___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node247.cluster Date: Mon Aug 28 06:59:23 2023 Arch: x86_64 Pid: 161392 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: 85.74 MiB Calculator: 229.97 MiB Density: 6.18 MiB Arrays: 1.56 MiB Localized functions: 4.03 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 222.50 MiB Arrays psit_nG: 145.90 MiB Eigensolver: 75.51 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 77 Number of atomic orbitals: 1377 Number of bands in calculation: 415 Bands to converge: occupied states only Number of valence electrons: 685 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 415 bands from LCAO basis set H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209262 -0.005454 20.174603 ( 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 0.042049 0.030314 23.358787 ( 0.0000, 0.0000, 0.0000) 9 O 3.204741 0.029536 22.706441 ( 0.0000, 0.0000, 0.0000) 10 O 1.247941 1.549604 21.379722 ( 0.0000, 0.0000, 0.0000) 11 O 5.165200 1.548575 21.404436 ( 0.0000, 0.0000, 0.0000) 12 O 0.032180 0.072704 25.949254 ( 0.0000, 0.0000, 0.0000) 13 O 4.479527 1.531190 24.733494 ( 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 3.206688 3.118383 20.180117 ( 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 0.043297 2.969704 23.354675 ( 0.0000, 0.0000, 0.0000) 23 O 3.201526 3.109807 22.558762 ( 0.0000, 0.0000, 0.0000) 24 O 1.243914 4.679290 21.425483 ( 0.0000, 0.0000, 0.0000) 25 O 5.171887 4.680441 21.446027 ( 0.0000, 0.0000, 0.0000) 26 O 0.010980 3.147092 25.886489 ( 0.0000, 0.0000, 0.0000) 27 O 4.499147 4.696668 24.738237 ( 0.0000, 0.0000, 0.0000) 28 O 1.996867 4.668859 24.820785 ( 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 3.204875 6.220600 20.164071 ( 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 0.051275 6.195477 23.424193 ( 0.0000, 0.0000, 0.0000) 38 O 3.198160 6.218049 22.793231 ( 0.0000, 0.0000, 0.0000) 39 O 1.253534 7.761848 21.424562 ( 0.0000, 0.0000, 0.0000) 40 O 5.161797 7.760374 21.444551 ( 0.0000, 0.0000, 0.0000) 41 O 0.039990 6.380667 26.022979 ( 0.0000, 0.0000, 0.0000) 42 O 4.470749 7.822948 24.595627 ( 0.0000, 0.0000, 0.0000) 43 O 2.007246 7.823029 24.626162 ( 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 0.009916 -0.000465 21.422791 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206136 1.549615 21.448303 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.238301 0.028959 24.961541 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.049033 1.537703 24.630976 ( 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 0.010922 3.111867 21.462574 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207058 4.687169 21.469552 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.285662 3.163168 25.223381 ( 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 0.011479 6.223861 21.423660 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205600 7.765315 21.485307 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.246026 6.226229 24.874945 ( 0.0000, 0.0000, 0.0000) 69 O 3.284437 6.400741 26.552325 ( 0.0000, 0.0000, 0.0000) 70 O 3.485772 3.131821 26.871088 ( 0.0000, 0.0000, 0.0000) 71 O 3.265452 -0.113303 26.636376 ( 0.0000, 0.0000, 0.0000) 72 O 2.000622 1.549358 24.799767 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.033638 7.917823 24.930477 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.063020 5.011792 24.869747 ( 0.0000, 0.0000, 0.0000) 75 O -0.177061 3.055997 27.303027 ( 0.0000, 0.0000, 0.0000) 76 H -1.178001 3.056133 27.370970 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:01:13 +0.49 +inf -774.936419 3 1 iter: 2 07:02:09 +2.44 -0.97 -3414.907544 32 1 iter: 3 07:03:05 +0.94 -0.49 -451.044453 4 1 iter: 4 07:04:01 +1.31 -0.91 -428.898247 35 1 iter: 5 07:04:57 +1.00 -1.02 -533.500790 35 1 iter: 6 07:05:53 +1.17 -1.01 -472.204977 3 1 iter: 7 07:06:48 +1.45 -1.12 -440.602674 37 1 iter: 8 07:07:44 +1.43 -1.28 -497.400576 37 1 iter: 9 07:08:40 +1.23 -1.34 -551.240013 37 1 iter: 10 07:09:35 +0.95 -1.29 -545.398117 35 1 iter: 11 07:10:31 +0.76 -1.44 -559.728319 3 1 iter: 12 07:11:27 +0.56 -1.42 -566.116812 3 1 iter: 13 07:12:34 +0.42 -1.39 -571.839963 36 1 iter: 14 07:13:41 +0.16 -1.40 -585.224654 36 1 iter: 15 07:14:49 +0.18 -1.29 -590.445239 37 1 iter: 16 07:15:56 -0.18 -1.36 -579.010489 4 1 iter: 17 07:17:04 -0.24 -1.38 -596.239438 36 1 iter: 18 07:18:11 -0.71 -1.31 -577.716847 3 1 iter: 19 07:19:19 -1.11 -1.39 -573.575911 36 1 iter: 20 07:20:26 -0.77 -1.35 -583.313699 36 1 iter: 21 07:21:34 -0.48 -1.37 -563.885605 34 1 iter: 22 07:22:41 -0.76 -1.48 -556.247816 4 1 iter: 23 07:23:48 -1.37 -1.55 -555.672299 3 1 iter: 24 07:24:56 -1.78 -1.58 -553.106062 3 1 iter: 25 07:26:03 -2.07 -1.63 -553.402308 3 1 iter: 26 07:27:11 -2.24 -1.63 -553.159936 4 1 iter: 27 07:28:18 -2.13 -1.65 -554.477386 3 1 iter: 28 07:29:26 -1.82 -1.67 -553.037547 37 1 iter: 29 07:30:33 -1.96 -1.87 -552.438322 3 1 iter: 30 07:31:41 -2.32 -2.05 -553.964474 4 1 iter: 31 07:32:48 -2.26 -1.91 -553.787807 3 1 iter: 32 07:33:56 -2.35 -1.91 -553.298821 4 1 iter: 33 07:35:03 -2.86 -2.00 -553.290263 3 1 iter: 34 07:36:10 -3.12 -2.04 -552.405699 3 1 iter: 35 07:37:17 -3.34 -2.20 -552.093545 3 1 iter: 36 07:38:25 -3.34 -2.33 -551.963913 3 1 iter: 37 07:39:32 -3.52 -2.44 -551.874369 3 1 iter: 38 07:40:40 -4.01 -2.60 -551.903666 2 1 iter: 39 07:41:47 -3.66 -2.59 -551.893849 3 1 iter: 40 07:42:54 -3.71 -2.77 -551.880629 3 1 iter: 41 07:44:02 -4.05 -2.79 -551.884422 3 1 iter: 42 07:45:10 -4.35 -2.92 -551.901346 3 1 iter: 43 07:46:17 -4.37 -2.87 -551.890638 3 1 iter: 44 07:47:24 -4.47 -2.91 -551.887251 3 1 iter: 45 07:48:28 -4.70 -3.13 -551.888127 3 1 iter: 46 07:49:33 -4.91 -3.28 -551.885255 3 1 iter: 47 07:50:38 -4.86 -3.25 -551.886424 3 1 iter: 48 07:51:43 -4.87 -3.43 -551.895790 3 1 iter: 49 07:52:48 -5.11 -3.21 -551.884788 3 1 iter: 50 07:53:54 -5.48 -3.56 -551.885162 2 1 iter: 51 07:54:59 -5.58 -3.75 -551.885827 2 1 iter: 52 07:56:05 -5.90 -3.78 -551.883891 3 1 iter: 53 07:57:09 -6.05 -3.79 -551.885075 3 1 iter: 54 07:58:15 -5.91 -3.88 -551.885347 2 1 iter: 55 07:59:20 -6.11 -3.82 -551.883767 2 1 iter: 56 08:00:26 -6.00 -3.69 -551.884669 2 1 iter: 57 08:01:31 -6.05 -4.03 -551.884366 2 1 iter: 58 08:02:37 -6.33 -4.14 -551.883674 2 1 iter: 59 08:03:43 -6.68 -4.14 -551.884340 2 1 iter: 60 08:04:48 -6.85 -4.20 -551.884128 2 1 iter: 61 08:05:54 -6.73 -4.31 -551.884034 2 1 iter: 62 08:07:00 -6.79 -4.23 -551.884405 2 1 iter: 63 08:08:05 -7.19 -4.36 -551.884126 2 1 iter: 64 08:09:10 -7.47 -4.66 -551.884163 2 1 Converged after 64 iterations. Dipole moment: (-69.821942, -49.091881, -0.481617) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.865991 Potential: -609.916632 External: +0.000000 XC: -409.165775 Entropy (-ST): -1.694575 Local: +26.179540 -------------------------- Free energy: -552.731451 Extrapolated: -551.884163 Dipole-layer corrected work functions: 5.685761, 7.146947 eV Fermi level: -6.41635 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52013 0.49228 0 341 -6.44759 0.38498 0 342 -6.43074 0.35727 0 343 -6.39523 0.29825 1 340 -6.51216 0.48182 1 341 -6.45927 0.40378 1 342 -6.44309 0.37762 1 343 -6.40620 0.31642 Gap: 0.025 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 0.00175 0.03396 -0.34214 1 O -0.00554 0.02127 0.51666 2 O -0.46108 -0.00521 -0.65284 3 O 0.45885 -0.00600 -0.65346 4 O -0.01751 -0.00323 -0.01109 5 O -0.01343 -0.09943 0.33005 6 O -0.05205 0.00433 -0.02870 7 O 0.05768 0.00304 -0.01287 8 O 0.00506 -0.00726 0.01220 9 O -0.00010 -0.00687 -0.01257 10 O -0.00526 -0.00824 0.00130 11 O 0.00600 -0.00652 -0.01280 12 O 0.00088 -0.00634 -0.00271 13 O -0.00706 0.01338 -0.01038 14 O -0.00111 -0.01850 -0.33702 15 O -0.00426 -0.01751 0.52365 16 O -0.45492 0.01029 -0.66167 17 O 0.45416 0.01069 -0.66258 18 O -0.00415 0.00941 -0.01128 19 O -0.01018 -0.06575 0.35622 20 O -0.03160 -0.00885 -0.06025 21 O 0.03480 -0.00991 -0.04683 22 O -0.00796 -0.00628 -0.01051 23 O 0.01343 0.00104 -0.01229 24 O -0.01237 0.00165 0.01311 25 O 0.00226 -0.00766 0.00297 26 O -0.00139 -0.00424 -0.06990 27 O 0.00975 -0.01098 -0.00427 28 O -0.00136 0.00270 -0.01228 29 O -0.00328 -0.04185 -0.40506 30 O -0.00367 0.00151 0.51133 31 O -0.45313 -0.00334 -0.66942 32 O 0.45338 -0.00395 -0.67088 33 O -0.00042 0.00350 -0.00545 34 O -0.01022 0.00652 0.47828 35 O 0.00630 0.01368 -0.07989 36 O -0.00321 0.01629 -0.06349 37 O -0.01047 0.00909 -0.01932 38 O 0.04096 0.00855 -0.01053 39 O -0.00064 -0.00415 -0.00372 40 O -0.00198 0.00956 -0.00120 41 O -0.00627 0.00777 -0.02233 42 O 0.00503 -0.00766 0.02157 43 O -0.01943 0.00368 0.01858 44 O -0.00068 -0.00934 1.42581 45 O -0.00152 0.00525 1.40176 46 O -0.00040 -0.00083 1.44239 47 Ru -0.00117 -0.00625 1.64571 48 Ru 0.00680 0.03264 -2.37100 49 Ru 0.02018 -0.12517 0.37786 50 Ru -0.00045 0.07605 -0.26619 51 Ru 0.00657 0.00107 0.00921 52 Ru 0.00698 -0.00427 -0.01028 53 Ru 0.00411 -0.00268 -0.02377 54 Ru -0.00696 0.00250 -0.00993 55 Ru -0.00098 0.01107 1.64117 56 Ru 0.00362 -0.05069 -2.39095 57 Ru 0.01166 0.07362 0.33315 58 Ru 0.00807 0.04116 -0.25066 59 Ru 0.00784 0.00160 0.00813 60 Ru -0.00041 0.00738 0.00106 61 Ti -0.00337 0.01380 -0.03833 62 Ru -0.00098 0.00163 1.67038 63 Ru 0.00208 0.02011 -2.40215 64 Ru 0.01137 0.05213 0.32060 65 Ru 0.00599 -0.03139 -0.31458 66 Ru -0.00045 -0.00097 0.01213 67 Ru -0.00233 -0.00052 0.00425 68 Ru -0.00102 -0.00479 0.00397 69 O -0.01051 0.00884 -0.04444 70 O -0.01546 0.02202 -0.04706 71 O 0.01628 0.03645 -0.03518 72 O -0.00808 0.00802 -0.02219 73 Ti -0.01217 0.01680 -0.01466 74 Ti 0.00121 -0.00351 -0.03278 75 O -0.02169 -0.00994 0.07243 76 H 0.02041 0.00223 -0.02188 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209012 -0.005500 20.174445 ( 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 0.042121 0.030210 23.358961 ( 0.0000, 0.0000, 0.0000) 9 O 3.204739 0.029438 22.706262 ( 0.0000, 0.0000, 0.0000) 10 O 1.247866 1.549486 21.379740 ( 0.0000, 0.0000, 0.0000) 11 O 5.165286 1.548482 21.404253 ( 0.0000, 0.0000, 0.0000) 12 O 0.032193 0.072614 25.949215 ( 0.0000, 0.0000, 0.0000) 13 O 4.479426 1.531382 24.733346 ( 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 3.206629 3.118517 20.179956 ( 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 0.043183 2.969615 23.354525 ( 0.0000, 0.0000, 0.0000) 23 O 3.201718 3.109822 22.558587 ( 0.0000, 0.0000, 0.0000) 24 O 1.243737 4.679314 21.425670 ( 0.0000, 0.0000, 0.0000) 25 O 5.171920 4.680331 21.446070 ( 0.0000, 0.0000, 0.0000) 26 O 0.010960 3.147031 25.885491 ( 0.0000, 0.0000, 0.0000) 27 O 4.499286 4.696511 24.738176 ( 0.0000, 0.0000, 0.0000) 28 O 1.996847 4.668898 24.820610 ( 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 3.204870 6.220651 20.163993 ( 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 0.051125 6.195607 23.423917 ( 0.0000, 0.0000, 0.0000) 38 O 3.198745 6.218171 22.793081 ( 0.0000, 0.0000, 0.0000) 39 O 1.253525 7.761789 21.424509 ( 0.0000, 0.0000, 0.0000) 40 O 5.161769 7.760511 21.444534 ( 0.0000, 0.0000, 0.0000) 41 O 0.039901 6.380778 26.022660 ( 0.0000, 0.0000, 0.0000) 42 O 4.470821 7.822839 24.595935 ( 0.0000, 0.0000, 0.0000) 43 O 2.006968 7.823081 24.626427 ( 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 0.010010 -0.000450 21.422923 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206236 1.549554 21.448157 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.238360 0.028920 24.961201 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.048934 1.537739 24.630834 ( 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 0.011034 3.111890 21.462691 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207053 4.687274 21.469567 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.285614 3.163365 25.222833 ( 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 0.011473 6.223847 21.423833 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205567 7.765307 21.485368 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.246012 6.226161 24.875002 ( 0.0000, 0.0000, 0.0000) 69 O 3.284287 6.400867 26.551690 ( 0.0000, 0.0000, 0.0000) 70 O 3.485551 3.132135 26.870416 ( 0.0000, 0.0000, 0.0000) 71 O 3.265684 -0.112782 26.635873 ( 0.0000, 0.0000, 0.0000) 72 O 2.000507 1.549473 24.799450 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.033465 7.918063 24.930268 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.063037 5.011742 24.869279 ( 0.0000, 0.0000, 0.0000) 75 O -0.177371 3.055855 27.304062 ( 0.0000, 0.0000, 0.0000) 76 H -1.177709 3.056165 27.370658 ( 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 08:11:31 -4.36 +inf -551.930709 3 1 iter: 2 08:12:27 -2.84 -2.74 -555.852280 4 1 iter: 3 08:13:24 -3.07 -1.83 -551.904834 3 1 iter: 4 08:14:20 -3.79 -2.92 -551.898861 3 1 iter: 5 08:15:16 -4.36 -3.29 -551.888092 3 1 iter: 6 08:16:12 -4.79 -3.76 -551.885919 2 1 iter: 7 08:17:08 -5.26 -4.08 -551.885496 2 1 iter: 8 08:18:04 -5.54 -4.24 -551.885074 2 1 iter: 9 08:19:01 -5.91 -4.39 -551.884746 2 1 iter: 10 08:19:57 -6.23 -4.43 -551.884537 2 1 iter: 11 08:20:53 -6.52 -4.43 -551.885730 2 1 iter: 12 08:21:49 -6.60 -4.08 -551.884879 2 1 iter: 13 08:22:45 -6.62 -4.64 -551.884951 2 1 iter: 14 08:23:46 -6.92 -4.50 -551.884844 2 1 iter: 15 08:24:55 -7.31 -4.69 -551.884823 2 1 iter: 16 08:26:03 -7.58 -4.78 -551.884659 2 1 Converged after 16 iterations. Dipole moment: (-69.798479, -49.106315, -0.482088) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.826876 Potential: -609.905392 External: +0.000000 XC: -409.176362 Entropy (-ST): -1.694328 Local: +26.217384 -------------------------- Free energy: -552.731823 Extrapolated: -551.884659 Dipole-layer corrected work functions: 5.685401, 7.148013 eV Fermi level: -6.41671 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52042 0.49220 0 341 -6.44796 0.38499 0 342 -6.43110 0.35727 0 343 -6.39570 0.29845 1 340 -6.51265 0.48201 1 341 -6.45957 0.40370 1 342 -6.44346 0.37766 1 343 -6.40650 0.31634 Gap: 0.025 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 0.00167 0.03446 -0.34353 1 O -0.00542 0.02184 0.51791 2 O -0.46170 -0.00521 -0.65131 3 O 0.45925 -0.00595 -0.65218 4 O -0.01551 -0.00290 -0.01092 5 O -0.01325 -0.09960 0.33040 6 O -0.05110 0.00430 -0.02828 7 O 0.05653 0.00328 -0.01289 8 O 0.00364 -0.00479 0.00865 9 O 0.00023 -0.00602 -0.00865 10 O -0.00194 -0.00602 0.00279 11 O 0.00506 -0.00603 -0.01039 12 O 0.00043 0.00068 -0.00060 13 O -0.00569 0.01064 -0.01451 14 O -0.00110 -0.01890 -0.33853 15 O -0.00407 -0.01816 0.52492 16 O -0.45499 0.01017 -0.65989 17 O 0.45418 0.01057 -0.66124 18 O -0.00437 0.00890 -0.01086 19 O -0.00965 -0.06551 0.35682 20 O -0.03007 -0.00892 -0.06012 21 O 0.03321 -0.01003 -0.04673 22 O -0.00749 -0.00577 -0.01090 23 O 0.01156 0.00036 -0.01176 24 O -0.00741 0.00129 0.01297 25 O 0.00131 -0.00667 0.00231 26 O -0.00448 -0.00534 -0.01915 27 O 0.00904 -0.00550 -0.00770 28 O -0.00245 0.00470 -0.01626 29 O -0.00328 -0.04188 -0.40622 30 O -0.00365 0.00156 0.51259 31 O -0.45327 -0.00319 -0.66801 32 O 0.45378 -0.00378 -0.66948 33 O -0.00086 0.00274 -0.00557 34 O -0.01035 0.00637 0.47898 35 O 0.00811 0.01384 -0.07989 36 O -0.00504 0.01626 -0.06386 37 O -0.00926 0.00930 -0.01976 38 O 0.03449 0.00870 -0.00683 39 O -0.00003 -0.00407 -0.00212 40 O -0.00109 0.00901 -0.00133 41 O -0.00572 0.00335 -0.02444 42 O 0.00119 -0.00761 0.01712 43 O -0.01417 0.00142 0.01569 44 O -0.00053 -0.00884 1.42598 45 O -0.00159 0.00465 1.40212 46 O -0.00052 -0.00074 1.44369 47 Ru -0.00110 -0.00544 1.64668 48 Ru 0.00672 0.03275 -2.36976 49 Ru 0.01970 -0.12470 0.37708 50 Ru -0.00051 0.07592 -0.26794 51 Ru 0.00436 -0.00113 0.00455 52 Ru 0.00535 -0.00120 -0.01321 53 Ru -0.00106 0.00355 -0.03155 54 Ru -0.00562 -0.00280 -0.00384 55 Ru -0.00099 0.01039 1.64216 56 Ru 0.00367 -0.05099 -2.38880 57 Ru 0.01148 0.07342 0.33266 58 Ru 0.00793 0.04084 -0.25230 59 Ru 0.00449 -0.00179 0.00192 60 Ru -0.00010 0.00488 -0.00420 61 Ti -0.00440 0.01013 -0.04184 62 Ru -0.00092 0.00157 1.67141 63 Ru 0.00199 0.02032 -2.40011 64 Ru 0.01145 0.05191 0.32068 65 Ru 0.00594 -0.03099 -0.31590 66 Ru -0.00287 0.00138 0.00516 67 Ru -0.00094 -0.00040 -0.00230 68 Ru -0.00142 -0.00697 -0.02278 69 O -0.00991 0.01038 -0.01913 70 O -0.01964 0.02250 -0.04229 71 O 0.01484 0.03310 -0.02535 72 O -0.00764 0.00568 -0.02702 73 Ti -0.01079 0.01243 -0.01315 74 Ti 0.00071 0.00462 -0.02102 75 O 0.01067 -0.00807 0.01792 76 H -0.00131 0.00217 -0.01915 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208124 -0.005665 20.173840 ( 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 0.042345 0.029905 23.359497 ( 0.0000, 0.0000, 0.0000) 9 O 3.204746 0.029092 22.705720 ( 0.0000, 0.0000, 0.0000) 10 O 1.247704 1.549118 21.379869 ( 0.0000, 0.0000, 0.0000) 11 O 5.165580 1.548142 21.403641 ( 0.0000, 0.0000, 0.0000) 12 O 0.032224 0.072534 25.949147 ( 0.0000, 0.0000, 0.0000) 13 O 4.479090 1.532013 24.732615 ( 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 3.206392 3.119016 20.179351 ( 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 0.042763 2.969288 23.353931 ( 0.0000, 0.0000, 0.0000) 23 O 3.202386 3.109853 22.557930 ( 0.0000, 0.0000, 0.0000) 24 O 1.243246 4.679391 21.426387 ( 0.0000, 0.0000, 0.0000) 25 O 5.172008 4.679947 21.446208 ( 0.0000, 0.0000, 0.0000) 26 O 0.010764 3.146755 25.883592 ( 0.0000, 0.0000, 0.0000) 27 O 4.499796 4.696117 24.737809 ( 0.0000, 0.0000, 0.0000) 28 O 1.996730 4.669124 24.819780 ( 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 3.204829 6.220814 20.163689 ( 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 0.050595 6.196116 23.422836 ( 0.0000, 0.0000, 0.0000) 38 O 3.200753 6.218647 22.792643 ( 0.0000, 0.0000, 0.0000) 39 O 1.253513 7.761564 21.424366 ( 0.0000, 0.0000, 0.0000) 40 O 5.161694 7.761017 21.444463 ( 0.0000, 0.0000, 0.0000) 41 O 0.039577 6.381036 26.021348 ( 0.0000, 0.0000, 0.0000) 42 O 4.470950 7.822418 24.596952 ( 0.0000, 0.0000, 0.0000) 43 O 2.006100 7.823197 24.627340 ( 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 0.010287 -0.000476 21.423251 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206558 1.549437 21.447478 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.238388 0.029012 24.959592 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.048602 1.537672 24.630522 ( 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 0.011337 3.111848 21.462900 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207042 4.687584 21.469423 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.285389 3.163984 25.220586 ( 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 0.011355 6.223884 21.424233 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205492 7.765283 21.485350 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.245940 6.225813 24.874191 ( 0.0000, 0.0000, 0.0000) 69 O 3.283731 6.401413 26.550216 ( 0.0000, 0.0000, 0.0000) 70 O 3.484538 3.133367 26.868006 ( 0.0000, 0.0000, 0.0000) 71 O 3.266526 -0.110902 26.634313 ( 0.0000, 0.0000, 0.0000) 72 O 2.000079 1.549824 24.798041 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.032847 7.918821 24.929518 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.063084 5.011861 24.867925 ( 0.0000, 0.0000, 0.0000) 75 O -0.177321 3.055379 27.305955 ( 0.0000, 0.0000, 0.0000) 76 H -1.177420 3.056286 27.369557 ( 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 08:28:50 -3.73 +inf -551.900054 3 1 iter: 2 08:29:59 -3.98 -3.17 -551.899191 3 1 iter: 3 08:31:07 -4.45 -2.92 -551.887224 3 1 iter: 4 08:32:15 -5.33 -3.83 -551.885423 3 1 iter: 5 08:33:24 -5.42 -3.89 -551.891422 2 1 iter: 6 08:34:33 -5.63 -3.43 -551.885044 2 1 iter: 7 08:35:41 -5.69 -4.03 -551.884774 2 1 iter: 8 08:36:50 -5.97 -3.96 -551.885198 2 1 iter: 9 08:37:58 -6.04 -4.27 -551.886135 2 1 iter: 10 08:39:07 -6.34 -4.27 -551.885317 2 1 iter: 11 08:40:15 -6.50 -4.46 -551.885934 2 1 iter: 12 08:41:24 -6.75 -4.43 -551.885814 2 1 iter: 13 08:42:33 -6.89 -4.53 -551.884772 2 1 iter: 14 08:43:41 -6.85 -3.92 -551.885707 2 1 iter: 15 08:44:50 -7.53 -4.73 -551.885631 2 1 Converged after 15 iterations. Dipole moment: (-69.733212, -49.188584, -0.483273) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.088369 Potential: -610.128033 External: +0.000000 XC: -409.210733 Entropy (-ST): -1.693723 Local: +26.211628 -------------------------- Free energy: -552.732492 Extrapolated: -551.885631 Dipole-layer corrected work functions: 5.685601, 7.151810 eV Fermi level: -6.41871 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52234 0.49209 0 341 -6.44984 0.38481 0 342 -6.43313 0.35733 0 343 -6.39766 0.29839 1 340 -6.51486 0.48228 1 341 -6.46148 0.40356 1 342 -6.44535 0.37749 1 343 -6.40848 0.31631 Gap: 0.025 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 0.00156 0.03453 -0.34333 1 O -0.00486 0.02160 0.51777 2 O -0.46099 -0.00520 -0.65182 3 O 0.45863 -0.00596 -0.65262 4 O -0.00738 -0.00195 -0.00333 5 O -0.01241 -0.09995 0.33172 6 O -0.05094 0.00398 -0.02746 7 O 0.05575 0.00363 -0.01353 8 O -0.00143 0.00013 -0.00295 9 O 0.00115 -0.00286 0.00001 10 O 0.00810 0.00008 0.00479 11 O 0.00094 -0.00431 -0.00351 12 O -0.00164 0.01262 0.00324 13 O -0.00080 0.00318 -0.01837 14 O -0.00113 -0.01934 -0.33839 15 O -0.00392 -0.01782 0.52498 16 O -0.45433 0.01037 -0.66035 17 O 0.45347 0.01080 -0.66167 18 O -0.00380 0.00659 -0.00192 19 O -0.00792 -0.06534 0.35790 20 O -0.02906 -0.00844 -0.06076 21 O 0.03226 -0.00952 -0.04728 22 O -0.00619 -0.00421 -0.00304 23 O 0.00481 -0.00115 -0.00374 24 O 0.00454 0.00141 0.01085 25 O 0.00049 -0.00158 0.00054 26 O -0.00850 -0.00579 0.06628 27 O 0.00538 0.00767 -0.01397 28 O -0.00534 0.00623 -0.02436 29 O -0.00320 -0.04161 -0.40635 30 O -0.00369 0.00158 0.51276 31 O -0.45264 -0.00343 -0.66849 32 O 0.45313 -0.00400 -0.66989 33 O -0.00197 0.00002 0.00025 34 O -0.01076 0.00548 0.48142 35 O 0.00908 0.01400 -0.08015 36 O -0.00616 0.01585 -0.06514 37 O -0.00471 0.00676 -0.01090 38 O 0.01175 0.00880 0.00127 39 O 0.00195 -0.00298 0.00297 40 O 0.00052 0.00550 -0.00148 41 O -0.00339 -0.00539 -0.02358 42 O -0.00749 -0.00279 0.00253 43 O -0.00048 -0.00210 0.00675 44 O -0.00058 -0.00933 1.42615 45 O -0.00154 0.00502 1.40227 46 O -0.00055 -0.00073 1.44389 47 Ru -0.00106 -0.00567 1.64585 48 Ru 0.00637 0.03271 -2.37123 49 Ru 0.01785 -0.12544 0.37265 50 Ru -0.00058 0.07579 -0.26668 51 Ru -0.00023 -0.00596 -0.00206 52 Ru 0.00113 0.00483 -0.01404 53 Ru -0.01254 0.01216 -0.02098 54 Ru -0.00323 -0.00119 0.00539 55 Ru -0.00095 0.01060 1.64117 56 Ru 0.00376 -0.05086 -2.39057 57 Ru 0.01095 0.07454 0.32924 58 Ru 0.00752 0.04158 -0.25106 59 Ru -0.00384 -0.00514 -0.00853 60 Ru 0.00137 -0.00260 -0.01085 61 Ti -0.00322 0.00671 -0.04641 62 Ru -0.00089 0.00161 1.67043 63 Ru 0.00202 0.02015 -2.40183 64 Ru 0.01158 0.05188 0.31819 65 Ru 0.00596 -0.03135 -0.31432 66 Ru -0.00757 0.00282 -0.00860 67 Ru 0.00264 0.00163 -0.01367 68 Ru -0.00005 -0.00408 -0.03108 69 O -0.00892 0.00562 0.00551 70 O -0.01827 0.02065 -0.02970 71 O 0.00804 0.02055 -0.01068 72 O -0.00538 -0.00155 -0.03661 73 Ti -0.00660 0.00604 -0.00717 74 Ti -0.00119 0.00985 0.00417 75 O 0.02361 -0.00437 -0.07877 76 H -0.01164 0.00203 -0.01035 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207391 -0.005813 20.173390 ( 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 0.042473 0.029686 23.359815 ( 0.0000, 0.0000, 0.0000) 9 O 3.204771 0.028806 22.705333 ( 0.0000, 0.0000, 0.0000) 10 O 1.247729 1.548861 21.380031 ( 0.0000, 0.0000, 0.0000) 11 O 5.165796 1.547834 21.403155 ( 0.0000, 0.0000, 0.0000) 12 O 0.032215 0.072659 25.949146 ( 0.0000, 0.0000, 0.0000) 13 O 4.478846 1.532508 24.731829 ( 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 3.206167 3.119471 20.178926 ( 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 0.042366 2.968991 23.353500 ( 0.0000, 0.0000, 0.0000) 23 O 3.202927 3.109857 22.557435 ( 0.0000, 0.0000, 0.0000) 24 O 1.242971 4.679472 21.427062 ( 0.0000, 0.0000, 0.0000) 25 O 5.172085 4.679662 21.446314 ( 0.0000, 0.0000, 0.0000) 26 O 0.010504 3.146476 25.883149 ( 0.0000, 0.0000, 0.0000) 27 O 4.500235 4.695962 24.737333 ( 0.0000, 0.0000, 0.0000) 28 O 1.996560 4.669369 24.818807 ( 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 3.204769 6.220927 20.163504 ( 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 0.050151 6.196572 23.421938 ( 0.0000, 0.0000, 0.0000) 38 O 3.202333 6.219126 22.792350 ( 0.0000, 0.0000, 0.0000) 39 O 1.253538 7.761360 21.424317 ( 0.0000, 0.0000, 0.0000) 40 O 5.161647 7.761454 21.444390 ( 0.0000, 0.0000, 0.0000) 41 O 0.039297 6.381140 26.020067 ( 0.0000, 0.0000, 0.0000) 42 O 4.470923 7.822097 24.597696 ( 0.0000, 0.0000, 0.0000) 43 O 2.005482 7.823254 24.628086 ( 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 0.010483 -0.000588 21.423471 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206803 1.549426 21.446799 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.238210 0.029244 24.958246 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.048312 1.537670 24.630363 ( 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 0.011489 3.111757 21.462931 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207060 4.687756 21.469173 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.285194 3.164555 25.218265 ( 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 0.011154 6.223937 21.424392 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205483 7.765300 21.485137 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.245899 6.225537 24.873368 ( 0.0000, 0.0000, 0.0000) 69 O 3.283191 6.401853 26.549097 ( 0.0000, 0.0000, 0.0000) 70 O 3.483578 3.134558 26.865826 ( 0.0000, 0.0000, 0.0000) 71 O 3.267237 -0.109260 26.632995 ( 0.0000, 0.0000, 0.0000) 72 O 1.999694 1.550042 24.796463 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.032307 7.919474 24.928882 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.063095 5.012040 24.867019 ( 0.0000, 0.0000, 0.0000) 75 O -0.177197 3.054968 27.306184 ( 0.0000, 0.0000, 0.0000) 76 H -1.177215 3.056404 27.368621 ( 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 08:47:34 -3.94 +inf -551.889157 3 1 iter: 2 08:48:39 -4.33 -3.45 -551.984159 3 1 iter: 3 08:49:45 -4.41 -2.66 -551.883466 2 1 iter: 4 08:50:50 -5.15 -3.33 -551.888081 3 1 iter: 5 08:51:55 -6.01 -3.88 -551.886328 3 1 iter: 6 08:53:01 -6.12 -4.28 -551.885577 2 1 iter: 7 08:54:06 -6.22 -4.20 -551.885471 2 1 iter: 8 08:55:11 -6.46 -4.13 -551.885959 2 1 iter: 9 08:56:16 -6.73 -4.48 -551.885857 2 1 iter: 10 08:57:22 -7.04 -4.43 -551.885996 2 1 iter: 11 08:58:27 -7.20 -4.67 -551.886352 2 1 iter: 12 08:59:32 -7.45 -4.49 -551.886199 2 1 Converged after 12 iterations. Dipole moment: (-69.657882, -49.278591, -0.483941) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.327021 Potential: -610.321079 External: +0.000000 XC: -409.256451 Entropy (-ST): -1.693415 Local: +26.211019 -------------------------- Free energy: -552.732907 Extrapolated: -551.886199 Dipole-layer corrected work functions: 5.685329, 7.153563 eV Fermi level: -6.41945 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52319 0.49224 0 341 -6.45067 0.38496 0 342 -6.43389 0.35736 0 343 -6.39814 0.29796 1 340 -6.51566 0.48237 1 341 -6.46217 0.40347 1 342 -6.44614 0.37756 1 343 -6.40928 0.31640 Gap: 0.025 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 0.00146 0.03480 -0.34341 1 O -0.00442 0.02202 0.51632 2 O -0.46079 -0.00515 -0.65198 3 O 0.45851 -0.00593 -0.65272 4 O -0.00279 -0.00145 -0.00214 5 O -0.01155 -0.10070 0.33114 6 O -0.05102 0.00381 -0.02722 7 O 0.05546 0.00388 -0.01450 8 O -0.00481 -0.00121 -0.00814 9 O 0.00219 -0.00207 0.00368 10 O 0.01127 0.00259 0.00459 11 O -0.00149 -0.00414 -0.00174 12 O -0.00250 0.01709 0.00452 13 O 0.00041 0.00072 -0.02065 14 O -0.00117 -0.01994 -0.33867 15 O -0.00379 -0.01807 0.52388 16 O -0.45417 0.01016 -0.66047 17 O 0.45327 0.01061 -0.66177 18 O -0.00327 0.00612 0.00095 19 O -0.00670 -0.06547 0.35766 20 O -0.02859 -0.00810 -0.06147 21 O 0.03183 -0.00918 -0.04813 22 O -0.00667 -0.00388 0.00045 23 O 0.00146 -0.00152 0.00344 24 O 0.00779 0.00115 0.00812 25 O -0.00035 0.00118 -0.00271 26 O -0.00306 -0.00636 0.06190 27 O 0.00442 0.01177 -0.01815 28 O -0.00733 0.00494 -0.03125 29 O -0.00315 -0.04161 -0.40618 30 O -0.00371 0.00149 0.51195 31 O -0.45250 -0.00328 -0.66864 32 O 0.45299 -0.00386 -0.66998 33 O -0.00211 -0.00161 0.00130 34 O -0.01125 0.00492 0.48106 35 O 0.00948 0.01407 -0.08054 36 O -0.00666 0.01557 -0.06630 37 O -0.00322 0.00515 -0.00832 38 O -0.00016 0.01011 0.00437 39 O 0.00201 -0.00273 0.00423 40 O 0.00140 0.00358 -0.00415 41 O -0.00227 -0.00705 -0.01690 42 O -0.01007 0.00022 -0.00597 43 O 0.00376 -0.00253 0.00143 44 O -0.00061 -0.00893 1.42696 45 O -0.00150 0.00468 1.40306 46 O -0.00056 -0.00087 1.44491 47 Ru -0.00103 -0.00521 1.64598 48 Ru 0.00610 0.03276 -2.37039 49 Ru 0.01590 -0.12608 0.36996 50 Ru -0.00061 0.07556 -0.26653 51 Ru -0.00199 -0.00539 -0.00753 52 Ru -0.00131 0.00551 -0.00969 53 Ru -0.01582 0.01312 -0.01090 54 Ru -0.00126 0.00416 