32 -1.67 -1.22 -550.025720 31 1 iter: 4 11:25:33 -2.46 -2.35 -549.727670 4 1 iter: 5 11:26:33 -2.86 -2.71 -549.726336 3 1 iter: 6 11:27:34 -3.34 -2.76 -549.647596 3 1 iter: 7 11:28:34 -3.56 -2.98 -549.621550 3 1 iter: 8 11:29:35 -3.61 -2.85 -549.629953 3 1 iter: 9 11:30:35 -3.63 -2.92 -549.597553 2 1 iter: 10 11:31:35 -3.51 -3.03 -549.594462 3 1 iter: 11 11:32:35 -3.77 -3.34 -549.588912 3 1 iter: 12 11:33:36 -3.87 -3.31 -549.624017 3 1 iter: 13 11:34:36 -4.30 -2.99 -549.592995 3 1 iter: 14 11:35:36 -4.46 -3.53 -549.598789 3 1 iter: 15 11:36:36 -4.81 -3.32 -549.592767 3 1 iter: 16 11:37:37 -4.70 -3.19 -549.593527 3 1 iter: 17 11:38:37 -4.99 -3.66 -549.592794 2 1 iter: 18 11:39:38 -5.43 -3.82 -549.592965 2 1 iter: 19 11:40:38 -5.60 -3.92 -549.588925 3 1 iter: 20 11:41:38 -5.87 -3.66 -549.592896 3 1 iter: 21 11:42:39 -6.00 -3.92 -549.591084 2 1 iter: 22 11:43:39 -6.27 -3.90 -549.591607 2 1 iter: 23 11:44:39 -6.11 -4.08 -549.591610 2 1 iter: 24 11:45:39 -6.06 -4.36 -549.591057 2 1 iter: 25 11:46:39 -6.21 -4.23 -549.590912 2 1 iter: 26 11:47:39 -6.50 -4.30 -549.594132 2 1 iter: 27 11:48:40 -6.39 -3.87 -549.591242 2 1 iter: 28 11:49:40 -6.81 -4.29 -549.591277 2 1 iter: 29 11:50:40 -7.09 -4.55 -549.591553 2 1 iter: 30 11:51:40 -7.24 -4.83 -549.591365 2 1 iter: 31 11:52:40 -7.24 -4.59 -549.591572 2 1 iter: 32 11:53:40 -7.02 -5.00 -549.591820 2 1 iter: 33 11:54:41 -7.62 -4.95 -549.591555 2 1 Converged after 33 iterations. Dipole moment: (-56.231127, -65.502162, -0.225653) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +477.263900 Potential: -635.570343 External: +0.000000 XC: -416.579997 Entropy (-ST): -1.705718 Local: +26.147744 -------------------------- Free energy: -550.444414 Extrapolated: -549.591555 Dipole-layer corrected work functions: 5.686013, 6.370626 eV Fermi level: -6.02832 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.13096 0.49081 0 341 -6.05767 0.38191 0 342 -6.02522 0.32818 0 343 -5.99129 0.27232 1 340 -6.10408 0.45389 1 341 -6.06944 0.40092 1 342 -6.06189 0.38877 1 343 -6.01788 0.31596 No gap Forces in eV/Ang: 0 O -0.00434 -0.00078 -0.34296 1 O 0.00017 0.00130 0.49670 2 O -0.45982 -0.00250 -0.66561 3 O 0.46289 -0.00041 -0.66547 4 O 0.00145 0.01563 0.00212 5 O 0.01768 0.04700 0.29875 6 O 0.01867 0.01663 -0.07116 7 O -0.01757 0.01483 -0.07327 8 O 0.09265 -0.67796 -0.30792 9 O -0.00402 -0.00288 0.03160 10 O -0.05367 0.02604 0.04028 11 O 0.05213 0.01337 0.03951 12 O -0.07145 -0.50060 0.15134 13 O 0.07726 -0.14107 -0.13847 14 O 0.00355 0.01558 -0.34479 15 O 0.00067 0.00272 0.49102 16 O -0.45589 -0.00443 -0.65809 17 O 0.45800 -0.00543 -0.65764 18 O -0.00018 -0.01276 -0.00688 19 O -0.00006 -0.04510 0.17911 20 O -0.04591 -0.00722 -0.03091 21 O 0.04779 -0.00856 -0.03704 22 O -0.04839 0.04250 -0.04890 23 O 0.00612 0.01241 0.07941 24 O -0.00687 0.00158 0.00481 25 O 0.00505 0.00646 -0.00546 26 O -6.89234 -0.10886 -9.35127 27 O 0.13142 0.03379 0.10277 28 O -0.12711 -0.09689 0.15275 29 O 0.00195 -0.01589 -0.39371 30 O 0.00085 -0.00151 0.53907 31 O -0.45608 0.00779 -0.66151 32 O 0.45499 0.00823 -0.66125 33 O -0.00359 -0.00294 0.01048 34 O 0.00434 0.00316 0.55441 35 O -0.03173 0.00001 -0.04330 36 O 0.02881 0.00294 -0.04571 37 O 0.02304 -0.18263 0.15123 38 O -0.00197 -0.00746 0.05190 39 O 0.02103 -0.02878 -0.00978 40 O -0.03069 -0.02962 -0.00132 41 O -0.00488 0.08108 0.19213 42 O -0.00179 -0.05782 -0.01417 43 O -0.00463 -0.06358 -0.00728 44 O 0.00046 0.00858 1.44227 45 O 0.00007 -0.00813 1.42841 46 O 0.00067 -0.00079 1.39739 47 Ru 0.00051 -0.00580 1.63913 48 Ru -0.00372 0.00847 -2.40730 49 Ru -0.00105 0.03969 0.26571 50 Ru 0.00585 0.00634 -0.36961 51 Ru -0.02260 -0.07258 -0.20451 52 Ru -0.00214 0.00640 -0.01392 53 Ru -0.02259 -0.07149 -0.06541 54 Ru -0.08554 -0.89306 -1.51423 55 Ru -0.00115 0.00468 1.65081 56 Ru -0.00175 0.05796 -2.37215 57 Ru -0.00253 -0.06564 0.36509 58 Ru -0.00622 0.11996 -0.26567 59 Ru -0.01008 0.04554 0.00865 60 Ru 0.00142 -0.00193 0.00358 61 Ru 0.08170 -0.08810 -0.36799 62 Ru 0.00117 0.00167 1.66355 63 Ru -0.00086 -0.06930 -2.38640 64 Ru -0.00301 0.03727 0.34696 65 Ru -0.00404 -0.10732 -0.29592 66 Ru -0.00525 0.00374 -0.28125 67 Ru -0.01364 -0.00240 0.00743 68 O 0.02576 0.00872 0.04193 69 O 0.48994 0.04020 -0.01230 70 O 0.00901 0.01502 0.04834 71 O -0.17840 -0.06613 -0.05079 72 Ti 0.00448 0.01638 -0.03093 73 Ti -0.00679 1.78784 -1.46631 74 Ti 0.00121 0.53203 0.25006 75 O 6.55358 0.44348 9.87907 76 H 0.06407 -0.07374 2.88509 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O H OTi O Ti O O OTi O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196482 -0.002249 20.157367 ( 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 -0.003641 0.041591 23.318792 ( 0.0000, 0.0000, 0.0000) 9 O 3.196581 0.003688 22.760946 ( 0.0000, 0.0000, 0.0000) 10 O 1.258552 1.555465 21.384818 ( 0.0000, 0.0000, 0.0000) 11 O 5.131696 1.554420 21.380689 ( 0.0000, 0.0000, 0.0000) 12 O -0.006916 0.059481 25.824741 ( 0.0000, 0.0000, 0.0000) 13 O 4.419703 1.556450 24.667546 ( 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 3.195971 3.118120 20.170686 ( 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 -0.012627 2.981379 23.325363 ( 0.0000, 0.0000, 0.0000) 23 O 3.198297 3.106400 22.734921 ( 0.0000, 0.0000, 0.0000) 24 O 1.224386 4.670251 21.440190 ( 0.0000, 0.0000, 0.0000) 25 O 5.166477 4.670973 21.437716 ( 0.0000, 0.0000, 0.0000) 26 O -0.031460 3.035262 25.725866 ( 0.0000, 0.0000, 0.0000) 27 O 4.448871 4.631804 24.717955 ( 0.0000, 0.0000, 0.0000) 28 O 1.940893 4.628178 24.699702 ( 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 3.195670 6.223317 20.182682 ( 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 -0.011467 6.229875 23.444775 ( 0.0000, 0.0000, 0.0000) 38 O 3.197401 6.230184 22.547802 ( 0.0000, 0.0000, 0.0000) 39 O 1.226199 7.781758 21.433027 ( 0.0000, 0.0000, 0.0000) 40 O 5.163653 7.781529 21.427497 ( 0.0000, 0.0000, 0.0000) 41 O -0.003109 6.194582 25.976350 ( 0.0000, 0.0000, 0.0000) 42 O 4.439030 7.823270 24.757703 ( 0.0000, 0.0000, 0.0000) 43 O 1.945852 7.818971 24.751078 ( 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 -0.004302 0.018609 21.418722 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195064 1.547098 21.470412 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189898 -0.006302 24.943970 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.013016 1.476087 24.567884 ( 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 -0.003202 3.101372 21.423134 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195644 4.656123 21.459426 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196544 3.126175 24.895688 ( 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 -0.003246 6.226500 21.445535 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195027 7.803540 21.465222 ( 0.0000, 0.0000, 0.0000) 68 O 3.185318 6.176881 26.797058 ( 0.0000, 0.0000, 0.0000) 69 O 3.199026 3.036304 26.583653 ( 0.0000, 0.0000, 0.0000) 70 O 3.179691 0.125149 26.621799 ( 0.0000, 0.0000, 0.0000) 71 O 1.957319 1.562192 24.661135 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194436 6.219650 25.156028 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000151 4.793843 24.833593 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003239 7.701155 24.870471 ( 0.0000, 0.0000, 0.0000) 75 O 0.697828 3.070992 26.734329 ( 0.0000, 0.0000, 0.0000) 76 H 0.017257 3.043298 27.399990 ( 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 11:56:55 -1.72 +inf -550.360866 3 1 iter: 2 11:57:56 -2.24 -2.60 -557.788338 3 1 iter: 3 11:58:56 -2.59 -1.65 -550.307229 4 1 iter: 4 11:59:57 -3.12 -2.89 -550.354877 3 1 iter: 5 12:00:57 -3.37 -2.64 -550.270997 3 1 iter: 6 12:01:57 -3.35 -2.92 -550.247319 3 1 iter: 7 12:02:58 -3.70 -2.95 -550.235465 3 1 iter: 8 12:03:58 -4.24 -2.93 -550.223368 3 1 iter: 9 12:04:58 -4.13 -3.25 -550.248511 2 1 iter: 10 12:05:59 -4.28 -2.95 -550.223656 3 1 iter: 11 12:06:59 -4.28 -2.96 -550.230176 3 1 iter: 12 12:07:59 -4.50 -3.32 -550.229212 3 1 iter: 13 12:08:59 -4.62 -3.19 -550.224037 3 1 iter: 14 12:09:59 -4.93 -3.51 -550.219326 3 1 iter: 15 12:11:00 -5.26 -3.83 -550.221549 2 1 iter: 16 12:12:00 -5.20 -3.69 -550.217338 3 1 iter: 17 12:13:00 -5.41 -3.67 -550.219836 2 1 iter: 18 12:14:00 -5.59 -3.98 -550.220070 2 1 iter: 19 12:15:00 -5.81 -3.86 -550.219412 2 1 iter: 20 12:16:00 -6.01 -4.08 -550.218229 2 1 iter: 21 12:17:01 -6.06 -4.02 -550.219576 2 1 iter: 22 12:18:01 -6.05 -4.25 -550.218895 2 1 iter: 23 12:19:02 -6.06 -4.36 -550.218788 2 1 iter: 24 12:20:02 -6.27 -4.41 -550.219703 2 1 iter: 25 12:21:02 -6.56 -4.14 -550.219134 2 1 iter: 26 12:22:02 -6.80 -4.43 -550.218460 2 1 iter: 27 12:23:03 -7.19 -4.41 -550.218977 2 1 iter: 28 12:24:03 -7.47 -4.84 -550.218875 2 1 Converged after 28 iterations. Dipole moment: (-56.590021, -64.242356, -0.243811) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +473.124143 Potential: -632.845909 External: +0.000000 XC: -415.764400 Entropy (-ST): -1.698381 Local: +26.116482 -------------------------- Free energy: -551.068065 Extrapolated: -550.218875 Dipole-layer corrected work functions: 5.685765, 6.425468 eV Fermi level: -6.05562 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.15827 0.49083 0 341 -6.08643 0.38429 0 342 -6.05457 0.33158 0 343 -6.01732 0.27027 1 340 -6.13198 0.45476 1 341 -6.10343 0.41154 1 342 -6.08921 0.38881 1 343 -6.04507 0.31577 No gap Forces in eV/Ang: 0 O -0.00431 -0.00159 -0.34282 1 O 0.00012 0.00201 0.49656 2 O -0.46000 -0.00249 -0.66555 3 O 0.46321 -0.00030 -0.66537 4 O 0.00043 0.01769 0.00635 5 O 0.01666 0.05565 0.24885 6 O 0.01822 0.01610 -0.07039 7 O -0.01755 0.01408 -0.07224 8 O 0.07444 -0.70542 -0.30882 9 O -0.00688 -0.00619 0.01257 10 O -0.05402 0.01258 0.03479 11 O 0.04933 0.00062 0.03546 12 O -0.05762 -0.42709 0.05180 13 O 0.07661 -0.16168 -0.15311 14 O 0.00333 0.01581 -0.34203 15 O 0.00057 0.00239 0.49111 16 O -0.45611 -0.00442 -0.65857 17 O 0.45784 -0.00539 -0.65793 18 O -0.00028 -0.01217 -0.00512 19 O 0.00075 -0.04235 0.15808 20 O -0.04634 -0.00700 -0.03010 21 O 0.04813 -0.00863 -0.03625 22 O -0.05152 0.01347 -0.13211 23 O 0.00444 0.00834 0.06054 24 O -0.00216 0.00306 -0.00505 25 O -0.00010 0.00805 -0.01390 26 O -4.88664 0.01198 -6.52570 27 O 0.06552 0.03581 0.06809 28 O -0.03359 -0.06999 0.12889 29 O 0.00232 -0.01122 -0.39473 30 O 0.00093 -0.00218 0.54078 31 O -0.45583 0.00767 -0.66187 32 O 0.45491 0.00805 -0.66171 33 O -0.00406 -0.00683 0.01105 34 O 0.00349 0.00368 0.54233 35 O -0.03250 0.00035 -0.04179 36 O 0.02991 0.00362 -0.04428 37 O 0.03409 -0.15986 0.05560 38 O -0.00263 -0.01024 0.04195 39 O 0.02821 -0.03754 -0.02859 40 O -0.04039 -0.03838 -0.02430 41 O -0.00146 0.15620 0.13952 42 O -0.04462 -0.04376 -0.02952 43 O 0.03140 -0.05074 -0.01936 44 O 0.00037 0.00877 1.44315 45 O -0.00007 -0.00823 1.42961 46 O 0.00064 -0.00073 1.39823 47 Ru 0.00052 -0.00642 1.64048 48 Ru -0.00373 0.00792 -2.40772 49 Ru -0.00072 0.04100 0.26450 50 Ru 0.00623 0.01264 -0.37088 51 Ru -0.01079 -0.08288 -0.23692 52 Ru 0.00135 0.00833 -0.00112 53 Ru -0.01522 -0.08160 -0.03351 54 Ru -0.02421 -0.50495 -0.97172 55 Ru -0.00111 0.00503 1.65055 56 Ru -0.00128 0.05886 -2.37239 57 Ru -0.00231 -0.06565 0.36398 58 Ru -0.00647 0.10784 -0.27010 59 Ru -0.01352 0.02767 0.00156 60 Ru 0.00209 -0.00269 0.01661 61 Ru 0.05316 -0.03329 -0.28270 62 Ru 0.00117 0.00211 1.66530 63 Ru -0.00087 -0.06958 -2.38718 64 Ru -0.00346 0.03560 0.34523 65 Ru -0.00536 -0.10740 -0.31079 66 Ru -0.00182 -0.00111 -0.24275 67 Ru -0.01300 -0.00038 0.02802 68 O 0.02543 0.01536 0.03678 69 O 0.44354 0.01406 -0.04115 70 O 0.00778 0.01523 0.03561 71 O -0.13818 -0.11176 -0.07622 72 Ti 0.00527 -0.01061 -0.01377 73 Ti -0.00611 1.34570 -1.16038 74 Ti -0.00290 0.50670 0.32552 75 O 4.70164 0.35592 7.35059 76 H -0.20541 -0.08081 2.23493 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O H OTi O Ti O O OTi O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196493 -0.001881 20.157464 ( 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 -0.002208 0.027863 23.312619 ( 0.0000, 0.0000, 0.0000) 9 O 3.196455 0.003591 22.761250 ( 0.0000, 0.0000, 0.0000) 10 O 1.257439 1.555740 21.385614 ( 0.0000, 0.0000, 0.0000) 11 O 5.132693 1.554480 21.381518 ( 0.0000, 0.0000, 0.0000) 12 O -0.008090 0.050670 25.825177 ( 0.0000, 0.0000, 0.0000) 13 O 4.421308 1.552607 24.663932 ( 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 3.195966 3.117883 20.170582 ( 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 -0.013697 2.981442 23.321657 ( 0.0000, 0.0000, 0.0000) 23 O 3.198409 3.106548 22.736062 ( 0.0000, 0.0000, 0.0000) 24 O 1.224268 4.670300 21.440120 ( 0.0000, 0.0000, 0.0000) 25 O 5.166531 4.671119 21.437483 ( 0.0000, 0.0000, 0.0000) 26 O -0.024524 3.036560 25.708995 ( 0.0000, 0.0000, 0.0000) 27 O 4.449375 4.632547 24.718964 ( 0.0000, 0.0000, 0.0000) 28 O 1.941115 4.626779 24.701992 ( 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 6.223181 20.182911 ( 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 -0.010763 6.226641 23.446010 ( 0.0000, 0.0000, 0.0000) 38 O 3.197353 6.229986 22.548544 ( 0.0000, 0.0000, 0.0000) 39 O 1.226751 7.780990 21.432551 ( 0.0000, 0.0000, 0.0000) 40 O 5.162829 7.780723 21.427089 ( 0.0000, 0.0000, 0.0000) 41 O -0.003147 6.198932 25.978924 ( 0.0000, 0.0000, 0.0000) 42 O 4.438313 7.822556 24.757013 ( 0.0000, 0.0000, 0.0000) 43 O 1.946322 7.818125 24.750596 ( 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 -0.004436 0.016798 21.413254 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195088 1.547286 21.470313 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189429 -0.007812 24.944466 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012025 1.466755 24.551258 ( 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 -0.003443 3.101859 21.423351 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195694 4.656120 21.459794 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196986 3.126704 24.892924 ( 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 -0.003253 6.226506 21.440369 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194755 7.803452 21.465780 ( 0.0000, 0.0000, 0.0000) 68 O 3.185829 6.177276 26.797279 ( 0.0000, 0.0000, 0.0000) 69 O 3.208140 3.036732 26.580323 ( 0.0000, 0.0000, 0.0000) 70 O 3.179881 0.125337 26.621582 ( 0.0000, 0.0000, 0.0000) 71 O 1.954173 1.559483 24.659194 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194478 6.218882 25.156297 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000486 4.817729 24.812810 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003237 7.711059 24.877931 ( 0.0000, 0.0000, 0.0000) 75 O 0.691315 3.077929 26.770494 ( 0.0000, 0.0000, 0.0000) 76 H 0.007908 3.041981 27.438860 ( 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 12:26:18 -1.78 +inf -550.734756 3 1 iter: 2 12:27:18 -2.47 -2.80 -552.227280 3 1 iter: 3 12:28:19 -2.84 -1.96 -550.786072 3 1 iter: 4 12:29:19 -3.35 -2.67 -550.741179 3 1 iter: 5 12:30:19 -3.49 -2.79 -550.705595 3 1 iter: 6 12:31:20 -3.40 -2.98 -550.673952 3 1 iter: 7 12:32:20 -3.73 -3.03 -550.669434 3 1 iter: 8 12:33:20 -4.39 -3.04 -550.673812 2 1 iter: 9 12:34:20 -4.28 -3.26 -550.667725 2 1 iter: 10 12:35:21 -4.28 -3.45 -550.672648 3 1 iter: 11 12:36:21 -4.35 -3.24 -550.672671 2 1 iter: 12 12:37:21 -4.69 -3.34 -550.664106 3 1 iter: 13 12:38:21 -5.14 -3.66 -550.665559 3 1 iter: 14 12:39:21 -5.53 -3.78 -550.666080 3 1 iter: 15 12:40:21 -5.30 -3.65 -550.661771 2 1 iter: 16 12:41:22 -5.36 -3.39 -550.664600 2 1 iter: 17 12:42:22 -5.75 -4.06 -550.663868 2 1 iter: 18 12:43:22 -6.11 -4.10 -550.663992 2 1 iter: 19 12:44:23 -5.91 -4.29 -550.665659 3 1 iter: 20 12:45:23 -6.03 -3.96 -550.664407 2 1 iter: 21 12:46:23 -6.29 -4.22 -550.663862 2 1 iter: 22 12:47:24 -6.48 -4.33 -550.664492 2 1 iter: 23 12:48:24 -6.97 -4.38 -550.663910 2 1 iter: 24 12:49:24 -7.21 -4.66 -550.664144 2 1 iter: 25 12:50:24 -7.49 -4.70 -550.664080 2 1 Converged after 25 iterations. Dipole moment: (-56.924774, -62.611275, -0.260372) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +469.666549 Potential: -630.569288 External: +0.000000 XC: -415.033617 Entropy (-ST): -1.690696 Local: +26.117624 -------------------------- Free energy: -551.509428 Extrapolated: -550.664080 Dipole-layer corrected work functions: 5.685678, 6.475623 eV Fermi level: -6.08065 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.18324 0.49074 0 341 -6.11303 0.38683 0 342 -6.08178 0.33521 0 343 -6.04161 0.26908 1 340 -6.15856 0.45699 1 341 -6.13378 0.41986 1 342 -6.11420 0.38873 1 343 -6.07011 0.31578 Gap: 0.012 eV Transition (v -> c): (s=0, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=343, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00428 -0.00280 -0.34296 1 O 0.00010 0.00290 0.49742 2 O -0.45982 -0.00241 -0.66533 3 O 0.46313 -0.00018 -0.66507 4 O -0.00066 0.01870 0.01143 5 O 0.01564 0.05946 0.18805 6 O 0.01843 0.01542 -0.07027 7 O -0.01814 0.01340 -0.07200 8 O 0.05352 -0.57783 -0.27278 9 O -0.00926 -0.01035 -0.01134 10 O -0.05082 -0.00396 0.02606 11 O 0.04431 -0.01523 0.02691 12 O -0.05383 -0.36148 0.00096 13 O 0.07429 -0.16327 -0.15927 14 O 0.00321 0.01641 -0.34084 15 O 0.00048 0.00193 0.49156 16 O -0.45592 -0.00452 -0.65886 17 O 0.45735 -0.00546 -0.65806 18 O -0.00012 -0.01143 -0.00256 19 O 0.00141 -0.04158 0.14330 20 O -0.04622 -0.00667 -0.02991 21 O 0.04790 -0.00857 -0.03616 22 O -0.04713 -0.00979 -0.16732 23 O 0.00192 0.00340 0.04060 24 O 0.00508 0.00410 -0.01625 25 O -0.00785 0.00927 -0.02339 26 O -3.39705 0.12302 -4.29041 27 O 0.02604 0.04164 0.02744 28 O 0.02634 -0.03478 0.09826 29 O 0.00249 -0.00803 -0.39583 30 O 0.00103 -0.00288 0.54266 31 O -0.45545 0.00766 -0.66205 32 O 0.45470 0.00797 -0.66198 33 O -0.00450 -0.01038 0.01037 34 O 0.00264 0.00411 0.52096 35 O -0.03297 0.00066 -0.04053 36 O 0.03066 0.00418 -0.04320 37 O 0.04216 -0.09284 -0.06829 38 O -0.00331 -0.01205 0.03088 39 O 0.03390 -0.04547 -0.04966 40 O -0.04706 -0.04588 -0.05066 41 O 0.00055 0.19317 0.07406 42 O -0.07988 -0.03873 -0.04613 43 O 0.06317 -0.04539 -0.03076 44 O 0.00027 0.00905 1.44253 45 O -0.00022 -0.00828 1.42941 46 O 0.00061 -0.00084 1.39784 47 Ru 0.00051 -0.00674 1.64083 48 Ru -0.00368 0.00736 -2.40787 49 Ru -0.00047 0.04198 0.26384 50 Ru 0.00647 0.02084 -0.37744 51 Ru -0.00227 -0.08777 -0.23208 52 Ru 0.00374 0.00752 0.00979 53 Ru -0.00685 -0.08128 -0.00446 54 Ru 0.02333 -0.21704 -0.57743 55 Ru -0.00107 0.00552 1.64936 56 Ru -0.00088 0.05962 -2.37264 57 Ru -0.00214 -0.06559 0.36283 58 Ru -0.00653 0.09688 -0.27794 59 Ru -0.01529 0.01601 -0.01293 60 Ru 0.00242 -0.00224 0.02249 61 Ru 0.03252 -0.01564 -0.20411 62 Ru 0.00114 0.00234 1.66594 63 Ru -0.00092 -0.06964 -2.38765 64 Ru -0.00385 0.03400 0.34459 65 Ru -0.00609 -0.10698 -0.32879 66 Ru 0.00037 -0.00145 -0.20485 67 Ru -0.01157 -0.00104 0.04225 68 O 0.02478 0.02160 0.03748 69 O 0.39256 -0.00546 -0.06870 70 O 0.00656 0.01570 0.02130 71 O -0.08890 -0.12707 -0.08097 72 Ti 0.00589 -0.02771 -0.00193 73 Ti -0.00544 0.92191 -0.91040 74 Ti -0.00651 0.51422 0.35949 75 O 3.31909 0.21052 5.30472 76 H -0.35392 -0.08019 1.62116 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O OTi O Ti O O OTi O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196486 -0.001418 20.157683 ( 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 -0.000815 0.013419 23.305802 ( 0.0000, 0.0000, 0.0000) 9 O 3.196256 0.003389 22.761173 ( 0.0000, 0.0000, 0.0000) 10 O 1.256151 1.555770 21.386394 ( 0.0000, 0.0000, 0.0000) 11 O 5.133814 1.554253 21.382333 ( 0.0000, 0.0000, 0.0000) 12 O -0.009456 0.041192 25.825017 ( 0.0000, 0.0000, 0.0000) 13 O 4.423204 1.548092 24.659591 ( 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 3.195962 3.117605 20.170502 ( 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 -0.014909 2.981168 23.316875 ( 0.0000, 0.0000, 0.0000) 23 O 3.198493 3.106645 22.737120 ( 0.0000, 0.0000, 0.0000) 24 O 1.224278 4.670382 21.439823 ( 0.0000, 0.0000, 0.0000) 25 O 5.166440 4.671324 21.437013 ( 0.0000, 0.0000, 0.0000) 26 O -0.018272 3.039801 25.697221 ( 0.0000, 0.0000, 0.0000) 27 O 4.449556 4.633555 24.719562 ( 0.0000, 0.0000, 0.0000) 28 O 1.942161 4.625717 24.704309 ( 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 3.195486 6.222952 20.183174 ( 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 -0.009768 6.223934 23.445249 ( 0.0000, 0.0000, 0.0000) 38 O 3.197280 6.229712 22.549280 ( 0.0000, 0.0000, 0.0000) 39 O 1.227529 7.779917 21.431559 ( 0.0000, 0.0000, 0.0000) 40 O 5.161712 7.779618 21.426091 ( 0.0000, 0.0000, 0.0000) 41 O -0.003156 6.204484 25.980931 ( 0.0000, 0.0000, 0.0000) 42 O 4.436760 7.821718 24.755904 ( 0.0000, 0.0000, 0.0000) 43 O 1.947510 7.817132 24.749834 ( 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 -0.004474 0.014555 21.406919 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195160 1.547490 21.470408 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189058 -0.009669 24.945249 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010422 1.460128 24.536999 ( 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 -0.003775 3.102270 21.423289 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195758 4.656113 21.460329 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197347 3.127265 24.890123 ( 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 -0.003232 6.226499 21.434846 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194454 7.803354 21.466709 ( 0.0000, 0.0000, 0.0000) 68 O 3.186441 6.177843 26.797713 ( 0.0000, 0.0000, 0.0000) 69 O 3.218282 3.036863 26.576495 ( 0.0000, 0.0000, 0.0000) 70 O 3.180082 0.125608 26.621330 ( 0.0000, 0.0000, 0.0000) 71 O 1.951344 1.556074 24.656885 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194559 6.217815 25.156678 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001064 4.840291 24.791156 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003319 7.723350 24.887306 ( 0.0000, 0.0000, 0.0000) 75 O 0.686135 3.083798 26.808529 ( 0.0000, 0.0000, 0.0000) 76 H -0.004457 3.040304 27.476864 ( 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 12:52:39 -1.80 +inf -551.040818 2 1 iter: 2 12:53:39 -2.53 -2.91 -551.415695 4 1 iter: 3 12:54:40 -2.91 -2.37 -551.292136 3 1 iter: 4 12:55:40 -3.29 -2.33 -551.024268 3 1 iter: 5 12:56:40 -3.63 -2.96 -551.011889 3 1 iter: 6 12:57:40 -3.50 -2.97 -550.984143 3 1 iter: 7 12:58:41 -3.56 -2.96 -550.981625 3 1 iter: 8 12:59:41 -3.96 -3.38 -550.977553 3 1 iter: 9 13:00:41 -4.20 -3.34 -550.982098 3 1 iter: 10 13:01:42 -4.18 -3.08 -550.976358 3 1 iter: 11 13:02:42 -4.38 -3.54 -550.984720 3 1 iter: 12 13:03:42 -4.99 -3.41 -550.978705 3 1 iter: 13 13:04:43 -5.25 -3.81 -550.976143 2 1 iter: 14 13:05:43 -5.25 -3.54 -550.982137 2 1 iter: 15 13:06:44 -5.39 -3.50 -550.978783 2 1 iter: 16 13:07:44 -5.64 -4.00 -550.977109 3 1 iter: 17 13:08:44 -5.96 -4.03 -550.977471 2 1 iter: 18 13:09:44 -6.15 -4.00 -550.978057 2 1 iter: 19 13:10:45 -6.20 -4.27 -550.977725 2 1 iter: 20 13:11:45 -6.66 -4.40 -550.978059 2 1 iter: 21 13:12:46 -6.82 -4.60 -550.978596 2 1 iter: 22 13:13:46 -6.94 -4.22 -550.977474 2 1 iter: 23 13:14:46 -6.89 -4.35 -550.978149 2 1 iter: 24 13:15:46 -6.89 -4.66 -550.978294 2 1 iter: 25 13:16:47 -7.08 -4.43 -550.978191 2 1 iter: 26 13:17:49 -7.42 -4.67 -550.977981 2 1 Converged after 26 iterations. Dipole moment: (-57.168459, -60.704002, -0.276873) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +466.716529 Potential: -628.609537 External: +0.000000 XC: -414.368946 Entropy (-ST): -1.683150 Local: +26.125547 -------------------------- Free energy: -551.819556 Extrapolated: -550.977981 Dipole-layer corrected work functions: 5.685406, 6.525414 eV Fermi level: -6.10541 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.20786 0.49056 0 341 -6.13934 0.38935 0 342 -6.10847 0.33843 0 343 -6.06624 0.26887 1 340 -6.18563 0.46030 1 341 -6.16332 0.42723 1 342 -6.13891 0.38865 1 343 -6.09491 0.31585 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00421 -0.00437 -0.34235 1 O 0.00009 0.00344 0.49808 2 O -0.45988 -0.00236 -0.66504 3 O 0.46324 -0.00016 -0.66468 4 O -0.00185 0.01709 0.01565 5 O 0.01493 0.05925 0.12287 6 O 0.01849 0.01476 -0.06940 7 O -0.01852 0.01286 -0.07114 8 O 0.04456 -0.47196 -0.14394 9 O -0.01118 -0.01477 -0.03392 10 O -0.04434 -0.01966 0.01302 11 O 0.03672 -0.02999 0.01282 12 O -0.03401 -0.28540 0.00833 13 O 0.08165 -0.15875 -0.16531 14 O 0.00310 0.01691 -0.33970 15 O 0.00038 0.00172 0.49157 16 O -0.45582 -0.00429 -0.65895 17 O 0.45703 -0.00519 -0.65801 18 O 0.00013 -0.00952 0.00003 19 O 0.00180 -0.04221 0.13194 20 O -0.04629 -0.00626 -0.02913 21 O 0.04782 -0.00838 -0.03551 22 O -0.02978 -0.02214 -0.16400 23 O -0.00089 -0.00213 0.02411 24 O 0.01092 0.00429 -0.02824 25 O -0.01429 0.00969 -0.03350 26 O -2.35419 0.18640 -2.56689 27 O 0.00769 0.04590 -0.01392 28 O 0.05779 -0.00275 0.06794 29 O 0.00253 -0.00576 -0.39637 30 O 0.00114 -0.00340 0.54428 31 O -0.45540 0.00740 -0.66197 32 O 0.45483 0.00765 -0.66197 33 O -0.00486 -0.01326 0.00923 34 O 0.00173 0.00385 0.49545 35 O -0.03404 0.00079 -0.03848 36 O 0.03195 0.00451 -0.04144 37 O 0.04330 -0.00989 -0.20810 38 O -0.00388 -0.01292 0.02015 39 O 0.03817 -0.05046 -0.07240 40 O -0.05149 -0.05120 -0.08051 41 O 0.00237 0.18807 -0.01341 42 O -0.10951 -0.03787 -0.06267 43 O 0.09141 -0.04234 -0.03971 44 O 0.00020 0.00888 1.44319 45 O -0.00037 -0.00801 1.43059 46 O 0.00058 -0.00079 1.39876 47 Ru 0.00050 -0.00744 1.64155 48 Ru -0.00358 0.00657 -2.40644 49 Ru -0.00033 0.04250 0.26599 50 Ru 0.00658 0.03080 -0.38736 51 Ru 0.00280 -0.08442 -0.19665 52 Ru 0.00487 0.00353 0.01672 53 Ru 0.00474 -0.08301 0.01299 54 Ru 0.04521 0.02111 -0.27055 55 Ru -0.00104 0.00648 1.64866 56 Ru -0.00057 0.06097 -2.37178 57 Ru -0.00202 -0.06535 0.36356 58 Ru -0.00615 0.08815 -0.28808 59 Ru -0.01506 0.00565 -0.03620 60 Ru 0.00234 -0.00289 0.02406 61 Ru 0.02275 -0.00854 -0.14648 62 Ru 0.00108 0.00261 1.66698 63 Ru -0.00100 -0.07012 -2.38709 64 Ru -0.00423 0.03243 0.34663 65 Ru -0.00629 -0.10762 -0.34876 66 Ru 0.00174 -0.00175 -0.17086 67 Ru -0.00946 -0.00193 0.05021 68 O 0.02431 0.02615 0.03960 69 O 0.35622 -0.02552 -0.08953 70 O 0.00553 0.01857 0.01673 71 O -0.04558 -0.12381 -0.07583 72 Ti 0.00707 -0.03675 0.01179 73 Ti -0.00380 0.50593 -0.51598 74 Ti -0.00172 0.52954 0.36554 75 O 2.23510 0.10519 3.70845 76 H -0.38935 -0.08666 1.10088 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru O Ru ORu O O Ru O O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196453 -0.000900 20.158036 ( 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 0.000677 -0.001738 23.300184 ( 0.0000, 0.0000, 0.0000) 9 O 3.195976 0.003054 22.760619 ( 0.0000, 0.0000, 0.0000) 10 O 1.254749 1.555487 21.387043 ( 0.0000, 0.0000, 0.0000) 11 O 5.135000 1.553676 21.382999 ( 0.0000, 0.0000, 0.0000) 12 O -0.010706 0.031442 25.825104 ( 0.0000, 0.0000, 0.0000) 13 O 4.425590 1.542947 24.654431 ( 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 3.195962 3.117308 20.170459 ( 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 -0.016009 2.980642 23.311497 ( 0.0000, 0.0000, 0.0000) 23 O 3.198531 3.106656 22.738074 ( 0.0000, 0.0000, 0.0000) 24 O 1.224425 4.670486 21.439223 ( 0.0000, 0.0000, 0.0000) 25 O 5.166189 4.671580 21.436242 ( 0.0000, 0.0000, 0.0000) 26 O -0.014359 3.044685 25.691059 ( 0.0000, 0.0000, 0.0000) 27 O 4.449610 4.634842 24.719541 ( 0.0000, 0.0000, 0.0000) 28 O 1.943813 4.625092 24.706539 ( 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 3.195353 6.222622 20.183462 ( 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 -0.008559 6.222353 23.441551 ( 0.0000, 0.0000, 0.0000) 38 O 3.197181 6.229365 22.549970 ( 0.0000, 0.0000, 0.0000) 39 O 1.228546 7.778541 21.429902 ( 0.0000, 0.0000, 0.0000) 40 O 5.160293 7.778203 21.424291 ( 0.0000, 0.0000, 0.0000) 41 O -0.003128 6.210711 25.981656 ( 0.0000, 0.0000, 0.0000) 42 O 4.434277 7.820693 24.754278 ( 0.0000, 0.0000, 0.0000) 43 O 1.949526 7.815963 24.748770 ( 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 -0.004438 0.011979 21.400230 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195269 1.547649 21.470678 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.188882 -0.011942 24.946257 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.008428 1.456678 24.525296 ( 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 -0.004174 3.102575 21.422710 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195831 4.656082 21.460987 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197734 3.127766 24.887240 ( 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 -0.003187 6.226480 21.429006 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194140 7.803237 21.467976 ( 0.0000, 0.0000, 0.0000) 68 O 3.187161 6.178590 26.798397 ( 0.0000, 0.0000, 0.0000) 69 O 3.229608 3.036590 26.572108 ( 0.0000, 0.0000, 0.0000) 70 O 3.180293 0.126016 26.621156 ( 0.0000, 0.0000, 0.0000) 71 O 1.948923 1.552188 24.654338 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194693 6.216500 25.157272 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001605 4.859816 24.772357 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003342 7.738382 24.898377 ( 0.0000, 0.0000, 0.0000) 75 O 0.681721 3.088715 26.847979 ( 0.0000, 0.0000, 0.0000) 76 H -0.018650 3.038109 27.513264 ( 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 13:20:04 -1.84 +inf -551.268837 3 1 iter: 2 13:21:04 -2.45 -2.78 -553.817962 3 1 iter: 3 13:22:05 -2.77 -1.94 -551.294689 3 1 iter: 4 13:23:05 -3.28 -2.60 -551.224101 3 1 iter: 5 13:24:06 -3.72 -3.03 -551.218873 3 1 iter: 6 13:25:06 -3.80 -3.08 -551.194821 3 1 iter: 7 13:26:06 -3.60 -3.15 -551.193836 3 1 iter: 8 13:27:06 -3.74 -3.26 -551.189013 3 1 iter: 9 13:28:07 -4.20 -3.42 -551.193207 2 1 iter: 10 13:29:07 -4.46 -3.02 -551.188729 3 1 iter: 11 13:30:07 -4.35 -3.42 -551.214770 3 1 iter: 12 13:31:07 -4.52 -3.00 -551.193146 3 1 iter: 13 13:32:07 -4.86 -3.45 -551.190160 2 1 iter: 14 13:33:08 -5.16 -3.80 -551.191571 2 1 iter: 15 13:34:08 -5.38 -3.60 -551.189617 2 1 iter: 16 13:35:08 -5.58 -3.88 -551.189420 3 1 iter: 17 13:36:08 -5.92 -3.95 -551.190644 2 1 iter: 18 13:37:09 -5.93 -3.82 -551.188965 3 1 iter: 19 13:38:09 -5.88 -4.10 -551.187878 2 1 iter: 20 13:39:09 -6.01 -3.82 -551.188996 2 1 iter: 21 13:40:09 -6.14 -4.27 -551.188819 2 1 iter: 22 13:41:10 -6.30 -4.40 -551.188380 2 1 iter: 23 13:42:10 -6.38 -4.25 -551.189109 2 1 iter: 24 13:43:10 -6.69 -4.52 -551.188860 2 1 iter: 25 13:44:10 -6.90 -4.73 -551.188551 2 1 iter: 26 13:45:10 -7.01 -4.35 -551.188994 2 1 iter: 27 13:46:10 -7.20 -4.66 -551.189049 2 1 iter: 28 13:47:10 -7.09 -4.70 -551.188671 2 1 iter: 29 13:48:11 -7.05 -4.68 -551.188880 2 1 iter: 30 13:49:11 -7.21 -4.99 -551.188922 2 1 iter: 31 13:50:11 -7.24 -4.84 -551.188758 2 1 iter: 32 13:51:11 -7.60 -4.80 -551.188828 2 1 Converged after 32 iterations. Dipole moment: (-57.270933, -58.537183, -0.292387) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +464.288631 Potential: -626.982951 External: +0.000000 XC: -413.781671 Entropy (-ST): -1.675924 Local: +26.125125 -------------------------- Free energy: -552.026790 Extrapolated: -551.188828 Dipole-layer corrected work functions: 5.685439, 6.572515 eV Fermi level: -6.12898 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.23111 0.49015 0 341 -6.16440 0.39177 0 342 -6.13353 0.34092 0 343 -6.09041 0.26984 1 340 -6.21205 0.46434 1 341 -6.19089 0.43335 1 342 -6.16229 0.38834 1 343 -6.11843 0.31577 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00416 -0.00521 -0.34136 1 O 0.00009 0.00441 0.49956 2 O -0.46005 -0.00221 -0.66472 3 O 0.46340 -0.00009 -0.66426 4 O -0.00308 0.01425 0.01856 5 O 0.01460 0.05532 0.05842 6 O 0.01828 0.01430 -0.06838 7 O -0.01855 0.01259 -0.07027 8 O 0.03267 -0.32391 -0.03810 9 O -0.01223 -0.01882 -0.05206 10 O -0.03697 -0.03458 -0.00088 11 O 0.02845 -0.04300 -0.00231 12 O -0.01775 -0.11611 0.08289 13 O 0.09021 -0.16313 -0.18909 14 O 0.00306 0.01579 -0.33879 15 O 0.00029 0.00109 0.49201 16 O -0.45572 -0.00442 -0.65900 17 O 0.45677 -0.00524 -0.65796 18 O 0.00038 -0.00795 0.00260 19 O 0.00167 -0.04552 0.12263 20 O -0.04630 -0.00627 -0.02819 21 O 0.04765 -0.00857 -0.03471 22 O -0.00334 -0.03000 -0.13304 23 O -0.00345 -0.00789 0.01351 24 O 0.01453 0.00309 -0.04012 25 O -0.01869 0.00845 -0.04376 26 O -1.62933 0.19008 -1.32085 27 O 0.00155 0.04560 -0.05124 28 O 0.06822 0.02091 0.03868 29 O 0.00241 -0.00423 -0.39602 30 O 0.00123 -0.00382 0.54669 31 O -0.45557 0.00746 -0.66187 32 O 0.45520 0.00766 -0.66192 33 O -0.00511 -0.01570 0.00684 34 O 0.00087 0.00257 0.46467 35 O -0.03550 0.00110 -0.03602 36 O 0.03354 0.00492 -0.03943 37 O 0.03396 0.05831 -0.33657 38 O -0.00448 -0.01362 0.01071 39 O 0.03985 -0.05145 -0.09798 40 O -0.05228 -0.05378 -0.11216 41 O 0.00590 0.14785 -0.08294 42 O -0.12939 -0.03719 -0.07347 43 O 0.11436 -0.03853 -0.04205 44 O 0.00013 0.00930 1.44243 45 O -0.00050 -0.00826 1.43038 46 O 0.00055 -0.00081 1.39815 47 Ru 0.00049 -0.00743 1.64313 48 Ru -0.00341 0.00577 -2.40677 49 Ru -0.00030 0.04297 0.26982 50 Ru 0.00655 0.04228 -0.39980 51 Ru 0.00438 -0.07323 -0.11846 52 Ru 0.00464 -0.00184 0.01925 53 Ru 0.01848 -0.08700 0.02858 54 Ru 0.04433 0.18391 -0.05034 55 Ru -0.00104 0.00706 1.64882 56 Ru -0.00033 0.06173 -2.37227 57 Ru -0.00192 -0.06513 0.36497 58 Ru -0.00533 0.08233 -0.30157 59 Ru -0.01260 0.00050 -0.05859 60 Ru 0.00201 -0.00222 0.02221 61 Ru 0.02510 -0.00679 -0.11099 62 Ru 0.00098 0.00269 1.66847 63 Ru -0.00113 -0.07002 -2.38763 64 Ru -0.00457 0.03070 0.35020 65 Ru -0.00594 -0.10904 -0.37017 66 Ru 0.00259 -0.00484 -0.12308 67 Ru -0.00711 -0.00676 0.04966 68 O 0.02445 0.02929 0.04539 69 O 0.28869 -0.03695 -0.06139 70 O 0.00592 0.02248 0.01587 71 O -0.00648 -0.10784 -0.07100 72 Ti 0.00916 -0.03969 0.02174 73 Ti -0.00343 0.28376 -0.16779 74 Ti 0.00012 0.47207 0.30133 75 O 1.47280 0.04870 2.52812 76 H -0.37500 -0.07423 0.68817 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O 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 RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196389 -0.000363 20.158516 ( 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 0.002142 -0.016076 23.296023 ( 0.0000, 0.0000, 0.0000) 9 O 3.195627 0.002574 22.759562 ( 0.0000, 0.0000, 0.0000) 10 O 1.253300 1.554829 21.387472 ( 0.0000, 0.0000, 0.0000) 11 O 5.136185 1.552713 21.383418 ( 0.0000, 0.0000, 0.0000) 12 O -0.011791 0.023716 25.826722 ( 0.0000, 0.0000, 0.0000) 13 O 4.428495 1.537077 24.648139 ( 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 3.195968 3.116999 20.170465 ( 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 -0.016725 2.979883 23.306096 ( 0.0000, 0.0000, 0.0000) 23 O 3.198514 3.106547 22.738934 ( 0.0000, 0.0000, 0.0000) 24 O 1.224695 4.670586 21.438270 ( 0.0000, 0.0000, 0.0000) 25 O 5.165786 4.671855 21.435123 ( 0.0000, 0.0000, 0.0000) 26 O -0.013172 3.050372 25.690757 ( 0.0000, 0.0000, 0.0000) 27 O 4.449647 4.636323 24.718761 ( 0.0000, 0.0000, 0.0000) 28 O 1.945842 4.624917 24.708515 ( 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 3.195194 6.222186 20.183745 ( 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 -0.007345 6.222063 23.434455 ( 0.0000, 0.0000, 0.0000) 38 O 3.197053 6.228948 22.550573 ( 0.0000, 0.0000, 0.0000) 39 O 1.229762 7.776928 21.427429 ( 0.0000, 0.0000, 0.0000) 40 O 5.158636 7.776519 21.421523 ( 0.0000, 0.0000, 0.0000) 41 O -0.003023 6.216882 25.980981 ( 0.0000, 0.0000, 0.0000) 42 O 4.430926 7.819502 24.752177 ( 0.0000, 0.0000, 0.0000) 43 O 1.952390 7.814667 24.747495 ( 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 -0.004366 0.009264 21.394251 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195394 1.547718 21.471073 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189003 -0.014655 24.947546 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006357 1.456359 24.516393 ( 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 -0.004592 3.102813 21.421525 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195907 4.656049 21.461707 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198309 3.128167 24.884223 ( 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 -0.003121 6.226392 21.423360 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193832 7.803022 21.469447 ( 0.0000, 0.0000, 0.0000) 68 O 3.187989 6.179506 26.799398 ( 0.0000, 0.0000, 0.0000) 69 O 3.241177 3.035978 26.568021 ( 0.0000, 0.0000, 0.0000) 70 O 3.180533 0.126586 26.621096 ( 0.0000, 0.0000, 0.0000) 71 O 1.947085 1.548115 24.651591 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194903 6.215009 25.158077 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002091 4.877481 24.757853 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003340 7.754644 24.909725 ( 0.0000, 0.0000, 0.0000) 75 O 0.678466 3.092993 26.887616 ( 0.0000, 0.0000, 0.0000) 76 H -0.033868 3.035755 27.546885 ( 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 13:53:24 -1.91 +inf -551.394640 3 1 iter: 2 13:54:25 -2.53 -2.81 -553.053993 3 1 iter: 3 13:55:25 -2.87 -2.03 -551.486792 3 1 iter: 4 13:56:26 -3.36 -2.49 -551.354582 3 1 iter: 5 13:57:26 -3.81 -3.07 -551.349740 3 1 iter: 6 13:58:27 -3.89 -3.13 -551.328784 3 1 iter: 7 13:59:27 -3.72 -3.18 -551.329600 3 1 iter: 8 14:00:27 -3.85 -3.40 -551.324420 3 1 iter: 9 14:01:28 -4.29 -3.41 -551.328388 2 1 iter: 10 14:02:28 -4.41 -3.08 -551.327523 3 1 iter: 11 14:03:28 -4.43 -3.46 -551.327019 2 1 iter: 12 14:04:29 -4.78 -3.52 -551.324168 3 1 iter: 13 14:05:29 -5.06 -3.82 -551.328093 3 1 iter: 14 14:06:29 -5.39 -3.56 -551.325719 3 1 iter: 15 14:07:29 -5.61 -3.77 -551.324708 2 1 iter: 16 14:08:29 -5.78 -3.87 -551.324957 2 1 iter: 17 14:09:30 -5.96 -4.02 -551.325727 2 1 iter: 18 14:10:30 -5.82 -3.84 -551.323817 2 1 iter: 19 14:11:30 -6.09 -3.95 -551.324758 2 1 iter: 20 14:12:30 -6.04 -4.28 -551.324196 2 1 iter: 21 14:13:30 -6.03 -4.29 -551.324422 2 1 iter: 22 14:14:31 -6.09 -4.24 -551.324126 2 1 iter: 23 14:15:31 -6.24 -4.28 -551.324861 2 1 iter: 24 14:16:31 -6.63 -4.35 -551.324384 2 1 iter: 25 14:17:31 -6.80 -4.57 -551.324633 2 1 iter: 26 14:18:31 -7.01 -4.76 -551.324643 2 1 iter: 27 14:19:31 -6.83 -4.65 -551.324736 2 1 iter: 28 14:20:32 -7.26 -4.75 -551.324455 2 1 iter: 29 14:21:32 -7.25 -4.90 -551.324641 2 1 iter: 30 14:22:32 -7.53 -4.91 -551.324534 2 1 Converged after 30 iterations. Dipole moment: (-57.210608, -56.423264, -0.306085) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +462.302034 Potential: -625.634144 External: +0.000000 XC: -413.266561 Entropy (-ST): -1.669627 Local: +26.108951 -------------------------- Free energy: -552.159348 Extrapolated: -551.324534 Dipole-layer corrected work functions: 5.685642, 6.614277 eV Fermi level: -6.14996 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.25172 0.48967 0 341 -6.18662 0.39376 0 342 -6.15514 0.34196 0 343 -6.11250 0.27162 1 340 -6.23599 0.46848 1 341 -6.21446 0.43726 1 342 -6.18310 0.38807 1 343 -6.13940 0.31575 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00414 -0.00546 -0.34116 1 O 0.00010 0.00506 0.50016 2 O -0.46017 -0.00206 -0.66507 3 O 0.46347 -0.00003 -0.66451 4 O -0.00418 0.00953 0.01925 5 O 0.01460 0.04870 0.00093 6 O 0.01792 0.01398 -0.06783 7 O -0.01839 0.01248 -0.07002 8 O 0.02533 -0.17006 0.07122 9 O -0.01193 -0.02298 -0.06409 10 O -0.02900 -0.04600 -0.01353 11 O 0.02030 -0.05230 -0.01488 12 O -0.02168 0.06548 0.16661 13 O 0.07341 -0.13886 -0.18610 14 O 0.00314 0.01351 -0.33958 15 O 0.00020 0.00066 0.49134 16 O -0.45540 -0.00431 -0.65956 17 O 0.45633 -0.00504 -0.65847 18 O 0.00054 -0.00644 0.00468 19 O 0.00113 -0.05148 0.11384 20 O -0.04605 -0.00644 -0.02789 21 O 0.04722 -0.00889 -0.03457 22 O 0.02446 -0.03884 -0.07168 23 O -0.00547 -0.01274 0.00766 24 O 0.01562 0.00025 -0.04930 25 O -0.02075 0.00486 -0.05254 26 O -1.11382 0.14709 -0.42657 27 O 0.00989 0.04530 -0.08065 28 O 0.05473 0.03777 0.01069 29 O 0.00220 -0.00370 -0.39666 30 O 0.00133 -0.00396 0.54796 31 O -0.45569 0.00733 -0.66229 32 O 0.45551 0.00748 -0.66236 33 O -0.00513 -0.01738 0.00303 34 O 0.00027 -0.00017 0.42807 35 O -0.03698 0.00134 -0.03409 36 O 0.03506 0.00521 -0.03806 37 O 0.02319 0.10166 -0.39830 38 O -0.00492 -0.01439 0.00416 39 O 0.03973 -0.04868 -0.12538 40 O -0.04467 -0.05260 -0.13709 41 O 0.00722 0.09668 -0.11642 42 O -0.12033 -0.03909 -0.07529 43 O 0.11345 -0.03524 -0.03860 44 O 0.00008 0.00946 1.44212 45 O -0.00061 -0.00834 1.43065 46 O 0.00052 -0.00077 1.39803 47 Ru 0.00049 -0.00757 1.64317 48 Ru -0.00323 0.00488 -2.40810 49 Ru -0.00039 0.04292 0.27520 50 Ru 0.00649 0.05243 -0.41275 51 Ru 0.00280 -0.05650 -0.02742 52 Ru 0.00293 -0.00769 0.01640 53 Ru 0.03003 -0.07566 0.03564 54 Ru 0.03882 0.27432 0.09803 55 Ru -0.00105 0.00787 1.64767 56 Ru -0.00015 0.06264 -2.37420 57 Ru -0.00185 -0.06439 0.36707 58 Ru -0.00426 0.08133 -0.31772 59 Ru -0.00823 -0.00106 -0.07210 60 Ru 0.00122 -0.00230 0.01697 61 Ru 0.03265 -0.01712 -0.07399 62 Ru 0.00086 0.00278 1.66813 63 Ru -0.00129 -0.07002 -2.38955 64 Ru -0.00491 0.02875 0.35481 65 Ru -0.00526 -0.11082 -0.39098 66 Ru 0.00200 -0.00966 -0.08178 67 Ru -0.00503 -0.01378 0.03861 68 O 0.02482 0.03178 0.04992 69 O 0.20602 -0.05305 -0.06002 70 O 0.00751 0.02589 0.02009 71 O 0.02601 -0.09452 -0.07005 72 Ti 0.01105 -0.04271 0.03050 73 Ti -0.01015 0.09223 0.10039 74 Ti -0.00435 0.35991 0.17889 75 O 0.84279 -0.00570 1.66080 76 H -0.31207 -0.06389 0.38945 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O 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 RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196287 0.000142 20.159100 ( 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 0.003597 -0.028688 23.293976 ( 0.0000, 0.0000, 0.0000) 9 O 3.195227 0.001922 22.758007 ( 0.0000, 0.0000, 0.0000) 10 O 1.251853 1.553771 21.387626 ( 0.0000, 0.0000, 0.0000) 11 O 5.137328 1.551354 21.383553 ( 0.0000, 0.0000, 0.0000) 12 O -0.013011 0.019195 25.830442 ( 0.0000, 0.0000, 0.0000) 13 O 4.431481 1.530993 24.641077 ( 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 3.195978 3.116687 20.170528 ( 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 -0.016881 2.978817 23.301395 ( 0.0000, 0.0000, 0.0000) 23 O 3.198438 3.106301 22.739727 ( 0.0000, 0.0000, 0.0000) 24 O 1.225062 4.670645 21.436940 ( 0.0000, 0.0000, 0.0000) 25 O 5.165249 4.672098 21.433622 ( 0.0000, 0.0000, 0.0000) 26 O -0.015193 3.056040 25.696164 ( 0.0000, 0.0000, 0.0000) 27 O 4.449892 4.638002 24.717149 ( 0.0000, 0.0000, 0.0000) 28 O 1.947881 4.625203 24.710097 ( 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 3.195011 6.221644 20.183980 ( 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 -0.006196 6.222986 23.424464 ( 0.0000, 0.0000, 0.0000) 38 O 3.196896 6.228454 22.551089 ( 0.0000, 0.0000, 0.0000) 39 O 1.231159 7.775136 21.423945 ( 0.0000, 0.0000, 0.0000) 40 O 5.156893 7.774615 21.417722 ( 0.0000, 0.0000, 0.0000) 41 O -0.002861 6.222606 25.979195 ( 0.0000, 0.0000, 0.0000) 42 O 4.427131 7.818096 24.749701 ( 0.0000, 0.0000, 0.0000) 43 O 1.955790 7.813257 24.746098 ( 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 -0.004306 0.006569 21.389644 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195508 1.547656 21.471508 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189459 -0.017545 24.949050 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004278 1.458852 24.510321 ( 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 -0.004981 3.103019 21.419772 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195976 4.656002 21.462420 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199181 3.128262 24.881311 ( 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 -0.003055 6.226184 21.418045 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193536 7.802640 21.470927 ( 0.0000, 0.0000, 0.0000) 68 O 3.188934 6.180601 26.800728 ( 0.0000, 0.0000, 0.0000) 69 O 3.252333 3.034858 26.563854 ( 0.0000, 0.0000, 0.0000) 70 O 3.180828 0.127336 26.621244 ( 0.0000, 0.0000, 0.0000) 71 O 1.945933 1.543866 24.648582 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.195196 6.213310 25.159131 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002379 4.892462 24.748124 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003426 7.770809 24.919924 ( 0.0000, 0.0000, 0.0000) 75 O 0.675198 3.096315 26.927344 ( 0.0000, 0.0000, 0.0000) 76 H -0.049221 3.033259 27.577553 ( 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 14:24:44 -1.99 +inf -551.475642 3 1 iter: 2 14:25:45 -2.61 -2.82 -552.566417 3 1 iter: 3 14:26:46 -2.94 -2.13 -551.695903 3 1 iter: 4 14:27:46 -3.42 -2.36 -551.434438 3 1 iter: 5 14:28:46 -3.90 -3.11 -551.429072 3 1 iter: 6 14:29:47 -4.00 -3.20 -551.413161 2 1 iter: 7 14:30:47 -3.88 -3.22 -551.415395 3 1 iter: 8 14:31:48 -3.98 -3.38 -551.409016 