___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node499.cluster Date: Tue Aug 22 09:18:31 2023 Arch: x86_64 Pid: 12484 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 Reference energy: -2760149.637727 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.91 MiB Calculator: 225.73 MiB Density: 6.13 MiB Arrays: 1.56 MiB Localized functions: 3.99 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: 218.31 MiB Arrays psit_nG: 143.44 MiB Eigensolver: 73.81 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 408 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 408 bands from LCAO basis set O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197189 -0.004450 20.132616 ( 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 -0.000562 0.103494 23.351404 ( 0.0000, 0.0000, 0.0000) 9 O 3.197594 0.007268 22.766643 ( 0.0000, 0.0000, 0.0000) 10 O 1.249947 1.550243 21.396193 ( 0.0000, 0.0000, 0.0000) 11 O 5.144050 1.550203 21.395196 ( 0.0000, 0.0000, 0.0000) 12 O -0.000193 0.030835 25.962508 ( 0.0000, 0.0000, 0.0000) 13 O 4.423013 1.474750 24.769901 ( 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 3.197288 3.114288 20.165376 ( 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 -0.000999 3.071641 23.385820 ( 0.0000, 0.0000, 0.0000) 23 O 3.197495 3.096063 22.563507 ( 0.0000, 0.0000, 0.0000) 24 O 1.222961 4.655315 21.426335 ( 0.0000, 0.0000, 0.0000) 25 O 5.171458 4.655336 21.425509 ( 0.0000, 0.0000, 0.0000) 26 O 4.470825 4.671132 24.776972 ( 0.0000, 0.0000, 0.0000) 27 O 1.920910 4.670675 24.776680 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197250 6.216030 20.166776 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001451 6.166768 23.406082 ( 0.0000, 0.0000, 0.0000) 37 O 3.197626 6.224155 22.549554 ( 0.0000, 0.0000, 0.0000) 38 O 1.233155 7.776962 21.441672 ( 0.0000, 0.0000, 0.0000) 39 O 5.161509 7.777058 21.440740 ( 0.0000, 0.0000, 0.0000) 40 O -0.001294 6.168064 25.953266 ( 0.0000, 0.0000, 0.0000) 41 O 4.460432 7.818522 24.714274 ( 0.0000, 0.0000, 0.0000) 42 O 1.932436 7.817499 24.712629 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000532 0.010405 21.434049 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197055 1.506439 21.462602 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196310 -0.017574 25.045075 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000758 1.451732 24.715428 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000580 3.094322 21.425654 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197244 4.661192 21.442205 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001303 4.651687 24.691293 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000513 6.216558 21.458264 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197231 7.825101 21.474263 ( 0.0000, 0.0000, 0.0000) 67 O 3.192136 -0.062705 26.708299 ( 0.0000, 0.0000, 0.0000) 68 O 1.970580 1.476193 24.767286 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197048 