0.00729 55 Ru -0.00092 0.01027 1.64122 56 Ru 0.00381 -0.05125 -2.38913 57 Ru 0.01039 0.07561 0.32712 58 Ru 0.00734 0.04206 -0.25098 59 Ru -0.00720 -0.00484 -0.00991 60 Ru 0.00334 -0.00465 -0.01058 61 Ti 0.00051 0.00604 -0.03982 62 Ru -0.00087 0.00152 1.67033 63 Ru 0.00202 0.02046 -2.40023 64 Ru 0.01156 0.05185 0.31701 65 Ru 0.00620 -0.03123 -0.31372 66 Ru -0.00591 0.00268 -0.01247 67 Ru 0.00444 0.00206 -0.01594 68 Ru 0.00085 0.00243 -0.02518 69 O -0.01008 0.00057 0.01268 70 O -0.02116 0.02003 -0.03274 71 O 0.00307 0.01320 0.00117 72 O -0.00502 -0.00319 -0.05039 73 Ti -0.00397 0.00395 -0.00459 74 Ti -0.00249 0.00670 0.01421 75 O 0.01504 -0.00438 -0.08117 76 H -0.01360 0.00179 -0.00280 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204807 -0.006365 20.171736 ( 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 0.042743 0.028785 23.360676 ( 0.0000, 0.0000, 0.0000) 9 O 3.204936 0.027740 22.704082 ( 0.0000, 0.0000, 0.0000) 10 O 1.248107 1.548040 21.380683 ( 0.0000, 0.0000, 0.0000) 11 O 5.166476 1.546630 21.401385 ( 0.0000, 0.0000, 0.0000) 12 O 0.032111 0.073529 25.949250 ( 0.0000, 0.0000, 0.0000) 13 O 4.477988 1.534270 24.728522 ( 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 3.205308 3.121236 20.177483 ( 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 0.040767 2.967837 23.352057 ( 0.0000, 0.0000, 0.0000) 23 O 3.204827 3.109838 22.555947 ( 0.0000, 0.0000, 0.0000) 24 O 1.242177 4.679785 21.429577 ( 0.0000, 0.0000, 0.0000) 25 O 5.172335 4.678730 21.446533 ( 0.0000, 0.0000, 0.0000) 26 O 0.009739 3.145326 25.881959 ( 0.0000, 0.0000, 0.0000) 27 O 4.501898 4.695702 24.735131 ( 0.0000, 0.0000, 0.0000) 28 O 1.995740 4.670290 24.814449 ( 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 3.204510 6.221256 20.162883 ( 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 0.048508 6.198274 23.418589 ( 0.0000, 0.0000, 0.0000) 38 O 3.207735 6.221111 22.791436 ( 0.0000, 0.0000, 0.0000) 39 O 1.253662 7.760571 21.424246 ( 0.0000, 0.0000, 0.0000) 40 O 5.161524 7.763053 21.443942 ( 0.0000, 0.0000, 0.0000) 41 O 0.038267 6.381378 26.015341 ( 0.0000, 0.0000, 0.0000) 42 O 4.470586 7.821033 24.600037 ( 0.0000, 0.0000, 0.0000) 43 O 2.003389 7.823422 24.630673 ( 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 0.011118 -0.001048 21.423970 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207600 1.549477 21.444329 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.237201 0.030310 24.953549 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.047287 1.537984 24.629927 ( 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 0.011821 3.111377 21.462874 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207258 4.688250 21.468127 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.284641 3.166761 25.209333 ( 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 0.010405 6.224153 21.424670 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205583 7.765412 21.484046 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.245799 6.224837 24.870334 ( 0.0000, 0.0000, 0.0000) 69 O 3.280981 6.403272 26.545286 ( 0.0000, 0.0000, 0.0000) 70 O 3.479591 3.139261 26.857072 ( 0.0000, 0.0000, 0.0000) 71 O 3.269723 -0.103248 26.628559 ( 0.0000, 0.0000, 0.0000) 72 O 1.998201 1.550745 24.789281 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.030344 7.921896 24.926550 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.063047 5.012626 24.864224 ( 0.0000, 0.0000, 0.0000) 75 O -0.177058 3.053363 27.306020 ( 0.0000, 0.0000, 0.0000) 76 H -1.176614 3.056860 27.365402 ( 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 09:02:10 -2.81 +inf -551.925893 3 1 iter: 2 09:03:15 -3.24 -3.00 -552.074059 3 1 iter: 3 09:04:20 -3.45 -2.43 -552.253364 3 1 iter: 4 09:05:26 -3.95 -2.35 -551.899360 3 1 iter: 5 09:06:31 -4.63 -3.36 -551.892449 3 1 iter: 6 09:07:36 -4.89 -3.58 -551.886352 3 1 iter: 7 09:08:41 -5.01 -3.63 -551.884089 3 1 iter: 8 09:09:47 -5.36 -3.53 -551.887991 3 1 iter: 9 09:10:52 -5.46 -3.90 -551.888007 2 1 iter: 10 09:11:57 -5.86 -3.85 -551.886027 2 1 iter: 11 09:13:02 -6.03 -3.75 -551.886549 2 1 iter: 12 09:14:07 -6.03 -3.99 -551.887865 3 1 iter: 13 09:15:06 -6.12 -3.96 -551.887255 2 1 iter: 14 09:16:02 -6.40 -4.14 -551.887062 2 1 iter: 15 09:16:59 -6.77 -4.35 -551.887114 2 1 iter: 16 09:17:55 -6.75 -4.29 -551.886210 2 1 iter: 17 09:18:51 -7.06 -4.10 -551.886716 2 1 iter: 18 09:19:47 -7.53 -4.53 -551.887017 2 1 Converged after 18 iterations. Dipole moment: (-69.346088, -49.633051, -0.484894) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.275054 Potential: -611.087608 External: +0.000000 XC: -409.432742 Entropy (-ST): -1.692459 Local: +26.204508 -------------------------- Free energy: -552.733247 Extrapolated: -551.887017 Dipole-layer corrected work functions: 5.685029, 7.156154 eV Fermi level: -6.42059 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52467 0.49267 0 341 -6.45228 0.38572 0 342 -6.43524 0.35770 0 343 -6.39869 0.29698 1 340 -6.51694 0.48255 1 341 -6.46303 0.40302 1 342 -6.44738 0.37772 1 343 -6.41049 0.31651 Gap: 0.025 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 0.00107 0.03538 -0.34288 1 O -0.00273 0.02210 0.51401 2 O -0.46055 -0.00518 -0.65198 3 O 0.45854 -0.00603 -0.65248 4 O 0.02441 0.00104 0.01479 5 O -0.00857 -0.10307 0.33107 6 O -0.05238 0.00329 -0.02417 7 O 0.05487 0.00508 -0.01570 8 O -0.01825 0.01469 -0.03226 9 O 0.00292 0.01670 0.00577 10 O 0.01796 0.01563 0.00106 11 O -0.01279 0.00539 0.01232 12 O -0.00557 0.02751 0.00532 13 O 0.00817 -0.02146 -0.00368 14 O -0.00134 -0.02175 -0.33833 15 O -0.00320 -0.01780 0.52250 16 O -0.45400 0.01035 -0.66030 17 O 0.45296 0.01083 -0.66151 18 O 0.00330 -0.00858 0.02312 19 O -0.00270 -0.06644 0.35943 20 O -0.02716 -0.00659 -0.06259 21 O 0.03039 -0.00743 -0.04972 22 O 0.00130 0.00475 0.02237 23 O -0.01981 -0.00446 0.01637 24 O 0.02341 -0.00249 -0.01179 25 O -0.00450 0.01488 -0.01323 26 O 0.01153 0.02030 0.08080 27 O -0.00549 0.03712 -0.02051 28 O -0.01696 0.00418 -0.03251 29 O -0.00305 -0.04150 -0.40597 30 O -0.00363 0.00154 0.51024 31 O -0.45241 -0.00345 -0.66859 32 O 0.45288 -0.00404 -0.66971 33 O -0.00022 -0.00638 0.00858 34 O -0.01318 0.00278 0.48450 35 O 0.01025 0.01418 -0.08029 36 O -0.00819 0.01404 -0.06934 37 O 0.01300 -0.00438 0.04217 38 O -0.06088 -0.00638 0.01160 39 O 0.00370 0.00412 0.00857 40 O 0.00413 -0.01450 -0.01043 41 O 0.00691 -0.00532 0.04458 42 O -0.02018 0.02551 -0.03979 43 O 0.02754 -0.00716 -0.02497 44 O -0.00075 -0.00954 1.42875 45 O -0.00139 0.00496 1.40502 46 O -0.00056 -0.00088 1.44663 47 Ru -0.00095 -0.00526 1.64628 48 Ru 0.00522 0.03233 -2.36935 49 Ru 0.01127 -0.12815 0.35464 50 Ru -0.00031 0.07507 -0.26665 51 Ru -0.00120 -0.00231 -0.01842 52 Ru -0.00760 0.00662 -0.00100 53 Ru -0.02154 0.02448 -0.00553 54 Ru -0.00502 0.00301 0.00535 55 Ru -0.00083 0.01025 1.64134 56 Ru 0.00393 -0.05100 -2.38811 57 Ru 0.00871 0.07902 0.31440 58 Ru 0.00693 0.04445 -0.25131 59 Ru -0.00962 -0.00743 -0.01973 60 Ru -0.00091 -0.00885 -0.00803 61 Ti -0.00323 -0.00435 -0.06188 62 Ru -0.00082 0.00171 1.66996 63 Ru 0.00199 0.02050 -2.39956 64 Ru 0.01128 0.05142 0.30980 65 Ru 0.00685 -0.03093 -0.31308 66 Ru -0.00243 0.00050 -0.03087 67 Ru 0.00548 0.00761 -0.02109 68 Ru -0.00419 0.01665 -0.03256 69 O -0.01357 -0.02924 0.04078 70 O -0.00593 -0.02071 0.01487 71 O -0.02181 -0.01726 0.05566 72 O 0.01699 -0.00023 -0.04572 73 Ti 0.00599 0.00443 -0.00044 74 Ti -0.00143 -0.00342 0.02415 75 O 0.01381 0.00018 -0.11758 76 H -0.02697 0.00044 0.01894 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.205760 -0.006202 20.172356 ( 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 0.042488 0.029171 23.360111 ( 0.0000, 0.0000, 0.0000) 9 O 3.204921 0.028187 22.704506 ( 0.0000, 0.0000, 0.0000) 10 O 1.248203 1.548424 21.380519 ( 0.0000, 0.0000, 0.0000) 11 O 5.166160 1.547011 21.402001 ( 0.0000, 0.0000, 0.0000) 12 O 0.032081 0.073567 25.949281 ( 0.0000, 0.0000, 0.0000) 13 O 4.478314 1.533575 24.729385 ( 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 3.205575 3.120671 20.178126 ( 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 0.041218 2.968198 23.352691 ( 0.0000, 0.0000, 0.0000) 23 O 3.204108 3.109800 22.556542 ( 0.0000, 0.0000, 0.0000) 24 O 1.242641 4.679681 21.428778 ( 0.0000, 0.0000, 0.0000) 25 O 5.172228 4.679138 21.446350 ( 0.0000, 0.0000, 0.0000) 26 O 0.010043 3.145815 25.883220 ( 0.0000, 0.0000, 0.0000) 27 O 4.501380 4.696144 24.735531 ( 0.0000, 0.0000, 0.0000) 28 O 1.995805 4.670073 24.815321 ( 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 3.204574 6.221098 20.163160 ( 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 0.049088 6.197756 23.419916 ( 0.0000, 0.0000, 0.0000) 38 O 3.205634 6.220518 22.791816 ( 0.0000, 0.0000, 0.0000) 39 O 1.253668 7.760826 21.424362 ( 0.0000, 0.0000, 0.0000) 40 O 5.161599 7.762475 21.443972 ( 0.0000, 0.0000, 0.0000) 41 O 0.038618 6.381237 26.017028 ( 0.0000, 0.0000, 0.0000) 42 O 4.470471 7.821571 24.598989 ( 0.0000, 0.0000, 0.0000) 43 O 2.004251 7.823305 24.629713 ( 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 0.010918 -0.000960 21.423656 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207299 1.549541 21.445005 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.237246 0.030251 24.954886 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.047532 1.537964 24.630117 ( 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 0.011613 3.111414 21.462689 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207205 4.688007 21.468329 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.284779 3.166121 25.211229 ( 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 0.010574 6.224096 21.424281 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205619 7.765458 21.484126 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.245801 6.225203 24.870965 ( 0.0000, 0.0000, 0.0000) 69 O 3.281467 6.402596 26.546699 ( 0.0000, 0.0000, 0.0000) 70 O 3.480649 3.137792 26.859626 ( 0.0000, 0.0000, 0.0000) 71 O 3.268824 -0.105094 26.630290 ( 0.0000, 0.0000, 0.0000) 72 O 1.998763 1.550519 24.790797 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.030949 7.921257 24.927210 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.063038 5.012426 24.865289 ( 0.0000, 0.0000, 0.0000) 75 O -0.177065 3.053814 27.304759 ( 0.0000, 0.0000, 0.0000) 76 H -1.176966 3.056739 27.366484 ( 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 09:22:01 -3.39 +inf -552.645490 3 1 iter: 2 09:22:57 -1.50 -2.12 -625.664091 34 1 iter: 3 09:23:54 -2.12 -1.21 -560.359182 37 1 iter: 4 09:24:49 -2.07 -1.68 -552.111660 4 1 iter: 5 09:25:46 -2.74 -2.60 -552.019247 4 1 iter: 6 09:26:42 -3.21 -2.64 -551.947706 3 1 iter: 7 09:27:38 -3.16 -2.93 -551.922462 3 1 iter: 8 09:28:37 -3.94 -2.70 -551.893297 3 1 iter: 9 09:29:45 -4.26 -3.58 -551.894235 3 1 iter: 10 09:30:53 -4.60 -3.37 -551.893269 3 1 iter: 11 09:32:00 -4.81 -3.70 -551.890186 2 1 iter: 12 09:33:08 -4.99 -3.81 -551.888980 3 1 iter: 13 09:34:16 -5.25 -3.96 -551.888198 2 1 iter: 14 09:35:24 -5.45 -3.92 -551.886819 2 1 iter: 15 09:36:32 -5.83 -3.96 -551.888926 2 1 iter: 16 09:37:39 -5.95 -3.89 -551.887985 2 1 iter: 17 09:38:47 -5.97 -4.09 -551.886865 2 1 iter: 18 09:39:54 -6.26 -4.34 -551.887069 2 1 iter: 19 09:41:02 -6.55 -4.52 -551.886894 2 1 iter: 20 09:42:10 -6.69 -4.55 -551.886482 2 1 iter: 21 09:43:17 -7.01 -4.14 -551.887009 2 1 iter: 22 09:44:25 -7.10 -4.65 -551.886956 2 1 iter: 23 09:45:32 -7.13 -4.74 -551.886791 2 1 iter: 24 09:46:40 -7.31 -4.56 -551.886983 2 1 iter: 25 09:47:47 -7.64 -4.80 -551.886983 2 1 Converged after 25 iterations. Dipole moment: (-69.430386, -49.565249, -0.483887) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.815920 Potential: -610.711774 External: +0.000000 XC: -409.360405 Entropy (-ST): -1.693625 Local: +26.216088 -------------------------- Free energy: -552.733796 Extrapolated: -551.886983 Dipole-layer corrected work functions: 5.685803, 7.153875 eV Fermi level: -6.41984 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52342 0.49203 0 341 -6.45138 0.38548 0 342 -6.43480 0.35823 0 343 -6.39858 0.29803 1 340 -6.51634 0.48275 1 341 -6.46236 0.40315 1 342 -6.44651 0.37753 1 343 -6.40954 0.31619 Gap: 0.025 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 0.00125 0.03515 -0.34270 1 O -0.00342 0.02201 0.51500 2 O -0.46124 -0.00520 -0.65189 3 O 0.45914 -0.00601 -0.65249 4 O 0.01395 -0.00124 0.00580 5 O -0.00924 -0.10234 0.33058 6 O -0.05189 0.00369 -0.02499 7 O 0.05543 0.00433 -0.01434 8 O -0.01088 0.00405 -0.01630 9 O 0.00184 0.00816 0.00799 10 O 0.01037 0.00852 0.00060 11 O -0.00755 0.00294 0.00595 12 O -0.00300 0.01424 -0.00239 13 O 0.00266 -0.00983 -0.00650 14 O -0.00123 -0.02114 -0.33816 15 O -0.00341 -0.01789 0.52308 16 O -0.45470 0.01035 -0.66026 17 O 0.45371 0.01084 -0.66150 18 O 0.00189 -0.00228 0.01146 19 O -0.00468 -0.06578 0.35782 20 O -0.02821 -0.00724 -0.06165 21 O 0.03144 -0.00823 -0.04869 22 O -0.00287 0.00240 0.00743 23 O -0.01026 -0.00262 0.01866 24 O 0.01126 -0.00185 -0.00738 25 O -0.00338 0.00769 -0.00881 26 O 0.00898 0.01022 0.02217 27 O -0.00403 0.02004 -0.01736 28 O -0.00720 0.00208 -0.02852 29 O -0.00299 -0.04135 -0.40572 30 O -0.00366 0.00152 0.51108 31 O -0.45304 -0.00343 -0.66852 32 O 0.45353 -0.00403 -0.66971 33 O -0.00036 -0.00212 0.00327 34 O -0.01205 0.00389 0.48076 35 O 0.00954 0.01383 -0.08025 36 O -0.00718 0.01483 -0.06721 37 O 0.00466 -0.00338 0.02086 38 O -0.03629 -0.00077 0.00714 39 O 0.00149 0.00251 0.00371 40 O 0.00274 -0.00790 -0.00819 41 O 0.00373 -0.00131 0.01777 42 O -0.00983 0.01180 -0.02364 43 O 0.01337 -0.00180 -0.01348 44 O -0.00068 -0.00944 1.42330 45 O -0.00143 0.00500 1.39952 46 O -0.00054 -0.00089 1.44117 47 Ru -0.00098 -0.00543 1.64772 48 Ru 0.00561 0.03242 -2.37378 49 Ru 0.01155 -0.12781 0.36147 50 Ru -0.00030 0.07486 -0.26808 51 Ru -0.00115 -0.00013 -0.01603 52 Ru -0.00466 0.00457 -0.00354 53 Ru -0.01195 0.01215 0.00627 54 Ru -0.00254 0.00243 -0.00028 55 Ru -0.00086 0.01040 1.64284 56 Ru 0.00384 -0.05102 -2.39276 57 Ru 0.00895 0.07878 0.31985 58 Ru 0.00716 0.04348 -0.25321 59 Ru -0.00687 -0.00311 -0.00821 60 Ru 0.00497 -0.00817 -0.00865 61 Ti 0.00434 0.00897 -0.03227 62 Ru -0.00085 0.00168 1.67163 63 Ru 0.00197 0.02051 -2.40416 64 Ru 0.01102 0.05149 0.31202 65 Ru 0.00701 -0.03053 -0.31481 66 Ru 0.00139 -0.00215 -0.00704 67 Ru 0.00518 0.00461 -0.01046 68 Ru -0.00052 0.01875 -0.01227 69 O -0.01132 -0.02047 0.01227 70 O -0.01202 -0.00732 -0.02581 71 O -0.01547 -0.01265 0.01527 72 O 0.00548 -0.00096 -0.05468 73 Ti 0.00207 -0.00181 -0.00080 74 Ti -0.00553 0.00530 0.01913 75 O -0.00745 -0.00117 -0.05072 76 H -0.01568 0.00040 0.01179 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206060 -0.006238 20.172507 ( 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 0.042221 0.029293 23.359700 ( 0.0000, 0.0000, 0.0000) 9 O 3.204967 0.028387 22.704649 ( 0.0000, 0.0000, 0.0000) 10 O 1.248481 1.548626 21.380548 ( 0.0000, 0.0000, 0.0000) 11 O 5.165983 1.547065 21.402125 ( 0.0000, 0.0000, 0.0000) 12 O 0.032000 0.073943 25.949244 ( 0.0000, 0.0000, 0.0000) 13 O 4.478379 1.533346 24.729191 ( 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 3.205606 3.120633 20.178418 ( 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 0.041132 2.968238 23.352895 ( 0.0000, 0.0000, 0.0000) 23 O 3.203881 3.109731 22.556932 ( 0.0000, 0.0000, 0.0000) 24 O 1.242926 4.679645 21.428652 ( 0.0000, 0.0000, 0.0000) 25 O 5.172157 4.679320 21.446147 ( 0.0000, 0.0000, 0.0000) 26 O 0.010219 3.146074 25.883945 ( 0.0000, 0.0000, 0.0000) 27 O 4.501312 4.696662 24.735080 ( 0.0000, 0.0000, 0.0000) 28 O 1.995592 4.670151 24.814568 ( 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 3.204560 6.221046 20.163257 ( 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 0.049190 6.197709 23.420428 ( 0.0000, 0.0000, 0.0000) 38 O 3.204833 6.220516 22.791969 ( 0.0000, 0.0000, 0.0000) 39 O 1.253717 7.760876 21.424466 ( 0.0000, 0.0000, 0.0000) 40 O 5.161661 7.762302 21.443776 ( 0.0000, 0.0000, 0.0000) 41 O 0.038693 6.381202 26.017409 ( 0.0000, 0.0000, 0.0000) 42 O 4.470203 7.821872 24.598449 ( 0.0000, 0.0000, 0.0000) 43 O 2.004563 7.823252 24.629428 ( 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 0.010911 -0.000988 21.423313 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207205 1.549657 21.444863 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.236917 0.030591 24.954923 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.047430 1.538037 24.630105 ( 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 0.011457 3.111324 21.462463 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207302 4.687820 21.468107 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.284835 3.166356 25.210135 ( 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 0.010566 6.224049 21.424058 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205740 7.765585 21.483830 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.245777 6.225614 24.870638 ( 0.0000, 0.0000, 0.0000) 69 O 3.281149 6.402114 26.546894 ( 0.0000, 0.0000, 0.0000) 70 O 3.480342 3.137672 26.858982 ( 0.0000, 0.0000, 0.0000) 71 O 3.268502 -0.105262 26.630608 ( 0.0000, 0.0000, 0.0000) 72 O 1.998901 1.550511 24.789438 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.030959 7.921301 24.927139 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.062921 5.012528 24.865663 ( 0.0000, 0.0000, 0.0000) 75 O -0.177270 3.053757 27.303318 ( 0.0000, 0.0000, 0.0000) 76 H -1.177258 3.056760 27.366689 ( 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 09:50:32 -4.32 +inf -551.926911 3 1 iter: 2 09:51:40 -3.11 -2.89 -554.602447 3 1 iter: 3 09:52:48 -3.36 -1.85 -551.916972 3 1 iter: 4 09:53:55 -3.87 -2.87 -551.889155 3 1 iter: 5 09:55:03 -4.47 -3.81 -551.889580 3 1 iter: 6 09:56:10 -5.00 -4.00 -551.887581 3 1 iter: 7 09:57:18 -5.41 -4.26 -551.886833 2 1 iter: 8 09:58:26 -5.60 -4.21 -551.888353 2 1 iter: 9 09:59:35 -6.10 -4.03 -551.887790 2 1 iter: 10 10:00:42 -6.23 -4.37 -551.887783 2 1 iter: 11 10:01:49 -6.52 -4.39 -551.887250 2 1 iter: 12 10:02:57 -6.70 -4.64 -551.887563 2 1 iter: 13 10:04:05 -6.95 -4.76 -551.887146 2 1 iter: 14 10:05:08 -7.28 -4.53 -551.887658 2 1 iter: 15 10:06:13 -7.44 -4.50 -551.887360 2 1 Converged after 15 iterations. Dipole moment: (-69.407471, -49.606776, -0.483814) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.803463 Potential: -610.701714 External: +0.000000 XC: -409.360239 Entropy (-ST): -1.693666 Local: +26.217963 -------------------------- Free energy: -552.734193 Extrapolated: -551.887360 Dipole-layer corrected work functions: 5.685797, 7.153647 eV Fermi level: -6.41972 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52351 0.49230 0 341 -6.45156 0.38596 0 342 -6.43467 0.35820 0 343 -6.39841 0.29795 1 340 -6.51605 0.48252 1 341 -6.46225 0.40317 1 342 -6.44652 0.37773 1 343 -6.40949 0.31630 Gap: 0.025 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 0.00130 0.03483 -0.34254 1 O -0.00358 0.02195 0.51560 2 O -0.46130 -0.00528 -0.65211 3 O 0.45913 -0.00608 -0.65274 4 O 0.01175 -0.00156 0.00276 5 O -0.00878 -0.10179 0.33051 6 O -0.05168 0.00391 -0.02485 7 O 0.05537 0.00415 -0.01373 8 O -0.00950 0.00043 -0.01015 9 O 0.00205 0.00615 0.00077 10 O 0.00413 0.00492 -0.00243 11 O -0.00486 0.00306 0.00220 12 O -0.00051 0.00948 -0.00581 13 O 0.00103 -0.00362 -0.00298 14 O -0.00121 -0.02083 -0.33792 15 O -0.00339 -0.01792 0.52382 16 O -0.45472 0.01043 -0.66049 17 O 0.45377 0.01088 -0.66172 18 O 0.00266 -0.00139 0.00742 19 O -0.00527 -0.06658 0.35864 20 O -0.02814 -0.00738 -0.06145 21 O 0.03130 -0.00831 -0.04864 22 O -0.00523 0.00370 0.00417 23 O -0.00550 -0.00148 0.01452 24 O 0.00502 -0.00162 -0.00843 25 O -0.00217 0.00491 -0.00807 26 O 0.00933 0.00671 -0.01501 27 O -0.00087 0.01124 -0.01530 28 O -0.00660 0.00104 -0.02677 29 O -0.00301 -0.04156 -0.40568 30 O -0.00358 0.00157 0.51151 31 O -0.45307 -0.00339 -0.66869 32 O 0.45354 -0.00402 -0.66993 33 O 0.00017 -0.00042 0.00162 34 O -0.01156 0.00395 0.48067 35 O 0.00947 0.01368 -0.08039 36 O -0.00717 0.01492 -0.06697 37 O 0.00237 0.00075 0.01121 38 O -0.02893 -0.00153 -0.00207 39 O 0.00022 0.00253 0.00083 40 O 0.00278 -0.00746 -0.00844 41 O 0.00264 0.00633 0.01676 42 O -0.00419 0.00964 -0.01795 43 O 0.00247 0.00252 -0.01067 44 O -0.00065 -0.00943 1.42521 45 O -0.00144 0.00494 1.40161 46 O -0.00052 -0.00083 1.44295 47 Ru -0.00098 -0.00558 1.64693 48 Ru 0.00574 0.03217 -2.37262 49 Ru 0.01222 -0.12772 0.36115 50 Ru -0.00034 0.07489 -0.26763 51 Ru 0.00029 0.00434 -0.00968 52 Ru -0.00253 0.00156 0.00579 53 Ru -0.00298 0.00465 0.01534 54 Ru -0.00200 0.00473 -0.00635 55 Ru -0.00086 0.01039 1.64214 56 Ru 0.00377 -0.05075 -2.39151 57 Ru 0.00908 0.07838 0.32022 58 Ru 0.00731 0.04348 -0.25255 59 Ru -0.00157 0.00149 -0.00030 60 Ru 0.00094 -0.00419 0.00143 61 Ti 0.00565 0.01251 -0.01940 62 Ru -0.00085 0.00182 1.67094 63 Ru 0.00192 0.02050 -2.40326 64 Ru 0.01074 0.05172 0.31195 65 Ru 0.00702 -0.03052 -0.31472 66 Ru 0.00592 -0.00269 0.00150 67 Ru 0.00189 0.00333 0.00094 68 Ru -0.00315 0.01498 0.00333 69 O -0.01370 -0.02320 -0.00555 70 O -0.01630 -0.00648 -0.04133 71 O -0.01560 -0.00799 -0.00097 72 O 0.00071 0.00324 -0.05076 73 Ti 0.00111 -0.00419 0.00170 74 Ti -0.00314 0.00246 0.01370 75 O -0.01254 -0.00220 -0.00744 76 H -0.01214 0.00066 0.00400 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206442 -0.006454 20.172557 ( 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 0.041492 0.029409 23.358799 ( 0.0000, 0.0000, 0.0000) 9 O 3.205146 0.028759 22.704564 ( 0.0000, 0.0000, 0.0000) 10 O 1.249169 1.548974 21.380647 ( 0.0000, 0.0000, 0.0000) 11 O 5.165660 1.547024 21.402052 ( 0.0000, 0.0000, 0.0000) 12 O 0.031821 0.075112 25.949046 ( 0.0000, 0.0000, 0.0000) 13 O 4.478368 1.533165 24.728135 ( 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 3.205575 3.120850 20.178906 ( 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 0.040508 2.968207 23.353151 ( 0.0000, 0.0000, 0.0000) 23 O 3.203690 3.109557 22.557648 ( 0.0000, 0.0000, 0.0000) 24 O 1.243444 4.679597 21.428677 ( 0.0000, 0.0000, 0.0000) 25 O 5.172023 4.679614 21.445585 ( 0.0000, 0.0000, 0.0000) 26 O 0.010635 3.146568 25.884755 ( 0.0000, 0.0000, 0.0000) 27 O 4.501529 4.697913 24.733380 ( 0.0000, 0.0000, 0.0000) 28 O 1.994785 4.670535 24.811542 ( 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 3.204491 6.221001 20.163373 ( 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 0.049139 6.198035 23.421074 ( 0.0000, 0.0000, 0.0000) 38 O 3.203614 6.220818 22.791932 ( 0.0000, 0.0000, 0.0000) 39 O 1.253845 7.760889 21.424669 ( 0.0000, 0.0000, 0.0000) 40 O 5.161835 7.762067 21.443079 ( 0.0000, 0.0000, 0.0000) 41 O 0.038701 6.381422 26.017765 ( 0.0000, 0.0000, 0.0000) 42 O 4.469507 7.822551 24.597414 ( 0.0000, 0.0000, 0.0000) 43 O 2.004757 7.823261 24.629110 ( 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 0.011068 -0.000993 21.422586 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207140 1.549912 21.444312 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.236045 0.031600 24.954351 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.046936 1.538348 24.629778 ( 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 0.011247 3.111125 21.462015 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207452 4.687503 21.467608 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.284906 3.167544 25.205507 ( 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 0.010562 6.223946 21.423673 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205997 7.765948 21.483119 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.245562 6.226560 24.869428 ( 0.0000, 0.0000, 0.0000) 69 O 3.279675 6.400796 26.546297 ( 0.0000, 0.0000, 0.0000) 70 O 3.478515 3.138142 26.854989 ( 0.0000, 0.0000, 0.0000) 71 O 3.267964 -0.104486 26.630317 ( 0.0000, 0.0000, 0.0000) 72 O 1.998916 1.550794 24.784192 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.030601 7.921816 24.926569 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.062668 5.012841 24.866065 ( 0.0000, 0.0000, 0.0000) 75 O -0.177801 3.053257 27.300300 ( 0.0000, 0.0000, 0.0000) 76 H -1.178056 3.056916 27.366438 ( 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 10:08:50 -3.47 +inf -551.957944 3 1 iter: 2 10:09:55 -2.80 -2.75 -557.205092 3 1 iter: 3 10:11:00 -3.06 -1.72 -551.956310 3 1 iter: 4 10:12:05 -3.49 -2.70 -551.892987 3 1 iter: 5 10:13:11 -4.11 -3.47 -551.892937 3 1 iter: 6 10:14:16 -4.70 -3.69 -551.889109 3 1 iter: 7 10:15:21 -5.11 -3.95 -551.887283 2 1 iter: 8 10:16:26 -5.26 -3.84 -551.889285 2 1 iter: 9 10:17:31 -5.61 -3.86 -551.888756 2 1 iter: 10 10:18:36 -5.67 -4.03 -551.888733 2 1 iter: 11 10:19:41 -6.00 -4.05 -551.887261 3 1 iter: 12 10:20:46 -6.19 -4.14 -551.888166 3 1 iter: 13 10:21:51 -6.48 -4.47 -551.887588 2 1 iter: 14 10:22:56 -6.81 -4.35 -551.888527 2 1 iter: 15 10:24:01 -6.80 -4.13 -551.887664 2 1 iter: 16 10:25:06 -7.04 -4.47 -551.887703 2 1 iter: 17 10:26:11 -7.31 -4.57 -551.887783 2 1 iter: 18 10:27:16 -7.42 -4.84 -551.887959 2 1 Converged after 18 iterations. Dipole moment: (-69.302977, -49.793456, -0.483524) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.859654 Potential: -610.726141 External: +0.000000 XC: -409.390236 Entropy (-ST): -1.693581 Local: +26.215554 -------------------------- Free energy: -552.734749 Extrapolated: -551.887959 Dipole-layer corrected work functions: 5.685564, 7.152535 eV Fermi level: -6.41905 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52332 0.49292 0 341 -6.45160 0.38712 0 342 -6.43390 0.35804 0 343 -6.39751 0.29756 1 340 -6.51496 0.48196 1 341 -6.46157 0.40315 1 342 -6.44613 0.37819 1 343 -6.40897 0.31655 Gap: 0.025 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 0.00132 0.03467 -0.34243 1 O -0.00381 0.02220 0.51456 2 O -0.46109 -0.00521 -0.65221 3 O 0.45886 -0.00599 -0.65285 4 O 0.00727 0.00264 -0.00512 5 O -0.00758 -0.10128 0.32564 6 O -0.05167 0.00431 -0.02403 7 O 0.05562 0.00423 -0.01221 8 O -0.00572 -0.00597 0.00483 9 O 0.00139 -0.00097 -0.00991 10 O -0.01143 -0.00266 -0.00684 11 O 0.00103 0.00229 -0.00306 12 O 0.00474 -0.00414 -0.01253 13 O -0.00635 0.00381 0.00762 14 O -0.00117 -0.02070 -0.33811 15 O -0.00333 -0.01795 0.52270 16 O -0.45445 0.01036 -0.66058 17 O 0.45353 0.01079 -0.66182 18 O 0.00346 -0.00277 -0.00615 19 O -0.00537 -0.06798 0.35696 20 O -0.02826 -0.00740 -0.06063 21 O 0.03129 -0.00832 -0.04804 22 O -0.00681 0.00650 -0.01290 23 O 0.00188 0.00150 0.00143 24 O -0.00860 -0.00211 -0.01133 25 O 0.00096 -0.00092 -0.00636 26 O 0.01762 0.00295 -0.10788 27 O 0.00178 -0.00280 -0.00699 28 O 0.00056 0.01086 -0.01538 29 O -0.00298 -0.04200 -0.40554 30 O -0.00343 0.00124 0.51022 31 O -0.45277 -0.00338 -0.66877 32 O 0.45327 -0.00403 -0.67003 33 O 0.00114 0.00168 -0.00353 34 O -0.01060 0.00355 0.47781 35 O 0.00920 0.01326 -0.07988 36 O -0.00688 0.01478 -0.06626 37 O -0.00070 0.00587 -0.01070 38 O -0.01313 -0.00259 -0.02044 39 O -0.00193 0.00235 -0.00499 40 O 0.00268 -0.00512 -0.00687 41 O 0.00041 0.02016 0.00842 42 O 0.00314 0.00505 -0.00748 43 O -0.01624 0.01275 -0.01119 44 O -0.00063 -0.00900 1.42598 45 O -0.00141 0.00493 1.40229 46 O -0.00044 -0.00120 1.44361 47 Ru -0.00098 -0.00542 1.64612 48 Ru 0.00588 0.03215 -2.37130 49 Ru 0.01309 -0.12803 0.35970 50 Ru -0.00069 0.07556 -0.26969 51 Ru 0.00008 0.00938 -0.00158 52 Ru 0.00058 -0.00281 0.02051 53 Ru 0.01017 -0.00469 0.02176 54 Ru 0.00020 0.00370 -0.01871 55 Ru -0.00084 0.01038 1.64151 56 Ru 0.00362 -0.05061 -2.39008 57 Ru 0.00883 0.07861 0.32031 58 Ru 0.00738 0.04368 -0.25354 59 Ru 0.00603 0.00951 0.01296 60 Ru -0.00409 0.00137 0.01466 61 Ti 0.00203 0.01579 -0.01594 62 Ru -0.00084 0.00163 1.67018 63 Ru 0.00181 0.02039 -2.40172 64 Ru 0.01036 0.05187 0.31226 65 Ru 0.00666 -0.03075 -0.31647 66 Ru 0.01358 -0.00270 0.01555 67 Ru -0.00222 0.00038 0.01682 68 Ru -0.00970 0.01082 0.02119 69 O -0.02203 -0.02816 -0.02949 70 O -0.01345 -0.00785 -0.04507 71 O -0.01653 -0.00264 -0.01345 72 O -0.00081 0.01118 -0.00035 73 Ti 0.00168 -0.00741 0.00663 74 Ti 0.00076 0.00622 0.00833 75 O -0.03504 -0.00322 0.10717 76 H 0.00300 0.00062 -0.01009 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206485 -0.006510 20.172405 ( 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 0.041215 0.029351 23.358619 ( 0.0000, 0.0000, 0.0000) 9 O 3.205225 0.028802 22.704347 ( 0.0000, 0.0000, 0.0000) 10 O 1.249275 1.549008 21.380652 ( 0.0000, 0.0000, 0.0000) 11 O 5.165613 1.546962 21.401897 ( 0.0000, 0.0000, 0.0000) 12 O 0.031811 0.075502 25.948864 ( 0.0000, 0.0000, 0.0000) 13 O 4.478231 1.533231 24.727690 ( 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 3.205547 3.120979 20.178883 ( 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 0.040153 2.968202 23.352965 ( 0.0000, 0.0000, 0.0000) 23 O 3.203758 3.109517 22.557746 ( 0.0000, 0.0000, 0.0000) 24 O 1.243474 4.679572 21.428714 ( 0.0000, 0.0000, 