3 1 iter: 9 14:32:48 -4.42 -3.40 -551.411844 3 1 iter: 10 14:33:48 -4.47 -3.56 -551.408853 3 1 iter: 11 14:34:49 -4.56 -3.47 -551.423301 3 1 iter: 12 14:35:49 -4.76 -3.09 -551.409473 3 1 iter: 13 14:36:49 -5.28 -3.92 -551.411493 2 1 iter: 14 14:37:49 -5.61 -3.65 -551.408849 3 1 iter: 15 14:38:50 -5.78 -3.93 -551.409677 2 1 iter: 16 14:39:50 -5.71 -4.09 -551.409397 2 1 iter: 17 14:40:50 -5.83 -4.22 -551.409732 2 1 iter: 18 14:41:50 -6.13 -3.94 -551.409077 2 1 iter: 19 14:42:51 -6.23 -4.08 -551.409974 2 1 iter: 20 14:43:51 -6.24 -4.11 -551.408972 2 1 iter: 21 14:44:51 -6.46 -4.21 -551.409257 2 1 iter: 22 14:45:51 -6.62 -4.43 -551.409426 2 1 iter: 23 14:46:51 -6.79 -4.67 -551.409296 2 1 iter: 24 14:47:51 -7.03 -4.66 -551.409355 2 1 iter: 25 14:48:52 -6.90 -4.44 -551.409785 2 1 iter: 26 14:49:52 -7.43 -4.36 -551.409372 2 1 Converged after 26 iterations. Dipole moment: (-56.964705, -54.601029, -0.317284) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +460.562044 Potential: -624.420337 External: +0.000000 XC: -412.809296 Entropy (-ST): -1.664940 Local: +26.090687 -------------------------- Free energy: -552.241842 Extrapolated: -551.409372 Dipole-layer corrected work functions: 5.685584, 6.648198 eV Fermi level: -6.16689 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.26841 0.48935 0 341 -6.20444 0.39519 0 342 -6.17178 0.34147 0 343 -6.13067 0.27361 1 340 -6.25536 0.47187 1 341 -6.23270 0.43922 1 342 -6.19999 0.38800 1 343 -6.15645 0.31595 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00412 -0.00477 -0.34059 1 O 0.00012 0.00538 0.50094 2 O -0.46033 -0.00187 -0.66515 3 O 0.46355 0.00006 -0.66450 4 O -0.00482 0.00247 0.01637 5 O 0.01490 0.04041 -0.04441 6 O 0.01718 0.01383 -0.06700 7 O -0.01780 0.01252 -0.06960 8 O 0.01542 -0.02496 0.16343 9 O -0.00916 -0.02655 -0.06537 10 O -0.02034 -0.05157 -0.02232 11 O 0.01143 -0.05586 -0.02163 12 O -0.00767 0.22646 0.22896 13 O 0.02125 -0.07500 -0.14510 14 O 0.00332 0.00984 -0.34092 15 O 0.00011 0.00048 0.49076 16 O -0.45494 -0.00408 -0.65975 17 O 0.45579 -0.00469 -0.65863 18 O 0.00057 -0.00513 0.00537 19 O 0.00014 -0.06000 0.10442 20 O -0.04577 -0.00683 -0.02737 21 O 0.04676 -0.00941 -0.03424 22 O 0.03807 -0.04154 -0.01726 23 O -0.00681 -0.01597 0.00469 24 O 0.01409 -0.00402 -0.05364 25 O -0.02031 -0.00106 -0.05888 26 O -0.73037 0.11459 0.21671 27 O 0.02454 0.04002 -0.09746 28 O 0.02264 0.04034 -0.01233 29 O 0.00187 -0.00416 -0.39720 30 O 0.00142 -0.00384 0.54937 31 O -0.45577 0.00706 -0.66237 32 O 0.45578 0.00718 -0.66245 33 O -0.00476 -0.01770 -0.00178 34 O -0.00017 -0.00468 0.38600 35 O -0.03849 0.00153 -0.03195 36 O 0.03654 0.00539 -0.03654 37 O 0.02130 0.10726 -0.34637 38 O -0.00498 -0.01502 0.00006 39 O 0.03908 -0.04476 -0.15297 40 O -0.02248 -0.04653 -0.14292 41 O 0.00383 0.06191 -0.11525 42 O -0.08128 -0.03687 -0.06566 43 O 0.08590 -0.02990 -0.02985 44 O 0.00005 0.00946 1.44232 45 O -0.00070 -0.00825 1.43141 46 O 0.00049 -0.00076 1.39840 47 Ru 0.00049 -0.00766 1.64393 48 Ru -0.00306 0.00402 -2.40727 49 Ru -0.00061 0.04256 0.28263 50 Ru 0.00635 0.05987 -0.42346 51 Ru 0.00005 -0.03693 0.05637 52 Ru 0.00028 -0.01268 0.00808 53 Ru 0.03563 -0.05328 0.03182 54 Ru 0.03343 0.29677 0.19676 55 Ru -0.00110 0.00878 1.64760 56 Ru -0.00002 0.06348 -2.37426 57 Ru -0.00177 -0.06329 0.37046 58 Ru -0.00301 0.08511 -0.33492 59 Ru -0.00306 -0.00197 -0.07315 60 Ru -0.00018 -0.00481 0.00968 61 Ru 0.03909 -0.03046 -0.06750 62 Ru 0.00073 0.00276 1.66836 63 Ru -0.00145 -0.07001 -2.38942 64 Ru -0.00522 0.02654 0.36056 65 Ru -0.00426 -0.11196 -0.40848 66 Ru 0.00107 -0.01596 -0.05123 67 Ru -0.00315 -0.02142 0.01816 68 O 0.02500 0.03146 0.04977 69 O 0.23382 -0.08539 -0.07070 70 O 0.01070 0.02721 0.02796 71 O 0.05753 -0.06590 -0.06526 72 Ti 0.01118 -0.04572 0.03731 73 Ti -0.01599 -0.11611 0.29125 74 Ti -0.00111 0.23285 0.03225 75 O 0.38850 -0.09817 0.93609 76 H -0.25006 -0.05185 0.20130 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O 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 RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196142 0.000556 20.159759 ( 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 0.005002 -0.039163 23.294549 ( 0.0000, 0.0000, 0.0000) 9 O 3.194802 0.001028 22.755956 ( 0.0000, 0.0000, 0.0000) 10 O 1.250404 1.552257 21.387474 ( 0.0000, 0.0000, 0.0000) 11 O 5.138407 1.549541 21.383416 ( 0.0000, 0.0000, 0.0000) 12 O -0.014068 0.018776 25.836747 ( 0.0000, 0.0000, 0.0000) 13 O 4.433859 1.525361 24.633630 ( 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 3.195994 3.116360 20.170641 ( 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 -0.016542 2.977421 23.297469 ( 0.0000, 0.0000, 0.0000) 23 O 3.198290 3.105893 22.740495 ( 0.0000, 0.0000, 0.0000) 24 O 1.225513 4.670613 21.435161 ( 0.0000, 0.0000, 0.0000) 25 O 5.164569 4.672246 21.431609 ( 0.0000, 0.0000, 0.0000) 26 O -0.021273 3.061979 25.708032 ( 0.0000, 0.0000, 0.0000) 27 O 4.450549 4.639879 24.714591 ( 0.0000, 0.0000, 0.0000) 28 O 1.949579 4.625841 24.711232 ( 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 3.194801 6.220973 20.184129 ( 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 -0.004941 6.224831 23.412669 ( 0.0000, 0.0000, 0.0000) 38 O 3.196702 6.227847 22.551537 ( 0.0000, 0.0000, 0.0000) 39 O 1.232818 7.773094 21.418973 ( 0.0000, 0.0000, 0.0000) 40 O 5.155317 7.772478 21.412809 ( 0.0000, 0.0000, 0.0000) 41 O -0.002718 6.228138 25.976549 ( 0.0000, 0.0000, 0.0000) 42 O 4.423314 7.816462 24.746905 ( 0.0000, 0.0000, 0.0000) 43 O 1.959414 7.811715 24.744625 ( 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 -0.004288 0.003927 21.386777 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195585 1.547427 21.471886 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190267 -0.020479 24.950679 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002117 1.463930 24.507223 ( 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 -0.005314 3.103195 21.417463 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196022 4.655884 21.463089 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200447 3.127893 24.877953 ( 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 -0.002996 6.225771 21.412902 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193250 7.801999 21.472234 ( 0.0000, 0.0000, 0.0000) 68 O 3.190051 6.181906 26.802429 ( 0.0000, 0.0000, 0.0000) 69 O 3.265367 3.032659 26.559186 ( 0.0000, 0.0000, 0.0000) 70 O 3.181241 0.128301 26.621742 ( 0.0000, 0.0000, 0.0000) 71 O 1.945708 1.539622 24.645226 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.195574 6.211276 25.160529 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002429 4.903382 24.743506 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003475 7.786665 24.928085 ( 0.0000, 0.0000, 0.0000) 75 O 0.672347 3.097519 26.967224 ( 0.0000, 0.0000, 0.0000) 76 H -0.065110 3.030577 27.606574 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:52:04 -2.05 +inf -551.569268 3 1 iter: 2 14:53:05 -2.40 -2.64 -557.082289 3 1 iter: 3 14:54:05 -2.65 -1.76 -551.534548 3 1 iter: 4 14:55:06 -3.29 -2.69 -551.493424 3 1 iter: 5 14:56:06 -3.97 -2.96 -551.483954 3 1 iter: 6 14:57:06 -4.18 -3.18 -551.475386 2 1 iter: 7 14:58:06 -4.11 -3.30 -551.469078 3 1 iter: 8 14:59:12 -4.09 -3.27 -551.481296 3 1 iter: 9 15:00:12 -4.22 -3.09 -551.467487 3 1 iter: 10 15:01:12 -4.57 -3.19 -551.466598 2 1 iter: 11 15:02:13 -4.61 -3.43 -551.469659 3 1 iter: 12 15:03:13 -4.89 -3.43 -551.468329 3 1 iter: 13 15:04:14 -5.12 -3.61 -551.465953 3 1 iter: 14 15:05:14 -5.41 -3.92 -551.467496 2 1 iter: 15 15:06:14 -5.64 -3.79 -551.465814 3 1 iter: 16 15:07:14 -5.80 -4.08 -551.465823 2 1 iter: 17 15:08:15 -6.17 -3.97 -551.466478 2 1 iter: 18 15:09:15 -6.33 -4.03 -551.466321 2 1 iter: 19 15:10:15 -6.29 -4.27 -551.465881 2 1 iter: 20 15:11:16 -6.44 -4.29 -551.466347 2 1 iter: 21 15:12:16 -6.54 -4.37 -551.466044 2 1 iter: 22 15:13:16 -6.66 -4.51 -551.466098 2 1 iter: 23 15:14:16 -6.74 -4.41 -551.466515 2 1 iter: 24 15:15:17 -6.86 -4.21 -551.466327 2 1 iter: 25 15:16:17 -7.02 -4.60 -551.465980 2 1 iter: 26 15:17:17 -7.28 -4.60 -551.466269 2 1 iter: 27 15:18:17 -7.31 -4.71 -551.466046 2 1 iter: 28 15:19:18 -7.40 -4.81 -551.466112 2 1 Converged after 28 iterations. Dipole moment: (-56.500610, -53.218941, -0.326163) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +458.730875 Potential: -623.102767 External: +0.000000 XC: -412.343550 Entropy (-ST): -1.662219 Local: +26.080440 -------------------------- Free energy: -552.297222 Extrapolated: -551.466112 Dipole-layer corrected work functions: 5.685897, 6.675447 eV Fermi level: -6.18067 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.28185 0.48891 0 341 -6.21868 0.39592 0 342 -6.18434 0.33945 0 343 -6.14587 0.27591 1 340 -6.27049 0.47372 1 341 -6.24653 0.43929 1 342 -6.21371 0.38791 1 343 -6.17039 0.31622 Gap: 0.012 eV Transition (v -> c): (s=0, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00413 -0.00331 -0.34001 1 O 0.00017 0.00550 0.50186 2 O -0.46069 -0.00163 -0.66542 3 O 0.46384 0.00016 -0.66466 4 O -0.00480 -0.00384 0.01034 5 O 0.01532 0.03128 -0.07024 6 O 0.01609 0.01386 -0.06640 7 O -0.01683 0.01276 -0.06949 8 O 0.02075 0.13822 0.19473 9 O -0.00458 -0.02999 -0.05724 10 O -0.00928 -0.04973 -0.02261 11 O 0.00070 -0.05135 -0.01872 12 O 0.01780 0.33993 0.25610 13 O -0.00521 -0.04295 -0.11060 14 O 0.00364 0.00463 -0.34289 15 O 0.00000 0.00030 0.49026 16 O -0.45454 -0.00388 -0.66012 17 O 0.45531 -0.00435 -0.65898 18 O 0.00044 -0.00655 0.00478 19 O -0.00108 -0.07121 0.09451 20 O -0.04525 -0.00757 -0.02723 21 O 0.04603 -0.01034 -0.03427 22 O 0.04504 -0.04133 0.01704 23 O -0.00795 -0.01820 0.00765 24 O 0.01165 -0.01014 -0.05455 25 O -0.01977 -0.00858 -0.06437 26 O -0.41229 0.08112 0.61508 27 O 0.03883 0.02830 -0.10069 28 O -0.01681 0.02334 -0.02021 29 O 0.00144 -0.00521 -0.39788 30 O 0.00149 -0.00335 0.55060 31 O -0.45602 0.00680 -0.66264 32 O 0.45620 0.00692 -0.66272 33 O -0.00391 -0.01729 -0.00689 34 O -0.00080 -0.01163 0.34142 35 O -0.03988 0.00175 -0.03012 36 O 0.03790 0.00557 -0.03552 37 O 0.01415 0.08012 -0.22373 38 O -0.00444 -0.01477 -0.00251 39 O 0.02807 -0.03566 -0.16879 40 O 0.01895 -0.02994 -0.11367 41 O 0.00336 0.06005 -0.11194 42 O -0.02341 -0.02695 -0.04818 43 O 0.03593 -0.01966 -0.01361 44 O 0.00002 0.00954 1.44082 45 O -0.00080 -0.00830 1.43049 46 O 0.00046 -0.00073 1.39713 47 Ru 0.00048 -0.00747 1.64475 48 Ru -0.00288 0.00314 -2.40860 49 Ru -0.00104 0.04205 0.29004 50 Ru 0.00602 0.06416 -0.43113 51 Ru -0.00190 -0.01790 0.12018 52 Ru -0.00233 -0.01686 -0.00365 53 Ru 0.03511 -0.02037 0.02718 54 Ru 0.02561 0.26539 0.27274 55 Ru -0.00117 0.00935 1.64805 56 Ru 0.00010 0.06388 -2.37650 57 Ru -0.00164 -0.06184 0.37340 58 Ru -0.00153 0.09199 -0.35341 59 Ru 0.00206 -0.00284 -0.06151 60 Ru -0.00162 -0.00523 -0.00270 61 Ru 0.03933 -0.03915 -0.07304 62 Ru 0.00059 0.00274 1.66834 63 Ru -0.00160 -0.06958 -2.39131 64 Ru -0.00550 0.02391 0.36527 65 Ru -0.00287 -0.11067 -0.42255 66 Ru 0.00205 -0.02572 -0.01481 67 Ru 0.00020 -0.03289 -0.01167 68 O 0.02492 0.02477 0.04527 69 O 0.16736 -0.10329 -0.04680 70 O 0.01484 0.02805 0.02945 71 O 0.08419 -0.01420 -0.04322 72 Ti 0.00965 -0.04801 0.04468 73 Ti -0.01269 -0.24763 0.37712 74 Ti 0.00433 0.13988 -0.09349 75 O 0.04110 -0.10122 0.35562 76 H -0.15540 -0.03849 0.08086 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O 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 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 3.195943 0.000837 20.160452 ( 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 0.006673 -0.045659 23.297828 ( 0.0000, 0.0000, 0.0000) 9 O 3.194389 -0.000236 22.753377 ( 0.0000, 0.0000, 0.0000) 10 O 1.249029 1.550215 21.387047 ( 0.0000, 0.0000, 0.0000) 11 O 5.139329 1.547222 21.383084 ( 0.0000, 0.0000, 0.0000) 12 O -0.014571 0.023794 25.846249 ( 0.0000, 0.0000, 0.0000) 13 O 4.435807 1.519784 24.625522 ( 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 3.196013 3.115948 20.170802 ( 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 -0.015583 2.975585 23.294324 ( 0.0000, 0.0000, 0.0000) 23 O 3.198037 3.105253 22.741362 ( 0.0000, 0.0000, 0.0000) 24 O 1.226064 4.670390 21.432776 ( 0.0000, 0.0000, 0.0000) 25 O 5.163678 4.672200 21.428826 ( 0.0000, 0.0000, 0.0000) 26 O -0.032254 3.068266 25.727402 ( 0.0000, 0.0000, 0.0000) 27 O 4.451839 4.641891 24.710877 ( 0.0000, 0.0000, 0.0000) 28 O 1.950535 4.626546 24.711998 ( 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 3.194561 6.220123 20.184131 ( 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 -0.003649 6.227290 23.399971 ( 0.0000, 0.0000, 0.0000) 38 O 3.196468 6.227087 22.551908 ( 0.0000, 0.0000, 0.0000) 39 O 1.234624 7.770804 21.411961 ( 0.0000, 0.0000, 0.0000) 40 O 5.154509 7.770254 21.407040 ( 0.0000, 0.0000, 0.0000) 41 O -0.002543 6.234133 25.972659 ( 0.0000, 0.0000, 0.0000) 42 O 4.420007 7.814672 24.743832 ( 0.0000, 0.0000, 0.0000) 43 O 1.962774 7.810106 24.743233 ( 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 -0.004317 0.001392 21.386232 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195601 1.546953 21.472074 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191471 -0.023176 24.952492 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000135 1.471711 24.508386 ( 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 -0.005552 3.103321 21.414618 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196031 4.655702 21.463554 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202164 3.126928 24.873691 ( 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 -0.002903 6.224948 21.408215 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193016 7.800852 21.473008 ( 0.0000, 0.0000, 0.0000) 68 O 3.191427 6.183382 26.804580 ( 0.0000, 0.0000, 0.0000) 69 O 3.279093 3.029092 26.554504 ( 0.0000, 0.0000, 0.0000) 70 O 3.181864 0.129585 26.622620 ( 0.0000, 0.0000, 0.0000) 71 O 1.946836 1.535987 24.641752 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196039 6.208729 25.162486 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002338 4.909444 24.744578 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003409 7.802587 24.933351 ( 0.0000, 0.0000, 0.0000) 75 O 0.669798 3.097437 27.007143 ( 0.0000, 0.0000, 0.0000) 76 H -0.081028 3.027674 27.634236 ( 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 15:21:30 -2.05 +inf -551.633305 3 1 iter: 2 15:22:30 -2.39 -2.60 -556.810033 4 1 iter: 3 15:23:30 -2.61 -1.77 -551.752423 3 1 iter: 4 15:24:31 -3.21 -2.40 -551.534654 3 1 iter: 5 15:25:31 -4.01 -2.97 -551.526849 3 1 iter: 6 15:26:31 -4.32 -3.15 -551.520069 2 1 iter: 7 15:27:32 -4.16 -3.28 -551.512314 2 1 iter: 8 15:28:32 -4.47 -3.22 -551.518122 3 1 iter: 9 15:29:32 -4.35 -3.27 -551.510731 3 1 iter: 10 15:30:33 -4.45 -3.22 -551.510891 2 1 iter: 11 15:31:33 -4.60 -3.66 -551.512498 2 1 iter: 12 15:32:33 -4.99 -3.54 -551.511063 3 1 iter: 13 15:33:34 -5.32 -3.59 -551.509665 3 1 iter: 14 15:34:34 -5.49 -3.66 -551.511456 3 1 iter: 15 15:35:35 -5.63 -3.72 -551.509464 2 1 iter: 16 15:36:35 -5.94 -4.09 -551.509885 2 1 iter: 17 15:37:35 -6.27 -4.22 -551.510177 2 1 iter: 18 15:38:36 -6.25 -4.16 -551.509753 2 1 iter: 19 15:39:36 -6.52 -4.28 -551.509649 2 1 iter: 20 15:40:36 -6.72 -4.20 -551.510083 2 1 iter: 21 15:41:36 -6.76 -4.27 -551.509650 2 1 iter: 22 15:42:37 -6.80 -4.46 -551.509876 2 1 iter: 23 15:43:37 -6.75 -4.58 -551.510007 2 1 iter: 24 15:44:37 -6.98 -4.54 -551.509739 2 1 iter: 25 15:45:37 -7.32 -4.80 -551.509751 2 1 iter: 26 15:46:38 -7.52 -4.59 -551.509958 2 1 Converged after 26 iterations. Dipole moment: (-55.834284, -52.562286, -0.332998) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +456.579212 Potential: -621.503489 External: +0.000000 XC: -411.829992 Entropy (-ST): -1.661275 Local: +26.074949 -------------------------- Free energy: -552.340595 Extrapolated: -551.509958 Dipole-layer corrected work functions: 5.685050, 6.695337 eV Fermi level: -6.19019 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.29180 0.48947 0 341 -6.22815 0.39585 0 342 -6.19102 0.33471 0 343 -6.15657 0.27781 1 340 -6.27952 0.47304 1 341 -6.25456 0.43705 1 342 -6.22374 0.38873 1 343 -6.18057 0.31730 Gap: 0.008 eV Transition (v -> c): (s=0, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00418 -0.00084 -0.33818 1 O 0.00026 0.00576 0.50255 2 O -0.46069 -0.00126 -0.66470 3 O 0.46379 0.00038 -0.66383 4 O -0.00333 -0.01315 0.00063 5 O 0.01533 0.02253 -0.07160 6 O 0.01454 0.01405 -0.06513 7 O -0.01541 0.01317 -0.06876 8 O 0.03145 0.23027 0.20291 9 O -0.00016 -0.03507 -0.04997 10 O 0.00481 -0.04126 -0.01752 11 O -0.01309 -0.03712 -0.00734 12 O 0.03926 0.36891 0.26331 13 O -0.00200 -0.00683 -0.07041 14 O 0.00409 -0.00211 -0.34440 15 O -0.00012 -0.00004 0.48974 16 O -0.45363 -0.00405 -0.65943 17 O 0.45433 -0.00433 -0.65829 18 O -0.00005 -0.00837 0.00086 19 O -0.00251 -0.08639 0.08427 20 O -0.04464 -0.00868 -0.02618 21 O 0.04517 -0.01167 -0.03333 22 O 0.04858 -0.03168 0.04550 23 O -0.00806 -0.01788 0.01165 24 O 0.00900 -0.01831 -0.05341 25 O -0.01991 -0.01564 -0.07167 26 O -0.14332 0.02250 0.85483 27 O 0.05603 0.01013 -0.10095 28 O -0.05079 -0.01060 -0.01356 29 O 0.00099 -0.00751 -0.39729 30 O 0.00156 -0.00260 0.55213 31 O -0.45584 0.00674 -0.66187 32 O 0.45614 0.00687 -0.66194 33 O -0.00189 -0.01606 -0.01152 34 O -0.00170 -0.02162 0.29514 35 O -0.04119 0.00190 -0.02729 36 O 0.03921 0.00565 -0.03375 37 O 0.02364 0.03403 -0.06316 38 O -0.00318 -0.01441 -0.00464 39 O -0.01501 -0.01784 -0.13233 40 O 0.05092 -0.00902 -0.07160 41 O 0.00351 0.08355 -0.09863 42 O 0.04253 -0.02331 -0.02290 43 O -0.01878 -0.01037 0.00565 44 O 0.00001 0.01043 1.44352 45 O -0.00090 -0.00895 1.43374 46 O 0.00043 -0.00093 1.40047 47 Ru 0.00046 -0.00637 1.64605 48 Ru -0.00274 0.00234 -2.40271 49 Ru -0.00180 0.04213 0.30055 50 Ru 0.00563 0.06360 -0.43287 51 Ru -0.00029 0.00590 0.14677 52 Ru -0.00527 -0.02010 -0.01606 53 Ru 0.03069 0.01962 0.01664 54 Ru 0.01923 0.19272 0.32106 55 Ru -0.00124 0.00916 1.64950 56 Ru 0.00020 0.06327 -2.37072 57 Ru -0.00140 -0.06050 0.37924 58 Ru -0.00005 0.10278 -0.37082 59 Ru 0.00606 -0.00523 -0.03349 60 Ru -0.00328 -0.01105 -0.01089 61 Ru 0.03457 -0.04773 -0.05620 62 Ru 0.00043 0.00247 1.66872 63 Ru -0.00171 -0.06824 -2.38463 64 Ru -0.00588 0.02042 0.37156 65 Ru -0.00108 -0.10637 -0.42975 66 Ru 0.00542 -0.03450 0.03079 67 Ru 0.00727 -0.03778 -0.04065 68 O 0.02442 0.01144 0.03402 69 O 0.12342 -0.11472 -0.05215 70 O 0.01926 0.02362 0.02473 71 O 0.10067 0.05268 -0.00802 72 Ti 0.00668 -0.04627 0.04501 73 Ti -0.00602 -0.25318 0.34235 74 Ti 0.01106 0.11247 -0.14023 75 O -0.30913 -0.16660 -0.09864 76 H -0.05748 -0.02378 -0.01553 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O 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 3.195710 0.000816 20.161058 ( 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 0.008863 -0.047400 23.304460 ( 0.0000, 0.0000, 0.0000) 9 O 3.194020 -0.002067 22.750107 ( 0.0000, 0.0000, 0.0000) 10 O 1.247906 1.547631 21.386372 ( 0.0000, 0.0000, 0.0000) 11 O 5.139884 1.544486 21.382714 ( 0.0000, 0.0000, 0.0000) 12 O -0.014251 0.034903 25.859791 ( 0.0000, 0.0000, 0.0000) 13 O 4.437723 1.514622 24.616903 ( 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 3.196026 3.115405 20.170940 ( 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 -0.013813 2.973386 23.292346 ( 0.0000, 0.0000, 0.0000) 23 O 3.197658 3.104346 22.742399 ( 0.0000, 0.0000, 0.0000) 24 O 1.226732 4.669814 21.429608 ( 0.0000, 0.0000, 0.0000) 25 O 5.162485 4.671851 21.424914 ( 0.0000, 0.0000, 0.0000) 26 O -0.049581 3.074161 25.755196 ( 0.0000, 0.0000, 0.0000) 27 O 4.454152 4.643845 24.705639 ( 0.0000, 0.0000, 0.0000) 28 O 1.950358 4.626818 24.712558 ( 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 3.194315 6.219051 20.183908 ( 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 -0.001941 6.229958 23.387765 ( 0.0000, 0.0000, 0.0000) 38 O 3.196201 6.226124 22.552166 ( 0.0000, 0.0000, 0.0000) 39 O 1.235757 7.768455 21.403379 ( 0.0000, 0.0000, 0.0000) 40 O 5.154776 7.768128 21.400610 ( 0.0000, 0.0000, 0.0000) 41 O -0.002310 6.241346 25.967340 ( 0.0000, 0.0000, 0.0000) 42 O 4.417973 7.812581 24.740691 ( 0.0000, 0.0000, 0.0000) 43 O 1.965335 7.808451 24.742132 ( 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 -0.004335 -0.000745 21.388371 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195510 1.546140 21.471913 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193118 -0.025156 24.954371 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002488 1.482007 24.515254 ( 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 -0.005654 3.103335 21.411527 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195972 4.655295 21.463767 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204371 3.125096 24.868735 ( 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 -0.002698 6.223529 21.404641 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192971 7.799110 21.472883 ( 0.0000, 0.0000, 0.0000) 68 O 3.193140 6.184879 26.807145 ( 0.0000, 0.0000, 0.0000) 69 O 3.293861 3.023701 26.549242 ( 0.0000, 0.0000, 0.0000) 70 O 3.182806 0.131173 26.623875 ( 0.0000, 0.0000, 0.0000) 71 O 1.949742 1.533903 24.638593 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196577 6.205575 25.165072 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002151 4.911044 24.751081 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003118 7.819565 24.935788 ( 0.0000, 0.0000, 0.0000) 75 O 0.665830 3.093971 27.046794 ( 0.0000, 0.0000, 0.0000) 76 H -0.096242 3.024597 27.659670 ( 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 15:48:50 -1.95 +inf -552.536255 3 1 iter: 2 15:49:50 -1.39 -2.08 -638.383916 36 1 iter: 3 15:50:51 -1.95 -1.18 -564.483860 37 1 iter: 4 15:51:51 -1.86 -1.59 -551.713953 4 1 iter: 5 15:52:51 -2.69 -2.59 -551.708843 3 1 iter: 6 15:53:51 -3.13 -2.57 -551.626291 3 1 iter: 7 15:54:52 -3.05 -2.82 -551.637107 3 1 iter: 8 15:55:52 -3.78 -2.60 -551.564795 3 1 iter: 9 15:56:52 -4.04 -3.22 -551.558688 2 1 iter: 10 15:57:53 -4.24 -3.25 -551.556120 3 1 iter: 11 15:58:53 -4.33 -3.26 -551.554943 3 1 iter: 12 15:59:54 -4.42 -3.35 -551.553806 3 1 iter: 13 16:00:54 -4.78 -3.56 -551.551827 3 1 iter: 14 16:01:55 -5.01 -3.59 -551.554711 3 1 iter: 15 16:02:55 -4.93 -3.60 -551.554034 3 1 iter: 16 16:03:56 -5.11 -3.66 -551.551845 2 1 iter: 17 16:04:56 -5.40 -3.41 -551.552280 2 1 iter: 18 16:05:56 -5.78 -4.00 -551.553082 2 1 iter: 19 16:06:56 -5.96 -3.98 -551.552180 3 1 iter: 20 16:07:56 -6.02 -4.12 -551.552570 2 1 iter: 21 16:08:56 -6.18 -4.20 -551.552627 2 1 iter: 22 16:09:57 -6.38 -4.35 -551.552349 2 1 iter: 23 16:10:57 -6.49 -4.32 -551.552765 2 1 iter: 24 16:11:57 -6.56 -4.36 -551.552901 2 1 iter: 25 16:12:58 -6.70 -4.43 -551.552486 2 1 iter: 26 16:13:58 -7.03 -4.61 -551.552800 2 1 iter: 27 16:14:58 -7.40 -4.66 -551.552748 2 1 Converged after 27 iterations. Dipole moment: (-54.973139, -52.732048, -0.336749) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +454.193579 Potential: -619.690223 External: +0.000000 XC: -411.299317 Entropy (-ST): -1.662936 Local: +26.074682 -------------------------- Free energy: -552.384216 Extrapolated: -551.552748 Dipole-layer corrected work functions: 5.685310, 6.706977 eV Fermi level: -6.19614 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.29780 0.48954 0 341 -6.23376 0.39529 0 342 -6.19302 0.32813 0 343 -6.16338 0.27922 1 340 -6.28330 0.47005 1 341 -6.25800 0.43326 1 342 -6.23007 0.38934 1 343 -6.18697 0.31806 No gap Forces in eV/Ang: 0 O -0.00425 0.00197 -0.33733 1 O 0.00040 0.00552 0.50230 2 O -0.46087 -0.00091 -0.66593 3 O 0.46392 0.00052 -0.66493 4 O -0.00087 -0.01857 -0.01024 5 O 0.01529 0.01550 -0.04616 6 O 0.01277 0.01435 -0.06513 7 O -0.01365 0.01368 -0.06942 8 O 0.03922 0.25784 0.21292 9 O 0.00018 -0.04337 -0.05104 10 O 0.01865 -0.02537 -0.00343 11 O -0.02630 -0.01869 0.01184 12 O 0.03246 0.29184 0.20321 13 O -0.01289 0.02422 0.00077 14 O 0.00462 -0.00981 -0.34719 15 O -0.00027 -0.00031 0.48878 16 O -0.45276 -0.00429 -0.66066 17 O 0.45338 -0.00438 -0.65952 18 O -0.00118 -0.01489 -0.00623 19 O -0.00421 -0.10495 0.07787 20 O -0.04356 -0.01028 -0.02657 21 O 0.04386 -0.01343 -0.03369 22 O 0.05168 -0.02297 0.07118 23 O -0.00711 -0.01543 0.02033 24 O 0.00942 -0.02844 -0.05325 25 O -0.02016 -0.02487 -0.07902 26 O 0.03929 0.01894 0.89643 27 O 0.08078 -0.00164 -0.10510 28 O -0.07261 -0.05611 0.01292 29 O 0.00035 -0.01031 -0.39780 30 O 0.00161 -0.00127 0.55237 31 O -0.45575 0.00675 -0.66297 32 O 0.45610 0.00692 -0.66304 33 O 0.00030 -0.01436 -0.01535 34 O -0.00288 -0.03455 0.25430 35 O -0.04230 0.00199 -0.02574 36 O 0.04034 0.00561 -0.03369 37 O 0.02560 -0.07508 0.08711 38 O -0.00165 -0.01269 -0.01066 39 O -0.04820 0.00844 -0.04192 40 O 0.04490 0.01562 -0.03107 41 O 0.00560 0.11095 -0.07756 42 O 0.08904 -0.01827 -0.00158 43 O -0.05470 0.00087 0.02734 44 O 0.00001 0.01133 1.44204 45 O -0.00100 -0.00985 1.43296 46 O 0.00040 -0.00088 1.39968 47 Ru 0.00043 -0.00509 1.64606 48 Ru -0.00262 0.00128 -2.40368 49 Ru -0.00290 0.04253 0.30759 50 Ru 0.00511 0.05719 -0.43063 51 Ru 0.00070 0.02891 0.12186 52 Ru -0.00685 -0.01852 -0.02733 53 Ru 0.02809 0.05318 -0.00789 54 Ru 0.01591 0.10711 0.31432 55 Ru -0.00134 0.00840 1.64989 56 Ru 0.00029 0.06238 -2.37151 57 Ru -0.00096 -0.05891 0.38274 58 Ru 0.00151 0.11673 -0.38821 59 Ru 0.00816 -0.01053 0.01356 60 Ru -0.00378 -0.01473 -0.02447 61 Ru 0.02648 -0.04576 -0.04956 62 Ru 0.00031 0.00240 1.66740 63 Ru -0.00177 -0.06635 -2.38446 64 Ru -0.00625 0.01586 0.37330 65 Ru 0.00097 -0.09844 -0.43056 66 Ru 0.00692 -0.03915 0.07950 67 Ru 0.01248 -0.04348 -0.07094 68 O 0.02318 -0.00902 0.02303 69 O 0.11242 -0.13650 -0.08632 70 O 0.02277 0.01896 0.01413 71 O 0.08652 0.11123 0.03504 72 Ti 0.00300 -0.03798 0.03391 73 Ti 0.00093 -0.16051 0.21666 74 Ti 0.01573 0.08608 -0.13013 75 O -0.44817 -0.12714 -0.38181 76 H -0.02115 -0.02857 0.04011 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O 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 3.195489 0.000496 20.161427 ( 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 0.011509 -0.044946 23.314200 ( 0.0000, 0.0000, 0.0000) 9 O 3.193660 -0.004500 22.746190 ( 0.0000, 0.0000, 0.0000) 10 O 1.247216 1.544887 21.385742 ( 0.0000, 0.0000, 0.0000) 11 O 5.139930 1.541704 21.382617 ( 0.0000, 0.0000, 0.0000) 12 O -0.013568 0.049361 25.875229 ( 0.0000, 0.0000, 0.0000) 13 O 4.439220 1.510348 24.609285 ( 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 3.196014 3.114630 20.170939 ( 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 -0.011303 2.971007 23.291827 ( 0.0000, 0.0000, 0.0000) 23 O 3.197196 3.103271 22.743710 ( 0.0000, 0.0000, 0.0000) 24 O 1.227526 4.668791 21.425805 ( 0.0000, 0.0000, 0.0000) 25 O 5.161046 4.671097 21.419995 ( 0.0000, 0.0000, 0.0000) 26 O -0.071170 3.080078 25.788346 ( 0.0000, 0.0000, 0.0000) 27 O 4.457722 4.645620 24.699050 ( 0.0000, 0.0000, 0.0000) 28 O 1.948999 4.626039 24.713419 ( 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 3.194099 6.217833 20.183447 ( 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 0.000021 6.230780 23.378016 ( 0.0000, 0.0000, 0.0000) 38 O 3.195932 6.225039 22.552193 ( 0.0000, 0.0000, 0.0000) 39 O 1.235973 7.766527 21.395235 ( 0.0000, 0.0000, 0.0000) 40 O 5.155547 7.766490 21.394213 ( 0.0000, 0.0000, 0.0000) 41 O -0.001987 6.249761 25.961180 ( 0.0000, 0.0000, 0.0000) 42 O 4.417512 7.810357 24.737792 ( 0.0000, 0.0000, 0.0000) 43 O 1.966862 7.806965 24.741619 ( 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 -0.004340 -0.002175 21.392139 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195317 1.545109 21.471313 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195121 -0.026082 24.955801 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004837 1.493195 24.526558 ( 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 -0.005621 3.103148 21.409054 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195860 4.654676 21.463512 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206838 3.122641 24.863233 ( 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 -0.002401 6.221593 21.402842 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193142 7.796790 21.471553 ( 0.0000, 0.0000, 0.0000) 68 O 3.195088 6.186031 26.809896 ( 0.0000, 0.0000, 0.0000) 69 O 3.309325 3.016405 26.542934 ( 0.0000, 0.0000, 0.0000) 70 O 3.184043 0.132941 26.625263 ( 0.0000, 0.0000, 0.0000) 71 O 1.953726 1.533924 24.636421 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197117 6.202133 25.167903 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001956 4.910453 24.760132 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002598 7.836569 24.936148 ( 0.0000, 0.0000, 0.0000) 75 O 0.661457 3.089113 27.083379 ( 0.0000, 0.0000, 0.0000) 76 H -0.110473 3.021188 27.684368 ( 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 16:17:11 -1.90 +inf -552.367451 3 1 iter: 2 16:18:11 -1.49 -2.13 -621.574813 37 1 iter: 3 16:19:12 -2.07 -1.22 -563.296406 37 1 iter: 4 16:20:12 -1.96 -1.61 -551.729591 4 1 iter: 5 16:21:13 -2.79 -2.62 -551.699211 3 1 iter: 6 16:22:14 -3.25 -2.63 -551.640803 3 1 iter: 7 16:23:16 -3.22 -2.87 -551.632486 3 1 iter: 8 16:24:16 -4.00 -2.69 -551.595257 3 1 iter: 9 16:25:16 -4.21 -3.22 -551.592159 3 1 iter: 10 16:26:17 -4.27 -3.23 -551.587640 3 1 iter: 11 16:27:18 -4.45 -3.26 -551.586962 3 1 iter: 12 16:28:18 -4.60 -3.38 -551.586465 3 1 iter: 13 16:29:19 -4.86 -3.55 -551.584626 3 1 iter: 14 16:30:19 -4.94 -3.66 -551.585221 2 1 iter: 15 16:31:20 -5.07 -3.74 -551.588920 2 1 iter: 16 16:32:20 -5.34 -3.47 -551.584630 3 1 iter: 17 16:33:21 -5.75 -3.91 -551.584679 2 1 iter: 18 16:34:21 -6.05 -4.00 -551.585459 2 1 iter: 19 16:35:21 -5.98 -4.02 -551.584986 3 1 iter: 20 16:36:22 -6.06 -4.22 -551.584738 2 1 iter: 21 16:37:22 -6.28 -4.06 -551.585493 2 1 iter: 22 16:38:23 -6.63 -4.18 -551.585053 2 1 iter: 23 16:39:23 -6.54 -4.35 -551.584861 2 1 iter: 24 16:40:24 -6.57 -4.33 -551.585449 2 1 iter: 25 16:41:24 -6.60 -4.41 -551.585317 2 1 iter: 26 16:42:25 -6.81 -4.53 -551.585162 2 1 iter: 27 16:43:26 -7.08 -4.64 -551.585439 2 1 iter: 28 16:44:26 -7.25 -4.47 -551.585336 2 1 iter: 29 16:45:27 -7.33 -4.67 -551.585103 2 1 iter: 30 16:46:27 -7.52 -4.77 -551.585311 2 1 Converged after 30 iterations. Dipole moment: (-54.016501, -53.461471, -0.338600) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +451.788765 Potential: -617.850589 External: +0.000000 XC: -410.778599 Entropy (-ST): -1.665941 Local: +26.088082 -------------------------- Free energy: -552.418282 Extrapolated: -551.585311 Dipole-layer corrected work functions: 5.685589, 6.712872 eV Fermi level: -6.19923 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.30098 0.48965 0 341 -6.23660 0.39491 0 342 -6.19182 0.32099 0 343 -6.16660 0.27942 1 340 -6.28326 0.46568 1 341 -6.25690 0.42686 1 342 -6.23375 0.39029 1 343 -6.19055 0.31888 No gap Forces in eV/Ang: 0 O -0.00432 0.00379 -0.33738 1 O 0.00056 0.00394 0.50061 2 O -0.46153 -0.00037 -0.66639 3 O 0.46453 0.00084 -0.66526 4 O 0.00135 -0.02143 -0.01882 5 O 0.01513 0.01080 -0.00684 6 O 0.01103 0.01458 -0.06578 7 O -0.01175 0.01413 -0.07077 8 O 0.03463 0.25652 0.17581 9 O -0.00513 -0.04922 -0.06716 10 O 0.02915 -0.00383 0.01811 11 O -0.03236 -0.00188 0.03396 12 O 0.03682 0.16934 0.10892 13 O -0.03319 0.04145 0.03998 14 O 0.00517 -0.01677 -0.35068 15 O -0.00043 0.00067 0.48700 16 O -0.45243 -0.00394 -0.66084 17 O 0.45300 -0.00390 -0.65973 18 O -0.00287 -0.02283 -0.01673 19 O -0.00593 -0.12583 0.07814 20 O -0.04215 -0.01192 -0.02810 21 O 0.04224 -0.01513 -0.03507 22 O 0.04632 -0.01691 0.09042 23 O -0.00505 -0.01241 0.02274 24 O 0.01189 -0.03735 -0.05577 25 O -0.01270 -0.03923 -0.07433 26 O 0.21763 -0.03282 0.83617 27 O 0.08114 -0.00595 -0.09853 28 O -0.07173 -0.09819 0.04735 29 O -0.00033 -0.01305 -0.39973 30 O 0.00162 0.00008 0.55061 31 O -0.45624 0.00598 -0.66301 32 O 0.45657 0.00623 -0.66306 33 O 0.00132 -0.01120 -0.01815 34 O -0.00363 -0.04679 0.22444 35 O -0.04330 0.00164 -0.02521 36 O 0.04135 0.00509 -0.03475 37 O 0.01629 -0.12778 0.23981 38 O -0.00037 -0.01118 -0.01716 39 O -0.04087 0.03043 0.02111 40 O 0.02423 0.03485 0.01810 41 O 0.00456 0.09267 -0.04193 42 O 0.10835 -0.00630 0.01960 43 O -0.06719 0.01169 0.05120 44 O 0.00002 0.01088 1.44095 45 O -0.00108 -0.00911 1.43271 46 O 0.00033 -0.00110 1.39914 47 Ru 0.00039 -0.00497 1.64625 48 Ru -0.00252 0.00014 -2.40453 49 Ru -0.00407 0.04336 0.30987 50 Ru 0.00461 0.04860 -0.42390 51 Ru -0.00092 0.04602 0.07599 52 Ru -0.00685 -0.01327 -0.03441 53 Ru 0.02478 0.06161 -0.02222 54 Ru 0.00343 0.05631 0.27075 55 Ru -0.00145 0.00881 1.65038 56 Ru 0.00036 0.06253 -2.37413 57 Ru -0.00041 -0.05693 0.38368 58 Ru 0.00291 0.13232 -0.40142 59 Ru 0.00804 -0.01563 0.06493 60 Ru -0.00269 -0.01852 -0.03627 61 Ru 0.02079 -0.02676 -0.05534 62 Ru 0.00023 0.00212 1.66631 63 Ru -0.00175 -0.06536 -2.38547 64 Ru -0.00646 0.01016 0.36952 65 Ru 0.00281 -0.09046 -0.42457 66 Ru 0.00356 -0.03419 0.11139 67 Ru 0.01086 -0.04514 -0.08835 68 O 0.02382 -0.03005 0.00800 69 O 0.04851 -0.10907 -0.04543 70 O 0.02348 0.00823 -0.01111 71 O 0.05614 0.15165 0.08110 72 Ti 0.00001 -0.02508 0.01913 73 Ti 0.00434 -0.05254 0.07180 74 Ti 0.02080 0.07723 -0.09071 75 O -0.57427 -0.11916 -0.54282 76 H 0.04616 -0.00827 0.09530 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195340 -0.000190 20.161355 ( 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 0.014049 -0.036953 23.325630 ( 0.0000, 0.0000, 0.0000) 9 O 3.193265 -0.007327 22.741743 ( 0.0000, 0.0000, 0.0000) 10 O 1.247327 1.542672 21.385549 ( 0.0000, 0.0000, 0.0000) 11 O 5.139286 1.539477 21.383116 ( 0.0000, 0.0000, 0.0000) 12 O -0.012191 0.064689 25.889347 ( 0.0000, 0.0000, 0.0000) 13 O 4.439476 1.508175 24.604353 ( 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 3.195948 3.113600 20.170611 ( 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 -0.008362 2.968823 23.293647 ( 0.0000, 0.0000, 0.0000) 23 O 3.196732 3.102181 22.745056 ( 0.0000, 0.0000, 0.0000) 24 O 1.228395 4.667272 21.421752 ( 0.0000, 0.0000, 0.0000) 25 O 5.159713 4.669710 21.414802 ( 0.0000, 0.0000, 0.0000) 26 O -0.093474 3.083552 25.821369 ( 0.0000, 0.0000, 0.0000) 27 O 4.462008 4.646860 24.691994 ( 0.0000, 0.0000, 0.0000) 28 O 1.946518 4.623679 24.714846 ( 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 3.193957 6.216687 20.182718 ( 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 0.001708 6.229485 23.374913 ( 0.0000, 0.0000, 0.0000) 38 O 3.195717 6.223995 22.551820 ( 0.0000, 0.0000, 0.0000) 39 O 1.235537 7.765665 21.389163 ( 0.0000, 0.0000, 0.0000) 40 O 5.156613 7.765936 21.389613 ( 0.0000, 0.0000, 0.0000) 41 O -0.001660 6.257297 25.955456 ( 0.0000, 0.0000, 0.0000) 42 O 4.419182 7.808587 24.735978 ( 0.0000, 0.0000, 0.0000) 43 O 1.966831 7.806094 24.742276 ( 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 -0.004382 -0.002239 21.397097 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195037 1.544046 21.470204 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197223 -0.025616 24.956386 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006453 1.503879 24.541548 ( 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 -0.005424 3.102672 21.408358 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195723 4.653837 21.462572 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209211 3.120150 24.857794 ( 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 -0.002133 6.219466 21.403991 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193471 7.794130 21.468800 ( 0.0000, 0.0000, 0.0000) 68 O 3.197030 6.186308 26.812206 ( 0.0000, 0.0000, 0.0000) 69 O 3.321257 3.008775 26.537998 ( 0.0000, 0.0000, 0.0000) 70 O 3.185430 0.134450 26.626172 ( 0.0000, 0.0000, 0.0000) 71 O 1.958125 1.537049 24.636491 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197545 6.199105 25.170396 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001740 4.907191 24.770350 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001798 7.850289 24.933852 ( 0.0000, 0.0000, 0.0000) 75 O 0.656330 3.082437 27.108344 ( 0.0000, 0.0000, 0.0000) 76 H -0.119231 3.018586 27.702768 ( 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 16:48:40 -1.97 +inf -551.985779 3 1 iter: 2 16:49:41 -1.79 -2.28 -587.000910 3 1 iter: 3 16:50:41 -2.27 -1.33 -555.377247 4 1 iter: 4 16:51:42 -2.30 -1.86 -551.671530 4 1 iter: 5 16:52:43 -3.09 -2.92 -551.651537 3 1 iter: 6 16:53:43 -3.68 -2.87 -551.632074 3 1 iter: 7 16:54:44 -3.72 -3.10 -551.613252 3 1 iter: 8 16:55:45 -4.45 -3.06 -551.621800 3 1 iter: 9 16:56:46 -4.48 -3.18 -551.619235 3 1 iter: 10 16:57:46 -4.51 -3.24 -551.612318 3 1 iter: 11 16:58:47 -4.81 -3.60 -551.612720 3 1 iter: 12 16:59:47 -5.01 -3.44 -551.611354 3 1 iter: 13 17:00:48 -5.19 -3.70 -551.611198 3 1 iter: 14 17:01:49 -5.34 -3.87 -551.610175 2 1 iter: 15 17:02:49 -5.88 -3.92 -551.612661 2 1 iter: 16 17:03:50 -5.94 -3.72 -551.610413 2 1 iter: 17 17:04:50 -6.13 -4.06 -551.610234 2 1 iter: 18 17:05:51 -6.29 -4.07 -551.610707 2 1 iter: 19 17:06:51 -6.48 -4.07 -551.610677 2 1 iter: 20 17:07:52 -6.82 -4.33 -551.610495 2 1 iter: 21 17:08:53 -6.76 -4.27 -551.611506 2 1 iter: 22 17:09:53 -6.91 -4.10 -551.610822 2 1 iter: 23 17:10:54 -6.84 -4.48 -551.610607 2 1 iter: 24 17:11:55 -6.97 -4.53 -551.610842 2 1 iter: 25 17:12:56 -7.15 -4.64 -551.610818 2 1 iter: 26 17:13:56 -7.30 -4.62 -551.610700 2 1 iter: 27 17:14:57 -7.42 -4.67 -551.610897 2 1 Converged after 27 iterations. Dipole moment: (-53.194826, -54.739028, -0.337846) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +449.745814 Potential: -616.228435 External: +0.000000 XC: -410.389671 Entropy (-ST): -1.670010 Local: +26.096400 -------------------------- Free energy: -552.445902 Extrapolated: -551.610897 Dipole-layer corrected work functions: 5.685241, 6.710235 eV Fermi level: -6.19774 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.30006 0.49040 0 341 -6.23502 0.39476 0 342 -6.18709 0.31561 0 343 -6.16380 0.27731 1 340 -6.27923 0.46210 1 341 -6.24967 0.41799 1 342 -6.23301 0.39152 1 343 -6.18954 0.31967 No gap Forces in eV/Ang: 0 O -0.00433 0.00458 -0.33697 1 O 0.00067 0.00282 0.49805 2 O -0.46178 0.00004 -0.66601 3 O 0.46475 0.00105 -0.66479 4 O 0.00356 -0.02073 -0.02235 5 O 0.01488 0.01013 0.04402 6 O 0.00978 0.01448 -0.06613 7 O -0.01025 0.01411 -0.07177 8 O 0.01525 0.18881 0.07963 9 O -0.01426 -0.04649 -0.08088 10 O 0.03286 0.01415 0.03422 11 O -0.02725 0.01092 0.05079 12 O 0.04183 -0.00136 -0.01136 13 O -0.02834 0.05487 0.05600 14 O 0.00562 -0.02204 -0.35214 15 O -0.00053 0.00087 0.48523 16 O -0.45207 -0.00430 -0.66034 17 O 0.45265 -0.00415 -0.65925 18 O -0.00424 -0.02982 -0.02953 19 O -0.00758 -0.14609 0.08955 20 O -0.04082 -0.01374 -0.02891 21 O 0.04077 -0.01683 -0.03557 22 O 0.03281 -0.01274 0.09201 23 O -0.00116 -0.00915 0.01499 24 O 0.01114 -0.04285 -0.05158 25 O 0.01526 -0.04761 -0.04109 26 O 0.32375 -0.06275 0.67661 27 O 0.01705 -0.02232 -0.06256 28 O -0.04588 -0.12501 0.08277 29 O -0.00090 -0.01501 -0.39886 30 O 0.00162 0.00150 0.54795 31 O -0.45657 0.00599 -0.66231 32 O 0.45677 0.00632 -0.66232 33 O 0.00144 -0.00950 -0.01985 34 O -0.00412 -0.05568 0.22065 35 O -0.04433 0.00141 -0.02433 36 O 0.04234 0.00469 -0.03521 37 O 0.01657 -0.14618 0.27343 38 O 0.00017 -0.01042 -0.02440 39 O -0.03352 0.04148 0.07384 40 O 0.01209 0.04552 0.07307 41 O 0.00301 0.08901 -0.00165 42 O 0.08901 0.01432 0.04075 43 O -0.04980 0.02378 0.07180 44 O 0.00005 0.01138 1.43973 45 O -0.00114 -0.00943 1.43271 46 O 0.00025 -0.00115 1.39906 47 Ru 0.00035 -0.00392 1.64792 48 Ru -0.00248 -0.00135 -2.40311 49 Ru -0.00509 0.04573 0.30743 50 Ru 0.00426 0.04054 -0.41143 51 Ru -0.00302 0.05056 0.02597 52 Ru -0.00581 -0.00146 -0.03459 53 Ru 0.01605 0.04637 -0.03165 54 Ru -0.00197 0.06360 0.20501 55 Ru -0.00154 0.00786 1.65214 56 Ru 0.00037 0.06178 -2.37250 57 Ru 0.00001 -0.05648 0.38229 58 Ru 0.00394 0.14529 -0.40297 59 Ru 0.00606 -0.02058 0.10694 60 Ru -0.00044 -0.02757 -0.04153 61 Ru 0.01100 0.00629 -0.00358 62 Ru 0.00023 0.00199 1.66658 63 Ru -0.00165 -0.06301 -2.38216 64 Ru -0.00654 0.00399 0.36148 65 Ru 0.00424 -0.08400 -0.40910 66 Ru -0.00134 -0.01841 0.10887 67 Ru 0.00456 -0.03990 -0.08390 68 O 0.03054 -0.04323 -0.00081 69 O 0.06567 -0.07282 -0.06996 70 O 0.02103 -0.00455 -0.03904 71 O 0.01902 0.14747 0.11798 72 Ti -0.00252 -0.01384 0.00286 73 Ti 0.00680 0.06358 -0.05191 74 Ti 0.02262 0.10085 -0.02727 75 O -0.63616 -0.10130 -0.60115 76 H 0.04915 -0.00462 0.21503 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O O Ru Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.195286 -0.001260 20.160822 ( 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 0.016299 -0.024599 23.337552 ( 0.0000, 0.0000, 0.0000) 9 O 3.192627 -0.010669 22.736234 ( 0.0000, 0.0000, 0.0000) 10 O 1.248238 1.541054 21.385984 ( 0.0000, 0.0000, 0.0000) 11 O 5.138086 1.537797 21.384486 ( 0.0000, 0.0000, 0.0000) 12 O -0.009931 0.078902 25.901228 ( 0.0000, 0.0000, 0.0000) 13 O 4.438894 1.508089 24.601745 ( 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 3.195802 3.112120 20.169700 ( 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 -0.005047 2.966716 23.297789 ( 0.0000, 0.0000, 0.0000) 23 O 3.196307 3.101043 22.746360 ( 0.0000, 0.0000, 0.0000) 24 O 1.229362 4.665069 21.417248 ( 0.0000, 0.0000, 0.0000) 25 O 5.159015 4.667504 21.409685 ( 0.0000, 0.0000, 0.0000) 26 O -0.116895 3.084666 25.853775 ( 0.0000, 0.0000, 0.0000) 27 O 4.465779 4.647274 24.684755 ( 0.0000, 0.0000, 0.0000) 28 O 1.943286 4.619202 24.717573 ( 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 3.193872 6.215526 20.181642 ( 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 0.003406 6.225819 23.377719 ( 0.0000, 0.0000, 0.0000) 38 O 3.195540 6.222905 22.550909 ( 0.0000, 0.0000, 0.0000) 39 O 1.234428 7.765870 21.385453 ( 0.0000, 0.0000, 0.0000) 40 O 5.158003 7.766518 21.387382 ( 0.0000, 0.0000, 0.0000) 41 O -0.001326 6.264843 25.950409 ( 0.0000, 0.0000, 0.0000) 42 O 4.422523 7.807513 24.735449 ( 0.0000, 0.0000, 0.0000) 43 O 1.965732 7.805961 24.744463 ( 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 -0.004501 -0.000999 21.402790 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194669 1.543108 21.468540 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199395 -0.024145 24.956044 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007468 1.515258 24.559901 ( 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 -0.005095 3.101797 21.409976 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195593 4.652504 21.460843 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211500 3.118025 24.853315 ( 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 -0.001954 6.217303 21.407770 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193854 7.791046 21.464643 ( 0.0000, 0.0000, 0.0000) 68 O 3.199304 6.185596 26.814198 ( 0.0000, 0.0000, 0.0000) 69 O 3.331980 3.000748 26.532802 ( 0.0000, 0.0000, 0.0000) 70 O 3.187025 0.135613 26.626231 ( 0.0000, 0.0000, 0.0000) 71 O 1.962644 1.543081 24.639308 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197860 6.196386 25.172492 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001540 4.903418 24.780374 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000648 7.862746 24.929994 ( 0.0000, 0.0000, 0.0000) 75 O 0.648968 3.073880 27.123871 ( 0.0000, 0.0000, 0.0000) 76 H -0.123870 3.016408 27.719603 ( 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 17:17:10 -1.96 +inf -551.832117 3 1 iter: 2 17:18:10 -2.02 -2.40 -570.916131 3 1 iter: 3 17:19:11 -2.32 -1.48 -552.016271 4 1 iter: 4 17:20:12 -2.95 -2.36 -551.676823 3 1 iter: 5 17:21:13 -3.39 -2.88 -551.646292 3 1 iter: 6 17:22:14 -3.85 -3.08 -551.637780 3 1 iter: 7 17:23:15 -4.26 -3.33 -551.634189 3 1 iter: 8 17:24:16 -4.63 -3.38 -551.636742 3 1 iter: 9 17:25:16 -4.56 -3.37 -551.631495 3 1 iter: 10 17:26:17 -4.79 -3.40 -551.631562 3 1 iter: 11 17:27:17 -5.02 -3.63 -551.641907 2 1 iter: 12 17:28:18 -5.07 -3.24 -551.631869 3 1 iter: 13 17:29:19 -5.32 -3.62 -551.631087 3 1 iter: 14 17:30:19 -5.56 -3.78 -551.632320 3 1 iter: 15 17:31:20 -6.00 -3.99 -551.632573 2 1 iter: 16 17:32:20 -6.26 -4.09 -551.632133 2 1 iter: 17 17:33:21 -6.26 -4.08 -551.633950 2 1 iter: 18 17:34:22 -6.57 -3.84 -551.632446 2 1 iter: 19 17:35:22 -6.49 -4.18 -551.632357 2 1 iter: 20 17:36:23 -6.85 -4.28 -551.632479 2 1 iter: 21 17:37:24 -6.57 -4.36 -551.632813 2 1 iter: 22 17:38:24 -6.52 -4.31 -551.632238 2 1 iter: 23 17:39:25 -6.82 -4.61 -551.632541 2 1 iter: 24 17:40:26 -7.31 -4.56 -551.632405 2 1 iter: 25 17:41:26 -7.37 -4.78 -551.632369 2 1 iter: 26 17:42:27 -7.41 -4.84 -551.632345 2 1 Converged after 