6.249750 25.154445 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196686 3.131571 25.169361 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000554 7.719956 25.022059 ( 0.0000, 0.0000, 0.0000) 72 O 3.195460 3.042371 26.806941 ( 0.0000, 0.0000, 0.0000) 73 O 3.197670 6.320179 26.795420 ( 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 09:20:25 +0.47 +inf -720.398905 3 1 iter: 2 09:21:19 +1.77 -1.01 -1816.401774 37 1 iter: 3 09:22:14 +0.26 -0.65 -588.964556 37 1 iter: 4 09:23:08 +1.05 -1.11 -612.581545 37 1 iter: 5 09:24:02 +0.83 -1.14 -609.198876 4 1 iter: 6 09:24:57 +0.74 -1.18 -609.014086 38 1 iter: 7 09:25:51 -0.09 -1.19 -553.746278 37 1 iter: 8 09:26:45 -0.75 -1.33 -654.946301 3 1 iter: 9 09:27:40 -0.54 -1.17 -547.095225 3 1 iter: 10 09:28:34 -0.91 -1.38 -540.892596 36 1 iter: 11 09:29:28 -0.99 -1.43 -539.551129 2 1 iter: 12 09:30:23 -1.12 -1.48 -537.327673 4 1 iter: 13 09:31:18 -1.35 -1.54 -536.418212 4 1 iter: 14 09:32:12 -1.49 -1.58 -554.813509 35 1 iter: 15 09:33:07 -1.40 -1.40 -542.022978 3 1 iter: 16 09:34:01 -1.66 -1.53 -535.495148 4 1 iter: 17 09:34:55 -2.01 -1.75 -536.297731 3 1 iter: 18 09:35:50 -2.24 -1.77 -536.725234 37 1 iter: 19 09:36:44 -2.21 -1.78 -536.758794 3 1 iter: 20 09:37:38 -2.43 -1.91 -535.821644 4 1 iter: 21 09:38:33 -2.55 -2.05 -535.220012 3 1 iter: 22 09:39:27 -2.75 -2.25 -535.026214 3 1 iter: 23 09:40:21 -2.96 -2.38 -535.161633 3 1 iter: 24 09:41:15 -3.23 -2.32 -535.203010 3 1 iter: 25 09:42:10 -3.14 -2.28 -534.913011 3 1 iter: 26 09:43:04 -3.20 -2.63 -534.902438 3 1 iter: 27 09:43:58 -3.47 -2.72 -534.903232 3 1 iter: 28 09:44:53 -3.58 -2.79 -534.897745 3 1 iter: 29 09:45:47 -3.67 -2.88 -534.888795 3 1 iter: 30 09:46:42 -4.01 -3.06 -534.889021 2 1 iter: 31 09:47:36 -4.26 -3.11 -534.925395 3 1 iter: 32 09:48:30 -4.40 -2.80 -534.887098 3 1 iter: 33 09:49:25 -4.66 -3.17 -534.886124 3 1 iter: 34 09:50:19 -4.88 -3.38 -534.885463 3 1 iter: 35 09:51:14 -4.99 -3.44 -534.885798 3 1 iter: 36 09:52:08 -5.20 -3.44 -534.885154 3 1 iter: 37 09:53:02 -5.25 -3.53 -534.887708 2 1 iter: 38 09:53:57 -5.42 -3.35 -534.884920 2 1 iter: 39 09:54:51 -5.62 -3.52 -534.885174 2 1 iter: 40 09:55:45 -5.64 -3.64 -534.884994 3 1 iter: 41 09:56:39 -5.84 -3.69 -534.885456 3 1 iter: 42 09:57:34 -5.96 -3.66 -534.885177 3 1 iter: 43 09:58:28 -5.95 -3.77 -534.886270 2 1 iter: 44 09:59:22 -6.17 -3.59 -534.884987 2 1 iter: 45 10:00:17 -6.13 -3.74 -534.885533 2 1 iter: 46 10:01:11 -6.19 -3.83 -534.885496 2 1 iter: 47 10:02:06 -6.32 -3.83 -534.885768 2 1 iter: 48 10:03:00 -6.56 -3.82 -534.885579 2 1 iter: 49 10:03:55 -6.75 -3.89 -534.885811 2 1 iter: 50 10:04:49 -6.42 -3.84 -534.885396 2 1 iter: 51 10:05:44 -6.38 -3.67 -534.885528 2 1 iter: 52 10:06:38 -6.59 -4.03 -534.885452 2 1 iter: 53 10:07:32 -6.94 -4.07 -534.885474 2 1 iter: 54 10:08:26 -6.85 -4.11 -534.885387 2 1 iter: 55 10:09:21 -6.88 -4.05 -534.885476 2 1 iter: 56 10:10:15 -7.13 -4.18 -534.885279 2 1 iter: 57 10:11:09 -7.25 -4.08 -534.885440 2 1 iter: 58 10:12:04 -7.32 -4.25 -534.885395 2 1 iter: 59 10:12:58 -7.28 -4.28 -534.885390 2 1 iter: 60 10:13:52 -7.23 -4.34 -534.885331 2 1 iter: 61 10:14:47 -7.37 -4.36 -534.885435 2 1 iter: 62 10:15:41 -7.52 -4.37 -534.885274 2 1 Converged after 62 iterations. Dipole moment: (-56.425122, -51.946053, -0.637688) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +419.903899 Potential: -584.301497 External: +0.000000 XC: -394.467328 Entropy (-ST): -1.761834 Local: +24.860568 -------------------------- Free energy: -535.766191 Extrapolated: -534.885274 Dipole-layer corrected work functions: 5.687041, 7.621733 eV Fermi level: -6.65439 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77422 0.51215 0 335 -6.74558 0.47560 0 336 -6.65450 0.33353 0 337 -6.61436 0.26750 1 334 -6.73094 0.45504 1 335 -6.66362 0.34871 1 336 -6.65075 0.32728 1 337 -6.61432 0.26743 No gap Forces in eV/Ang: 0 O -0.00005 0.01914 -0.35338 1 O 0.00022 0.00528 0.47996 2 O -0.46707 -0.01022 -0.67238 3 O 0.46711 -0.01022 -0.67231 4 O -0.00001 -0.01169 -0.02615 5 O -0.00003 -0.16604 0.47250 6 O 0.00546 0.04062 -0.08047 7 O -0.00583 0.04071 -0.08136 8 O -0.00059 -0.38288 0.08199 9 O -0.00107 0.00824 0.04906 10 O 0.03529 0.02503 -0.03378 11 O -0.03465 0.02487 -0.03227 12 O 0.00084 -0.01161 0.10792 13 O 0.64822 0.53340 0.22598 14 O -0.00007 0.01774 -0.33842 15 O 0.00017 -0.00580 0.50399 16 O -0.46432 0.00368 -0.65734 17 O 0.46435 0.00369 -0.65728 18 O -0.00071 -0.01296 0.03113 19 O -0.00032 -0.02488 0.22896 20 O -0.05195 -0.00477 -0.04832 21 O 0.05154 -0.00474 -0.04926 22 O -0.00269 -0.14439 0.96171 23 O -0.00018 -0.00970 0.06368 24 O 0.05301 -0.02047 -0.02349 25 O -0.05394 -0.02061 -0.02542 26 O 0.44065 -0.53823 0.32654 27 O -0.44622 -0.53959 0.32310 28 O -0.00004 -0.04352 -0.36533 29 O 0.00017 0.00923 0.51779 30 O -0.45751 0.00545 -0.67462 31 O 0.45757 0.00547 -0.67456 32 O -0.00012 0.02928 0.03549 33 O 0.00003 0.18915 0.53301 34 O 0.01697 -0.03724 -0.08006 35 O -0.01731 -0.03736 -0.08115 36 O -0.00435 -0.10788 0.01841 37 O -0.00033 -0.02884 0.08693 38 O 0.09110 0.05615 0.02660 39 O -0.09038 0.05685 0.03149 40 O -0.00265 0.02563 0.06969 41 O 0.00315 -0.04767 0.05525 42 O -0.00147 -0.04423 0.05927 43 O 0.00005 0.00556 1.47852 44 O 0.00005 -0.01308 1.40668 45 O 0.00006 0.01058 1.40404 46 Ru 0.00000 0.00500 1.64786 47 Ru -0.00022 0.07430 -2.42818 48 Ru -0.00059 -0.03046 0.01787 49 Ru 0.00048 0.04787 -0.32987 50 Ru 0.00009 0.40553 0.06274 51 Ru -0.00028 -0.00356 0.01915 52 Ru -0.00221 -0.16955 -0.20254 53 Ru -0.00215 -0.43113 -1.11332 54 Ru 0.00000 -0.00427 1.65610 55 Ru -0.00023 0.00487 -2.39225 56 Ru -0.00043 -0.10728 0.28597 57 Ru 0.00050 0.02631 -0.26926 58 Ru -0.00015 0.02669 -0.01192 59 Ru -0.00021 -0.00338 -0.06793 60 Ru -0.00267 1.14592 -1.38711 61 Ru -0.00001 -0.00312 1.65424 62 Ru -0.00023 -0.08320 -2.42732 63 Ru -0.00060 0.11442 0.32019 64 Ru 0.00035 -0.07559 -0.29021 65 Ru 0.00096 -0.43505 0.11248 