0.0000) 25 O 5.172006 4.679639 21.445351 ( 0.0000, 0.0000, 0.0000) 26 O 0.010923 3.146713 25.883873 ( 0.0000, 0.0000, 0.0000) 27 O 4.501713 4.698295 24.732640 ( 0.0000, 0.0000, 0.0000) 28 O 1.994490 4.670886 24.810172 ( 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 3.204467 6.221020 20.163319 ( 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 0.049027 6.198309 23.420955 ( 0.0000, 0.0000, 0.0000) 38 O 3.203419 6.220995 22.791636 ( 0.0000, 0.0000, 0.0000) 39 O 1.253875 7.760871 21.424676 ( 0.0000, 0.0000, 0.0000) 40 O 5.161913 7.762036 21.442762 ( 0.0000, 0.0000, 0.0000) 41 O 0.038645 6.381721 26.017681 ( 0.0000, 0.0000, 0.0000) 42 O 4.469274 7.822764 24.597145 ( 0.0000, 0.0000, 0.0000) 43 O 2.004529 7.823409 24.629022 ( 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 0.011152 -0.000937 21.422355 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207174 1.549974 21.444182 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.235794 0.031986 24.953972 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.046713 1.538446 24.629454 ( 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 0.011264 3.111122 21.461979 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207456 4.687449 21.467516 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.284864 3.168187 25.203155 ( 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 0.010649 6.223914 21.423692 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206063 7.766074 21.482970 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.245360 6.226909 24.868874 ( 0.0000, 0.0000, 0.0000) 69 O 3.278813 6.400167 26.545691 ( 0.0000, 0.0000, 0.0000) 70 O 3.477567 3.138467 26.852842 ( 0.0000, 0.0000, 0.0000) 71 O 3.267769 -0.103888 26.629925 ( 0.0000, 0.0000, 0.0000) 72 O 1.998863 1.551061 24.782260 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.030390 7.922060 24.926307 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.062603 5.013099 24.866118 ( 0.0000, 0.0000, 0.0000) 75 O -0.178185 3.052970 27.300427 ( 0.0000, 0.0000, 0.0000) 76 H -1.178322 3.057000 27.366038 ( 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 10:29:42 -4.15 +inf -551.893216 3 1 iter: 2 10:30:38 -3.36 -3.02 -553.298502 3 1 iter: 3 10:31:34 -3.56 -2.06 -551.894633 3 1 iter: 4 10:32:30 -4.32 -3.65 -551.890241 3 1 iter: 5 10:33:26 -4.91 -3.95 -551.889526 2 1 iter: 6 10:34:21 -5.31 -4.26 -551.888723 2 1 iter: 7 10:35:17 -5.79 -4.34 -551.888789 2 1 iter: 8 10:36:13 -6.00 -4.44 -551.888276 2 1 iter: 9 10:37:09 -6.40 -4.58 -551.888367 2 1 iter: 10 10:38:05 -6.69 -4.68 -551.888177 2 1 iter: 11 10:39:01 -6.98 -4.65 -551.888509 2 1 iter: 12 10:39:57 -7.05 -4.71 -551.888167 2 1 iter: 13 10:40:53 -7.37 -4.82 -551.888430 2 1 iter: 14 10:42:00 -7.71 -4.74 -551.888284 2 1 Converged after 14 iterations. Dipole moment: (-69.261076, -49.877191, -0.483291) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +442.953674 Potential: -610.803344 External: +0.000000 XC: -409.402101 Entropy (-ST): -1.693644 Local: +26.210309 -------------------------- Free energy: -552.735106 Extrapolated: -551.888284 Dipole-layer corrected work functions: 5.685668, 7.151930 eV Fermi level: -6.41880 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52307 0.49292 0 341 -6.45147 0.38731 0 342 -6.43383 0.35833 0 343 -6.39733 0.29769 1 340 -6.51477 0.48204 1 341 -6.46134 0.40318 1 342 -6.44589 0.37822 1 343 -6.40869 0.31650 Gap: 0.025 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 0.00137 0.03465 -0.34330 1 O -0.00382 0.02209 0.51385 2 O -0.46120 -0.00524 -0.65218 3 O 0.45898 -0.00600 -0.65279 4 O 0.00663 0.00301 -0.00526 5 O -0.00706 -0.10097 0.32372 6 O -0.05195 0.00442 -0.02473 7 O 0.05590 0.00426 -0.01274 8 O -0.00615 -0.00652 0.00383 9 O 0.00115 -0.00205 -0.00853 10 O -0.01100 -0.00229 -0.00781 11 O 0.00134 0.00339 -0.00426 12 O 0.00549 -0.00680 -0.01524 13 O -0.00629 0.00284 0.00713 14 O -0.00113 -0.02067 -0.33896 15 O -0.00328 -0.01787 0.52217 16 O -0.45458 0.01041 -0.66051 17 O 0.45364 0.01083 -0.66175 18 O 0.00345 -0.00326 -0.00614 19 O -0.00501 -0.06817 0.35601 20 O -0.02844 -0.00733 -0.06153 21 O 0.03142 -0.00818 -0.04888 22 O -0.00707 0.00694 -0.01780 23 O 0.00221 0.00202 0.00320 24 O -0.00734 -0.00170 -0.01188 25 O 0.00103 -0.00054 -0.00649 26 O 0.01063 0.00315 -0.05815 27 O 0.00189 -0.00109 -0.00855 28 O 0.00024 0.01459 -0.01736 29 O -0.00290 -0.04201 -0.40648 30 O -0.00340 0.00125 0.50945 31 O -0.45286 -0.00341 -0.66871 32 O 0.45338 -0.00404 -0.66995 33 O 0.00068 0.00171 -0.00362 34 O -0.00986 0.00310 0.47678 35 O 0.00898 0.01316 -0.08081 36 O -0.00671 0.01471 -0.06714 37 O -0.00118 0.00538 -0.01009 38 O -0.01197 -0.00255 -0.02015 39 O -0.00143 0.00362 -0.00628 40 O 0.00246 -0.00445 -0.00681 41 O -0.00046 0.02060 0.00846 42 O 0.00234 0.00260 -0.00572 43 O -0.01717 0.01339 -0.01242 44 O -0.00063 -0.00914 1.42523 45 O -0.00140 0.00502 1.40157 46 O -0.00042 -0.00117 1.44279 47 Ru -0.00098 -0.00552 1.64643 48 Ru 0.00587 0.03205 -2.37187 49 Ru 0.01325 -0.12821 0.35735 50 Ru -0.00083 0.07547 -0.27215 51 Ru -0.00155 0.00659 -0.00136 52 Ru -0.00026 -0.00358 0.01757 53 Ru 0.01093 -0.00504 0.01393 54 Ru -0.00001 -0.00047 -0.02069 55 Ru -0.00083 0.01042 1.64182 56 Ru 0.00358 -0.05049 -2.39064 57 Ru 0.00869 0.07880 0.31778 58 Ru 0.00718 0.04412 -0.25553 59 Ru 0.00508 0.00846 0.00947 60 Ru -0.00524 0.00196 0.00922 61 Ti 0.00049 0.01504 -0.01381 62 Ru -0.00083 0.00169 1.67047 63 Ru 0.00179 0.02037 -2.40254 64 Ru 0.01022 0.05192 0.31098 65 Ru 0.00642 -0.03101 -0.31851 66 Ru 0.01106 -0.00159 0.01204 67 Ru -0.00253 0.00012 0.01236 68 Ru -0.00933 0.01053 0.01056 69 O -0.02927 -0.03083 -0.02795 70 O -0.01748 -0.00810 -0.05329 71 O -0.01721 -0.00264 -0.00965 72 O 0.00165 0.00805 0.01274 73 Ti 0.00139 -0.00749 0.00529 74 Ti 0.00086 0.00870 0.00671 75 O -0.02131 0.00235 0.05687 76 H -0.00045 0.00070 -0.01450 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206998 -0.007472 20.169952 ( 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 0.036663 0.028362 23.355508 ( 0.0000, 0.0000, 0.0000) 9 O 3.206500 0.029426 22.700919 ( 0.0000, 0.0000, 0.0000) 10 O 1.251222 1.549600 21.380733 ( 0.0000, 0.0000, 0.0000) 11 O 5.164854 1.545956 21.399205 ( 0.0000, 0.0000, 0.0000) 12 O 0.031639 0.081780 25.945783 ( 0.0000, 0.0000, 0.0000) 13 O 4.476048 1.534280 24.720134 ( 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 3.205036 3.123175 20.178611 ( 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 0.034278 2.968033 23.349759 ( 0.0000, 0.0000, 0.0000) 23 O 3.204933 3.108876 22.559533 ( 0.0000, 0.0000, 0.0000) 24 O 1.244121 4.679233 21.429480 ( 0.0000, 0.0000, 0.0000) 25 O 5.171737 4.680082 21.441529 ( 0.0000, 0.0000, 0.0000) 26 O 0.014958 3.149043 25.873821 ( 0.0000, 0.0000, 0.0000) 27 O 4.504810 4.704723 24.720292 ( 0.0000, 0.0000, 0.0000) 28 O 1.989523 4.676784 24.787380 ( 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 3.204010 6.221327 20.162508 ( 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 0.047082 6.202776 23.419140 ( 0.0000, 0.0000, 0.0000) 38 O 3.200554 6.224031 22.786974 ( 0.0000, 0.0000, 0.0000) 39 O 1.254443 7.760611 21.424752 ( 0.0000, 0.0000, 0.0000) 40 O 5.163150 7.761664 21.437576 ( 0.0000, 0.0000, 0.0000) 41 O 0.037622 6.386500 26.016154 ( 0.0000, 0.0000, 0.0000) 42 O 4.465357 7.826047 24.592963 ( 0.0000, 0.0000, 0.0000) 43 O 2.000800 7.825775 24.627699 ( 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 0.012456 -0.000305 21.418637 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207684 1.550946 21.441591 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.231592 0.038315 24.947069 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.042976 1.539901 24.624100 ( 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 0.011427 3.110929 21.461039 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207507 4.686607 21.465474 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.284114 3.178718 25.164573 ( 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 0.011734 6.223467 21.423613 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207145 7.768144 21.480019 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.242196 6.232591 24.859226 ( 0.0000, 0.0000, 0.0000) 69 O 3.264201 6.389858 26.535605 ( 0.0000, 0.0000, 0.0000) 70 O 3.461655 3.144070 26.816815 ( 0.0000, 0.0000, 0.0000) 71 O 3.264735 -0.093811 26.623614 ( 0.0000, 0.0000, 0.0000) 72 O 1.998088 1.555115 24.750872 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.026809 7.926284 24.921732 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.061528 5.017274 24.866618 ( 0.0000, 0.0000, 0.0000) 75 O -0.183712 3.048620 27.297853 ( 0.0000, 0.0000, 0.0000) 76 H -1.182614 3.058404 27.359151 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:44:44 -1.80 +inf -553.153313 3 1 iter: 2 10:45:52 -1.42 -2.09 -627.789784 37 1 iter: 3 10:47:00 -1.68 -1.25 -552.188950 37 1 iter: 4 10:48:08 -2.50 -2.55 -551.958186 3 1 iter: 5 10:49:16 -3.02 -2.93 -551.926662 2 1 iter: 6 10:50:24 -3.59 -3.02 -551.908953 3 1 iter: 7 10:51:32 -3.86 -3.01 -551.897957 2 1 iter: 8 10:52:40 -3.76 -3.08 -551.910280 3 1 iter: 9 10:53:48 -4.08 -3.04 -551.938158 2 1 iter: 10 10:54:56 -3.85 -2.67 -551.894523 2 1 iter: 11 10:56:03 -4.34 -3.40 -551.888142 3 1 iter: 12 10:57:11 -4.20 -3.36 -551.895947 3 1 iter: 13 10:58:18 -4.66 -3.33 -551.889954 3 1 iter: 14 10:59:26 -4.79 -3.61 -551.893280 3 1 iter: 15 11:00:33 -5.09 -3.50 -551.889445 2 1 iter: 16 11:01:41 -5.30 -3.35 -551.890409 3 1 iter: 17 11:02:48 -5.58 -3.78 -551.890477 2 1 iter: 18 11:03:56 -5.63 -3.91 -551.889582 2 1 iter: 19 11:05:03 -5.98 -4.15 -551.889285 2 1 iter: 20 11:06:11 -6.33 -4.24 -551.890001 2 1 iter: 21 11:07:18 -6.53 -4.24 -551.889082 2 1 iter: 22 11:08:25 -6.73 -4.07 -551.889419 2 1 iter: 23 11:09:32 -6.67 -4.30 -551.889678 2 1 iter: 24 11:10:40 -6.72 -4.49 -551.889439 2 1 iter: 25 11:11:47 -6.95 -4.44 -551.889657 2 1 iter: 26 11:12:54 -6.99 -4.63 -551.890042 2 1 iter: 27 11:14:02 -7.40 -4.48 -551.889597 2 1 Converged after 27 iterations. Dipole moment: (-68.513171, -51.240806, -0.483273) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.442979 Potential: -612.033004 External: +0.000000 XC: -409.644400 Entropy (-ST): -1.692280 Local: +26.190968 -------------------------- Free energy: -552.735737 Extrapolated: -551.889597 Dipole-layer corrected work functions: 5.685925, 7.152134 eV Fermi level: -6.41903 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52459 0.49457 0 341 -6.45434 0.39159 0 342 -6.43502 0.35994 0 343 -6.39682 0.29646 1 340 -6.51430 0.48111 1 341 -6.46174 0.40345 1 342 -6.44659 0.37898 1 343 -6.40913 0.31685 Gap: 0.026 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 0.00151 0.03425 -0.34384 1 O -0.00409 0.02157 0.50940 2 O -0.46111 -0.00534 -0.65324 3 O 0.45876 -0.00595 -0.65385 4 O -0.00432 0.02853 0.01086 5 O 0.00042 -0.09656 0.29626 6 O -0.05111 0.00633 -0.02434 7 O 0.05568 0.00517 -0.01073 8 O 0.01625 -0.00381 0.02125 9 O -0.00713 -0.01720 0.00018 10 O -0.03082 -0.00839 -0.01323 11 O 0.01431 0.01550 -0.00778 12 O 0.00909 -0.05530 -0.04314 13 O 0.00897 0.00699 0.00634 14 O -0.00088 -0.02136 -0.33911 15 O -0.00271 -0.01722 0.51872 16 O -0.45433 0.01078 -0.66139 17 O 0.45347 0.01099 -0.66259 18 O 0.00876 -0.01997 -0.01322 19 O -0.00022 -0.07317 0.34648 20 O -0.02735 -0.00626 -0.06263 21 O 0.03008 -0.00705 -0.05047 22 O 0.00756 0.01234 -0.03856 23 O 0.01053 0.01289 -0.00254 24 O -0.01280 0.00222 -0.01741 25 O 0.01084 -0.00000 0.01498 26 O -0.05124 -0.03278 0.20230 27 O -0.00972 0.03479 -0.00375 28 O 0.05581 0.02857 -0.02250 29 O -0.00243 -0.04214 -0.40716 30 O -0.00281 0.00060 0.50428 31 O -0.45259 -0.00357 -0.66956 32 O 0.45321 -0.00428 -0.67092 33 O -0.00117 -0.00024 0.01196 34 O -0.00061 -0.00200 0.47168 35 O 0.00943 0.01106 -0.08256 36 O -0.00716 0.01359 -0.06862 37 O -0.00179 -0.00231 -0.01125 38 O 0.03545 -0.02201 -0.02361 39 O -0.00146 0.01790 -0.01959 40 O -0.00437 0.00390 0.02546 41 O -0.00607 0.03495 0.00934 42 O -0.00079 -0.00376 0.02428 43 O -0.04011 0.04538 -0.03056 44 O -0.00056 -0.00932 1.42566 45 O -0.00104 0.00557 1.40181 46 O -0.00009 -0.00178 1.44225 47 Ru -0.00079 -0.00617 1.64615 48 Ru 0.00587 0.03072 -2.37442 49 Ru 0.01456 -0.13018 0.34063 50 Ru -0.00342 0.07952 -0.28160 51 Ru -0.01809 -0.01042 0.01587 52 Ru 0.00410 -0.02309 0.00886 53 Ru 0.02382 0.00378 0.00207 54 Ru 0.01226 -0.01071 -0.05062 55 Ru -0.00059 0.01058 1.64132 56 Ru 0.00282 -0.04881 -2.39216 57 Ru 0.00723 0.08260 0.31099 58 Ru 0.00437 0.04890 -0.25770 59 Ru -0.00394 0.01928 -0.00936 60 Ru -0.01054 0.02429 -0.00760 61 Ti -0.03899 -0.01673 0.09120 62 Ru -0.00060 0.00210 1.66975 63 Ru 0.00131 0.02000 -2.40550 64 Ru 0.00947 0.05351 0.30897 65 Ru 0.00293 -0.03749 -0.32405 66 Ru -0.00305 0.00815 0.01579 67 Ru -0.00575 -0.01042 0.00053 68 Ru -0.01749 -0.01052 -0.05506 69 O -0.01191 0.00993 0.08331 70 O 0.00322 -0.00949 -0.06595 71 O -0.04023 0.03421 -0.02466 72 O 0.00287 -0.03172 0.19694 73 Ti 0.01057 0.00230 0.00691 74 Ti 0.00139 0.00405 -0.01483 75 O 0.03905 0.01442 -0.11888 76 H -0.03029 -0.00253 -0.05658 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206822 -0.006681 20.171451 ( 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 0.039417 0.028872 23.357548 ( 0.0000, 0.0000, 0.0000) 9 O 3.205703 0.028955 22.702910 ( 0.0000, 0.0000, 0.0000) 10 O 1.249712 1.549183 21.380499 ( 0.0000, 0.0000, 0.0000) 11 O 5.165390 1.546714 21.400788 ( 0.0000, 0.0000, 0.0000) 12 O 0.031866 0.077590 25.947225 ( 0.0000, 0.0000, 0.0000) 13 O 4.477343 1.533680 24.724920 ( 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 3.205459 3.121654 20.178641 ( 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 0.037819 2.968321 23.351295 ( 0.0000, 0.0000, 0.0000) 23 O 3.204258 3.109358 22.558505 ( 0.0000, 0.0000, 0.0000) 24 O 1.243569 4.679414 21.428701 ( 0.0000, 0.0000, 0.0000) 25 O 5.171964 4.679824 21.443825 ( 0.0000, 0.0000, 0.0000) 26 O 0.012468 3.147528 25.879863 ( 0.0000, 0.0000, 0.0000) 27 O 4.502865 4.700996 24.727693 ( 0.0000, 0.0000, 0.0000) 28 O 1.992858 4.673534 24.800943 ( 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 3.204299 6.221154 20.163019 ( 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 0.048276 6.200093 23.420100 ( 0.0000, 0.0000, 0.0000) 38 O 3.202172 6.221998 22.789417 ( 0.0000, 0.0000, 0.0000) 39 O 1.254065 7.760922 21.424524 ( 0.0000, 0.0000, 0.0000) 40 O 5.162417 7.761809 21.440766 ( 0.0000, 0.0000, 