26 iterations. Dipole moment: (-52.530595, -56.280639, -0.333121) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +448.493681 Potential: -615.206489 External: +0.000000 XC: -410.181970 Entropy (-ST): -1.674364 Local: +26.099614 -------------------------- Free energy: -552.469527 Extrapolated: -551.632345 Dipole-layer corrected work functions: 5.685857, 6.696518 eV Fermi level: -6.19119 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.29373 0.49068 0 341 -6.22821 0.39435 0 342 -6.17901 0.31307 0 343 -6.15504 0.27373 1 340 -6.27178 0.46083 1 341 -6.23668 0.40788 1 342 -6.22676 0.39200 1 343 -6.18308 0.31983 No gap Forces in eV/Ang: 0 O -0.00433 0.00405 -0.33841 1 O 0.00073 0.00086 0.49415 2 O -0.46227 0.00042 -0.66643 3 O 0.46523 0.00122 -0.66513 4 O 0.00534 -0.01383 -0.01665 5 O 0.01474 0.01186 0.09798 6 O 0.00958 0.01367 -0.06863 7 O -0.00979 0.01329 -0.07480 8 O 0.01507 0.08045 -0.02525 9 O -0.02436 -0.03088 -0.06878 10 O 0.03247 0.02346 0.04239 11 O -0.01633 0.01921 0.06135 12 O 0.00471 -0.10974 -0.06231 13 O -0.00345 0.04663 0.05597 14 O 0.00595 -0.02438 -0.35464 15 O -0.00055 0.00155 0.48279 16 O -0.45239 -0.00438 -0.66056 17 O 0.45303 -0.00418 -0.65950 18 O -0.00365 -0.03507 -0.04278 19 O -0.00948 -0.16487 0.11912 20 O -0.03927 -0.01534 -0.03166 21 O 0.03910 -0.01818 -0.03806 22 O 0.02039 -0.00617 0.08379 23 O 0.00263 -0.00707 0.00616 24 O 0.00500 -0.04296 -0.03734 25 O 0.04244 -0.03918 0.02086 26 O 0.30585 -0.05274 0.45995 27 O -0.04689 -0.02838 -0.02214 28 O -0.01525 -0.12278 0.11385 29 O -0.00140 -0.01691 -0.39950 30 O 0.00160 0.00296 0.54309 31 O -0.45742 0.00576 -0.66226 32 O 0.45739 0.00619 -0.66219 33 O 0.00124 -0.00967 -0.02176 34 O -0.00496 -0.05969 0.23706 35 O -0.04490 0.00102 -0.02541 36 O 0.04280 0.00418 -0.03742 37 O 0.01988 -0.13930 0.19942 38 O -0.00042 -0.01322 -0.03093 39 O -0.03640 0.04198 0.11738 40 O 0.01331 0.04056 0.12210 41 O 0.00256 0.09267 0.03770 42 O 0.04013 0.03389 0.05594 43 O -0.00707 0.03063 0.08319 44 O 0.00009 0.01084 1.43669 45 O -0.00118 -0.00857 1.43135 46 O 0.00019 -0.00122 1.39683 47 Ru 0.00031 -0.00391 1.64742 48 Ru -0.00247 -0.00318 -2.40690 49 Ru -0.00595 0.04867 0.29671 50 Ru 0.00404 0.03354 -0.39616 51 Ru -0.00427 0.04147 -0.02662 52 Ru -0.00270 0.01202 -0.02885 53 Ru 0.00508 0.01946 -0.04495 54 Ru -0.01085 0.07359 0.07252 55 Ru -0.00163 0.00786 1.65153 56 Ru 0.00030 0.06229 -2.37756 57 Ru 0.00016 -0.05655 0.37344 58 Ru 0.00487 0.15567 -0.39443 59 Ru 0.00735 -0.02377 0.12367 60 Ru 0.00602 -0.03393 -0.04297 61 Ru -0.00639 0.04072 0.01471 62 Ru 0.00025 0.00177 1.66492 63 Ru -0.00148 -0.06143 -2.38492 64 Ru -0.00664 -0.00290 0.34582 65 Ru 0.00554 -0.08011 -0.38652 66 Ru -0.00245 0.00327 0.07442 67 Ru -0.00595 -0.03017 -0.06145 68 O 0.04234 -0.04840 -0.01199 69 O 0.03019 -0.04297 -0.00803 70 O 0.01834 -0.01088 -0.05563 71 O -0.03983 0.10123 0.13541 72 Ti -0.00506 0.00211 -0.01431 73 Ti -0.00291 0.17823 -0.13179 74 Ti 0.01992 0.09659 0.02471 75 O -0.51834 -0.07366 -0.58280 76 H 0.03821 -0.01199 0.31132 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O O Ru Ru O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O 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 3.195389 -0.002382 20.159996 ( 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 0.017871 -0.011702 23.345567 ( 0.0000, 0.0000, 0.0000) 9 O 3.191742 -0.013427 22.731386 ( 0.0000, 0.0000, 0.0000) 10 O 1.249897 1.540682 21.387135 ( 0.0000, 0.0000, 0.0000) 11 O 5.136662 1.537370 21.386688 ( 0.0000, 0.0000, 0.0000) 12 O -0.008151 0.087279 25.907245 ( 0.0000, 0.0000, 0.0000) 13 O 4.437893 1.510367 24.602781 ( 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 3.195627 3.110427 20.168131 ( 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 -0.002290 2.965424 23.303574 ( 0.0000, 0.0000, 0.0000) 23 O 3.196091 3.100171 22.747181 ( 0.0000, 0.0000, 0.0000) 24 O 1.230046 4.662642 21.413703 ( 0.0000, 0.0000, 0.0000) 25 O 5.159579 4.665152 21.407095 ( 0.0000, 0.0000, 0.0000) 26 O -0.134765 3.083026 25.875258 ( 0.0000, 0.0000, 0.0000) 27 O 4.467299 4.646580 24.679750 ( 0.0000, 0.0000, 0.0000) 28 O 1.940299 4.613531 24.721557 ( 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 3.193882 6.214646 20.180384 ( 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 0.004725 6.220243 23.385690 ( 0.0000, 0.0000, 0.0000) 38 O 3.195444 6.221983 22.549493 ( 0.0000, 0.0000, 0.0000) 39 O 1.232515 7.767321 21.386349 ( 0.0000, 0.0000, 0.0000) 40 O 5.159620 7.768194 21.389371 ( 0.0000, 0.0000, 0.0000) 41 O -0.001064 6.270537 25.948124 ( 0.0000, 0.0000, 0.0000) 42 O 4.426340 7.807829 24.736852 ( 0.0000, 0.0000, 0.0000) 43 O 1.964221 7.806836 24.748057 ( 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 -0.004683 0.001346 21.407150 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194345 1.542754 21.466727 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200894 -0.022127 24.954373 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007290 1.524124 24.575061 ( 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 -0.004621 3.100634 21.414078 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195634 4.650875 21.458583 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212729 3.117357 24.850992 ( 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 -0.001890 6.215983 21.413189 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194044 7.788419 21.460225 ( 0.0000, 0.0000, 0.0000) 68 O 3.201563 6.183812 26.815026 ( 0.0000, 0.0000, 0.0000) 69 O 3.336921 2.994640 26.530594 ( 0.0000, 0.0000, 0.0000) 70 O 3.188426 0.136017 26.625121 ( 0.0000, 0.0000, 0.0000) 71 O 1.965086 1.550288 24.644889 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197901 6.195064 25.173289 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001179 4.901552 24.786636 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000560 7.869643 24.925634 ( 0.0000, 0.0000, 0.0000) 75 O 0.642281 3.065770 27.121767 ( 0.0000, 0.0000, 0.0000) 76 H -0.122130 3.015183 27.730600 ( 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 17:44:40 -2.19 +inf -551.760602 3 1 iter: 2 17:45:41 -2.40 -2.65 -560.067772 3 1 iter: 3 17:46:41 -2.74 -1.63 -551.723439 4 1 iter: 4 17:47:42 -3.24 -2.67 -551.662048 3 1 iter: 5 17:48:43 -3.86 -3.14 -551.658710 3 1 iter: 6 17:49:44 -4.38 -3.30 -551.649594 3 1 iter: 7 17:50:45 -4.54 -3.39 -551.645907 3 1 iter: 8 17:51:46 -4.86 -3.38 -551.652327 3 1 iter: 9 17:52:46 -5.04 -3.39 -551.647325 2 1 iter: 10 17:53:47 -4.86 -3.53 -551.652030 2 1 iter: 11 17:54:48 -4.94 -3.47 -551.646217 3 1 iter: 12 17:55:48 -5.18 -3.46 -551.650301 3 1 iter: 13 17:56:49 -5.47 -3.71 -551.646773 3 1 iter: 14 17:57:50 -5.74 -3.68 -551.648182 2 1 iter: 15 17:58:50 -6.08 -4.19 -551.647579 2 1 iter: 16 17:59:51 -6.42 -4.01 -551.647692 2 1 iter: 17 18:00:52 -6.67 -4.29 -551.647895 2 1 iter: 18 18:01:53 -6.63 -4.41 -551.648459 2 1 iter: 19 18:02:53 -7.00 -4.24 -551.647504 2 1 iter: 20 18:03:54 -7.00 -4.31 -551.648008 2 1 iter: 21 18:04:55 -7.15 -4.57 -551.647960 2 1 iter: 22 18:05:56 -7.31 -4.57 -551.648083 2 1 iter: 23 18:06:56 -7.45 -4.53 -551.647931 2 1 Converged after 23 iterations. Dipole moment: (-52.179734, -57.660633, -0.326492) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +448.271670 Potential: -614.978987 External: +0.000000 XC: -410.204830 Entropy (-ST): -1.676902 Local: +26.102667 -------------------------- Free energy: -552.486383 Extrapolated: -551.647931 Dipole-layer corrected work functions: 5.685341, 6.675888 eV Fermi level: -6.18061 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.28393 0.49168 0 341 -6.21724 0.39371 0 342 -6.16815 0.31258 0 343 -6.14215 0.27000 1 340 -6.26212 0.46212 1 341 -6.22177 0.40097 1 342 -6.21556 0.39099 1 343 -6.17267 0.32010 No gap Forces in eV/Ang: 0 O -0.00435 0.00264 -0.33929 1 O 0.00065 -0.00042 0.49035 2 O -0.46204 0.00056 -0.66599 3 O 0.46500 0.00123 -0.66465 4 O 0.00610 -0.00715 -0.00497 5 O 0.01428 0.01571 0.13809 6 O 0.01078 0.01221 -0.07112 7 O -0.01071 0.01177 -0.07748 8 O 0.04931 -0.01346 -0.07430 9 O -0.03193 -0.00139 -0.02733 10 O 0.02871 0.02265 0.03839 11 O -0.00290 0.02265 0.05874 12 O -0.00027 -0.13331 -0.08356 13 O 0.02704 0.02126 0.03981 14 O 0.00612 -0.02312 -0.35449 15 O -0.00041 0.00136 0.48051 16 O -0.45242 -0.00484 -0.66004 17 O 0.45317 -0.00460 -0.65902 18 O 0.00058 -0.03162 -0.04802 19 O -0.01141 -0.17791 0.15809 20 O -0.03798 -0.01653 -0.03383 21 O 0.03778 -0.01914 -0.04023 22 O 0.01772 -0.00150 0.07778 23 O 0.00330 -0.00732 -0.00199 24 O -0.00397 -0.02999 0.00166 25 O 0.03763 -0.02271 0.06852 26 O 0.25970 -0.02296 0.22629 27 O -0.06591 -0.01410 -0.00272 28 O -0.00111 -0.07309 0.12360 29 O -0.00164 -0.01847 -0.39766 30 O 0.00158 0.00414 0.53856 31 O -0.45767 0.00609 -0.66141 32 O 0.45737 0.00661 -0.66124 33 O 0.00121 -0.01027 -0.02095 34 O -0.00631 -0.05612 0.26997 35 O -0.04497 0.00092 -0.02649 36 O 0.04277 0.00405 -0.03897 37 O 0.00656 -0.09917 0.03796 38 O -0.00299 -0.01940 -0.03575 39 O -0.03302 0.02115 0.13999 40 O 0.01896 0.01789 0.15139 41 O 0.00393 0.10020 0.05298 42 O -0.00961 0.04504 0.05853 43 O 0.04215 0.02583 0.07081 44 O 0.00012 0.01098 1.43780 45 O -0.00121 -0.00835 1.43438 46 O 0.00016 -0.00125 1.39899 47 Ru 0.00029 -0.00351 1.64807 48 Ru -0.00248 -0.00489 -2.40508 49 Ru -0.00607 0.05233 0.28375 50 Ru 0.00375 0.03289 -0.38024 51 Ru -0.00392 0.02565 -0.04753 52 Ru 0.00192 0.02214 -0.01570 53 Ru -0.00538 -0.00126 -0.03665 54 Ru -0.01742 0.04957 -0.07823 55 Ru -0.00168 0.00739 1.65204 56 Ru 0.00015 0.06268 -2.37577 57 Ru -0.00032 -0.05881 0.36007 58 Ru 0.00547 0.15819 -0.37467 59 Ru 0.01145 -0.02032 0.10497 60 Ru 0.01393 -0.03912 -0.02850 61 Ru -0.02202 0.05318 0.06932 62 Ru 0.00029 0.00154 1.66493 63 Ru -0.00129 -0.05970 -2.38050 64 Ru -0.00671 -0.00844 0.32929 65 Ru 0.00631 -0.08071 -0.36277 66 Ru 0.00082 0.01377 0.01478 67 Ru -0.01620 -0.01391 -0.01475 68 O 0.04970 -0.04189 -0.03106 69 O 0.03858 0.00027 -0.02546 70 O 0.01793 -0.01006 -0.06707 71 O -0.09325 0.06878 0.13069 72 Ti -0.00682 0.01356 -0.01943 73 Ti -0.01565 0.23216 -0.14091 74 Ti 0.01472 0.08136 0.06750 75 O -0.43562 -0.07890 -0.29944 76 H 0.10957 -0.00324 0.30251 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O OTi OTi O O O O O Ru Ru O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O 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 3.195595 -0.003334 20.159297 ( 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 0.020005 -0.002382 23.349679 ( 0.0000, 0.0000, 0.0000) 9 O 3.190503 -0.015252 22.727713 ( 0.0000, 0.0000, 0.0000) 10 O 1.251735 1.540979 21.388704 ( 0.0000, 0.0000, 0.0000) 11 O 5.135548 1.537666 21.389401 ( 0.0000, 0.0000, 0.0000) 12 O -0.006793 0.090531 25.909334 ( 0.0000, 0.0000, 0.0000) 13 O 4.437609 1.512756 24.604852 ( 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 3.195528 3.108648 20.166062 ( 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 -0.000012 2.964615 23.309529 ( 0.0000, 0.0000, 0.0000) 23 O 3.196011 3.099443 22.747663 ( 0.0000, 0.0000, 0.0000) 24 O 1.230398 4.660387 21.411496 ( 0.0000, 0.0000, 0.0000) 25 O 5.160691 4.663076 21.406838 ( 0.0000, 0.0000, 0.0000) 26 O -0.146634 3.081005 25.888033 ( 0.0000, 0.0000, 0.0000) 27 O 4.467143 4.645747 24.676371 ( 0.0000, 0.0000, 0.0000) 28 O 1.937994 4.608189 24.726762 ( 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 3.193931 6.213872 20.179079 ( 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 0.005630 6.214271 23.392574 ( 0.0000, 0.0000, 0.0000) 38 O 3.195323 6.220975 22.547751 ( 0.0000, 0.0000, 0.0000) 39 O 1.230399 7.768851 21.390216 ( 0.0000, 0.0000, 0.0000) 40 O 5.161233 7.769821 21.394184 ( 0.0000, 0.0000, 0.0000) 41 O -0.000805 6.276095 25.947794 ( 0.0000, 0.0000, 0.0000) 42 O 4.429028 7.809060 24.739205 ( 0.0000, 0.0000, 0.0000) 43 O 1.963834 7.808039 24.752047 ( 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 -0.004890 0.003674 21.409461 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194162 1.542977 21.465149 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201767 -0.020538 24.952329 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006571 1.530658 24.583770 ( 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 -0.004024 3.099419 21.419150 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195956 4.648948 21.456427 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213060 3.117895 24.850983 ( 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 -0.001820 6.215358 21.417538 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193860 7.786391 21.456853 ( 0.0000, 0.0000, 0.0000) 68 O 3.204062 6.181640 26.814824 ( 0.0000, 0.0000, 0.0000) 69 O 3.340291 2.990624 26.528826 ( 0.0000, 0.0000, 0.0000) 70 O 3.189742 0.136044 26.622988 ( 0.0000, 0.0000, 0.0000) 71 O 1.964847 1.557061 24.651657 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197765 6.194608 25.173330 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000550 4.904441 24.788321 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001692 7.874952 24.923421 ( 0.0000, 0.0000, 0.0000) 75 O 0.633814 3.058370 27.117766 ( 0.0000, 0.0000, 0.0000) 76 H -0.116953 3.014494 27.742456 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:09:09 -2.43 +inf -551.888319 3 1 iter: 2 18:10:10 -2.21 -2.52 -566.710986 3 1 iter: 3 18:11:10 -2.48 -1.55 -551.776635 4 1 iter: 4 18:12:11 -2.97 -2.73 -551.679205 3 1 iter: 5 18:13:12 -3.72 -3.23 -551.677744 3 1 iter: 6 18:14:13 -4.24 -3.10 -551.665359 3 1 iter: 7 18:15:13 -4.57 -3.36 -551.660745 3 1 iter: 8 18:16:14 -4.84 -3.45 -551.660312 2 1 iter: 9 18:17:15 -4.85 -3.53 -551.663888 2 1 iter: 10 18:18:16 -5.07 -3.49 -551.658499 3 1 iter: 11 18:19:16 -5.05 -3.52 -551.664255 3 1 iter: 12 18:20:17 -5.27 -3.58 -551.664003 3 1 iter: 13 18:21:18 -5.45 -3.51 -551.661712 2 1 iter: 14 18:22:18 -5.59 -3.82 -551.660268 2 1 iter: 15 18:23:19 -5.91 -4.06 -551.661124 2 1 iter: 16 18:24:20 -6.12 -4.06 -551.660112 2 1 iter: 17 18:25:20 -6.27 -4.17 -551.661199 2 1 iter: 18 18:26:21 -6.59 -4.19 -551.660613 2 1 iter: 19 18:27:21 -6.65 -4.20 -551.660723 2 1 iter: 20 18:28:22 -6.64 -4.39 -551.660112 2 1 iter: 21 18:29:22 -6.77 -4.23 -551.660682 2 1 iter: 22 18:30:23 -7.01 -4.49 -551.660476 2 1 iter: 23 18:31:23 -7.18 -4.66 -551.660695 2 1 iter: 24 18:32:24 -6.98 -4.63 -551.660274 2 1 iter: 25 18:33:25 -7.16 -4.58 -551.660599 2 1 iter: 26 18:34:25 -7.35 -4.72 -551.660234 2 1 iter: 27 18:35:26 -7.74 -4.63 -551.660457 2 1 Converged after 27 iterations. Dipole moment: (-52.166456, -58.544658, -0.319858) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +448.984532 Potential: -615.500358 External: +0.000000 XC: -410.405060 Entropy (-ST): -1.677025 Local: +26.098941 -------------------------- Free energy: -552.498970 Extrapolated: -551.660457 Dipole-layer corrected work functions: 5.685278, 6.655698 eV Fermi level: -6.17049 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.27409 0.49206 0 341 -6.20644 0.39262 0 342 -6.15834 0.31311 0 343 -6.13058 0.26769 1 340 -6.25364 0.46446 1 341 -6.21071 0.39947 1 342 -6.20397 0.38863 1 343 -6.16246 0.31996 No gap Forces in eV/Ang: 0 O -0.00428 0.00135 -0.33982 1 O 0.00045 -0.00152 0.48825 2 O -0.46110 0.00056 -0.66602 3 O 0.46403 0.00112 -0.66467 4 O 0.00509 -0.00132 0.01110 5 O 0.01336 0.01803 0.16414 6 O 0.01253 0.01006 -0.07281 7 O -0.01226 0.00962 -0.07926 8 O 0.03542 -0.06704 -0.07309 9 O -0.03469 0.02378 0.01336 10 O 0.01963 0.01455 0.02318 11 O 0.00834 0.02180 0.04031 12 O 0.00257 -0.13051 -0.06831 13 O 0.04284 -0.00260 0.01744 14 O 0.00618 -0.02051 -0.35323 15 O -0.00024 0.00121 0.47937 16 O -0.45181 -0.00493 -0.65998 17 O 0.45267 -0.00461 -0.65898 18 O 0.00768 -0.01774 -0.03708 19 O -0.01330 -0.18676 0.20002 20 O -0.03700 -0.01706 -0.03503 21 O 0.03683 -0.01956 -0.04169 22 O 0.00980 0.02552 0.04024 23 O 0.00097 -0.00718 -0.01041 24 O -0.00788 -0.00690 0.04376 25 O 0.01774 -0.00548 0.08861 26 O 0.13163 0.00213 0.02209 27 O -0.06065 0.01026 0.01794 28 O 0.00653 0.00340 0.11100 29 O -0.00181 -0.01971 -0.39614 30 O 0.00158 0.00495 0.53547 31 O -0.45706 0.00620 -0.66105 32 O 0.45654 0.00679 -0.66080 33 O 0.00132 -0.01072 -0.01425 34 O -0.00789 -0.04863 0.30344 35 O -0.04497 0.00088 -0.02660 36 O 0.04282 0.00405 -0.03908 37 O 0.00571 -0.02406 -0.09070 38 O -0.00669 -0.02657 -0.03889 39 O -0.01401 -0.00356 0.14178 40 O 0.01321 -0.00231 0.15762 41 O 0.00489 0.07662 0.05134 42 O -0.04766 0.04522 0.05102 43 O 0.07672 0.00710 0.03214 44 O 0.00014 0.01074 1.43628 45 O -0.00125 -0.00776 1.43495 46 O 0.00016 -0.00119 1.39829 47 Ru 0.00030 -0.00372 1.64714 48 Ru -0.00242 -0.00635 -2.40547 49 Ru -0.00557 0.05484 0.27262 50 Ru 0.00340 0.03746 -0.36711 51 Ru -0.00008 0.01043 -0.03727 52 Ru 0.00765 0.02596 -0.00099 53 Ru -0.00979 -0.00846 -0.03936 54 Ru -0.01351 0.00703 -0.13891 55 Ru -0.00174 0.00775 1.65096 56 Ru 0.00002 0.06402 -2.37708 57 Ru -0.00096 -0.06130 0.34217 58 Ru 0.00585 0.15603 -0.35625 59 Ru 0.01550 -0.01298 0.06946 60 Ru 0.01848 -0.04057 -0.01049 61 Ru -0.03183 0.05136 0.05645 62 Ru 0.00031 0.00125 1.66377 63 Ru -0.00110 -0.05912 -2.37912 64 Ru -0.00676 -0.01282 0.31410 65 Ru 0.00680 -0.08376 -0.34699 66 Ru 0.00410 0.00954 -0.03782 67 Ru -0.02033 -0.00340 0.02588 68 O 0.04609 -0.02638 -0.03382 69 O 0.05929 0.02780 0.02364 70 O 0.01777 -0.00083 -0.04614 71 O -0.09905 0.03693 0.13063 72 Ti -0.00540 0.01803 -0.02267 73 Ti -0.02851 0.20004 -0.09461 74 Ti 0.00765 0.06234 0.09710 75 O -0.24727 -0.07005 -0.07814 76 H 0.06406 -0.00088 0.30673 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O OTi OTi O O O O O Ru Ru O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195882 -0.004204 20.158953 ( 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 0.022730 0.003711 23.351839 ( 0.0000, 0.0000, 0.0000) 9 O 3.188595 -0.016498 22.724501 ( 0.0000, 0.0000, 0.0000) 10 O 1.253704 1.541462 21.390641 ( 0.0000, 0.0000, 0.0000) 11 O 5.134796 1.538292 21.392751 ( 0.0000, 0.0000, 0.0000) 12 O -0.005545 0.090340 25.910287 ( 0.0000, 0.0000, 0.0000) 13 O 4.438450 1.514393 24.606525 ( 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 3.195617 3.106631 20.163415 ( 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 0.002249 2.964436 23.315373 ( 0.0000, 0.0000, 0.0000) 23 O 3.195940 3.098599 22.747983 ( 0.0000, 0.0000, 0.0000) 24 O 1.230600 4.658197 21.410313 ( 0.0000, 0.0000, 0.0000) 25 O 5.161980 4.661059 21.408263 ( 0.0000, 0.0000, 0.0000) 26 O -0.157226 3.079607 25.898178 ( 0.0000, 0.0000, 0.0000) 27 O 4.465896 4.645399 24.673528 ( 0.0000, 0.0000, 0.0000) 28 O 1.936069 4.603416 24.734072 ( 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 3.193990 6.212879 20.177607 ( 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 0.006747 6.208332 23.396481 ( 0.0000, 0.0000, 0.0000) 38 O 3.195048 6.219417 22.545367 ( 0.0000, 0.0000, 0.0000) 39 O 1.228320 7.770011 21.396474 ( 0.0000, 0.0000, 0.0000) 40 O 5.162836 7.771121 21.401657 ( 0.0000, 0.0000, 0.0000) 41 O -0.000452 6.283306 25.948473 ( 0.0000, 0.0000, 0.0000) 42 O 4.430267 7.810996 24.742245 ( 0.0000, 0.0000, 0.0000) 43 O 1.965318 7.809110 24.756211 ( 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 -0.005070 0.005812 21.410474 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194171 1.543714 21.463701 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202415 -0.019431 24.949640 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005800 1.536588 24.588173 ( 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 -0.003169 3.098062 21.425141 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196645 4.646296 21.454283 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212800 3.119404 24.851519 ( 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 -0.001659 6.214896 21.420239 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193247 7.784382 21.454383 ( 0.0000, 0.0000, 0.0000) 68 O 3.207414 6.179188 26.814086 ( 0.0000, 0.0000, 0.0000) 69 O 3.345878 2.987348 26.527618 ( 0.0000, 0.0000, 0.0000) 70 O 3.191378 0.136156 26.620183 ( 0.0000, 0.0000, 0.0000) 71 O 1.962534 1.563794 24.660500 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197560 6.194407 25.172966 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000629 4.912889 24.786679 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002895 7.882691 24.924309 ( 0.0000, 0.0000, 0.0000) 75 O 0.622578 3.050424 27.118466 ( 0.0000, 0.0000, 0.0000) 76 H -0.112418 3.013594 27.763568 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:37:39 -2.39 +inf -551.979188 4 1 iter: 2 18:38:39 -2.08 -2.45 -571.150772 36 1 iter: 3 18:39:40 -2.36 -1.52 -551.861882 4 1 iter: 4 18:40:41 -2.84 -2.62 -551.695360 4 1 iter: 5 18:41:41 -3.59 -3.09 -551.692542 3 1 iter: 6 18:42:42 -4.09 -3.12 -551.681766 2 1 iter: 7 18:43:43 -4.44 -3.37 -551.676072 3 1 iter: 8 18:44:44 -4.67 -3.44 -551.674415 3 1 iter: 9 18:45:44 -4.58 -3.49 -551.692820 3 1 iter: 10 18:46:45 -4.92 -3.09 -551.673384 3 1 iter: 11 18:47:46 -5.04 -3.39 -551.677242 2 1 iter: 12 18:48:47 -5.18 -3.56 -551.676500 2 1 iter: 13 18:49:48 -5.37 -3.76 -551.676679 3 1 iter: 14 18:50:48 -5.46 -3.65 -551.674976 2 1 iter: 15 18:51:49 -5.78 -4.04 -551.675953 2 1 iter: 16 18:52:50 -6.01 -3.92 -551.673907 2 1 iter: 17 18:53:50 -6.43 -3.94 -551.674954 2 1 iter: 18 18:54:51 -6.47 -4.21 -551.675195 2 1 iter: 19 18:55:51 -6.72 -4.26 -551.675352 2 1 iter: 20 18:56:52 -6.73 -4.12 -551.674764 2 1 iter: 21 18:57:53 -6.80 -4.42 -551.675173 2 1 iter: 22 18:58:53 -6.94 -4.34 -551.674841 2 1 iter: 23 18:59:54 -7.04 -4.53 -551.674834 2 1 iter: 24 19:00:55 -7.05 -4.58 -551.674994 2 1 iter: 25 19:01:56 -7.02 -4.65 -551.674968 2 1 iter: 26 19:02:57 -7.34 -4.49 -551.674632 2 1 iter: 27 19:03:57 -7.84 -4.77 -551.674797 2 1 Converged after 27 iterations. Dipole moment: (-52.296387, -59.013145, -0.314687) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +449.888307 Potential: -616.197616 External: +0.000000 XC: -410.620054 Entropy (-ST): -1.675174 Local: +26.092152 -------------------------- Free energy: -552.512384 Extrapolated: -551.674797 Dipole-layer corrected work functions: 5.685162, 6.639895 eV Fermi level: -6.16253 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.26622 0.49217 0 341 -6.19755 0.39112 0 342 -6.15102 0.31418 0 343 -6.12171 0.26623 1 340 -6.24760 0.46715 1 341 -6.20289 0.39971 1 342 -6.19503 0.38704 1 343 -6.15429 0.31961 