66 Ru 0.00031 0.02084 -0.01171 67 O -0.01131 0.01962 0.23656 68 O -0.64710 0.53513 0.22647 69 Ti -0.00189 0.25089 0.07377 70 Ti -0.00089 -0.08834 -0.12954 71 Ti 0.00078 0.08619 0.06870 72 O -0.00500 0.01257 0.00347 73 O -0.00239 -0.02785 -0.06860 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197189 -0.004617 20.132242 ( 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 -0.000570 0.098024 23.352575 ( 0.0000, 0.0000, 0.0000) 9 O 3.197578 0.007386 22.767344 ( 0.0000, 0.0000, 0.0000) 10 O 1.250451 1.550601 21.395711 ( 0.0000, 0.0000, 0.0000) 11 O 5.143555 1.550558 21.394735 ( 0.0000, 0.0000, 0.0000) 12 O -0.000181 0.030669 25.964050 ( 0.0000, 0.0000, 0.0000) 13 O 4.432273 1.482370 24.773129 ( 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 3.197278 3.114103 20.165820 ( 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 -0.001037 3.069578 23.399559 ( 0.0000, 0.0000, 0.0000) 23 O 3.197493 3.095924 22.564417 ( 0.0000, 0.0000, 0.0000) 24 O 1.223718 4.655023 21.426000 ( 0.0000, 0.0000, 0.0000) 25 O 5.170687 4.655042 21.425145 ( 0.0000, 0.0000, 0.0000) 26 O 4.477120 4.663443 24.781637 ( 0.0000, 0.0000, 0.0000) 27 O 1.914536 4.662967 24.781296 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197248 6.216449 20.167283 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001513 6.165227 23.406345 ( 0.0000, 0.0000, 0.0000) 37 O 3.197622 6.223743 22.550796 ( 0.0000, 0.0000, 0.0000) 38 O 1.234457 7.777764 21.442052 ( 0.0000, 0.0000, 0.0000) 39 O 5.160217 7.777871 21.441189 ( 0.0000, 0.0000, 0.0000) 40 O -0.001332 6.168431 25.954262 ( 0.0000, 0.0000, 0.0000) 41 O 4.460477 7.817841 24.715063 ( 0.0000, 0.0000, 0.0000) 42 O 1.932415 7.816867 24.713476 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000531 0.016199 21.434945 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197051 1.506388 21.462875 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196279 -0.019996 25.042181 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000789 1.445573 24.699524 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000582 3.094704 21.425484 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197241 4.661144 21.441234 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001341 4.668058 24.671477 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000499 6.210343 21.459871 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197235 7.825399 21.474095 ( 0.0000, 0.0000, 0.0000) 67 O 3.191974 -0.062424 26.711678 ( 0.0000, 0.0000, 0.0000) 68 O 1.961336 1.483837 24.770521 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197021 6.253334 25.155499 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196673 3.130309 25.167511 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000543 7.721187 25.023040 ( 0.0000, 0.0000, 0.0000) 72 O 3.195389 3.042550 26.806990 ( 0.0000, 0.0000, 0.0000) 73 O 3.197636 6.319782 26.794440 ( 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 10:17:49 -2.12 +inf -536.190814 3 1 iter: 2 10:18:44 -1.48 -2.13 -609.021276 36 1 iter: 3 10:19:38 -1.81 -1.25 -535.793315 34 1 iter: 4 10:20:33 -2.40 -2.27 -535.062629 4 1 iter: 5 10:21:27 -3.00 -2.72 -535.028625 3 1 iter: 6 10:22:21 -3.42 -2.99 -535.020615 3 1 iter: 7 10:23:16 -4.01 -3.15 -535.015000 3 1 iter: 8 10:24:10 -4.03 -3.18 -535.028902 3 1 iter: 9 10:25:05 -4.44 -2.85 -535.009873 2 1 iter: 10 10:25:59 -4.53 -3.12 -535.005313 2 1 iter: 11 10:26:54 -4.60 -3.38 -535.005419 2 1 iter: 12 10:27:48 -4.69 -3.34 -535.005245 3 1 iter: 13 10:28:43 -4.69 -3.46 -535.010357 3 1 iter: 14 10:29:37 -5.20 -3.22 -535.003734 2 1 iter: 15 10:30:32 -5.34 -3.81 -535.005251 2 1 iter: 16 10:31:26 -5.53 -3.56 -535.003894 2 1 iter: 17 10:32:20 -5.66 -3.88 -535.003400 2 1 iter: 18 10:33:14 -6.21 -3.90 -535.003462 2 1 iter: 19 10:34:09 -6.61 -4.06 -535.003569 2 1 iter: 20 10:35:03 -6.33 -4.13 -535.003351 2 1 iter: 21 10:35:57 -6.40 -4.32 -535.003367 2 1 iter: 22 10:36:51 -6.71 -4.48 -535.003444 2 1 iter: 23 10:37:46 -6.90 -4.43 -535.003282 2 1 iter: 24 10:38:40 -7.16 -4.18 -535.003351 2 1 iter: 25 10:39:35 -7.25 -4.40 -535.003384 2 1 iter: 26 10:40:29 -7.46 -4.64 -535.003394 2 1 Converged after 26 iterations. Dipole moment: (-56.396891, -51.974685, -0.643699) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +421.673412 Potential: -585.789772 External: +0.000000 XC: -394.765158 Entropy (-ST): -1.754087 Local: +24.755168 -------------------------- Free energy: -535.880438 Extrapolated: -535.003394 Dipole-layer corrected work functions: 5.686073, 7.639000 eV Fermi level: -6.66254 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77856 0.50759 0 335 -6.75355 0.47535 0 336 -6.65851 0.32662 0 337 -6.62366 0.26935 1 334 -6.73881 0.45464 1 335 -6.67242 0.34979 1 336 -6.66100 0.33078 1 337 -6.62244 0.26739 Gap: 0.011 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 0.02030 -0.36107 1 O 0.00023 0.00504 0.48121 2 O -0.45997 -0.01004 -0.66486 3 O 0.46001 -0.01004 -0.66478 4 O -0.00002 -0.00225 -0.01839 5 O -0.00006 -0.13395 0.46364 6 O 0.00467 0.04009 -0.07987 7 O -0.00504 0.04017 -0.08076 8 O -0.00009 -0.39371 -0.01551 9 O -0.00109 0.02221 0.10104 10 O 0.03427 0.04626 -0.00610 11 O -0.03303 0.04591 -0.00415 12 O 0.00067 -0.08298 0.03106 13 O 0.47689 0.43215 0.20593 14 O -0.00007 0.01938 -0.34758 15 O 0.00018 -0.00515 0.50649 16 O -0.45725 0.00387 -0.64966 17 O 0.45728 0.00387 -0.64959 18 O -0.00074 -0.01750 0.02006 19 O -0.00033 -0.01957 0.21572 20 O -0.05397 -0.00376 -0.04600 21 O 0.05357 -0.00372 -0.04693 22 O -0.00488 -0.06662 0.62545 23 O -0.00022 -0.00998 0.06029 24 O 0.04584 -0.05134 -0.00022 25 O -0.04711 -0.05129 -0.00306 26 O 0.40365 -0.44085 0.25995 27 O -0.39952 -0.43658 0.26506 28 O -0.00004 -0.04457 -0.37319 29 O 0.00017 0.00856 0.51770 30 O -0.44961 0.00532 -0.66724 31 O 0.44967 0.00534 -0.66718 32 O -0.00026 0.02970 0.02864 33 O 0.00008 0.16040 0.52627 34 O 0.01866 -0.03787 -0.08196 35 O -0.01901 -0.03799 -0.08305 36 O -0.00408 -0.02742 -0.07202 37 O -0.00027 -0.02776 0.09291 38 O 0.01479 0.03754 0.03132 39 O -0.01450 0.03801 0.03505 40 O -0.00204 0.13334 0.03160 41 O -0.01364 -0.05871 0.04163 42 O 0.01432 -0.05650 0.04502 43 O 0.00005 0.00489 1.48196 44 O 0.00005 -0.01235 1.40959 45 O 0.00006 0.01054 1.40719 46 Ru 0.00001 0.00428 1.64881 47 Ru -0.00022 0.07508 -2.42071 48 Ru -0.00060 -0.03091 0.01612 49 Ru 0.00048 0.03137 -0.31674 50 Ru 0.00014 0.17133 -0.01020 51 Ru -0.00018 0.01370 -0.00233 52 Ru -0.00130 -0.00638 0.02010 53 Ru -0.00153 -0.36022 -0.79668 54 Ru 0.00000 -0.00412 1.65866 55 Ru -0.00023 0.00457 -2.38451 56 Ru -0.00045 -0.10896 0.28668 57 Ru 0.00047 0.03981 -0.25648 58 Ru -0.00016 -0.02039 0.02737 59 Ru -0.00022 -0.00126 -0.05163 60 Ru -0.00284 0.90630 -1.03826 61 Ru -0.00001 -0.00250 1.65502 62 Ru -0.00023 -0.08353 -2.42072 63 Ru -0.00060 0.11639 0.31967 64 Ru 0.00032 -0.07487 -0.28078 65 Ru 0.00038 -0.15949 -0.01987 66 Ru 0.00034 0.00898 -0.01003 67 O -0.01337 0.04593 -0.02801 68 O -0.46543 0.42533 0.20380 69 Ti -0.00129 0.16399 0.05793 70 Ti -0.00130 -0.12444 -0.02031 71 Ti 0.00023 0.15663 0.20087 72 O -0.00496 0.01786 -0.05571 73 O -0.00229 -0.01860 -0.02669 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197188 -0.004709 20.131702 ( 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 -0.000574 0.086992 23.352433 ( 0.0000, 0.0000, 0.0000) 9 O 3.197548 0.007968 22.770027 ( 0.0000, 0.0000, 0.0000) 10 O 1.251417 1.551837 21.395456 ( 0.0000, 0.0000, 0.0000) 11 O 5.142622 1.551785 21.394534 ( 0.0000, 0.0000, 0.0000) 12 O -0.000162 0.028552 25.965155 ( 0.0000, 0.0000, 0.0000) 13 O 4.446192 1.494820 24.778977 ( 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 3.197257 3.113625 20.166417 ( 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 -0.001168 3.067472 23.418150 ( 0.0000, 0.0000, 0.0000) 23 O 3.197487 3.095644 22.566121 ( 0.0000, 0.0000, 0.0000) 24 O 1.225028 4.653673 21.425923 ( 0.0000, 0.0000, 0.0000) 25 O 5.169342 4.653693 21.424992 ( 0.0000, 0.0000, 0.0000) 26 O 4.488576 4.650759 24.789143 ( 0.0000, 0.0000, 0.0000) 27 O 1.903167 4.650386 24.788920 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197241 6.217282 20.168109 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001629 6.164214 23.404593 ( 0.0000, 0.0000, 0.0000) 37 O 3.197614 6.222960 22.553389 ( 0.0000, 0.0000, 0.0000) 38 O 1.235102 7.778875 21.442918 ( 0.0000, 0.0000, 0.0000) 39 O 5.159581 7.778995 21.442164 ( 0.0000, 0.0000, 0.0000) 40 O -0.001391 6.171853 25.955265 ( 0.0000, 0.0000, 0.0000) 41 O 4.460145 7.816225 24.716274 ( 0.0000, 0.0000, 0.0000) 42 O 1.932770 7.815316 24.714784 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000527 0.021720 21.434878 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197045 1.506721 21.462875 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196240 -0.020667 25.042076 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000834 1.435236 