0.0000) 41 O 0.038233 6.384063 26.017345 ( 0.0000, 0.0000, 0.0000) 42 O 4.467766 7.824110 24.595473 ( 0.0000, 0.0000, 0.0000) 43 O 2.002669 7.824760 24.628104 ( 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 0.011538 -0.000625 21.420923 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207376 1.550194 21.443523 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.234426 0.034418 24.951593 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.045335 1.538961 24.626818 ( 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 0.011370 3.111277 21.461709 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207358 4.687251 21.466844 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.284391 3.172408 25.188416 ( 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 0.011249 6.223750 21.423924 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206429 7.766833 21.482024 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.243889 6.229266 24.865012 ( 0.0000, 0.0000, 0.0000) 69 O 3.272675 6.395712 26.541891 ( 0.0000, 0.0000, 0.0000) 70 O 3.471184 3.140405 26.837823 ( 0.0000, 0.0000, 0.0000) 71 O 3.266065 -0.099925 26.627288 ( 0.0000, 0.0000, 0.0000) 72 O 1.998621 1.552607 24.771210 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.029106 7.923568 24.924678 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.062195 5.014884 24.866430 ( 0.0000, 0.0000, 0.0000) 75 O -0.180517 3.051368 27.299921 ( 0.0000, 0.0000, 0.0000) 76 H -1.180202 3.057538 27.362936 ( 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 11:16:46 -2.22 +inf -551.913135 3 1 iter: 2 11:17:54 -2.58 -2.74 -555.766010 3 1 iter: 3 11:18:58 -2.91 -1.83 -551.934886 3 1 iter: 4 11:20:01 -3.45 -2.93 -551.914886 3 1 iter: 5 11:21:06 -4.12 -2.95 -551.893589 3 1 iter: 6 11:22:11 -4.47 -3.50 -551.890449 3 1 iter: 7 11:23:16 -4.98 -3.49 -551.892732 3 1 iter: 8 11:24:21 -4.93 -3.52 -551.889401 2 1 iter: 9 11:25:26 -4.83 -3.54 -551.894295 3 1 iter: 10 11:26:31 -5.22 -3.49 -551.891713 3 1 iter: 11 11:27:36 -5.42 -3.63 -551.890780 3 1 iter: 12 11:28:41 -5.58 -3.84 -551.889043 3 1 iter: 13 11:29:46 -5.76 -3.79 -551.890851 3 1 iter: 14 11:30:51 -5.91 -3.93 -551.889447 2 1 iter: 15 11:31:57 -6.31 -4.02 -551.890254 2 1 iter: 16 11:33:02 -6.56 -4.24 -551.889996 2 1 iter: 17 11:34:07 -6.44 -4.37 -551.890275 2 1 iter: 18 11:35:12 -6.73 -4.31 -551.889655 2 1 iter: 19 11:36:17 -6.54 -4.18 -551.890504 2 1 iter: 20 11:37:23 -6.81 -4.34 -551.890271 2 1 iter: 21 11:38:28 -6.86 -4.60 -551.890178 2 1 iter: 22 11:39:33 -6.91 -4.66 -551.890417 2 1 iter: 23 11:40:38 -7.07 -4.41 -551.890331 2 1 iter: 24 11:41:42 -7.24 -4.75 -551.890029 2 1 iter: 25 11:42:47 -7.70 -4.80 -551.890236 2 1 Converged after 25 iterations. Dipole moment: (-68.978100, -50.402132, -0.483090) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +443.672212 Potential: -611.394230 External: +0.000000 XC: -409.523506 Entropy (-ST): -1.692886 Local: +26.201730 -------------------------- Free energy: -552.736679 Extrapolated: -551.890236 Dipole-layer corrected work functions: 5.685412, 7.151065 eV Fermi level: -6.41824 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52313 0.49371 0 341 -6.45190 0.38891 0 342 -6.43354 0.35879 0 343 -6.39628 0.29688 1 340 -6.51385 0.48156 1 341 -6.46085 0.40329 1 342 -6.44559 0.37864 1 343 -6.40832 0.31682 Gap: 0.025 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 0.00157 0.03449 -0.34251 1 O -0.00398 0.02199 0.51278 2 O -0.46080 -0.00521 -0.65222 3 O 0.45852 -0.00592 -0.65283 4 O 0.00152 0.00888 0.00100 5 O -0.00398 -0.09865 0.31615 6 O -0.05164 0.00529 -0.02446 7 O 0.05583 0.00455 -0.01142 8 O -0.00414 -0.00561 0.00277 9 O -0.00061 -0.00833 -0.00040 10 O -0.01162 -0.00220 -0.00846 11 O 0.00375 0.00672 -0.00563 12 O 0.00875 -0.00819 -0.02079 13 O 0.00387 -0.00121 0.00779 14 O -0.00096 -0.02113 -0.33822 15 O -0.00311 -0.01769 0.52155 16 O -0.45412 0.01041 -0.66050 17 O 0.45322 0.01075 -0.66171 18 O 0.00406 -0.00674 0.00014 19 O -0.00296 -0.07038 0.35281 20 O -0.02784 -0.00707 -0.06185 21 O 0.03066 -0.00784 -0.04897 22 O -0.00638 0.00174 -0.01914 23 O 0.00622 0.00504 0.00848 24 O -0.00440 0.00116 -0.01001 25 O 0.00305 0.00198 -0.00018 26 O -0.00902 -0.00727 0.02772 27 O 0.00012 0.01231 -0.01593 28 O 0.00234 0.03488 -0.02479 29 O -0.00271 -0.04189 -0.40569 30 O -0.00322 0.00093 0.50829 31 O -0.45246 -0.00338 -0.66865 32 O 0.45300 -0.00404 -0.66995 33 O -0.00102 0.00029 0.00120 34 O -0.00517 0.00090 0.47652 35 O 0.00938 0.01242 -0.08180 36 O -0.00724 0.01447 -0.06740 37 O -0.00369 0.00252 -0.00600 38 O 0.00272 -0.00286 -0.01594 39 O -0.00066 0.00862 -0.00918 40 O -0.00044 -0.00041 0.00238 41 O -0.00506 0.01705 0.00538 42 O -0.00482 -0.00802 0.00449 43 O -0.01610 0.02176 -0.01996 44 O -0.00061 -0.00897 1.42632 45 O -0.00127 0.00504 1.40254 46 O -0.00032 -0.00147 1.44357 47 Ru -0.00091 -0.00551 1.64648 48 Ru 0.00590 0.03170 -2.37020 49 Ru 0.01376 -0.12784 0.35360 50 Ru -0.00175 0.07757 -0.27383 51 Ru -0.00832 -0.00172 0.00377 52 Ru -0.00017 -0.00715 0.00713 53 Ru 0.01111 -0.00284 0.00015 54 Ru 0.00599 -0.00428 -0.01539 55 Ru -0.00075 0.01034 1.64180 56 Ru 0.00329 -0.05008 -2.38824 57 Ru 0.00831 0.07931 0.31743 58 Ru 0.00604 0.04596 -0.25495 59 Ru -0.00221 0.00894 -0.00591 60 Ru -0.00432 0.00534 -0.00422 61 Ti -0.01943 0.00748 -0.03863 62 Ru -0.00075 0.00175 1.67036 63 Ru 0.00165 0.02031 -2.40049 64 Ru 0.00978 0.05251 0.31132 65 Ru 0.00516 -0.03412 -0.31939 66 Ru -0.00060 0.00435 0.00592 67 Ru -0.00298 -0.00284 0.00138 68 Ru -0.00678 0.00517 0.00013 69 O -0.05678 -0.03183 -0.01893 70 O -0.01315 -0.01450 -0.03581 71 O -0.01976 0.00632 0.01243 72 O 0.00047 -0.01760 0.05908 73 Ti 0.00260 -0.00292 0.00339 74 Ti -0.00050 0.00659 0.00566 75 O 0.00014 0.00889 -0.01442 76 H -0.00896 -0.00119 -0.02427 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206924 -0.006665 20.171061 ( 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 0.028624 23.357119 ( 0.0000, 0.0000, 0.0000) 9 O 3.205901 0.028928 22.702290 ( 0.0000, 0.0000, 0.0000) 10 O 1.249817 1.549229 21.380390 ( 0.0000, 0.0000, 0.0000) 11 O 5.165340 1.546643 21.400244 ( 0.0000, 0.0000, 0.0000) 12 O 0.031952 0.078456 25.946354 ( 0.0000, 0.0000, 0.0000) 13 O 4.477025 1.533888 24.723707 ( 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 3.205441 3.121909 20.178544 ( 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 0.036745 2.968345 23.350454 ( 0.0000, 0.0000, 0.0000) 23 O 3.204562 3.109336 22.558883 ( 0.0000, 0.0000, 0.0000) 24 O 1.243572 4.679367 21.428674 ( 0.0000, 0.0000, 0.0000) 25 O 5.171983 4.679917 21.443199 ( 0.0000, 0.0000, 0.0000) 26 O 0.013021 3.147747 25.878313 ( 0.0000, 0.0000, 0.0000) 27 O 4.503377 4.702339 24.725363 ( 0.0000, 0.0000, 0.0000) 28 O 1.992198 4.674995 24.796630 ( 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 3.204210 6.221210 20.162923 ( 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 0.047894 6.200902 23.419658 ( 0.0000, 0.0000, 0.0000) 38 O 3.201794 6.222432 22.788343 ( 0.0000, 0.0000, 0.0000) 39 O 1.254144 7.761010 21.424389 ( 0.0000, 0.0000, 0.0000) 40 O 5.162620 7.761744 21.439959 ( 0.0000, 0.0000, 0.0000) 41 O 0.037990 6.385196 26.017161 ( 0.0000, 0.0000, 0.0000) 42 O 4.467037 7.824616 24.594840 ( 0.0000, 0.0000, 0.0000) 43 O 2.001720 7.825552 24.627569 ( 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 0.011637 -0.000526 21.420352 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207486 1.550222 21.443223 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.233879 0.035508 24.950505 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.044791 1.539194 24.625573 ( 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 0.011373 3.111419 21.461503 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207306 4.687231 21.466490 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.283949 3.174296 25.181507 ( 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 0.011464 6.223730 21.424078 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206574 7.767134 21.481586 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.243200 6.230298 24.863297 ( 0.0000, 0.0000, 0.0000) 69 O 3.269546 6.393619 26.540160 ( 0.0000, 0.0000, 0.0000) 70 O 3.468310 3.141205 26.831002 ( 0.0000, 0.0000, 0.0000) 71 O 3.265194 -0.097990 26.626198 ( 0.0000, 0.0000, 0.0000) 72 O 1.998466 1.553069 24.766811 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.028547 7.924279 24.923957 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.062003 5.015672 24.866565 ( 0.0000, 0.0000, 0.0000) 75 O -0.181565 3.050675 27.299678 ( 0.0000, 0.0000, 0.0000) 76 H -1.181099 3.057761 27.361347 ( 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 11:45:23 -3.28 +inf -551.900393 3 1 iter: 2 11:46:28 -3.73 -3.13 -552.241692 3 1 iter: 3 11:47:33 -3.88 -2.37 -551.903924 2 1 iter: 4 11:48:37 -4.56 -2.88 -551.893203 3 1 iter: 5 11:49:42 -5.24 -3.91 -551.891662 3 1 iter: 6 11:50:48 -5.59 -4.01 -551.890174 3 1 iter: 7 11:51:53 -5.61 -3.86 -551.890363 2 1 iter: 8 11:52:57 -5.67 -4.08 -551.890527 2 1 iter: 9 11:54:02 -6.03 -4.20 -551.890803 2 1 iter: 10 11:55:07 -6.38 -4.33 -551.890877 2 1 iter: 11 11:56:12 -6.61 -4.28 -551.890417 2 1 iter: 12 11:57:20 -6.41 -4.25 -551.891937 2 1 iter: 13 11:58:16 -6.83 -4.02 -551.891191 2 1 iter: 14 11:59:12 -7.05 -4.46 -551.890987 2 1 iter: 15 12:00:07 -7.27 -4.75 -551.890861 2 1 iter: 16 12:01:03 -7.40 -4.84 -551.890840 2 1 Converged after 16 iterations. Dipole moment: (-68.837091, -50.644800, -0.482552) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.030442 Potential: -611.686401 External: +0.000000 XC: -409.581533 Entropy (-ST): -1.692920 Local: +26.193113 -------------------------- Free energy: -552.737300 Extrapolated: -551.890840 Dipole-layer corrected work functions: 5.686246, 7.150268 eV Fermi level: -6.41826 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52295 0.49345 0 341 -6.45217 0.38931 0 342 -6.43393 0.35940 0 343 -6.39652 0.29725 1 340 -6.51384 0.48153 1 341 -6.46081 0.40320 1 342 -6.44554 0.37853 1 343 -6.40822 0.31662 Gap: 0.026 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 0.00153 0.03454 -0.34377 1 O -0.00405 0.02188 0.51165 2 O -0.46127 -0.00522 -0.65292 3 O 0.45897 -0.00590 -0.65354 4 O 0.00024 0.01198 0.00457 5 O -0.00371 -0.09858 0.30865 6 O -0.05123 0.00554 -0.02574 7 O 0.05559 0.00479 -0.01246 8 O 0.00150 -0.00083 -0.00003 9 O -0.00238 -0.00716 0.00350 10 O -0.01183 -0.00104 -0.00532 11 O 0.00386 0.00803 -0.00190 12 O 0.00581 -0.01405 -0.01939 13 O 0.00794 -0.00009 0.00843 14 O -0.00096 -0.02122 -0.33947 15 O -0.00307 -0.01756 0.52010 16 O -0.45454 0.01046 -0.66118 17 O 0.45365 0.01077 -0.66240 18 O 0.00438 -0.01046 -0.00205 19 O -0.00224 -0.07055 0.34890 20 O -0.02773 -0.00682 -0.06275 21 O 0.03059 -0.00771 -0.05002 22 O 0.00150 0.00344 -0.01434 23 O 0.00494 0.00434 -0.00049 24 O -0.00118 0.00176 -0.00922 25 O 0.00194 0.00258 0.00471 26 O -0.01655 -0.00759 0.07980 27 O -0.00105 0.02181 -0.01162 28 O 0.00827 0.03596 -0.01771 29 O -0.00267 -0.04181 -0.40712 30 O -0.00312 0.00079 0.50701 31 O -0.45287 -0.00340 -0.66935 32 O 0.45343 -0.00407 -0.67067 33 O -0.00082 0.00094 0.00294 34 O -0.00401 0.00064 0.47597 35 O 0.00937 0.01214 -0.08232 36 O -0.00711 0.01435 -0.06816 37 O -0.00142 -0.00222 -0.00085 38 O 0.01055 -0.00800 -0.01362 39 O -0.00023 0.00998 -0.00936 40 O -0.00314 0.00231 0.01016 41 O -0.00482 0.01199 0.00388 42 O -0.00511 -0.00598 0.01153 43 O -0.01390 0.02564 -0.02107 44 O -0.00059 -0.00910 1.42365 45 O -0.00119 0.00512 1.39981 46 O -0.00027 -0.00150 1.44062 47 Ru -0.00088 -0.00559 1.64584 48 Ru 0.00589 0.03151 -2.37609 49 Ru 0.01415 -0.12763 0.34874 50 Ru -0.00217 0.07808 -0.27706 51 Ru -0.00899 -0.00402 0.00613 52 Ru -0.00121 -0.00246 0.00153 53 Ru 0.00807 -0.00269 -0.00747 54 Ru 0.00588 -0.00557 -0.01519 55 Ru -0.00071 0.01035 1.64108 56 Ru 0.00316 -0.04981 -2.39395 57 Ru 0.00825 0.07954 0.31481 58 Ru 0.00548 0.04701 -0.25688 59 Ru -0.00389 0.00629 -0.01398 60 Ru -0.00372 0.00096 -0.01058 61 Ti -0.02730 0.00106 -0.03287 62 Ru -0.00071 0.00183 1.66965 63 Ru 0.00157 0.02024 -2.40654 64 Ru 0.00990 0.05293 0.30945 65 Ru 0.00449 -0.03527 -0.32135 66 Ru -0.00383 0.00556 0.00197 67 Ru -0.00290 -0.00212 -0.00601 68 Ru -0.00411 0.00798 -0.01589 69 O -0.04719 -0.01655 0.00837 70 O 0.00306 -0.00982 -0.02815 71 O -0.01928 0.00903 0.01604 72 O -0.00278 -0.01509 0.05800 73 Ti 0.00197 -0.00216 -0.00005 74 Ti -0.00122 0.00811 0.00220 75 O 0.00590 0.00811 -0.05460 76 H -0.01349 -0.00211 -0.02968 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207095 -0.006371 20.170496 ( 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 0.037326 0.028233 23.356310 ( 0.0000, 0.0000, 0.0000) 9 O 3.206198 0.028782 22.701248 ( 0.0000, 0.0000, 0.0000) 10 O 1.249783 1.549300 21.380173 ( 0.0000, 0.0000, 0.0000) 11 O 5.165316 1.546650 21.399293 ( 0.0000, 0.0000, 0.0000) 12 O 0.032145 0.079754 25.944489 ( 0.0000, 0.0000, 0.0000) 13 O 4.476663 1.534331 24.721637 ( 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 3.205493 3.122147 20.178295 ( 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 0.034932 2.968456 23.348873 ( 0.0000, 0.0000, 0.0000) 23 O 3.205194 3.109353 22.559385 ( 0.0000, 0.0000, 0.0000) 24 O 1.243569 4.679321 21.428499 ( 0.0000, 0.0000, 0.0000) 25 O 5.172039 4.680135 21.442228 ( 0.0000, 0.0000, 0.0000) 26 O 0.013779 3.147970 25.876441 ( 0.0000, 0.0000, 0.0000) 27 O 4.504283 4.705327 24.720966 ( 0.0000, 0.0000, 0.0000) 28 O 1.991250 4.678253 24.788517 ( 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 3.204045 6.221339 20.162844 ( 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 0.047204 6.202281 23.418889 ( 0.0000, 0.0000, 0.0000) 38 O 3.201439 6.223010 22.786153 ( 0.0000, 0.0000, 0.0000) 39 O 1.254279 7.761343 21.423999 ( 0.0000, 0.0000, 0.0000) 40 O 5.162888 7.761708 21.438801 ( 0.0000, 0.0000, 0.0000) 41 O 0.037474 6.387400 26.016849 ( 0.0000, 0.0000, 0.0000) 42 O 4.465621 7.825525 24.593982 ( 0.0000, 0.0000, 0.0000) 43 O 1.999765 7.827544 24.626223 ( 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 0.011685 -0.000384 21.419464 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207674 1.550321 21.442682 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.232950 0.037460 24.948490 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.043909 1.539649 24.623057 ( 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 0.011298 3.111790 21.460826 