No gap Forces in eV/Ang: 0 O -0.00416 0.00073 -0.34063 1 O 0.00016 -0.00202 0.48627 2 O -0.46069 0.00053 -0.66629 3 O 0.46358 0.00097 -0.66495 4 O 0.00232 0.00142 0.02698 5 O 0.01218 0.01714 0.17977 6 O 0.01459 0.00694 -0.07565 7 O -0.01412 0.00676 -0.08200 8 O 0.04160 -0.07350 -0.06684 9 O -0.03140 0.04279 0.03704 10 O 0.00177 0.00188 0.00311 11 O 0.01342 0.01735 0.01309 12 O -0.00415 -0.05931 -0.01140 13 O 0.02913 -0.01425 -0.00864 14 O 0.00626 -0.01829 -0.35207 15 O -0.00011 0.00055 0.47770 16 O -0.45164 -0.00511 -0.66029 17 O 0.45255 -0.00465 -0.65930 18 O 0.01604 0.00199 -0.01292 19 O -0.01492 -0.19441 0.24492 20 O -0.03574 -0.01736 -0.03708 21 O 0.03560 -0.02000 -0.04399 22 O 0.00203 0.07143 -0.01932 23 O -0.00563 -0.00799 -0.00802 24 O -0.00474 0.01549 0.06806 25 O -0.00269 0.00808 0.08038 26 O 0.05615 0.03270 -0.06146 27 O -0.02947 0.04287 0.02395 28 O -0.00716 0.06368 0.10315 29 O -0.00195 -0.02101 -0.39515 30 O 0.00163 0.00565 0.53265 31 O -0.45683 0.00641 -0.66100 32 O 0.45610 0.00706 -0.66069 33 O 0.00238 -0.00902 -0.00494 34 O -0.00988 -0.03894 0.32741 35 O -0.04509 0.00116 -0.02723 36 O 0.04314 0.00441 -0.03932 37 O 0.01605 0.03751 -0.14477 38 O -0.01224 -0.03523 -0.03974 39 O 0.01414 -0.02477 0.11842 40 O 0.00135 -0.01910 0.11424 41 O 0.00363 0.03450 0.04435 42 O -0.06154 0.03065 0.02687 43 O 0.07469 -0.02027 -0.02012 44 O 0.00015 0.01093 1.43588 45 O -0.00136 -0.00750 1.43712 46 O 0.00019 -0.00109 1.39869 47 Ru 0.00034 -0.00370 1.64693 48 Ru -0.00227 -0.00796 -2.40650 49 Ru -0.00470 0.05698 0.26367 50 Ru 0.00279 0.04642 -0.35652 51 Ru 0.00534 -0.00936 -0.00513 52 Ru 0.01492 0.02079 0.01367 53 Ru -0.00957 -0.00144 -0.01828 54 Ru -0.00702 -0.03265 -0.12918 55 Ru -0.00181 0.00809 1.65044 56 Ru -0.00003 0.06560 -2.37927 57 Ru -0.00164 -0.06403 0.31764 58 Ru 0.00619 0.14923 -0.34191 59 Ru 0.01752 0.00128 0.02026 60 Ru 0.01789 -0.03189 0.00790 61 Ru -0.03564 0.03190 0.07078 62 Ru 0.00031 0.00088 1.66328 63 Ru -0.00092 -0.05860 -2.37819 64 Ru -0.00697 -0.01756 0.29837 65 Ru 0.00724 -0.08638 -0.33865 66 Ru 0.00559 0.00094 -0.07815 67 Ru -0.01702 0.00562 0.06068 68 O 0.03921 -0.01381 -0.02131 69 O 0.05634 0.04253 0.05308 70 O 0.01792 0.01082 -0.02547 71 O -0.07132 -0.03352 0.08582 72 Ti -0.00161 0.02058 -0.02142 73 Ti -0.03596 0.08442 -0.00436 74 Ti 0.00073 0.02357 0.11250 75 O -0.11611 -0.07548 0.09267 76 H 0.03610 0.00177 0.19733 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O OTi OTi O O O O O Ru Ru O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196111 -0.004714 20.159339 ( 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 0.025749 0.004616 23.351409 ( 0.0000, 0.0000, 0.0000) 9 O 3.186587 -0.016583 22.722785 ( 0.0000, 0.0000, 0.0000) 10 O 1.254870 1.541718 21.392091 ( 0.0000, 0.0000, 0.0000) 11 O 5.134703 1.538918 21.395375 ( 0.0000, 0.0000, 0.0000) 12 O -0.005017 0.088306 25.911252 ( 0.0000, 0.0000, 0.0000) 13 O 4.439897 1.514491 24.606583 ( 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 3.196011 3.105237 20.161347 ( 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 0.003781 2.965728 23.318284 ( 0.0000, 0.0000, 0.0000) 23 O 3.195759 3.097823 22.748204 ( 0.0000, 0.0000, 0.0000) 24 O 1.230705 4.656990 21.410658 ( 0.0000, 0.0000, 0.0000) 25 O 5.162807 4.659842 21.410679 ( 0.0000, 0.0000, 0.0000) 26 O -0.163478 3.080035 25.904104 ( 0.0000, 0.0000, 0.0000) 27 O 4.464485 4.646271 24.671888 ( 0.0000, 0.0000, 0.0000) 28 O 1.934770 4.601303 24.741585 ( 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 3.194058 6.211945 20.176522 ( 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 0.008069 6.204914 23.395424 ( 0.0000, 0.0000, 0.0000) 38 O 3.194579 6.217541 22.542985 ( 0.0000, 0.0000, 0.0000) 39 O 1.227393 7.770095 21.402743 ( 0.0000, 0.0000, 0.0000) 40 O 5.163738 7.771400 21.408606 ( 0.0000, 0.0000, 0.0000) 41 O -0.000130 6.289760 25.949784 ( 0.0000, 0.0000, 0.0000) 42 O 4.429458 7.812752 24.744559 ( 0.0000, 0.0000, 0.0000) 43 O 1.968178 7.809225 24.758490 ( 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 -0.005083 0.006709 21.410385 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194505 1.544631 21.463021 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202713 -0.019051 24.947651 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005390 1.540034 24.587426 ( 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 -0.002277 3.097206 21.429505 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197486 4.643824 21.453039 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212017 3.121095 24.852989 ( 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 -0.001438 6.214582 21.419734 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192444 7.783052 21.454084 ( 0.0000, 0.0000, 0.0000) 68 O 3.210678 6.177320 26.813354 ( 0.0000, 0.0000, 0.0000) 69 O 3.352468 2.985787 26.527284 ( 0.0000, 0.0000, 0.0000) 70 O 3.192922 0.136548 26.617705 ( 0.0000, 0.0000, 0.0000) 71 O 1.959305 1.567003 24.667842 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197425 6.194476 25.172402 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002123 4.922789 24.783637 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003740 7.890686 24.928616 ( 0.0000, 0.0000, 0.0000) 75 O 0.611890 3.043886 27.126627 ( 0.0000, 0.0000, 0.0000) 76 H -0.110561 3.012659 27.786909 ( 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 19:06:10 -2.52 +inf -551.825476 4 1 iter: 2 19:07:10 -2.43 -2.61 -560.735340 4 1 iter: 3 19:08:11 -2.68 -1.62 -551.737120 4 1 iter: 4 19:09:12 -3.18 -2.90 -551.716104 3 1 iter: 5 19:10:13 -4.05 -3.04 -551.698966 3 1 iter: 6 19:11:14 -4.48 -3.26 -551.690024 3 1 iter: 7 19:12:14 -4.83 -3.42 -551.688206 3 1 iter: 8 19:13:15 -4.98 -3.53 -551.685217 3 1 iter: 9 19:14:16 -4.98 -3.30 -551.690267 3 1 iter: 10 19:15:16 -5.34 -3.46 -551.686082 3 1 iter: 11 19:16:17 -5.19 -3.71 -551.688318 2 1 iter: 12 19:17:17 -5.19 -3.63 -551.684581 3 1 iter: 13 19:18:18 -5.64 -3.84 -551.685070 2 1 iter: 14 19:19:19 -5.90 -4.08 -551.684985 2 1 iter: 15 19:20:19 -6.08 -4.01 -551.687259 2 1 iter: 16 19:21:20 -6.35 -3.82 -551.685354 2 1 iter: 17 19:22:20 -6.72 -4.30 -551.685974 2 1 iter: 18 19:23:21 -7.20 -4.32 -551.685867 2 1 iter: 19 19:24:21 -7.12 -4.31 -551.685617 2 1 iter: 20 19:25:22 -7.12 -4.49 -551.685837 2 1 iter: 21 19:26:23 -7.41 -4.48 -551.685737 2 1 Converged after 21 iterations. Dipole moment: (-52.520456, -58.997743, -0.312652) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +450.570203 Potential: -616.752115 External: +0.000000 XC: -410.748559 Entropy (-ST): -1.672177 Local: +26.080823 -------------------------- Free energy: -552.521826 Extrapolated: -551.685737 Dipole-layer corrected work functions: 5.684686, 6.633245 eV Fermi level: -6.15897 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.26259 0.49208 0 341 -6.19309 0.38965 0 342 -6.14797 0.31503 0 343 -6.11810 0.26615 1 340 -6.24509 0.46862 1 341 -6.20014 0.40101 1 342 -6.19159 0.38724 1 343 -6.15060 0.31940 No gap Forces in eV/Ang: 0 O -0.00405 0.00106 -0.34078 1 O -0.00010 -0.00184 0.48541 2 O -0.46099 0.00052 -0.66626 3 O 0.46387 0.00088 -0.66494 4 O -0.00042 -0.00219 0.03264 5 O 0.01080 0.01213 0.18685 6 O 0.01605 0.00360 -0.07728 7 O -0.01543 0.00405 -0.08350 8 O 0.04756 -0.03496 -0.03619 9 O -0.01966 0.05265 0.04494 10 O -0.01110 -0.00461 -0.01405 11 O 0.01417 0.01032 -0.00830 12 O -0.01042 0.05189 0.05339 13 O -0.01006 -0.00699 -0.02752 14 O 0.00641 -0.01763 -0.35164 15 O -0.00018 -0.00015 0.47633 16 O -0.45197 -0.00514 -0.66037 17 O 0.45283 -0.00450 -0.65939 18 O 0.01930 0.01644 0.01028 19 O -0.01560 -0.19901 0.27727 20 O -0.03472 -0.01697 -0.03835 21 O 0.03473 -0.02015 -0.04541 22 O 0.00122 0.10771 -0.02716 23 O -0.01259 -0.00724 0.00792 24 O 0.00490 0.02325 0.05510 25 O -0.01239 0.01089 0.04008 26 O 0.05584 0.04834 0.02157 27 O 0.00054 0.05500 0.01626 28 O -0.01825 0.08342 0.07732 29 O -0.00202 -0.02212 -0.39449 30 O 0.00168 0.00604 0.53176 31 O -0.45706 0.00643 -0.66077 32 O 0.45624 0.00711 -0.66045 33 O 0.00446 -0.00181 0.00636 34 O -0.01182 -0.03065 0.33155 35 O -0.04501 0.00157 -0.02626 36 O 0.04346 0.00499 -0.03789 37 O 0.01339 0.07682 -0.14417 38 O -0.01688 -0.04088 -0.03536 39 O 0.01423 -0.03140 0.05853 40 O -0.01299 -0.02503 0.02520 41 O -0.00069 0.01013 0.04926 42 O -0.03222 0.01140 -0.00922 43 O 0.03210 -0.02873 -0.05009 44 O 0.00011 0.01127 1.43794 45 O -0.00150 -0.00750 1.44140 46 O 0.00020 -0.00097 1.40124 47 Ru 0.00039 -0.00369 1.64756 48 Ru -0.00212 -0.00915 -2.40513 49 Ru -0.00384 0.05708 0.26505 50 Ru 0.00215 0.05432 -0.34951 51 Ru 0.00943 -0.02386 0.02093 52 Ru 0.01795 0.01047 0.02190 53 Ru -0.01128 0.01290 -0.00429 54 Ru -0.00792 -0.04456 -0.06263 55 Ru -0.00188 0.00854 1.65083 56 Ru 0.00008 0.06705 -2.37926 57 Ru -0.00174 -0.06508 0.29694 58 Ru 0.00621 0.14132 -0.33723 59 Ru 0.01371 0.01519 -0.03415 60 Ru 0.01086 -0.01988 0.01944 61 Ru -0.03085 0.00670 0.06737 62 Ru 0.00030 0.00053 1.66390 63 Ru -0.00079 -0.05858 -2.37599 64 Ru -0.00697 -0.02110 0.28992 65 Ru 0.00733 -0.08587 -0.33794 66 Ru 0.00521 -0.00218 -0.07899 67 Ru -0.00467 0.01006 0.06683 68 O 0.02760 -0.00650 -0.00631 69 O 0.02296 0.05159 0.08858 70 O 0.01977 0.01892 0.00262 71 O -0.00632 -0.05698 0.03958 72 Ti 0.00049 0.01811 -0.01008 73 Ti -0.03192 -0.04935 0.09188 74 Ti -0.00224 -0.01704 0.08660 75 O -0.01065 -0.06967 0.06792 76 H -0.04101 0.01004 0.08338 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O OTi OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196165 -0.004925 20.160130 ( 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 0.028059 0.003273 23.350984 ( 0.0000, 0.0000, 0.0000) 9 O 3.185439 -0.015906 22.722511 ( 0.0000, 0.0000, 0.0000) 10 O 1.254915 1.541468 21.392366 ( 0.0000, 0.0000, 0.0000) 11 O 5.135040 1.539017 21.396225 ( 0.0000, 0.0000, 0.0000) 12 O -0.005104 0.089043 25.913968 ( 0.0000, 0.0000, 0.0000) 13 O 4.440546 1.513595 24.604939 ( 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 3.196493 3.104918 20.160762 ( 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 0.004516 2.967868 23.318491 ( 0.0000, 0.0000, 0.0000) 23 O 3.195429 3.097316 22.748626 ( 0.0000, 0.0000, 0.0000) 24 O 1.230929 4.656864 21.411315 ( 0.0000, 0.0000, 0.0000) 25 O 5.162796 4.659536 21.411795 ( 0.0000, 0.0000, 0.0000) 26 O -0.166483 3.081937 25.909178 ( 0.0000, 0.0000, 0.0000) 27 O 4.464205 4.647823 24.670989 ( 0.0000, 0.0000, 0.0000) 28 O 1.934052 4.601885 24.745969 ( 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 3.194132 6.211446 20.176228 ( 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 0.009019 6.205103 23.391024 ( 0.0000, 0.0000, 0.0000) 38 O 3.194069 6.215995 22.541535 ( 0.0000, 0.0000, 0.0000) 39 O 1.227433 7.769287 21.405137 ( 0.0000, 0.0000, 0.0000) 40 O 5.163727 7.770778 21.410764 ( 0.0000, 0.0000, 0.0000) 41 O -0.000000 6.293450 25.950675 ( 0.0000, 0.0000, 0.0000) 42 O 4.428264 7.813322 24.744805 ( 0.0000, 0.0000, 0.0000) 43 O 1.970159 7.808552 24.758324 ( 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 -0.004924 0.006254 21.410498 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194941 1.545079 21.463149 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202784 -0.019027 24.947068 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005415 1.541437 24.586024 ( 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 -0.001748 3.097177 21.430177 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197981 4.642513 21.452959 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211445 3.121680 24.854051 ( 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 -0.001248 6.214306 21.417514 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192053 7.782544 21.455177 ( 0.0000, 0.0000, 0.0000) 68 O 3.212608 6.176678 26.813287 ( 0.0000, 0.0000, 0.0000) 69 O 3.357435 2.985551 26.527959 ( 0.0000, 0.0000, 0.0000) 70 O 3.193962 0.137209 26.616939 ( 0.0000, 0.0000, 0.0000) 71 O 1.958176 1.566787 24.670805 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197445 6.194435 25.172312 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003218 4.927121 24.783645 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004048 7.896006 24.932663 ( 0.0000, 0.0000, 0.0000) 75 O 0.607285 3.040240 27.137293 ( 0.0000, 0.0000, 0.0000) 76 H -0.113052 3.012040 27.801964 ( 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 19:28:35 -2.91 +inf -551.940610 3 1 iter: 2 19:29:36 -2.02 -2.37 -575.946002 3 1 iter: 3 19:30:37 -2.35 -1.43 -552.594509 3 1 iter: 4 19:31:38 -2.78 -2.19 -551.739193 4 1 iter: 5 19:32:39 -3.31 -2.93 -551.706862 3 1 iter: 6 19:33:39 -3.86 -3.16 -551.699924 3 1 iter: 7 19:34:40 -4.12 -3.39 -551.690809 3 1 iter: 8 19:35:41 -4.80 -3.60 -551.701368 3 1 iter: 9 19:36:41 -4.81 -3.27 -551.690853 2 1 iter: 10 19:37:42 -5.06 -3.74 -551.690572 2 1 iter: 11 19:38:43 -5.31 -3.85 -551.691212 2 1 iter: 12 19:39:44 -5.57 -3.97 -551.690283 2 1 iter: 13 19:40:45 -5.70 -3.87 -551.689896 3 1 iter: 14 19:41:45 -5.89 -3.96 -551.692497 3 1 iter: 15 19:42:46 -6.10 -3.85 -551.690686 2 1 iter: 16 19:43:47 -6.22 -4.30 -551.690522 2 1 iter: 17 19:44:47 -6.54 -4.41 -551.691224 2 1 iter: 18 19:45:48 -6.74 -4.20 -551.690646 2 1 iter: 19 19:46:49 -7.02 -4.41 -551.690684 2 1 iter: 20 19:47:50 -7.22 -4.49 -551.690970 2 1 iter: 21 19:48:50 -7.05 -4.46 -551.690892 2 1 iter: 22 19:49:51 -7.05 -4.55 -551.690621 2 1 iter: 23 19:50:51 -7.26 -4.74 -551.690834 2 1 iter: 24 19:51:52 -7.48 -4.69 -551.690658 2 1 Converged after 24 iterations. Dipole moment: (-52.621598, -58.918227, -0.312834) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +450.104561 Potential: -616.392103 External: +0.000000 XC: -410.640604 Entropy (-ST): -1.671775 Local: +26.073376 -------------------------- Free energy: -552.526545 Extrapolated: -551.690658 Dipole-layer corrected work functions: 5.685427, 6.634539 eV Fermi level: -6.15998 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.26276 0.49099 0 341 -6.19332 0.38839 0 342 -6.14944 0.31578 0 343 -6.11961 0.26695 1 340 -6.24593 0.46836 1 341 -6.20205 0.40242 1 342 -6.19291 0.38771 1 343 -6.15124 0.31877 No gap Forces in eV/Ang: 0 O -0.00398 0.00194 -0.34124 1 O -0.00014 -0.00150 0.48682 2 O -0.46141 0.00053 -0.66631 3 O 0.46427 0.00083 -0.66500 4 O -0.00145 -0.00357 0.02513 5 O 0.01057 0.00765 0.18979 6 O 0.01598 0.00238 -0.07738 7 O -0.01523 0.00350 -0.08352 8 O 0.04682 -0.00429 -0.01130 9 O -0.01402 0.04514 0.04421 10 O -0.00848 0.00068 -0.01328 11 O 0.01668 0.00798 -0.00681 12 O -0.00444 0.06116 0.06197 13 O -0.02186 0.00523 -0.02685 14 O 0.00640 -0.01910 -0.35133 15 O -0.00036 -0.00041 0.47620 16 O -0.45217 -0.00505 -0.66047 17 O 0.45295 -0.00432 -0.65952 18 O 0.01669 0.01282 0.01035 19 O -0.01538 -0.19889 0.27307 20 O -0.03392 -0.01677 -0.03897 21 O 0.03422 -0.02043 -0.04543 22 O 0.00585 0.09653 -0.01011 23 O -0.01380 -0.00225 0.01738 24 O 0.00755 0.01280 0.03280 25 O -0.00746 0.00405 0.01779 26 O 0.10277 0.01475 0.12861 27 O 0.00467 0.04564 0.01141 28 O -0.02252 0.05652 0.06386 29 O -0.00216 -0.02202 -0.39522 30 O 0.00170 0.00637 0.53286 31 O -0.45722 0.00632 -0.66079 32 O 0.45638 0.00700 -0.66048 33 O 0.00535 0.00387 0.00649 34 O -0.01227 -0.03061 0.31857 35 O -0.04543 0.00174 -0.02572 36 O 0.04410 0.00512 -0.03701 37 O 0.00108 0.04246 -0.08334 38 O -0.01549 -0.03371 -0.02937 39 O 0.00769 -0.02369 0.02448 40 O -0.01544 -0.01771 -0.00129 41 O -0.00275 0.01841 0.05072 42 O 0.00075 0.01612 -0.01500 43 O -0.00107 -0.00893 -0.03857 44 O 0.00009 0.01167 1.43241 45 O -0.00153 -0.00784 1.43653 46 O 0.00015 -0.00084 1.39583 47 Ru 0.00041 -0.00362 1.64877 48 Ru -0.00204 -0.00965 -2.40958 49 Ru -0.00366 0.05546 0.27026 50 Ru 0.00199 0.05652 -0.35072 51 Ru 0.01029 -0.02818 0.02631 52 Ru 0.01235 0.00640 0.02142 53 Ru -0.00637 0.00280 0.01442 54 Ru -0.00935 -0.02249 -0.01398 55 Ru -0.00194 0.00859 1.65178 56 Ru 0.00027 0.06760 -2.38444 57 Ru -0.00124 -0.06469 0.29071 58 Ru 0.00616 0.13710 -0.34462 59 Ru 0.00883 0.01857 -0.04054 60 Ru 0.00547 -0.00834 0.01850 61 Ru -0.02611 0.00355 0.07713 62 Ru 0.00033 0.00050 1.66478 63 Ru -0.00071 -0.05870 -2.38043 64 Ru -0.00695 -0.02246 0.28940 65 Ru 0.00744 -0.08224 -0.34554 66 Ru 0.00236 -0.00474 -0.03844 67 Ru 0.00020 0.00619 0.05212 68 O 0.02583 -0.00694 -0.00513 69 O 0.01508 0.05508 0.07987 70 O 0.02408 0.01756 0.00193 71 O -0.00386 -0.02718 0.04157 72 Ti 0.00191 0.01987 0.00622 73 Ti -0.02100 -0.06400 0.07486 74 Ti -0.00348 -0.02189 0.07465 75 O -0.06302 -0.05044 -0.05304 76 H -0.03828 0.01255 0.00939 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O OTi OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196225 -0.005384 20.161297 ( 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 0.031727 0.003681 23.351262 ( 0.0000, 0.0000, 0.0000) 9 O 3.183750 -0.014644 22.722520 ( 0.0000, 0.0000, 0.0000) 10 O 1.255169 1.541312 21.392669 ( 0.0000, 0.0000, 0.0000) 11 O 5.135550 1.539336 21.397473 ( 0.0000, 0.0000, 0.0000) 12 O -0.004956 0.091573 25.918394 ( 0.0000, 0.0000, 0.0000) 13 O 4.440737 1.513295 24.603135 ( 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 3.197303 3.104498 20.159960 ( 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 0.005844 2.971802 23.319724 ( 0.0000, 0.0000, 0.0000) 23 O 3.194794 3.096644 22.749510 ( 0.0000, 0.0000, 0.0000) 24 O 1.231368 4.656538 21.412226 ( 0.0000, 0.0000, 0.0000) 25 O 5.162848 4.658900 21.413242 ( 0.0000, 0.0000, 0.0000) 26 O -0.171450 3.083553 25.917689 ( 0.0000, 0.0000, 0.0000) 27 O 4.463983 4.650153 24.669701 ( 0.0000, 0.0000, 0.0000) 28 O 1.932397 4.602596 24.752675 ( 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 3.194330 6.210890 20.175803 ( 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 0.010098 6.204910 23.386227 ( 0.0000, 0.0000, 0.0000) 38 O 3.193218 6.213577 22.539138 ( 0.0000, 0.0000, 0.0000) 39 O 1.227229 7.768278 21.408732 ( 0.0000, 0.0000, 0.0000) 40 O 5.163717 7.770110 21.413898 ( 0.0000, 0.0000, 0.0000) 41 O 0.000123 6.298638 25.952548 ( 0.0000, 0.0000, 0.0000) 42 O 4.427644 7.814545 24.745228 ( 0.0000, 0.0000, 0.0000) 43 O 1.972036 7.808018 24.758175 ( 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 -0.004585 0.005638 21.411665 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195575 1.545714 21.463434 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202926 -0.018747 24.946443 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005073 1.543713 24.585993 ( 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 -0.000924 3.097307 21.430982 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198649 4.640683 21.452856 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210398 3.122448 24.856727 ( 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 -0.001003 6.213785 21.415471 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191621 7.781756 21.456702 ( 0.0000, 0.0000, 0.0000) 68 O 3.215586 6.175482 26.813051 ( 0.0000, 0.0000, 0.0000) 69 O 3.363478 2.985741 26.529996 ( 0.0000, 0.0000, 0.0000) 70 O 3.195793 0.138247 26.615795 ( 0.0000, 0.0000, 0.0000) 71 O 1.956781 1.567501 24.676113 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197487 6.194762 25.172421 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004872 4.930837 24.785382 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004486 7.901924 24.937861 ( 0.0000, 0.0000, 0.0000) 75 O 0.601188 3.034181 27.147704 ( 0.0000, 0.0000, 0.0000) 76 H -0.115117 3.011542 27.819426 ( 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 19:54:04 -2.76 +inf -551.718765 3 1 iter: 2 19:55:05 -3.28 -2.92 -552.228283 3 1 iter: 3 19:56:06 -3.43 -2.21 -551.847222 3 1 iter: 4 19:57:07 -4.04 -2.61 -551.697280 3 1 iter: 5 19:58:08 -4.78 -3.47 -551.696921 2 1 iter: 6 19:59:08 -4.97 -3.58 -551.693803 3 1 iter: 7 20:00:09 -5.32 -3.66 -551.694896 2 1 iter: 8 20:01:09 -5.27 -3.79 -551.694229 3 1 iter: 9 20:02:10 -5.22 -3.70 -551.692961 2 1 iter: 10 20:03:10 -5.57 -3.61 -551.694315 2 1 iter: 11 20:04:11 -5.88 -4.17 -551.693288 2 1 iter: 12 20:05:11 -6.10 -3.97 -551.694193 2 1 iter: 13 20:06:12 -6.36 -4.33 -551.694908 2 1 iter: 14 20:07:12 -6.82 -4.14 -551.694522 2 1 iter: 15 20:08:13 -7.16 -4.26 -551.694404 2 1 iter: 16 20:09:14 -6.89 -4.38 -551.694805 2 1 iter: 17 20:10:14 -6.75 -4.24 -551.694457 2 1 iter: 18 20:11:15 -7.07 -4.50 -551.694351 2 1 iter: 19 20:12:16 -7.29 -4.73 -551.694465 2 1 iter: 20 20:13:16 -7.17 -4.59 -551.693992 2 1 iter: 21 20:14:17 -7.60 -4.67 -551.694150 2 1 Converged after 21 iterations. Dipole moment: (-52.786115, -59.083660, -0.311521) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +449.548748 Potential: -615.960147 External: +0.000000 XC: -410.514052 Entropy (-ST): -1.671484 Local: +26.067044 -------------------------- Free energy: -552.529892 Extrapolated: -551.694150 Dipole-layer corrected work functions: 5.685794, 6.630921 eV Fermi level: -6.15836 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.26045 0.49010 0 341 -6.19065 0.38670 0 342 -6.14828 0.31655 0 343 -6.11829 0.26743 1 340 -6.24381 0.46768 1 341 -6.20169 0.40444 1 342 -6.19124 0.38765 1 343 -6.14931 0.31826 No gap Forces in eV/Ang: 0 O -0.00383 0.00264 -0.34204 1 O -0.00017 -0.00119 0.48836 2 O -0.46148 0.00059 -0.66702 3 O 0.46430 0.00078 -0.66578 4 O -0.00284 -0.00517 0.01958 5 O 0.01019 0.00211 0.20024 6 O 0.01599 0.00053 -0.07808 7 O -0.01499 0.00258 -0.08398 8 O 0.03281 0.01200 0.01614 9 O -0.00349 0.03416 0.04460 10 O -0.01077 0.00508 -0.01472 11 O 0.01878 0.00469 -0.00639 12 O 0.00131 0.04927 0.07311 13 O -0.03069 0.01212 -0.03067 14 O 0.00635 -0.02038 -0.35153 15 O -0.00070 -0.00059 0.47572 16 O -0.45196 -0.00488 -0.66121 17 O 0.45262 -0.00402 -0.66035 18 O 0.01233 0.01274 0.01304 19 O -0.01488 -0.19841 0.27595 20 O -0.03310 -0.01655 -0.04066 21 O 0.03384 -0.02079 -0.04607 22 O 0.00842 0.08230 0.00342 23 O -0.01552 0.00756 0.03050 24 O 0.00691 0.00580 0.00948 25 O -0.00390 -0.00113 -0.00589 26 O 0.08313 -0.00817 0.13246 27 O 0.00396 0.04182 0.01271 28 O -0.02619 0.03108 0.03964 29 O -0.00220 -0.02230 -0.39707 30 O 0.00168 0.00682 0.53390 31 O -0.45688 0.00603 -0.66141 32 O 0.45598 0.00672 -0.66108 33 O 0.00662 0.00782 0.00826 34 O -0.01254 -0.03050 0.31227 35 O -0.04582 0.00205 -0.02651 36 O 0.04485 0.00530 -0.03724 37 O -0.00252 0.00371 -0.02332 38 O -0.01452 -0.02317 -0.01016 39 O 0.00483 -0.01977 -0.02789 40 O -0.01839 -0.01482 -0.03386 41 O -0.00581 0.02056 0.04507 42 O 0.02423 0.01362 -0.02632 43 O -0.02308 0.00536 -0.03140 44 O 0.00007 0.01208 1.43322 45 O -0.00155 -0.00818 1.43830 46 O 0.00007 -0.00065 1.39697 47 Ru 0.00042 -0.00376 1.64772 48 Ru -0.00196 -0.01002 -2.41121 49 Ru -0.00373 0.05333 0.27785 50 Ru 0.00163 0.05679 -0.34784 51 Ru 0.01042 -0.02093 0.02303 52 Ru 0.00695 0.00112 0.02390 53 Ru -0.00512 -0.00235 0.01304 54 Ru -0.00718 -0.00328 0.02338 55 Ru -0.00200 0.00881 1.65063 56 Ru 0.00058 0.06831 -2.38734 57 Ru 0.00004 -0.06406 0.28136 58 Ru 0.00573 0.13183 -0.35137 59 Ru 0.00258 0.01570 -0.04000 60 Ru 0.00016 -0.00067 0.02136 61 Ru -0.01744 0.00289 0.06680 62 Ru 0.00038 0.00041 1.66341 63 Ru -0.00053 -0.05915 -2.38234 64 Ru -0.00671 -0.02430 0.28935 65 Ru 0.00726 -0.07635 -0.35135 66 Ru -0.00101 -0.00381 0.01860 67 Ru 0.00331 0.00756 0.03056 68 O 0.02004 -0.00709 0.01179 69 O 0.02017 0.05771 0.08283 70 O 0.03168 0.01850 0.02128 71 O -0.00283 0.00443 0.04446 72 Ti 0.00267 0.02027 0.00952 73 Ti -0.00873 -0.05867 0.04662 74 Ti -0.00114 -0.02514 0.06055 75 O -0.03449 -0.05976 -0.02482 76 H -0.02655 0.01626 -0.10423 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O OTi OTi O O O O Ru Ou O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196186 -0.005785 20.162593 ( 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 0.034893 0.004149 23.352015 ( 0.0000, 0.0000, 0.0000) 9 O 3.182577 -0.012970 22.723619 ( 0.0000, 0.0000, 0.0000) 10 O 1.255001 1.541207 21.392413 ( 0.0000, 0.0000, 0.0000) 11 O 5.136343 1.539572 21.397996 ( 0.0000, 0.0000, 0.0000) 12 O -0.004853 0.094943 25.923427 ( 0.0000, 0.0000, 0.0000) 13 O 4.440175 1.513217 24.601004 ( 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 3.198145 3.104595 20.159836 ( 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 0.006907 2.976361 23.320391 ( 0.0000, 0.0000, 0.0000) 23 O 3.194000 3.096351 22.750776 ( 0.0000, 0.0000, 0.0000) 24 O 1.231823 4.656565 21.413124 ( 0.0000, 0.0000, 0.0000) 25 O 5.162670 4.658539 21.413994 ( 0.0000, 0.0000, 0.0000) 26 O -0.174439 3.084718 25.925387 ( 0.0000, 0.0000, 0.0000) 27 O 4.464075 4.652783 24.669093 ( 0.0000, 0.0000, 0.0000) 28 O 1.930702 4.604132 24.757846 ( 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 3.194606 6.210689 20.175752 ( 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 0.010791 6.205336 23.381767 ( 0.0000, 0.0000, 0.0000) 38 O 3.192308 6.211420 22.537347 ( 0.0000, 0.0000, 0.0000) 39 O 1.227323 7.767017 21.410182 ( 0.0000, 0.0000, 0.0000) 40 O 5.163267 7.769201 21.414878 ( 0.0000, 0.0000, 0.0000) 41 O 0.000075 6.302391 25.954636 ( 0.0000, 0.0000, 0.0000) 42 O 4.427617 7.815547 24.744747 ( 0.0000, 0.0000, 0.0000) 43 O 1.972862 7.807632 24.757115 ( 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 -0.004111 0.004652 21.413152 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196179 1.546125 21.464228 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202919 -0.018625 24.946392 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004735 1.545186 24.586581 ( 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 -0.000316 3.097801 21.430289 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199094 4.639487 21.453363 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209343 3.122893 24.859891 ( 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 -0.000848 6.213314 21.414265 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191419 7.781438 21.458566 ( 0.0000, 0.0000, 0.0000) 68 O 3.217968 6.174646 26.813250 ( 0.0000, 0.0000, 0.0000) 69 O 3.368094 2.987146 26.533290 ( 0.0000, 0.0000, 0.0000) 70 O 3.197706 0.139424 26.615684 ( 0.0000, 0.0000, 0.0000) 71 O 1.956001 1.567748 24.680335 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197596 6.195387 25.172742 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006210 4.931356 24.788312 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004717 7.905257 24.942619 ( 0.0000, 0.0000, 0.0000) 75 O 0.598033 3.028785 27.156222 ( 0.0000, 0.0000, 0.0000) 76 H -0.117467 3.011548 27.828402 ( 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 20:16:29 -2.94 +inf -551.724627 3 1 iter: 2 20:17:30 -3.28 -2.83 -551.938021 3 1 iter: 3 20:18:31 -3.45 -2.40 -552.133495 3 1 iter: 4 20:19:31 -3.78 -2.33 -551.697349 3 1 iter: 5 20:20:32 -4.63 -3.51 -551.697097 2 1 iter: 6 20:21:33 -4.98 -3.73 -551.695383 2 1 iter: 7 20:22:34 -5.41 -3.70 -551.696735 2 1 iter: 8 20:23:35 -5.37 -3.87 -551.695271 2 1 iter: 9 20:24:36 -5.60 -3.85 -551.697191 2 1 iter: 10 20:25:37 -5.71 -3.75 -551.696373 2 1 iter: 11 20:26:37 -5.91 -4.20 -551.695516 3 1 iter: 12 20:27:38 -6.22 -4.23 -551.696105 2 1 iter: 13 20:28:39 -6.70 -4.45 -551.696476 2 1 iter: 14 20:29:40 -7.02 -4.26 -551.695992 2 1 iter: 15 20:30:41 -7.24 -4.55 -551.696122 2 1 iter: 16 20:31:42 -7.15 -4.53 -551.696214 2 1 iter: 17 20:32:43 -7.18 -4.59 -551.696020 2 1 iter: 18 20:33:44 -7.55 -4.74 -551.696049 2 1 Converged after 18 iterations. Dipole moment: (-52.920726, -59.300630, -0.310865) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +448.565339 Potential: -615.163201 External: +0.000000 XC: -410.328040 Entropy (-ST): -1.672149 Local: +26.065928 -------------------------- Free energy: -552.532123 Extrapolated: -551.696049 Dipole-layer corrected work functions: 5.685429, 6.628567 eV Fermi level: -6.15700 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.25880 0.48972 0 341 -6.18866 0.38567 0 342 -6.14707 0.31681 0 343 -6.11708 0.26768 1 340 -6.24168 0.46660 1 341 -6.20121 0.40584 1 342 -6.18985 0.38760 1 343 -6.14786 0.31812 No gap Forces in eV/Ang: 0 O -0.00375 0.00387 -0.34302 1 O -0.00011 -0.00048 0.49011 2 O -0.46186 0.00066 -0.66651 3 O 0.46466 0.00076 -0.66532 4 O -0.00314 -0.00479 0.00477 5 O 0.00999 -0.00310 0.21592 6 O 0.01523 -0.00095 -0.07719 7 O -0.01406 0.00225 -0.08269 8 O 0.00097 0.02854 0.04380 9 O 0.01143 0.01110 0.03981 10 O -0.00710 0.01115 -0.01043 11 O 0.01945 -0.00072 -0.00279 12 O -0.00039 0.01115 0.04086 13 O -0.02971 0.02925 -0.02357 14 O 0.00650 -0.02266 -0.35184 15 O -0.00116 -0.00100 0.47624 16 O -0.45203 -0.00508 -0.66088 17 O 0.45256 -0.00413 -0.66010 18 O 0.00248 0.00570 0.00979 19 O -0.01364 -0.19554 0.27136 20 O -0.03258 -0.01619 -0.04133 21 O 0.03377 -0.02113 -0.04510 22 O 0.00641 0.02544 0.02763 23 O -0.01387 0.01960 0.04273 24 O 0.00643 -0.00479 -0.01770 25 O 0.00245 -0.00583 -0.02616 26 O 0.09959 -0.02352 0.11007 27 O -0.01016 0.01175 0.01945 28 O -0.01956 -0.01456 0.00579 29 O -0.00220 -0.02213 -0.39728 30 O 0.00160 0.00711 0.53649 31 O -0.45685 0.00606 -0.66098 32 O 0.45589 0.00678 -0.66062 33 O 0.00617 0.01092 0.01129 34 O -0.01251 -0.03267 0.30665 35 O -0.04598 0.00260 -0.02624 36 O 0.04527 0.00557 -0.03629 37 O -0.00265 -0.03240 0.10351 38 O -0.01208 -0.00032 0.02311 39 O 0.00553 -0.00658 -0.05654 40 O -0.01379 -0.00361 -0.04189 41 O -0.00782 -0.00983 0.00930 42 O 0.04347 0.00640 -0.02921 43 O -0.04174 0.01956 -0.01569 44 O 0.00004 0.01293 1.43393 45 O -0.00156 -0.00910 1.43941 46 O -0.00005 -0.00051 1.39803 47 Ru 0.00042 -0.00321 1.64901 48 Ru -0.00193 -0.00996 -2.40869 49 Ru -0.00414 0.05122 0.29155 50 Ru 0.00153 0.05422 -0.34564 51 Ru 0.00324 -0.00743 0.00328 52 Ru 0.00180 0.00204 0.02099 53 Ru -0.00571 0.00377 0.01873 54 Ru -0.00981 0.02975 0.03780 55 Ru -0.00204 0.00822 1.65186 56 Ru 0.00091 0.06770 -2.38498 57 Ru 0.00100 -0.06345 0.27958 58 Ru 0.00524 0.13109 -0.35664 59 Ru -0.00024 0.00332 -0.01959 60 Ru -0.00492 -0.00492 0.01206 61 Ru -0.00458 0.00563 0.06652 62 Ru 0.00045 0.00038 1.66427 63 Ru -0.00036 -0.05879 -2.37960 64 Ru -0.00640 -0.02459 0.29351 65 Ru 0.00701 -0.07234 -0.35246 66 Ru -0.00665 -0.00222 0.04039 67 Ru 0.00457 0.00854 0.00147 68 O 0.00584 -0.00106 0.01696 69 O 0.00164 0.05100 0.03880 70 O 0.03337 0.01091 0.02113 71 O -0.00130 0.04342 0.03297 72 Ti 0.00313 0.01874 0.01702 73 Ti 0.00364 -0.01005 -0.00286 74 Ti -0.00041 -0.00039 0.03581 75 O -0.02976 -0.09537 -0.08344 76 H -0.05044 0.01632 -0.10934 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O OTi OTi O O O ORu Ou O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196110 -0.005938 20.163130 ( 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 0.035527 0.005024 23.352517 ( 0.0000, 0.0000, 0.0000) 9 O 3.182581 -0.011853 22.725345 ( 0.0000, 0.0000, 0.0000) 10 O 1.254768 1.541500 21.391945 ( 0.0000, 0.0000, 0.0000) 11 O 5.136931 1.539822 21.397758 ( 0.0000, 0.0000, 0.0000) 12 O -0.004893 0.096084 25.924783 ( 0.0000, 0.0000, 0.0000) 13 O 4.439139 1.514154 24.600596 ( 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 3.198490 3.105011 20.160234 ( 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 0.007059 2.978678 23.320871 ( 0.0000, 0.0000, 0.0000) 23 O 3.193519 3.096715 22.751752 ( 0.0000, 0.0000, 0.0000) 24 O 1.232008 4.656798 21.413624 ( 0.0000, 0.0000, 0.0000) 25 O 5.162591 4.658564 21.414065 ( 0.0000, 0.0000, 0.0000) 26 O -0.172800 3.084237 25.925712 ( 0.0000, 0.0000, 0.0000) 27 O 4.463903 4.653760 24.669929 ( 0.0000, 0.0000, 0.0000) 28 O 1.929890 4.605068 24.758869 ( 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 3.194826 6.210996 20.176084 ( 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 0.010692 6.205597 23.382427 ( 0.0000, 0.0000, 0.0000) 38 O 3.191831 6.210874 22.537263 ( 0.0000, 0.0000, 0.0000) 39 O 1.227529 7.766548 21.409872 ( 0.0000, 0.0000, 0.0000) 40 O 5.162798 7.768890 21.414383 ( 0.0000, 0.0000, 0.0000) 41 O -0.000127 6.301936 25.955863 ( 0.0000, 0.0000, 0.0000) 42 O 4.428446 7.816021 24.744104 ( 0.0000, 0.0000, 0.0000) 43 O 1.972042 7.807854 24.756133 ( 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 -0.003866 0.004228 21.413850 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196437 1.546289 21.465020 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202621 -0.018346 24.946745 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004237 1.544862 24.586901 ( 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 -0.000152 3.098171 21.429302 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199110 4.639272 21.453937 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208713 3.123074 24.862555 ( 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 -0.000928 6.213261 21.414659 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191502 7.781827 21.459523 ( 0.0000, 0.0000, 0.0000) 68 O 3.218398 6.174451 26.813428 ( 0.0000, 0.0000, 0.0000) 69 O 3.367497 2.989284 26.535930 ( 0.0000, 0.0000, 0.0000) 70 O 3.198679 0.139881 26.616225 ( 0.0000, 0.0000, 0.0000) 71 O 1.955878 1.568164 24.681831 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197659 6.196251 25.172940 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006554 4.929248 24.790024 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004640 7.903537 24.944041 ( 0.0000, 0.0000, 0.0000) 75 O 0.599288 3.026089 27.154077 ( 0.0000, 0.0000, 0.0000) 76 H -0.117709 3.012266 27.823949 ( 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 20:35:57 -3.52 +inf -551.702226 3 1 iter: 2 20:36:58 -3.27 -3.01 -552.921734 3 1 iter: 3 20:37:59 -3.42 -2.10 -551.718584 3 1 iter: 4 20:38:59 -4.03 -2.91 -551.698889 3 1 iter: 5 20:40:00 -4.92 -3.65 -551.697966 3 1 iter: 6 20:41:01 -5.32 -3.98 -551.697208 2 1 iter: 7 20:42:01 -5.71 -3.95 -551.698462 2 1 iter: 8 20:43:02 -5.84 -4.01 -551.697317 2 1 iter: 9 20:44:03 -6.10 -4.11 -551.698483 2 1 iter: 10 20:45:04 -6.31 -4.09 -551.698022 2 1 iter: 11 20:46:05 -6.48 -4.16 -551.698050 2 1 iter: 12 20:47:05 -6.39 -4.29 -551.697284 2 1 iter: 13 20:48:06 -6.82 -4.34 -551.697888 2 1 iter: 14 20:49:06 -7.01 -4.53 -551.697552 2 1 iter: 15 20:50:07 -7.55 -4.69 -551.697665 2 1 Converged after 15 iterations. Dipole moment: (-52.961538, -59.498211, -0.310657) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +448.191648 Potential: -614.866200 External: +0.000000 XC: -410.263358 Entropy (-ST): -1.673275 Local: +26.076884 -------------------------- Free energy: -552.534302 Extrapolated: -551.697665 Dipole-layer corrected work functions: 5.685203, 6.627709 eV Fermi level: -6.15646 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.25804 0.48944 0 341 -6.18796 0.38542 0 342 -6.14663 0.31697 0 343 -6.11685 0.26817 1 340 -6.24088 0.46623 1 341 -6.20111 0.40654 1 342 -6.18940 0.38775 1 343 -6.14726 0.31802 No gap Forces in eV/Ang: 0 O -0.00379 0.00376 -0.34261 1 O 0.00001 -0.00043 0.49188 2 O -0.46210 0.00066 -0.66591 3 O 0.46491 0.00076 -0.66476 4 O -0.00238 -0.00057 0.00287 5 O 0.01053 -0.00410 0.21731 6 O 0.01446 -0.00103 -0.07581 7 O -0.01331 0.00270 -0.08096 8 O -0.00048 0.02450 0.03651 9 O 0.01149 0.00393 0.03311 10 O -0.00213 0.01130 -0.00377 11 O 0.01325 -0.00258 0.00523 12 O -0.00451 -0.02238 0.02208 13 O -0.01774 0.03073 -0.01643 14 O 0.00654 -0.02274 -0.35099 15 O -0.00134 -0.00081 0.47756 16 O -0.45225 -0.00506 -0.66029 17 O 0.45273 -0.00411 -0.65957 18 O -0.00013 0.00072 0.00385 19 O -0.01267 -0.19125 0.26344 20 O -0.03308 -0.01576 -0.04129 21 O 0.03438 -0.02095 -0.04391 22 O 0.00828 0.00505 0.02880 23 O -0.01029 0.02465 0.03757 24 O 0.00148 -0.00833 -0.02316 25 O 0.00323 -0.00611 -0.02417 26 O 0.06065 -0.01728 0.03748 27 O -0.01928 0.00699 0.02586 28 O -0.00814 -0.02436 0.01489 29 O -0.00204 -0.02171 -0.39727 30 O 0.00153 0.00708 0.53784 31 O -0.45700 0.00597 -0.66048 32 O 0.45602 0.00670 -0.66008 33 O 0.00547 0.00879 0.00916 34 O -0.01229 -0.03448 0.31038 35 O -0.04600 0.00276 -0.02673 36 O 0.04536 0.00539 -0.03639 37 O -0.00443 -0.04483 0.09454 38 O -0.00980 0.00550 0.02372 39 O 0.00265 -0.00197 -0.04236 40 O -0.00473 -0.00008 -0.02711 41 O -0.00631 -0.01082 0.00787 42 O 0.02681 0.01189 -0.02086 43 O -0.02820 0.02291 -0.00497 44 O 0.00003 0.01292 1.43419 45 O -0.00151 -0.00928 1.43923 46 O -0.00013 -0.00045 1.39823 47 Ru 0.00042 -0.00332 1.64993 48 Ru -0.00198 -0.00949 -2.40739 49 Ru -0.00465 0.05077 0.29672 50 Ru 0.00167 0.05145 -0.34509 51 Ru 0.00133 -0.00012 -0.00407 52 Ru -0.00001 0.00257 0.02100 53 Ru -0.00173 -0.00051 0.01636 54 Ru -0.00628 0.03326 0.01914 55 Ru -0.00204 0.00812 1.65299 56 Ru 0.00107 0.06743 -2.38358 57 Ru 0.00151 -0.06324 0.28415 58 Ru 0.00504 0.13147 -0.35658 59 Ru -0.00058 -0.00392 0.00365 60 Ru -0.00390 0.00109 0.01237 61 Ru 0.00164 0.01170 0.03138 62 Ru 0.00047 0.00050 1.66527 63 Ru -0.00024 -0.05909 -2.37848 64 Ru -0.00614 -0.02358 0.29959 65 Ru 0.00682 -0.07136 -0.35112 66 Ru -0.00494 -0.00085 0.05420 67 Ru 0.00079 0.00449 -0.00521 68 O 0.00777 0.00143 0.01526 69 O 0.00442 0.04486 0.04170 70 O 0.03699 0.00642 0.01496 71 O -0.01093 0.05388 0.03989 72 Ti 0.00156 0.01851 0.01600 73 Ti 0.00221 0.01774 -0.03325 74 Ti -0.00098 0.03268 0.05142 75 O 0.01753 -0.09601 -0.02177 76 H -0.05021 0.01541 -0.07729 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O OTi OTi O O O O ORu Ru O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195914 -0.006493 20.164960 ( 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 0.038631 0.008353 23.354716 ( 0.0000, 0.0000, 0.0000) 9 O 3.182118 -0.008623 22.730223 ( 0.0000, 0.0000, 0.0000) 10 O 1.254424 1.542491 21.391002 ( 0.0000, 0.0000, 0.0000) 11 O 5.138746 1.540544 21.398074 ( 0.0000, 0.0000, 0.0000) 12 O -0.005030 0.098800 25.930113 ( 0.0000, 0.0000, 0.0000) 13 O 4.436385 1.517298 24.598803 ( 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 3.199632 3.105747 20.160792 ( 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 0.008299 2.985881 23.323576 ( 0.0000, 0.0000, 0.0000) 23 O 3.191880 3.098013 22.755351 ( 0.0000, 0.0000, 0.0000) 24 O 1.232582 4.656902 21.414566 ( 0.0000, 0.0000, 0.0000) 25 O 5.162568 4.658129 21.414365 ( 0.0000, 0.0000, 0.0000) 26 O -0.169948 3.083189 25.930111 ( 0.0000, 0.0000, 0.0000) 27 O 4.462715 4.657217 24.672161 ( 0.0000, 0.0000, 0.0000) 28 O 1.927076 4.606733 24.764915 ( 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 3.195581 6.211682 20.176853 ( 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 0.010770 6.204548 23.384575 ( 0.0000, 0.0000, 0.0000) 38 O 3.190098 6.208713 22.536556 ( 0.0000, 0.0000, 0.0000) 39 O 1.227851 7.765090 21.410084 ( 0.0000, 0.0000, 0.0000) 40 O 5.161755 7.767993 21.414379 ( 0.0000, 0.0000, 0.0000) 41 O -0.000696 6.302832 25.959966 ( 0.0000, 0.0000, 0.0000) 42 O 4.430736 7.818185 24.742489 ( 0.0000, 0.0000, 0.0000) 43 O 1.970313 7.808871 24.753890 ( 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 -0.003120 0.003215 21.415952 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197299 1.547043 21.467551 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201977 -0.017527 24.947530 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002715 1.545919 24.588093 ( 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 0.000600 3.098867 21.427963 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199368 4.638050 21.455550 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206841 3.124294 24.870423 ( 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 -0.001107 6.212919 21.416714 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191467 7.782451 21.462129 ( 0.0000, 0.0000, 0.0000) 68 O 3.221010 6.173420 26.814097 ( 0.0000, 0.0000, 0.0000) 69 O 3.368619 2.995566 26.544518 ( 0.0000, 0.0000, 0.0000) 70 O 3.202866 0.141512 26.617299 ( 0.0000, 0.0000, 0.0000) 71 O 1.954481 1.571329 24.689239 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197824 6.199009 25.173763 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008087 4.926496 24.793685 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004653 7.902934 24.951059 ( 0.0000, 0.0000, 0.0000) 75 O 0.600499 3.014283 27.152553 ( 0.0000, 0.0000, 0.0000) 76 H -0.119719 3.014239 27.818548 ( 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 20:52:19 -2.60 +inf -551.844591 3 1 iter: 2 20:53:20 -2.18 -2.46 -567.504828 3 1 iter: 3 20:54:21 -2.44 -1.52 -552.004279 3 1 iter: 4 20:55:21 -2.97 -2.45 -551.721914 3 1 iter: 5 20:56:22 -3.47 -3.16 -551.710859 3 1 iter: 6 20:57:23 -4.07 -3.21 -551.705457 3 1 iter: 7 20:58:24 -4.41 -3.48 -551.700860 3 1 iter: 8 20:59:24 -4.78 -3.59 -551.700462 3 1 iter: 9 21:00:25 -4.92 -3.67 -551.702249 3 1 iter: 10 21:01:26 -5.25 -3.63 -551.699142 2 1 iter: 11 21:02:27 -5.51 -3.75 -551.701139 2 1 iter: 12 21:03:27 -5.63 -3.72 -551.701142 3 1 iter: 13 21:04:28 -5.62 -3.85 -551.700211 3 1 iter: 14 21:05:28 -5.67 -3.92 -551.698605 2 1 iter: 15 21:06:29 -6.08 -3.81 -551.699392 2 1 iter: 16 21:07:29 -6.55 -4.24 -551.699273 2 1 iter: 17 21:08:30 -6.78 -4.19 -551.699605 2 1 iter: 18 21:09:30 -6.65 -4.43 -551.700152 2 1 iter: 19 21:10:31 -7.09 -4.43 -551.699718 2 1 iter: 20 21:11:31 -7.26 -4.59 -551.699510 2 1 iter: 21 21:12:32 -7.16 -4.40 -551.699997 2 1 iter: 22 21:13:32 -7.29 -4.61 -551.699932 2 1 iter: 23 21:14:33 -7.45 -4.77 -551.699797 2 1 Converged after 23 iterations. Dipole moment: (-53.135844, -60.087920, -0.309896) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +446.964362 Potential: -613.840932 External: +0.000000 XC: -410.061319 Entropy (-ST): -1.675605 Local: +26.075895 -------------------------- Free energy: -552.537599 Extrapolated: -551.699797 Dipole-layer corrected work functions: 5.685404, 6.625602 eV Fermi level: -6.15550 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.25643 0.48859 0 341 -6.18648 0.38456 0 342 -6.14624 0.31790 0 343 -6.11668 0.26943 1 340 -6.23977 0.46602 1 341 -6.20148 0.40864 1 342 -6.18842 0.38771 1 343 -6.14605 0.31759 No gap Forces in eV/Ang: 0 O -0.00377 0.00358 -0.34301 1 O 0.00021 -0.00030 0.49554 2 O -0.46189 0.00071 -0.66640 3 O 0.46477 0.00074 -0.66539 4 O -0.00005 0.00552 -0.00998 5 O 0.01117 -0.00570 0.23175 6 O 0.01446 -0.00208 -0.07414 7 O -0.01298 0.00224 -0.07929 8 O -0.02232 0.01549 0.02295 9 O 0.01031 -0.02298 -0.00687 10 O 0.00641 0.00832 0.00896 11 O -0.00254 -0.00813 0.01541 12 O -0.01306 -0.05347 -0.00478 13 O 0.00286 0.03389 0.00191 14 O 0.00648 -0.02262 -0.35242 15 O -0.00193 -0.00043 0.47972 16 O -0.45209 -0.00498 -0.66080 17 O 0.45240 -0.00395 -0.66023 18 O -0.00929 -0.01417 -0.00185 19 O -0.01235 -0.18503 0.25628 20 O -0.03294 -0.01461 -0.04133 21 O 0.03515 -0.02012 -0.04233 22 O 0.01450 -0.04478 0.03027 23 O -0.00325 0.03211 0.02288 24 O -0.00685 -0.01111 -0.02941 25 O 0.00523 -0.00589 -0.02047 26 O 0.01538 -0.00418 -0.08608 27 O -0.03694 -0.03062 0.03466 28 O 0.01785 -0.05265 0.01336 29 O -0.00186 -0.02094 -0.39805 30 O 0.00119 0.00677 0.54043 31 O -0.45664 0.00563 -0.66109 32 O 0.45555 0.00640 -0.66065 33 O 0.00341 0.00651 0.01283 34 O -0.01316 -0.03581 0.32584 35 O -0.04575 0.00311 -0.02691 36 O 0.04557 0.00531 -0.03578 37 O -0.00893 -0.05199 0.09076 38 O -0.00367 0.02648 0.04414 39 O -0.00224 0.01004 -0.02511 40 O 0.01603 0.00879 -0.00273 41 O -0.00561 -0.03142 -0.01265 42 O -0.01401 -0.00498 -0.00577 43 O 0.00390 0.02582 0.01994 44 O 0.00001 0.01263 1.43496 45 O -0.00144 -0.00947 1.43983 46 O -0.00029 -0.00031 1.39915 47 Ru 0.00043 -0.00381 1.64872 48 Ru -0.00212 -0.00847 -2.40632 49 Ru -0.00582 0.04701 0.31324 50 Ru 0.00104 0.04467 -0.33844 51 Ru -0.00386 0.01769 -0.01767 52 Ru -0.00341 0.01343 0.02166 53 Ru 0.00075 0.02137 0.00112 54 Ru 0.01575 0.04777 0.01976 55 Ru -0.00205 0.00842 1.65215 56 Ru 0.00152 0.06722 -2.38339 57 Ru 0.00414 -0.06101 0.28763 58 Ru 0.00347 0.13527 -0.35391 59 Ru -0.00144 -0.01879 0.03496 60 Ru -0.00698 0.00736 0.00723 61 Ru 0.00082 0.02130 0.01959 62 Ru 0.00059 0.00047 1.66437 63 Ru 0.00012 -0.06002 -2.37829 64 Ru -0.00432 -0.01992 0.31180 65 Ru 0.00601 -0.07168 -0.34376 66 Ru -0.00180 -0.00401 0.05239 67 Ru -0.00313 -0.01126 -0.03428 68 O 0.00004 0.01200 0.01775 69 O -0.00981 -0.00030 -0.01603 70 O 0.04582 -0.00083 0.01034 71 O -0.00971 0.06051 0.01545 72 Ti 0.00065 0.00446 0.01440 73 Ti 0.01365 0.06986 -0.06854 74 Ti -0.00372 0.06342 0.02275 75 O 0.01595 -0.06609 0.07124 76 H -0.02016 0.01099 -0.01322 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O OTi OTi O O O O ORu Ru O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195894 -0.006603 20.165041 ( 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 0.038958 0.010039 23.356000 ( 0.0000, 0.0000, 0.0000) 9 O 3.182108 -0.008647 22.730579 ( 0.0000, 0.0000, 0.0000) 10 O 1.254611 1.542795 21.391106 ( 0.0000, 0.0000, 0.0000) 11 O 5.138931 1.540538 21.398597 ( 0.0000, 0.0000, 0.0000) 12 O -0.005096 0.098846 25.931303 ( 0.0000, 0.0000, 0.0000) 13 O 4.435928 1.518522 24.598620 ( 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 