24.676179 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000587 3.094273 21.426135 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197235 4.661102 21.439734 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001421 4.694251 24.641246 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000487 6.205030 21.459711 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197245 7.825687 21.473808 ( 0.0000, 0.0000, 0.0000) 67 O 3.191604 -0.061213 26.711688 ( 0.0000, 0.0000, 0.0000) 68 O 1.947707 1.496122 24.776317 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196983 6.258204 25.157174 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196638 3.126920 25.166611 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000535 7.725377 25.028287 ( 0.0000, 0.0000, 0.0000) 72 O 3.195249 3.043036 26.805603 ( 0.0000, 0.0000, 0.0000) 73 O 3.197571 6.319231 26.793564 ( 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 10:42:36 -1.79 +inf -536.657096 3 1 iter: 2 10:43:30 -1.37 -2.10 -616.753064 31 1 iter: 3 10:44:25 -1.72 -1.22 -536.003208 37 1 iter: 4 10:45:19 -2.29 -2.25 -535.237022 4 1 iter: 5 10:46:14 -3.01 -2.58 -535.174936 3 1 iter: 6 10:47:08 -3.39 -2.87 -535.163261 3 1 iter: 7 10:48:03 -3.90 -2.98 -535.150208 3 1 iter: 8 10:48:57 -3.80 -3.04 -535.172185 3 1 iter: 9 10:49:51 -4.37 -2.74 -535.151417 3 1 iter: 10 10:50:45 -4.10 -2.86 -535.134270 3 1 iter: 11 10:51:40 -4.30 -3.18 -535.134510 3 1 iter: 12 10:52:34 -4.46 -3.07 -535.130215 3 1 iter: 13 10:53:29 -4.26 -3.35 -535.138037 3 1 iter: 14 10:54:23 -4.70 -3.10 -535.129315 3 1 iter: 15 10:55:18 -4.84 -3.42 -535.127426 2 1 iter: 16 10:56:12 -5.11 -3.79 -535.127792 2 1 iter: 17 10:57:07 -5.50 -3.68 -535.127088 3 1 iter: 18 10:58:02 -5.76 -3.83 -535.127243 3 1 iter: 19 10:58:56 -6.25 -3.80 -535.127239 3 1 iter: 20 10:59:50 -6.18 -4.04 -535.127135 2 1 iter: 21 11:00:44 -5.94 -4.00 -535.127299 2 1 iter: 22 11:01:39 -6.06 -3.73 -535.127173 2 1 iter: 23 11:02:33 -6.24 -3.96 -535.127094 2 1 iter: 24 11:03:27 -6.39 -3.99 -535.127104 2 1 iter: 25 11:04:21 -6.36 -4.11 -535.127247 2 1 iter: 26 11:05:16 -6.91 -4.29 -535.127094 2 1 iter: 27 11:06:10 -7.39 -4.51 -535.127104 2 1 iter: 28 11:07:05 -7.04 -4.42 -535.127261 2 1 iter: 29 11:07:59 -7.11 -4.41 -535.127201 2 1 iter: 30 11:08:54 -7.39 -4.77 -535.127220 2 1 iter: 31 11:09:48 -7.81 -4.87 -535.127224 2 1 Converged after 31 iterations. Dipole moment: (-56.355216, -51.854519, -0.645903) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.099741 Potential: -588.675146 External: +0.000000 XC: -395.420352 Entropy (-ST): -1.744488 Local: +24.740778 -------------------------- Free energy: -535.999468 Extrapolated: -535.127224 Dipole-layer corrected work functions: 5.685395, 7.645008 eV Fermi level: -6.66520 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77752 0.50305 0 335 -6.75476 0.47336 0 336 -6.65455 0.31559 0 337 -6.62823 0.27241 1 334 -6.74022 0.45281 1 335 -6.67717 0.35326 1 336 -6.66789 