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207191 4.687125 21.465685 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.282543 3.177708 25.168266 ( 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 0.011796 6.223784 21.424437 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206797 7.767664 21.480667 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.241904 6.232411 24.859955 ( 0.0000, 0.0000, 0.0000) 69 O 3.263273 6.389813 26.537500 ( 0.0000, 0.0000, 0.0000) 70 O 3.463459 3.142615 26.818226 ( 0.0000, 0.0000, 0.0000) 71 O 3.263272 -0.094185 26.624409 ( 0.0000, 0.0000, 0.0000) 72 O 1.997981 1.553746 24.759360 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.027546 7.925578 24.922600 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.061606 5.017191 24.866818 ( 0.0000, 0.0000, 0.0000) 75 O -0.183753 3.049373 27.298940 ( 0.0000, 0.0000, 0.0000) 76 H -1.182927 3.058115 27.357894 ( 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 12:03:15 -2.70 +inf -552.456173 3 1 iter: 2 12:04:11 -1.84 -2.26 -592.833355 36 1 iter: 3 12:05:07 -2.14 -1.40 -552.250019 4 1 iter: 4 12:06:02 -2.72 -2.39 -551.915674 3 1 iter: 5 12:06:58 -3.27 -3.07 -551.901063 3 1 iter: 6 12:07:54 -3.77 -3.35 -551.899416 3 1 iter: 7 12:08:50 -4.25 -3.42 -551.893323 3 1 iter: 8 12:09:46 -4.54 -3.49 -551.891861 2 1 iter: 9 12:10:41 -4.70 -3.59 -551.893788 2 1 iter: 10 12:11:37 -5.21 -3.74 -551.891214 2 1 iter: 11 12:12:33 -5.14 -3.52 -551.893628 2 1 iter: 12 12:13:29 -5.56 -3.77 -551.892164 2 1 iter: 13 12:14:25 -5.64 -4.02 -551.892366 2 1 iter: 14 12:15:20 -5.79 -4.18 -551.891129 2 1 iter: 15 12:16:16 -6.05 -4.10 -551.892376 2 1 iter: 16 12:17:12 -6.40 -4.24 -551.891882 2 1 iter: 17 12:18:08 -6.51 -4.53 -551.892447 2 1 iter: 18 12:19:04 -6.91 -4.14 -551.892009 2 1 iter: 19 12:20:00 -7.11 -4.61 -551.891986 2 1 iter: 20 12:20:55 -7.02 -4.71 -551.891668 2 1 iter: 21 12:21:51 -7.45 -4.58 -551.892090 2 1 Converged after 21 iterations. Dipole moment: (-68.561805, -51.114516, -0.483211) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.573600 Potential: -612.113451 External: +0.000000 XC: -409.688206 Entropy (-ST): -1.692261 Local: +26.182098 -------------------------- Free energy: -552.738220 Extrapolated: -551.892090 Dipole-layer corrected work functions: 5.685246, 7.151266 eV Fermi level: -6.41826 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52385 0.49460 0 341 -6.45310 0.39083 0 342 -6.43394 0.35942 0 343 -6.39580 0.29606 1 340 -6.51331 0.48082 1 341 -6.46089 0.40334 1 342 -6.44581 0.37897 1 343 -6.40846 0.31702 Gap: 0.025 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 0.00160 0.03482 -0.34313 1 O -0.00412 0.02206 0.51016 2 O -0.46113 -0.00518 -0.65239 3 O 0.45878 -0.00585 -0.65304 4 O -0.00190 0.01357 0.00712 5 O -0.00279 -0.09786 0.30058 6 O -0.05081 0.00606 -0.02604 7 O 0.05537 0.00511 -0.01215 8 O 0.00667 0.00339 -0.00574 9 O -0.00328 -0.00430 0.00618 10 O -0.00834 0.00095 -0.00307 11 O 0.00226 0.00803 0.00012 12 O 0.00111 -0.00525 -0.00917 13 O 0.00881 -0.00291 -0.00158 14 O -0.00093 -0.02182 -0.33900 15 O -0.00306 -0.01762 0.51890 16 O -0.45428 0.01031 -0.66066 17 O 0.45344 0.01059 -0.66185 18 O 0.00401 -0.01257 0.00178 19 O -0.00107 -0.07224 0.34338 20 O -0.02765 -0.00652 -0.06228 21 O 0.03047 -0.00753 -0.04948 22 O 0.00876 0.00126 -0.00725 23 O 0.00362 0.00316 0.00192 24 O 0.00283 0.00426 -0.00765 25 O 0.00054 0.00491 0.00927 26 O -0.01765 -0.00451 0.10816 27 O -0.00484 0.02097 -0.00573 28 O 0.00883 0.01248 -0.03017 29 O -0.00261 -0.04202 -0.40618 30 O -0.00295 0.00046 0.50536 31 O -0.45272 -0.00323 -0.66882 32 O 0.45329 -0.00394 -0.67019 33 O -0.00036 -0.00103 0.00147 34 O -0.00152 0.00010 0.47719 35 O 0.00914 0.01182 -0.08176 36 O -0.00692 0.01437 -0.06754 37 O 0.00046 -0.00507 0.00605 38 O 0.02089 -0.00749 -0.00186 39 O -0.00077 0.00966 -0.00902 40 O -0.00676 0.00432 0.01749 41 O -0.00530 -0.00628 0.00004 42 O -0.01015 -0.00424 0.01488 43 O 0.00063 0.02244 -0.02320 44 O -0.00059 -0.00872 1.42866 45 O -0.00106 0.00472 1.40466 46 O -0.00020 -0.00164 1.44536 47 Ru -0.00085 -0.00522 1.64733 48 Ru 0.00591 0.03124 -2.37083 49 Ru 0.01442 -0.12616 0.34672 50 Ru -0.00269 0.07875 -0.27830 51 Ru -0.00962 -0.00572 0.00812 52 Ru -0.00449 -0.00423 -0.00237 53 Ru 0.00430 -0.00135 -0.00051 54 Ru 0.00402 -0.00256 -0.00302 55 Ru -0.00066 0.01000 1.64257 56 Ru 0.00296 -0.04941 -2.38780 57 Ru 0.00828 0.07880 0.31498 58 Ru 0.00480 0.04960 -0.25670 59 Ru -0.00620 0.00413 -0.01839 60 Ru -0.00200 0.00242 -0.01607 61 Ti -0.01709 -0.01674 0.01834 62 Ru -0.00068 0.00183 1.67090 63 Ru 0.00148 0.02014 -2.40076 64 Ru 0.00969 0.05367 0.31036 65 Ru 0.00383 -0.03763 -0.32112 66 Ru -0.00923 0.00934 -0.00595 67 Ru -0.00378 -0.00085 -0.01237 68 Ru 0.00196 0.02090 0.00264 69 O -0.02060 0.00724 0.02965 70 O -0.00537 -0.00313 -0.01485 71 O -0.02747 0.02587 -0.00007 72 O -0.00203 -0.01270 0.07720 73 Ti 0.00153 -0.00238 -0.00642 74 Ti -0.00357 0.00625 0.00340 75 O 0.01596 0.00596 -0.08677 76 H -0.02526 -0.00413 -0.03275 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207220 -0.006058 20.170686 ( 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 0.037391 0.028260 23.356263 ( 0.0000, 0.0000, 0.0000) 9 O 3.206140 0.028696 22.701367 ( 0.0000, 0.0000, 0.0000) 10 O 1.249490 1.549311 21.380026 ( 0.0000, 0.0000, 0.0000) 11 O 5.165356 1.546871 21.399348 ( 0.0000, 0.0000, 0.0000) 12 O 0.032244 0.079562 25.944175 ( 0.0000, 0.0000, 0.0000) 13 O 4.476867 1.534238 24.721881 ( 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 3.205639 3.121820 20.178365 ( 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 0.035080 2.968550 23.348733 ( 0.0000, 0.0000, 0.0000) 23 O 3.205219 3.109444 22.559528 ( 0.0000, 0.0000, 0.0000) 24 O 1.243553 4.679368 21.428165 ( 0.0000, 0.0000, 0.0000) 25 O 5.172067 4.680254 21.442359 ( 0.0000, 0.0000, 0.0000) 26 O 0.013628 3.147853 25.877108 ( 0.0000, 0.0000, 0.0000) 27 O 4.504130 4.705717 24.720875 ( 0.0000, 0.0000, 0.0000) 28 O 1.991487 4.678667 24.788114 ( 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 3.204054 6.221317 20.162910 ( 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 0.047258 6.202157 23.419026 ( 0.0000, 0.0000, 0.0000) 38 O 3.201496 6.222768 22.785975 ( 0.0000, 0.0000, 0.0000) 39 O 1.254239 7.761584 21.423796 ( 0.0000, 0.0000, 0.0000) 40 O 5.162796 7.761679 21.439107 ( 0.0000, 0.0000, 0.0000) 41 O 0.037416 6.387490 26.017116 ( 0.0000, 0.0000, 0.0000) 42 O 4.465485 7.825481 24.594107 ( 0.0000, 0.0000, 0.0000) 43 O 1.999691 7.828098 24.625586 ( 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 0.011461 -0.000387 21.419595 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207590 1.550202 21.442938 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.233183 0.037335 24.948958 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.044098 1.539662 24.622887 ( 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 0.011196 3.112002 21.460606 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207139 4.687173 21.465603 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.282162 3.177474 25.168630 ( 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 0.011773 6.223919 21.424525 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206713 7.767616 21.480688 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.241858 6.232815 24.860428 ( 0.0000, 0.0000, 0.0000) 69 O 3.262680 6.389591 26.537880 ( 0.0000, 0.0000, 0.0000) 70 O 3.463561 3.142214 26.818176 ( 0.0000, 0.0000, 0.0000) 71 O 3.262560 -0.094062 26.624617 ( 0.0000, 0.0000, 0.0000) 72 O 1.997947 1.553426 24.761127 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.027702 7.925375 24.922705 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.061545 5.017267 24.867106 ( 0.0000, 0.0000, 0.0000) 75 O -0.183924 3.049501 27.298848 ( 0.0000, 0.0000, 0.0000) 76 H -1.183303 3.058019 27.357418 ( 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 12:23:55 -4.16 +inf -552.004194 3 1 iter: 2 12:24:50 -2.37 -2.52 -564.330377 3 1 iter: 3 12:25:52 -2.80 -1.57 -552.614044 3 1 iter: 4 12:27:00 -2.99 -2.23 -551.923169 3 1 iter: 5 12:28:07 -3.58 -3.09 -551.901700 3 1 iter: 6 12:29:14 -4.14 -3.42 -551.898625 3 1 iter: 7 12:30:21 -4.43 -3.66 -551.891930 3 1 iter: 8 12:31:29 -5.08 -4.10 -551.894319 3 1 iter: 9 12:32:36 -5.28 -3.94 -551.892555 2 1 iter: 10 12:33:43 -5.68 -4.23 -551.893079 2 1 iter: 11 12:34:50 -5.92 -4.25 -551.892862 2 1 iter: 12 12:35:58 -6.17 -4.25 -551.892631 2 1 iter: 13 12:37:05 -6.33 -4.52 -551.892290 2 1 iter: 14 12:38:13 -6.72 -4.59 -551.892664 2 1 iter: 15 12:39:20 -6.76 -4.45 -551.892206 2 1 iter: 16 12:40:27 -7.08 -4.81 -551.892325 2 1 iter: 17 12:41:34 -7.28 -4.85 -551.892333 2 1 iter: 18 12:42:42 -7.38 -4.84 -551.892169 2 1 iter: 19 12:43:49 -7.72 -4.88 -551.892186 2 1 Converged after 19 iterations. Dipole moment: (-68.560430, -51.132016, -0.482042) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.687503 Potential: -612.215729 External: +0.000000 XC: -409.703708 Entropy (-ST): -1.692818 Local: +26.186157 -------------------------- Free energy: -552.738595 Extrapolated: -551.892186 Dipole-layer corrected work functions: 5.685594, 7.148067 eV Fermi level: -6.41683 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52215 0.49426 0 341 -6.45146 0.39049 0 342 -6.43271 0.35974 0 343 -6.39464 0.29650 1 340 -6.51207 0.48106 1 341 -6.45949 0.40337 1 342 -6.44432 0.37886 1 343 -6.40694 0.31686 Gap: 0.026 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 0.00163 0.03481 -0.34328 1 O -0.00421 0.02182 0.51076 2 O -0.46157 -0.00518 -0.65181 3 O 0.45923 -0.00582 -0.65246 4 O -0.00153 0.00873 0.00378 5 O -0.00415 -0.09845 0.30225 6 O -0.05081 0.00608 -0.02650 7 O 0.05550 0.00517 -0.01238 8 O 0.00515 0.00019 -0.00507 9 O -0.00259 -0.00216 0.00701 10 O -0.00526 0.00163 -0.00234 11 O -0.00120 0.00619 -0.00011 12 O -0.00128 -0.00671 -0.00967 13 O 0.00778 -0.00410 -0.00417 14 O -0.00091 -0.02174 -0.33896 15 O -0.00314 -0.01745 0.51926 16 O -0.45472 0.01040 -0.66001 17 O 0.45386 0.01067 -0.66126 18 O 0.00292 -0.00953 0.00092 19 O -0.00170 -0.07096 0.34290 20 O -0.02809 -0.00663 -0.06168 21 O 0.03098 -0.00772 -0.04887 22 O 0.00814 -0.00147 -0.00900 23 O 0.00291 0.00147 0.00711 24 O 0.00475 0.00403 -0.00686 25 O -0.00138 0.00394 0.00627 26 O -0.01470 0.00067 0.07793 27 O -0.00580 0.01728 -0.00560 28 O 0.00673 0.01182 -0.03539 29 O -0.00263 -0.04178 -0.40624 30 O -0.00299 0.00042 0.50587 31 O -0.45311 -0.00335 -0.66817 32 O 0.45373 -0.00402 -0.66954 33 O 0.00003 0.00021 -0.00189 34 O -0.00223 0.00097 0.47709 35 O 0.00872 0.01187 -0.08091 36 O -0.00640 0.01449 -0.06675 37 O 0.00024 -0.00293 0.00482 38 O 0.01859 -0.00395 -0.00075 39 O -0.00053 0.00805 -0.00830 40 O -0.00755 0.00523 0.01432 41 O -0.00496 -0.00642 0.00087 42 O -0.00742 -0.00489 0.01554 43 O 0.00255 0.01676 -0.02044 44 O -0.00059 -0.00890 1.42471 45 O -0.00107 0.00487 1.40071 46 O -0.00022 -0.00161 1.44129 47 Ru -0.00085 -0.00533 1.64793 48 Ru 0.00595 0.03141 -2.37232 49 Ru 0.01485 -0.12558 0.34872 50 Ru -0.00258 0.07822 -0.27876 51 Ru -0.00754 -0.00395 0.00124 52 Ru -0.00467 -0.00167 -0.00458 53 Ru 0.00110 0.00222 -0.01915 54 Ru 0.00140 -0.00312 -0.00117 55 Ru -0.00068 0.01019 1.64313 56 Ru 0.00297 -0.04930 -2.38954 57 Ru 0.00866 0.07836 0.31532 58 Ru 0.00491 0.05015 -0.25744 59 Ru -0.00498 0.00054 -0.01638 60 Ru -0.00124 0.00112 -0.01578 61 Ti -0.01350 -0.01343 0.00505 62 Ru -0.00069 0.00180 1.67151 63 Ru 0.00152 0.01992 -2.40260 64 Ru 0.00975 0.05379 0.31036 65 Ru 0.00393 -0.03785 -0.32118 66 Ru -0.00882 0.00773 -0.00692 67 Ru -0.00395 -0.00082 -0.01238 68 Ru -0.00098 0.01202 -0.01539 69 O -0.02546 0.00602 0.03760 70 O -0.00773 -0.00197 -0.01046 71 O -0.02459 0.02452 0.01026 72 O -0.00198 -0.00850 0.05482 73 Ti 0.00191 -0.00180 -0.00979 74 Ti -0.00366 0.00058 -0.00290 75 O 0.00336 0.00594 -0.06421 76 H -0.01702 -0.00491 -0.02771 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O H O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208217 -0.003146 20.171455 ( 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 0.036494 0.027904 23.354806 ( 0.0000, 0.0000, 0.0000) 9 O 3.205991 0.027817 22.701175 ( 0.0000, 0.0000, 0.0000) 10 O 1.247128 1.549510 21.378626 ( 0.0000, 0.0000, 0.0000) 11 O 5.165533 1.548649 21.398536 ( 0.0000, 0.0000, 0.0000) 12 O 0.033096 0.079623 25.939324 ( 0.0000, 0.0000, 0.0000) 13 O 4.478193 1.533985 24.720816 ( 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 3.206851 3.119445 20.178612 ( 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 0.034220 2.969183 23.345521 ( 0.0000, 0.0000, 0.0000) 23 O 3.206352 3.110169 22.561558 ( 0.0000, 0.0000, 0.0000) 24 O 1.243565 4.679838 21.425331 ( 0.0000, 0.0000, 0.0000) 25 O 5.172278 4.681508 21.442370 ( 0.0000, 0.0000, 0.0000) 26 O 0.013113 3.147312 25.880429 ( 0.0000, 0.0000, 0.0000) 27 O 4.503893 4.712699 24.714625 ( 0.0000, 0.0000, 0.0000) 28 O 1.992272 4.685903 24.773559 ( 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 3.203932 6.221330 20.163142 ( 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 0.046771 6.202919 23.419141 ( 0.0000, 0.0000, 0.0000) 38 O 3.202392 6.221689 22.782002 ( 0.0000, 0.0000, 0.0000) 39 O 1.254064 7.763992 21.421530 ( 0.0000, 0.0000, 0.0000) 40 O 5.162118 7.761672 21.440475 ( 0.0000, 0.0000, 0.0000) 41 O 0.036142 6.390503 26.018595 ( 0.0000, 0.0000, 0.0000) 42 O 4.462502 7.826067 24.594641 ( 0.0000, 0.0000, 0.0000) 43 O 1.996917 7.835154 24.618582 ( 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 0.009662 -0.000287 21.419472 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207055 1.549360 21.444014 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.233748 0.038939 24.949193 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.044414 1.540397 24.618676 ( 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 0.010207 3.114044 21.457693 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206625 4.687493 21.463573 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.277302 3.179422 25.155236 ( 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 0.011699 6.225258 21.425446 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206200 7.767876 21.479384 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.239873 6.238752 24.859645 ( 0.0000, 0.0000, 0.0000) 69 O 3.249802 6.383707 26.538718 ( 0.0000, 0.0000, 0.0000) 70 O 3.457899 3.141055 26.801956 ( 0.0000, 0.0000, 0.0000) 71 O 3.254060 -0.087257 26.624117 ( 