3.199664 3.105490 20.160684 ( 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 0.008953 2.986285 23.325045 ( 0.0000, 0.0000, 0.0000) 23 O 3.191534 3.098658 22.756404 ( 0.0000, 0.0000, 0.0000) 24 O 1.232622 4.656529 21.414004 ( 0.0000, 0.0000, 0.0000) 25 O 5.162730 4.657758 21.413974 ( 0.0000, 0.0000, 0.0000) 26 O -0.170014 3.082768 25.931614 ( 0.0000, 0.0000, 0.0000) 27 O 4.461986 4.657259 24.672688 ( 0.0000, 0.0000, 0.0000) 28 O 1.926627 4.605670 24.766532 ( 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 3.195765 6.211823 20.177065 ( 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 0.010760 6.202979 23.387100 ( 0.0000, 0.0000, 0.0000) 38 O 3.189735 6.208674 22.537015 ( 0.0000, 0.0000, 0.0000) 39 O 1.227696 7.765120 21.409885 ( 0.0000, 0.0000, 0.0000) 40 O 5.161953 7.768113 21.414652 ( 0.0000, 0.0000, 0.0000) 41 O -0.000859 6.303079 25.960324 ( 0.0000, 0.0000, 0.0000) 42 O 4.431228 7.818536 24.742282 ( 0.0000, 0.0000, 0.0000) 43 O 1.969999 7.809545 24.754167 ( 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 -0.003074 0.003527 21.416262 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197366 1.547380 21.468157 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201971 -0.016912 24.947495 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002664 1.547534 24.589582 ( 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 0.000751 3.098580 21.428692 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199321 4.637759 21.455727 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206602 3.124844 24.872013 ( 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 -0.001169 6.212716 21.418296 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191409 7.782186 21.461676 ( 0.0000, 0.0000, 0.0000) 68 O 3.221669 6.173245 26.814528 ( 0.0000, 0.0000, 0.0000) 69 O 3.369155 2.996182 26.545463 ( 0.0000, 0.0000, 0.0000) 70 O 3.204409 0.141803 26.617511 ( 0.0000, 0.0000, 0.0000) 71 O 1.954131 1.573473 24.691317 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197860 6.199457 25.174159 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008161 4.927425 24.793421 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004715 7.904437 24.952335 ( 0.0000, 0.0000, 0.0000) 75 O 0.599606 3.010523 27.152871 ( 0.0000, 0.0000, 0.0000) 76 H -0.120102 3.014643 27.818656 ( 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 21:16:45 -3.65 +inf -551.704756 3 1 iter: 2 21:17:46 -4.31 -3.54 -551.699845 3 1 iter: 3 21:18:47 -4.74 -3.35 -551.714435 3 1 iter: 4 21:19:47 -5.23 -3.18 -551.700014 2 1 iter: 5 21:20:48 -5.69 -3.78 -551.700339 2 1 iter: 6 21:21:49 -5.79 -3.98 -551.700754 2 1 iter: 7 21:22:49 -5.91 -4.21 -551.701094 2 1 iter: 8 21:23:50 -6.34 -4.30 -551.701053 2 1 iter: 9 21:24:51 -6.36 -4.33 -551.701917 2 1 iter: 10 21:25:51 -6.27 -4.12 -551.699682 2 1 iter: 11 21:26:52 -6.26 -3.66 -551.700906 2 1 iter: 12 21:27:53 -6.66 -4.55 -551.701115 2 1 iter: 13 21:28:53 -7.22 -4.80 -551.700954 2 1 iter: 14 21:29:54 -7.45 -4.76 -551.701098 2 1 Converged after 14 iterations. Dipole moment: (-53.176625, -60.261423, -0.309640) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +446.967195 Potential: -613.841370 External: +0.000000 XC: -410.065880 Entropy (-ST): -1.675541 Local: +26.076727 -------------------------- Free energy: -552.538869 Extrapolated: -551.701098 Dipole-layer corrected work functions: 5.685188, 6.624608 eV Fermi level: -6.15490 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.25594 0.48873 0 341 -6.18585 0.38451 0 342 -6.14572 0.31805 0 343 -6.11604 0.26938 1 340 -6.23954 0.46654 1 341 -6.20069 0.40835 1 342 -6.18784 0.38774 1 343 -6.14546 0.31761 No gap Forces in eV/Ang: 0 O -0.00380 0.00279 -0.34341 1 O 0.00021 -0.00067 0.49536 2 O -0.46163 0.00053 -0.66598 3 O 0.46454 0.00057 -0.66496 4 O 0.00079 0.00875 -0.00181 5 O 0.01123 -0.00486 0.23345 6 O 0.01444 -0.00283 -0.07388 7 O -0.01300 0.00168 -0.07915 8 O -0.01988 0.01221 0.00739 9 O 0.00674 -0.01750 -0.01158 10 O 0.00804 0.00417 0.01246 11 O -0.00989 -0.00434 0.01871 12 O -0.01564 -0.03291 0.00465 13 O 0.01160 0.03443 0.00604 14 O 0.00657 -0.02185 -0.35239 15 O -0.00191 -0.00070 0.48019 16 O -0.45206 -0.00505 -0.66039 17 O 0.45236 -0.00401 -0.65982 18 O -0.00795 -0.00961 0.00082 19 O -0.01267 -0.18622 0.26270 20 O -0.03334 -0.01425 -0.04128 21 O 0.03551 -0.01970 -0.04180 22 O 0.00552 -0.02738 0.01366 23 O -0.00182 0.02889 0.00785 24 O -0.00833 -0.00416 -0.01642 25 O 0.00047 -0.00210 -0.00709 26 O -0.00300 -0.00087 -0.10984 27 O -0.02912 -0.02299 0.03757 28 O 0.02102 -0.03090 0.02066 29 O -0.00174 -0.02083 -0.39836 30 O 0.00111 0.00706 0.53978 31 O -0.45660 0.00585 -0.66057 32 O 0.45547 0.00662 -0.66010 33 O 0.00351 0.00133 0.01077 34 O -0.01353 -0.03510 0.33698 35 O -0.04558 0.00337 -0.02746 36 O 0.04551 0.00523 -0.03614 37 O -0.00643 -0.02944 0.03911 38 O -0.00249 0.02195 0.03486 39 O -0.00550 0.00794 -0.00950 40 O 0.01578 0.00543 0.00746 41 O -0.00336 -0.02367 -0.00205 42 O -0.02607 -0.00280 -0.00362 43 O 0.01331 0.02103 0.01927 44 O -0.00003 0.01245 1.43501 45 O -0.00144 -0.00965 1.44043 46 O -0.00032 -0.00002 1.39956 47 Ru 0.00044 -0.00395 1.64855 48 Ru -0.00214 -0.00902 -2.40639 49 Ru -0.00589 0.04920 0.31352 50 Ru 0.00094 0.04491 -0.33503 51 Ru -0.00158 0.01234 -0.00634 52 Ru -0.00067 0.01178 0.01944 53 Ru 0.00158 0.01890 0.00466 54 Ru 0.00889 0.01587 0.01059 55 Ru -0.00206 0.00824 1.65188 56 Ru 0.00156 0.06745 -2.38287 57 Ru 0.00410 -0.06142 0.28783 58 Ru 0.00351 0.13585 -0.34789 59 Ru -0.00311 -0.01611 0.03306 60 Ru -0.00368 0.00888 0.01147 61 Ru 0.00921 0.01988 0.00121 62 Ru 0.00058 0.00078 1.66433 63 Ru 0.00023 -0.05952 -2.37764 64 Ru -0.00398 -0.02081 0.31297 65 Ru 0.00602 -0.07307 -0.33832 66 Ru 0.00091 -0.00113 0.03042 67 Ru -0.00163 -0.00655 -0.01757 68 O -0.00103 0.01399 0.01439 69 O -0.00473 -0.00101 0.00700 70 O 0.04807 -0.00138 0.00095 71 O -0.00691 0.02862 0.00988 72 Ti -0.00434 0.00664 0.01532 73 Ti 0.00456 0.04904 -0.03861 74 Ti -0.00544 0.04236 0.01421 75 O 0.04625 -0.03173 0.08288 76 H -0.03538 0.01208 0.00736 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O OTi OTi O O O O ORu Ru O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195881 -0.006410 20.165168 ( 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 0.038593 0.011021 23.356669 ( 0.0000, 0.0000, 0.0000) 9 O 3.182378 -0.008803 22.731144 ( 0.0000, 0.0000, 0.0000) 10 O 1.254846 1.543294 21.391419 ( 0.0000, 0.0000, 0.0000) 11 O 5.138995 1.540532 21.399387 ( 0.0000, 0.0000, 0.0000) 12 O -0.005710 0.097349 25.932013 ( 0.0000, 0.0000, 0.0000) 13 O 4.435715 1.520557 24.598607 ( 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 3.199521 3.105203 20.160791 ( 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 0.009406 2.986342 23.326332 ( 0.0000, 0.0000, 0.0000) 23 O 3.191144 3.100115 22.757592 ( 0.0000, 0.0000, 0.0000) 24 O 1.232419 4.656285 21.413364 ( 0.0000, 0.0000, 0.0000) 25 O 5.162881 4.657532 21.413634 ( 0.0000, 0.0000, 0.0000) 26 O -0.167016 3.082232 25.929573 ( 0.0000, 0.0000, 0.0000) 27 O 4.460435 4.656804 24.674682 ( 0.0000, 0.0000, 0.0000) 28 O 1.926904 4.604341 24.768249 ( 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 3.196052 6.212102 20.177670 ( 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 0.010460 6.201117 23.390351 ( 0.0000, 0.0000, 0.0000) 38 O 3.189314 6.209255 22.538466 ( 0.0000, 0.0000, 0.0000) 39 O 1.227537 7.765262 21.409342 ( 0.0000, 0.0000, 0.0000) 40 O 5.162310 7.768256 21.414864 ( 0.0000, 0.0000, 0.0000) 41 O -0.001145 6.302165 25.961013 ( 0.0000, 0.0000, 0.0000) 42 O 4.430968 7.818822 24.741825 ( 0.0000, 0.0000, 0.0000) 43 O 1.969902 7.810727 24.754595 ( 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 -0.003027 0.003905 21.416053 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197453 1.548016 21.469401 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201833 -0.015990 24.947782 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002740 1.548439 24.590097 ( 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 0.000751 3.098050 21.429811 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199167 4.637849 21.456406 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206501 3.125941 24.873994 ( 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 -0.001233 6.212641 21.420237 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191348 7.782070 21.461222 ( 0.0000, 0.0000, 0.0000) 68 O 3.222045 6.173536 26.815238 ( 0.0000, 0.0000, 0.0000) 69 O 3.368875 2.997490 26.547041 ( 0.0000, 0.0000, 0.0000) 70 O 3.207037 0.142012 26.617832 ( 0.0000, 0.0000, 0.0000) 71 O 1.953442 1.575621 24.693159 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197759 6.200274 25.174881 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008076 4.929499 24.791651 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004530 7.905863 24.954214 ( 0.0000, 0.0000, 0.0000) 75 O 0.599493 3.006902 27.153127 ( 0.0000, 0.0000, 0.0000) 76 H -0.121548 3.015538 27.817239 ( 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 21:32:06 -3.42 +inf -551.719640 3 1 iter: 2 21:33:07 -3.10 -2.89 -553.725054 3 1 iter: 3 21:34:08 -3.28 -1.98 -551.706857 3 1 iter: 4 21:35:09 -4.13 -3.20 -551.705644 3 1 iter: 5 21:36:09 -4.69 -3.75 -551.702946 3 1 iter: 6 21:37:10 -5.09 -3.94 -551.702573 2 1 iter: 7 21:38:10 -5.46 -3.95 -551.703504 2 1 iter: 8 21:39:16 -5.62 -3.99 -551.702763 2 1 iter: 9 21:40:17 -5.97 -4.19 -551.702449 2 1 iter: 10 21:41:17 -6.14 -4.21 -551.703775 2 1 iter: 11 21:42:18 -6.32 -4.06 -551.702531 2 1 iter: 12 21:43:19 -6.45 -4.44 -551.702278 2 1 iter: 13 21:44:19 -6.88 -4.25 -551.702687 2 1 iter: 14 21:45:20 -7.21 -4.57 -551.702584 2 1 iter: 15 21:46:20 -7.39 -4.63 -551.702537 2 1 iter: 16 21:47:21 -7.37 -4.62 -551.702865 2 1 iter: 17 21:48:21 -7.81 -4.76 -551.702702 2 1 Converged after 17 iterations. Dipole moment: (-53.203367, -60.360863, -0.310501) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +447.046033 Potential: -613.901526 External: +0.000000 XC: -410.084001 Entropy (-ST): -1.675309 Local: +26.074447 -------------------------- Free energy: -552.540357 Extrapolated: -551.702702 Dipole-layer corrected work functions: 5.685296, 6.627328 eV Fermi level: -6.15631 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.25741 0.48881 0 341 -6.18750 0.38489 0 342 -6.14737 0.31845 0 343 -6.11769 0.26975 1 340 -6.24168 0.46756 1 341 -6.20250 0.40898 1 342 -6.18935 0.38791 1 343 -6.14681 0.31751 No gap Forces in eV/Ang: 0 O -0.00386 0.00189 -0.34415 1 O 0.00019 -0.00106 0.49524 2 O -0.46183 0.00069 -0.66587 3 O 0.46478 0.00079 -0.66483 4 O 0.00158 0.01114 0.00428 5 O 0.01149 -0.00246 0.22975 6 O 0.01474 -0.00298 -0.07510 7 O -0.01339 0.00123 -0.08063 8 O -0.01424 0.00861 -0.00312 9 O 0.00046 -0.00674 -0.01851 10 O 0.00813 -0.00381 0.01391 11 O -0.01483 -0.00195 0.01809 12 O -0.01317 0.00716 0.02750 13 O 0.01126 0.03018 0.01079 14 O 0.00662 -0.02056 -0.35344 15 O -0.00176 -0.00058 0.48076 16 O -0.45251 -0.00517 -0.66025 17 O 0.45279 -0.00413 -0.65969 18 O -0.00517 -0.00301 0.00183 19 O -0.01362 -0.18699 0.26962 20 O -0.03370 -0.01397 -0.04181 21 O 0.03593 -0.01908 -0.04232 22 O 0.00079 -0.00943 -0.00566 23 O -0.00127 0.01698 -0.00432 24 O -0.00692 0.00232 -0.00074 25 O -0.00383 0.00113 0.00710 26 O 0.00791 0.00568 -0.06344 27 O -0.00055 -0.00338 0.02740 28 O 0.01433 0.00172 0.01802 29 O -0.00170 -0.02055 -0.39875 30 O 0.00094 0.00661 0.53870 31 O -0.45703 0.00577 -0.66043 32 O 0.45586 0.00654 -0.65995 33 O 0.00256 -0.00245 0.00682 34 O -0.01403 -0.03384 0.34679 35 O -0.04595 0.00349 -0.02814 36 O 0.04603 0.00513 -0.03649 37 O 0.00127 -0.00895 -0.01407 38 O 0.00170 0.01314 0.01541 39 O -0.00554 0.00431 0.00789 40 O 0.01175 0.00193 0.01348 41 O -0.00118 -0.00179 0.00443 42 O -0.02535 -0.00003 0.00050 43 O 0.01280 0.01497 0.01638 44 O -0.00007 0.01215 1.43328 45 O -0.00144 -0.00909 1.43900 46 O -0.00033 -0.00049 1.39793 47 Ru 0.00045 -0.00394 1.64896 48 Ru -0.00218 -0.00899 -2.40816 49 Ru -0.00597 0.05191 0.31514 50 Ru 0.00084 0.04692 -0.33415 51 Ru -0.00024 0.00573 0.00419 52 Ru -0.00050 0.00855 0.00647 53 Ru 0.00805 0.01899 -0.00269 54 Ru 0.00868 -0.00927 0.00822 55 Ru -0.00205 0.00858 1.65225 56 Ru 0.00157 0.06769 -2.38485 57 Ru 0.00370 -0.06185 0.29100 58 Ru 0.00347 0.13623 -0.34196 59 Ru -0.00238 -0.00791 0.01673 60 Ru -0.00235 0.01138 0.00579 61 Ru 0.00513 0.00160 0.00019 62 Ru 0.00056 0.00043 1.66489 63 Ru 0.00036 -0.05948 -2.37830 64 Ru -0.00331 -0.02069 0.31547 65 Ru 0.00585 -0.07676 -0.33460 66 Ru 0.00243 -0.00299 -0.01041 67 Ru 0.00161 -0.00252 -0.00500 68 O -0.00129 0.01597 0.01662 69 O 0.00472 -0.01209 0.02204 70 O 0.04545 0.00337 0.00489 71 O 0.00299 -0.00166 0.00553 72 Ti -0.00604 0.00594 0.01200 73 Ti -0.00109 0.00511 0.00540 74 Ti -0.00933 0.00270 -0.00535 75 O 0.03626 -0.00719 0.05629 76 H -0.04120 0.01197 0.01149 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O OTi OTi O O O O ORu Ru O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195877 -0.006160 20.165580 ( 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 0.038663 0.011880 23.357407 ( 0.0000, 0.0000, 0.0000) 9 O 3.182409 -0.008670 22.731542 ( 0.0000, 0.0000, 0.0000) 10 O 1.255054 1.543541 21.391762 ( 0.0000, 0.0000, 0.0000) 11 O 5.139019 1.540491 21.400274 ( 0.0000, 0.0000, 0.0000) 12 O -0.006349 0.097241 25.934181 ( 0.0000, 0.0000, 0.0000) 13 O 4.435549 1.522474 24.598213 ( 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 3.199495 3.105015 20.160930 ( 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 0.009943 2.987081 23.327221 ( 0.0000, 0.0000, 0.0000) 23 O 3.190658 3.101392 22.758728 ( 0.0000, 0.0000, 0.0000) 24 O 1.232281 4.656165 21.413010 ( 0.0000, 0.0000, 0.0000) 25 O 5.162869 4.657335 21.413528 ( 0.0000, 0.0000, 0.0000) 26 O -0.164752 3.082205 25.929380 ( 0.0000, 0.0000, 0.0000) 27 O 4.459469 4.657015 24.676422 ( 0.0000, 0.0000, 0.0000) 28 O 1.926964 4.603793 24.770569 ( 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 3.196357 6.212258 20.178246 ( 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 0.010424 6.199741 23.391733 ( 0.0000, 0.0000, 0.0000) 38 O 3.188863 6.209492 22.539487 ( 0.0000, 0.0000, 0.0000) 39 O 1.227425 7.765143 21.409046 ( 0.0000, 0.0000, 0.0000) 40 O 5.162593 7.768174 21.415123 ( 0.0000, 0.0000, 0.0000) 41 O -0.001398 6.302184 25.961874 ( 0.0000, 0.0000, 0.0000) 42 O 4.430496 7.819175 24.741272 ( 0.0000, 0.0000, 0.0000) 43 O 1.970040 7.811761 24.754859 ( 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 -0.002909 0.004000 21.416233 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197609 1.548666 21.470550 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201890 -0.015012 24.948003 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002905 1.549301 24.590784 ( 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 0.000819 3.097685 21.430519 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199067 4.637900 21.457085 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206289 3.126711 24.876188 ( 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 -0.001236 6.212417 21.421093 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191327 7.781927 21.461186 ( 0.0000, 0.0000, 0.0000) 68 O 3.222705 6.173915 26.816160 ( 0.0000, 0.0000, 0.0000) 69 O 3.369715 2.998550 26.549129 ( 0.0000, 0.0000, 0.0000) 70 O 3.210066 0.142498 26.618278 ( 0.0000, 0.0000, 0.0000) 71 O 1.952953 1.577152 24.695248 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197635 6.201076 25.175722 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008240 4.930993 24.791127 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004254 7.907536 24.956389 ( 0.0000, 0.0000, 0.0000) 75 O 0.599152 3.003009 27.155673 ( 0.0000, 0.0000, 0.0000) 76 H -0.124100 3.016387 27.817826 ( 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 21:50:34 -3.52 +inf -551.703103 3 1 iter: 2 21:51:34 -3.53 -3.14 -552.405968 3 1 iter: 3 21:52:36 -3.78 -2.21 -551.705241 3 1 iter: 4 21:53:36 -4.48 -3.83 -551.702872 3 1 iter: 5 21:54:37 -5.10 -3.78 -551.703469 3 1 iter: 6 21:55:37 -5.47 -3.87 -551.703733 2 1 iter: 7 21:56:38 -5.64 -4.10 -551.704207 2 1 iter: 8 21:57:39 -5.94 -4.05 -551.702911 2 1 iter: 9 21:58:39 -6.05 -4.01 -551.704361 2 1 iter: 10 21:59:40 -6.17 -4.05 -551.702830 2 1 iter: 11 22:00:40 -6.55 -4.14 -551.703690 2 1 iter: 12 22:01:41 -6.81 -4.55 -551.703433 2 1 iter: 13 22:02:42 -7.07 -4.59 -551.703388 2 1 iter: 14 22:03:43 -7.40 -4.59 -551.703530 2 1 Converged after 14 iterations. Dipole moment: (-53.232166, -60.516873, -0.311649) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +446.764925 Potential: -613.676007 External: +0.000000 XC: -410.027605 Entropy (-ST): -1.675176 Local: +26.072745 -------------------------- Free energy: -552.541118 Extrapolated: -551.703530 Dipole-layer corrected work functions: 5.685311, 6.630828 eV Fermi level: -6.15807 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.25926 0.48893 0 341 -6.18941 0.38515 0 342 -6.14929 0.31870 0 343 -6.11956 0.26993 1 340 -6.24376 0.46801 1 341 -6.20462 0.40955 1 342 -6.19121 0.38806 1 343 -6.14856 0.31750 No gap Forces in eV/Ang: 0 O -0.00391 0.00124 -0.34449 1 O 0.00019 -0.00177 0.49606 2 O -0.46178 0.00069 -0.66582 3 O 0.46476 0.00082 -0.66477 4 O 0.00214 0.00969 0.00474 5 O 0.01146 -0.00087 0.23199 6 O 0.01487 -0.00331 -0.07544 7 O -0.01351 0.00079 -0.08123 8 O -0.01520 0.00673 -0.00281 9 O -0.00212 -0.00226 -0.02198 10 O 0.00728 -0.00714 0.01557 11 O -0.01459 0.00082 0.01726 12 O -0.01102 0.01861 0.02341 13 O 0.01500 0.02829 0.01627 14 O 0.00666 -0.02008 -0.35346 15 O -0.00170 -0.00039 0.48232 16 O -0.45256 -0.00500 -0.66024 17 O 0.45280 -0.00395 -0.65969 18 O -0.00420 0.00168 0.00116 19 O -0.01423 -0.18759 0.27389 20 O -0.03378 -0.01357 -0.04171 21 O 0.03614 -0.01839 -0.04192 22 O -0.00093 -0.00493 -0.01238 23 O -0.00171 0.00889 -0.01221 24 O -0.00355 0.00371 0.00496 25 O -0.00508 0.00180 0.01279 26 O 0.02331 -0.00084 -0.02505 27 O 0.01403 -0.00262 0.02072 28 O 0.01321 0.01901 0.01545 29 O -0.00165 -0.02015 -0.39887 30 O 0.00078 0.00659 0.53913 31 O -0.45707 0.00556 -0.66037 32 O 0.45587 0.00634 -0.65989 33 O 0.00174 -0.00334 0.00300 34 O -0.01447 -0.03398 0.34978 35 O -0.04624 0.00368 -0.02814 36 O 0.04653 0.00503 -0.03609 37 O 0.00538 -0.00103 -0.02750 38 O 0.00507 0.01008 0.00739 39 O -0.00445 0.00475 0.01748 40 O 0.00857 0.00158 0.01711 41 O 0.00012 0.00926 0.00421 42 O -0.01399 0.00178 0.00469 43 O 0.00588 0.01552 0.01807 44 O -0.00010 0.01143 1.43312 45 O -0.00145 -0.00852 1.43937 46 O -0.00037 -0.00054 1.39776 47 Ru 0.00045 -0.00438 1.64884 48 Ru -0.00221 -0.00925 -2.40774 49 Ru -0.00609 0.05388 0.32066 50 Ru 0.00075 0.04800 -0.33196 51 Ru -0.00141 0.00321 0.00686 52 Ru -0.00159 0.00795 -0.00565 53 Ru 0.00898 0.01422 0.00478 54 Ru 0.00546 -0.01679 0.01097 55 Ru -0.00205 0.00902 1.65202 56 Ru 0.00165 0.06829 -2.38502 57 Ru 0.00340 -0.06168 0.29475 58 Ru 0.00340 0.13634 -0.33846 59 Ru -0.00341 -0.00436 0.00925 60 Ru -0.00217 0.00849 0.00045 61 Ru 0.00741 0.00172 0.00695 62 Ru 0.00056 0.00040 1.66483 63 Ru 0.00049 -0.05959 -2.37788 64 Ru -0.00274 -0.02093 0.31905 65 Ru 0.00562 -0.07871 -0.33197 66 Ru 0.00137 -0.00234 -0.03151 67 Ru 0.00417 0.00148 -0.00003 68 O -0.00298 0.01922 0.01447 69 O 0.00941 -0.01414 0.02127 70 O 0.03661 0.00597 -0.00278 71 O 0.00760 -0.01919 0.00300 72 Ti -0.00781 0.00493 0.01626 73 Ti -0.00045 -0.01390 0.02680 74 Ti -0.00960 -0.00955 -0.02039 75 O -0.00282 0.01023 0.02769 76 H -0.03036 0.01107 0.00171 Writing to Ti-ABC-OOH3-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.645 3.644 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 447.027 447.027 0.9% | Hamiltonian: 18.182 0.004 0.0% | Atomic: 2.315 0.027 0.0% | XC Correction: 2.288 2.288 0.0% | Calculate atomic Hamiltonians: 0.281 0.281 0.0% | Communicate: 7.598 7.598 0.0% | Hartree integrate/restrict: 0.165 0.165 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.833 1.759 0.0% | Communicate bwd 0: 0.574 0.574 0.0% | Communicate bwd 1: 0.628 0.628 0.0% | Communicate fwd 0: 0.509 0.509 0.0% | Communicate fwd 1: 0.665 0.665 0.0% | fft: 0.328 0.328 0.0% | fft2: 0.369 0.369 0.0% | XC 3D grid: 2.968 2.968 0.0% | vbar: 0.017 0.017 0.0% | LCAO initialization: 52.888 5.339 0.0% | LCAO eigensolver: 23.836 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.789 6.789 0.0% | Orbital Layouts: 16.948 16.948 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.078 0.078 0.0% | LCAO to grid: 20.131 20.131 0.0% | Set positions (LCAO WFS): 3.581 2.820 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.393 0.393 0.0% | mktci: 0.362 0.362 0.0% | Redistribute: 0.043 0.043 0.0% | SCF-cycle: 46235.311 1.866 0.0% | Davidson: 45506.224 8114.578 16.8% |------| Apply hamiltonian: 1273.099 1273.099 2.6% || Subspace diag: 6571.253 0.481 0.0% | calc_h_matrix: 2602.057 1733.640 3.6% || Apply hamiltonian: 868.416 868.416 1.8% || diagonalize: 535.666 535.666 1.1% | rotate_psi: 3433.049 3433.049 7.1% |--| calc. matrices: 18816.967 13497.643 28.0% |----------| Apply hamiltonian: 5319.323 5319.323 11.0% |---| diagonalize: 4009.113 4009.113 8.3% |--| rotate_psi: 6721.215 6721.215 13.9% |-----| Density: 96.003 0.025 0.0% | Atomic density matrices: 12.281 12.281 0.0% | Mix: 3.914 3.914 0.0% | Multipole moments: 0.886 0.886 0.0% | Pseudo density: 78.898 78.880 0.2% | Symmetrize density: 0.018 0.018 0.0% | Hamiltonian: 457.990 0.108 0.0% | Atomic: 58.555 0.705 0.0% | XC Correction: 57.851 57.851 0.1% | Calculate atomic Hamiltonians: 6.934 6.934 0.0% | Communicate: 191.976 191.976 0.4% | Hartree integrate/restrict: 4.333 4.333 0.0% | Poisson: 121.264 44.086 0.1% | Communicate bwd 0: 14.218 14.218 0.0% | Communicate bwd 1: 15.648 15.648 0.0% | Communicate fwd 0: 12.817 12.817 0.0% | Communicate fwd 1: 16.625 16.625 0.0% | fft: 8.457 8.457 0.0% | fft2: 9.413 9.413 0.0% | XC 3D grid: 74.391 74.391 0.2% | vbar: 0.429 0.429 0.0% | Orthonormalize: 173.228 0.039 0.0% | calc_s_matrix: 30.645 30.645 0.1% | inverse-cholesky: 77.990 77.990 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 64.550 64.550 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1431.323 1431.323 3.0% || ------------------------------------------------------------------- Total: 48188.420 100.0% Memory usage: 518.92 MiB Date: Tue Aug 22 22:03:58 2023