0.0000, 0.0000, 0.0000) 72 O 1.996913 1.551674 24.766584 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.027678 7.925472 24.921353 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.060458 5.019460 24.869289 ( 0.0000, 0.0000, 0.0000) 75 O -0.188444 3.048862 27.296935 ( 0.0000, 0.0000, 0.0000) 76 H -1.188677 3.057525 27.348713 ( 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 12:46:19 -2.42 +inf -552.242277 3 1 iter: 2 12:47:27 -2.01 -2.38 -577.924919 36 1 iter: 3 12:48:34 -2.31 -1.47 -552.226742 4 1 iter: 4 12:49:41 -2.77 -2.39 -551.916843 3 1 iter: 5 12:50:49 -3.43 -2.94 -551.898622 3 1 iter: 6 12:51:56 -3.87 -3.20 -551.895852 3 1 iter: 7 12:53:03 -4.36 -3.39 -551.891807 3 1 iter: 8 12:54:11 -4.46 -3.40 -551.896655 2 1 iter: 9 12:55:18 -4.89 -3.38 -551.890934 3 1 iter: 10 12:56:26 -4.85 -3.50 -551.894400 3 1 iter: 11 12:57:33 -5.14 -3.53 -551.892440 3 1 iter: 12 12:58:40 -5.17 -3.69 -551.892695 3 1 iter: 13 12:59:48 -5.22 -3.88 -551.890449 3 1 iter: 14 13:00:55 -5.53 -3.96 -551.891879 2 1 iter: 15 13:02:01 -5.86 -3.99 -551.890826 2 1 iter: 16 13:03:04 -6.28 -4.00 -551.892190 2 1 iter: 17 13:04:11 -6.52 -3.99 -551.891178 2 1 iter: 18 13:05:16 -6.40 -4.30 -551.891536 2 1 iter: 19 13:06:21 -6.54 -4.40 -551.891365 2 1 iter: 20 13:07:26 -6.62 -4.47 -551.891371 2 1 iter: 21 13:08:31 -6.73 -4.57 -551.891195 2 1 iter: 22 13:09:36 -6.95 -4.36 -551.891934 2 1 iter: 23 13:10:41 -7.00 -4.26 -551.891255 2 1 iter: 24 13:11:46 -7.21 -4.66 -551.891347 2 1 iter: 25 13:12:51 -7.35 -4.75 -551.891395 2 1 iter: 26 13:13:56 -7.43 -4.81 -551.891249 2 1 Converged after 26 iterations. Dipole moment: (-68.154562, -51.957384, -0.477821) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +445.708991 Potential: -613.000969 External: +0.000000 XC: -409.920323 Entropy (-ST): -1.693732 Local: +26.167918 -------------------------- Free energy: -552.738115 Extrapolated: -551.891249 Dipole-layer corrected work functions: 5.685952, 7.135620 eV Fermi level: -6.41079 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.51656 0.49484 0 341 -6.44582 0.39113 0 342 -6.42692 0.36016 0 343 -6.38854 0.29641 1 340 -6.50550 0.48036 1 341 -6.45344 0.40336 1 342 -6.43833 0.37895 1 343 -6.40073 0.31658 Gap: 0.026 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 0.00172 0.03521 -0.34332 1 O -0.00496 0.02133 0.51028 2 O -0.46131 -0.00499 -0.65296 3 O 0.45888 -0.00568 -0.65379 4 O -0.00758 -0.02662 -0.01743 5 O -0.01088 -0.09964 0.29597 6 O -0.04919 0.00666 -0.03091 7 O 0.05445 0.00560 -0.01483 8 O 0.00719 -0.00416 -0.00560 9 O 0.00125 0.01697 0.00809 10 O 0.02417 0.00630 0.00586 11 O -0.02152 -0.00978 0.00516 12 O -0.02380 0.01410 0.03004 13 O -0.00886 0.00050 -0.01890 14 O -0.00098 -0.02129 -0.34038 15 O -0.00400 -0.01716 0.51735 16 O -0.45413 0.01011 -0.66105 17 O 0.45339 0.01043 -0.66239 18 O -0.00843 0.00612 -0.00219 19 O -0.00457 -0.06994 0.32413 20 O -0.02925 -0.00724 -0.06026 21 O 0.03205 -0.00883 -0.04677 22 O 0.01491 -0.01063 0.01830 23 O -0.00249 -0.01029 -0.01536 24 O 0.01249 0.00850 0.01057 25 O -0.01658 0.00265 -0.00252 26 O 0.04246 0.04880 -0.08410 27 O -0.02157 0.00178 0.03127 28 O -0.05346 -0.02017 0.03219 29 O -0.00287 -0.04178 -0.40638 30 O -0.00293 -0.00030 0.50477 31 O -0.45278 -0.00311 -0.66912 32 O 0.45343 -0.00382 -0.67058 33 O 0.00258 0.00508 -0.02282 34 O -0.00365 0.00675 0.48189 35 O 0.00737 0.01263 -0.07929 36 O -0.00520 0.01588 -0.06449 37 O 0.00036 0.00601 0.01251 38 O 0.01657 0.02054 0.02793 39 O -0.00042 -0.00626 0.00175 40 O -0.01440 0.01160 -0.00005 41 O -0.00093 -0.03427 -0.00750 42 O 0.02252 0.01217 0.01427 43 O 0.04104 -0.07917 0.00071 44 O -0.00068 -0.00853 1.42486 45 O -0.00091 0.00398 1.40034 46 O -0.00036 -0.00140 1.44032 47 Ru -0.00095 -0.00483 1.64693 48 Ru 0.00625 0.03184 -2.37370 49 Ru 0.01731 -0.11394 0.35253 50 Ru -0.00194 0.07298 -0.28022 51 Ru 0.01234 0.01624 -0.02075 52 Ru -0.01133 0.03136 -0.01399 53 Ru -0.03856 0.02534 -0.05821 54 Ru -0.00981 0.00799 0.04568 55 Ru -0.00079 0.01005 1.64226 56 Ru 0.00285 -0.04812 -2.38996 57 Ru 0.01192 0.06858 0.31975 58 Ru 0.00579 0.05712 -0.26209 59 Ru 0.00311 -0.01681 0.00030 60 Ru 0.00920 -0.02119 0.01035 61 Ti 0.03294 -0.00191 -0.05995 62 Ru -0.00085 0.00166 1.67056 63 Ru 0.00174 0.01873 -2.40397 64 Ru 0.00960 0.05547 0.30435 65 Ru 0.00538 -0.03996 -0.32219 66 Ru -0.00629 -0.00582 -0.02071 67 Ru -0.00563 0.00538 -0.00304 68 Ru 0.00685 -0.01843 -0.02410 69 O 0.01334 0.02156 0.02305 70 O 0.01708 0.00102 0.12882 71 O 0.00281 0.00497 0.00606 72 O -0.01635 0.03217 -0.01311 73 Ti -0.00380 0.00448 -0.03437 74 Ti -0.00512 -0.02977 -0.03491 75 O -0.06771 -0.01467 0.01632 76 H 0.00469 -0.01018 0.00659 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O H O Ti OO O OTi Ru OO Ti O O O O Ru OORu Ou O O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207451 -0.004792 20.171016 ( 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 0.037324 0.028071 23.355701 ( 0.0000, 0.0000, 0.0000) 9 O 3.205998 0.028297 22.701521 ( 0.0000, 0.0000, 0.0000) 10 O 1.248437 1.549389 21.379428 ( 0.0000, 0.0000, 0.0000) 11 O 5.165352 1.547673 21.399056 ( 0.0000, 0.0000, 0.0000) 12 O 0.032471 0.079371 25.942236 ( 0.0000, 0.0000, 0.0000) 13 O 4.477585 1.534101 24.721451 ( 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 3.206153 3.120657 20.178449 ( 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 0.035088 2.968676 23.347417 ( 0.0000, 0.0000, 0.0000) 23 O 3.205791 3.109754 22.560318 ( 0.0000, 0.0000, 0.0000) 24 O 1.243620 4.679719 21.426958 ( 0.0000, 0.0000, 0.0000) 25 O 5.172068 4.680820 21.442625 ( 0.0000, 0.0000, 0.0000) 26 O 0.013278 3.147746 25.879071 ( 0.0000, 0.0000, 0.0000) 27 O 4.503750 4.708707 24.718685 ( 0.0000, 0.0000, 0.0000) 28 O 1.991769 4.681673 24.782195 ( 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 3.204027 6.221354 20.162856 ( 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 0.047055 6.202369 23.419143 ( 0.0000, 0.0000, 0.0000) 38 O 3.202641 6.222325 22.784546 ( 0.0000, 0.0000, 0.0000) 39 O 1.254124 7.762698 21.422681 ( 0.0000, 0.0000, 0.0000) 40 O 5.162236 7.761906 21.440133 ( 0.0000, 0.0000, 0.0000) 41 O 0.036771 6.388304 26.017599 ( 0.0000, 0.0000, 0.0000) 42 O 4.464360 7.825527 24.594949 ( 0.0000, 0.0000, 0.0000) 43 O 1.998835 7.830887 24.622378 ( 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 0.010606 -0.000328 21.419644 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207236 1.549936 21.443313 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.233385 0.037955 24.948639 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.044338 1.539988 24.621552 ( 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 0.010720 3.112825 21.459157 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206962 4.687277 21.464639 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.280041 3.177750 25.163751 ( 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 0.011502 6.224618 21.424755 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206343 7.767657 21.480055 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.241155 6.235214 24.860260 ( 0.0000, 0.0000, 0.0000) 69 O 3.257234 6.387713 26.539065 ( 0.0000, 0.0000, 0.0000) 70 O 3.461593 3.141607 26.812986 ( 0.0000, 0.0000, 0.0000) 71 O 3.258714 -0.090854 26.624669 ( 0.0000, 0.0000, 0.0000) 72 O 1.997308 1.552546 24.765332 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.027776 7.925331 24.921881 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.061028 5.017845 24.867684 ( 0.0000, 0.0000, 0.0000) 75 O -0.186179 3.049316 27.297804 ( 0.0000, 0.0000, 0.0000) 76 H -1.185601 3.057619 27.353414 ( 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 13:16:20 -2.86 +inf -551.925114 3 1 iter: 2 13:17:26 -3.08 -2.89 -553.857018 3 1 iter: 3 13:18:31 -3.34 -1.92 -551.920455 3 1 iter: 4 13:19:36 -3.91 -2.97 -551.896979 3 1 iter: 5 13:20:41 -4.40 -3.53 -551.900510 3 1 iter: 6 13:21:45 -4.86 -3.42 -551.896760 2 1 iter: 7 13:22:50 -4.99 -3.62 -551.893895 2 1 iter: 8 13:23:56 -5.24 -3.76 -551.893649 2 1 iter: 9 13:25:00 -5.64 -3.91 -551.893800 2 1 iter: 10 13:26:06 -5.44 -4.00 -551.891917 3 1 iter: 11 13:27:10 -5.65 -3.92 -551.893482 3 1 iter: 12 13:28:15 -5.97 -4.21 -551.892865 2 1 iter: 13 13:29:20 -6.34 -4.25 -551.892993 2 1 iter: 14 13:30:25 -6.70 -4.43 -551.893085 2 1 iter: 15 13:31:30 -6.80 -4.51 -551.892797 2 1 iter: 16 13:32:35 -6.90 -4.34 -551.892988 2 1 iter: 17 13:33:41 -7.06 -4.72 -551.893241 2 1 iter: 18 13:34:46 -7.36 -4.72 -551.892877 2 1 iter: 19 13:35:51 -7.42 -4.63 -551.893062 2 1 Converged after 19 iterations. Dipole moment: (-68.381412, -51.494384, -0.481403) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +444.884564 Potential: -612.349350 External: +0.000000 XC: -409.763081 Entropy (-ST): -1.693053 Local: +26.181332 -------------------------- Free energy: -552.739588 Extrapolated: -551.893062 Dipole-layer corrected work functions: 5.685497, 7.146033 eV Fermi level: -6.41576 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52144 0.49471 0 341 -6.45064 0.39088 0 342 -6.43170 0.35984 0 343 -6.39341 0.29623 1 340 -6.51070 0.48065 1 341 -6.45840 0.40333 1 342 -6.44331 0.37896 1 343 -6.40583 0.31679 Gap: 0.026 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 0.00160 0.03532 -0.34266 1 O -0.00442 0.02183 0.51080 2 O -0.46108 -0.00504 -0.65232 3 O 0.45871 -0.00575 -0.65306 4 O -0.00137 -0.00417 -0.00413 5 O -0.00774 -0.09949 0.30114 6 O -0.04998 0.00611 -0.02852 7 O 0.05464 0.00542 -0.01386 8 O 0.00370 0.00156 -0.00419 9 O -0.00151 0.00846 0.00439 10 O 0.00592 0.00356 -0.00061 11 O -0.00896 -0.00102 0.00143 12 O -0.00972 0.00194 0.00267 13 O 0.00032 -0.00218 -0.01445 14 O -0.00098 -0.02155 -0.33910 15 O -0.00353 -0.01748 0.51882 16 O -0.45409 0.01016 -0.66054 17 O 0.45329 0.01049 -0.66182 18 O -0.00222 -0.00073 0.00094 19 O -0.00309 -0.07001 0.33807 20 O -0.02847 -0.00699 -0.06059 21 O 0.03128 -0.00834 -0.04751 22 O 0.00868 -0.00649 0.00529 23 O -0.00134 -0.00325 0.00638 24 O 0.00621 0.00276 -0.00246 25 O -0.00482 0.00028 -0.00100 26 O 0.00822 0.01914 0.00818 27 O -0.01153 0.00284 0.00512 28 O -0.00682 -0.00419 -0.02530 29 O -0.00283 -0.04209 -0.40555 30 O -0.00300 0.00005 0.50558 31 O -0.45261 -0.00319 -0.66869 32 O 0.45322 -0.00388 -0.67008 33 O 0.00051 0.00119 -0.00666 34 O -0.00418 0.00445 0.47809 35 O 0.00834 0.01246 -0.07967 36 O -0.00613 0.01510 -0.06553 37 O 0.00062 0.00465 0.00207 38 O 0.00743 0.00474 0.00077 39 O -0.00246 0.00040 -0.00457 40 O -0.00517 0.00576 0.00264 41 O -0.00281 -0.01266 -0.00601 42 O 0.00259 0.00006 0.01234 43 O 0.01598 -0.01352 -0.00997 44 O -0.00066 -0.00847 1.42622 45 O -0.00101 0.00433 1.40200 46 O -0.00032 -0.00162 1.44245 47 Ru -0.00092 -0.00489 1.64730 48 Ru 0.00604 0.03174 -2.37118 49 Ru 0.01593 -0.12044 0.35004 50 Ru -0.00204 0.07540 -0.27894 51 Ru 0.00208 0.00506 -0.00685 52 Ru -0.00430 0.00505 -0.00743 53 Ru -0.01600 0.00496 -0.00187 54 Ru -0.00382 -0.00039 0.01645 55 Ru -0.00074 0.01001 1.64262 56 Ru 0.00297 -0.04898 -2.38801 57 Ru 0.01025 0.07400 0.31661 58 Ru 0.00566 0.05322 -0.25889 59 Ru -0.00062 -0.00389 -0.00362 60 Ru 0.00178 -0.00080 0.00194 61 Ti 0.00789 -0.00633 0.01593 62 Ru -0.00078 0.00164 1.67083 63 Ru 0.00168 0.01947 -2.40127 64 Ru 0.00971 0.05441 0.30678 65 Ru 0.00499 -0.03825 -0.32073 66 Ru -0.00531 0.00047 -0.00747 67 Ru -0.00386 0.00139 -0.00187 68 Ru 0.00108 -0.00269 0.01203 69 O -0.01239 0.00488 0.00386 70 O -0.01028 0.00308 0.01271 71 O -0.01229 0.02183 -0.02239 72 O -0.01014 0.01246 0.01253 73 Ti 0.00177 -0.00384 -0.01452 74 Ti -0.00560 -0.00468 -0.01205 75 O 0.00261 -0.00589 -0.04441 76 H -0.02300 -0.00651 -0.00888 Writing to Ti-ACD-OOH3-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.019 2.019 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 241.854 241.854 1.0% | Hamiltonian: 9.814 0.003 0.0% | Atomic: 1.322 0.016 0.0% | XC Correction: 1.305 1.305 0.0% | Calculate atomic Hamiltonians: 0.209 0.209 0.0% | Communicate: 3.960 3.960 0.0% | Hartree integrate/restrict: 0.080 0.080 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.539 1.026 0.0% | Communicate bwd 0: 0.278 0.278 0.0% | Communicate bwd 1: 0.294 0.294 0.0% | Communicate fwd 0: 0.252 0.252 0.0% | Communicate fwd 1: 0.318 0.318 0.0% | fft: 0.172 0.172 0.0% | fft2: 0.200 0.200 0.0% | XC 3D grid: 1.688 1.688 0.0% | vbar: 0.014 0.014 0.0% | LCAO initialization: 43.293 5.001 0.0% | LCAO eigensolver: 21.322 0.023 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.507 6.507 0.0% | Orbital Layouts: 14.739 14.739 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.052 0.052 0.0% | LCAO to grid: 13.934 13.934 0.1% | Set positions (LCAO WFS): 3.036 2.378 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.369 0.369 0.0% | mktci: 0.284 0.284 0.0% | Redistribute: 0.024 0.024 0.0% | SCF-cycle: 22518.595 0.982 0.0% | Davidson: 22152.770 3440.055 14.5% |-----| Apply hamiltonian: 442.281 442.281 1.9% || Subspace diag: 3501.096 0.240 0.0% | calc_h_matrix: 1250.086 866.505 3.6% || Apply hamiltonian: 383.581 383.581 1.6% || diagonalize: 185.100 185.100 0.8% | rotate_psi: 2065.671 2065.671 8.7% |--| calc. matrices: 8884.759 6324.228 26.6% |----------| Apply hamiltonian: 2560.531 2560.531 10.8% |---| diagonalize: 1797.395 1797.395 7.6% |--| rotate_psi: 4087.184 4087.184 17.2% |------| Density: 45.419 0.014 0.0% | Atomic density matrices: 5.570 5.570 0.0% | Mix: 1.844 1.844 0.0% | Multipole moments: 0.268 0.268 0.0% | Pseudo density: 37.722 37.711 0.2% | Symmetrize density: 0.011 0.011 0.0% | Hamiltonian: 205.961 0.068 0.0% | Atomic: 27.588 0.397 0.0% | XC Correction: 27.191 27.191 0.1% | Calculate atomic Hamiltonians: 3.612 3.612 0.0% | Communicate: 83.432 83.432 0.4% | Hartree integrate/restrict: 1.748 1.748 0.0% | Poisson: 53.678 21.783 0.1% | Communicate bwd 0: 5.650 5.650 0.0% | Communicate bwd 1: 6.272 6.272 0.0% | Communicate fwd 0: 5.266 5.266 0.0% | Communicate fwd 1: 6.680 6.680 0.0% | fft: 3.720 3.720 0.0% | fft2: 4.307 4.307 0.0% | XC 3D grid: 35.540 35.540 0.1% | vbar: 0.295 0.295 0.0% | Orthonormalize: 113.463 0.016 0.0% | calc_s_matrix: 18.675 18.675 0.1% | inverse-cholesky: 47.999 47.999 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 46.769 46.769 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 988.610 988.610 4.2% |-| ------------------------------------------------------------------- Total: 23804.211 100.0% Memory usage: 522.58 MiB Date: Mon Aug 28 13:36:08 2023