0.33782 1 337 -6.62526 0.26764 No gap Forces in eV/Ang: 0 O -0.00004 0.02378 -0.36407 1 O 0.00024 0.00528 0.48338 2 O -0.45994 -0.01017 -0.66423 3 O 0.45998 -0.01017 -0.66416 4 O 0.00004 0.00658 -0.00867 5 O -0.00015 -0.09589 0.43824 6 O 0.00318 0.03955 -0.07972 7 O -0.00355 0.03962 -0.08064 8 O -0.00127 -0.36375 -0.10888 9 O -0.00100 0.05253 0.14209 10 O 0.02283 0.05004 0.03458 11 O -0.02111 0.04901 0.03686 12 O 0.00076 -0.13570 -0.01903 13 O 0.27987 0.20998 0.17055 14 O -0.00006 0.02149 -0.34841 15 O 0.00019 -0.00464 0.51021 16 O -0.45751 0.00408 -0.64891 17 O 0.45755 0.00407 -0.64884 18 O -0.00075 -0.02020 0.00681 19 O -0.00029 -0.01624 0.19513 20 O -0.05656 -0.00280 -0.04307 21 O 0.05615 -0.00275 -0.04399 22 O -0.00511 -0.00779 0.23729 23 O -0.00036 -0.00795 0.04480 24 O 0.02543 -0.06573 0.02892 25 O -0.02683 -0.06536 0.02529 26 O 0.27707 -0.28783 0.20716 27 O -0.25628 -0.27921 0.20960 28 O -0.00004 -0.04751 -0.37550 29 O 0.00018 0.00723 0.51849 30 O -0.44782 0.00543 -0.66704 31 O 0.44787 0.00545 -0.66698 32 O -0.00055 0.02974 0.02551 33 O 0.00013 0.13053 0.49751 34 O 0.02160 -0.03826 -0.08387 35 O -0.02195 -0.03839 -0.08497 36 O -0.00426 0.10587 -0.19658 37 O -0.00025 -0.02939 0.08121 38 O -0.03071 0.01686 0.03038 39 O 0.03108 0.01724 0.03290 40 O -0.00173 0.22865 -0.00939 41 O -0.06058 -0.04187 0.03817 42 O 0.06004 -0.04067 0.04019 43 O 0.00006 0.00431 1.48327 44 O 0.00005 -0.01167 1.41052 45 O 0.00006 0.01040 1.40815 46 Ru 0.00001 0.00328 1.64994 47 Ru -0.00024 0.07601 -2.41854 48 Ru -0.00062 -0.03088 0.01152 49 Ru 0.00046 0.01125 -0.29789 50 Ru 0.00039 -0.05201 -0.10359 51 Ru 0.00003 0.01920 -0.00031 52 Ru 0.00152 0.09936 -0.04803 53 Ru 0.00007 -0.23166 -0.40078 54 Ru 0.00001 -0.00415 1.66153 55 Ru -0.00024 0.00414 -2.38152 56 Ru -0.00049 -0.11264 0.28304 57 Ru 0.00041 0.05566 -0.23910 58 Ru -0.00029 -0.04807 0.06270 59 Ru -0.00029 -0.00458 -0.01606 60 Ru -0.00073 0.51943 -0.51540 61 Ru -0.00000 -0.00141 1.65615 62 Ru -0.00023 -0.08374 -2.41927 63 Ru -0.00061 0.11999 0.31517 64 Ru 0.00031 -0.07379 -0.27594 65 Ru -0.00029 0.07097 -0.17542 66 Ru 0.00024 0.00665 0.01604 67 O -0.01227 0.06250 -0.02027 68 O -0.28329 0.19924 0.17355 69 Ti -0.00037 0.05075 0.04642 70 Ti -0.00199 -0.13846 -0.00343 71 Ti -0.00044 0.24749 0.28613 72 O -0.00386 0.00700 -0.01793 73 O -0.00196 -0.00495 0.00416 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197189 -0.004638 20.131182 ( 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 -0.000608 0.072632 23.350166 ( 0.0000, 0.0000, 0.0000) 9 O 3.197508 0.009452 22.774592 ( 0.0000, 0.0000, 0.0000) 10 O 1.252473 1.553592 21.396024 ( 0.0000, 0.0000, 0.0000) 11 O 5.141622 1.553512 21.395183 ( 0.0000, 0.0000, 0.0000) 12 O -0.000133 0.024507 25.965573 ( 0.0000, 0.0000, 0.0000) 13 O 4.460792 1.506768 24.786161 ( 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 3.197229 3.112913 20.166936 ( 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 -0.001349 3.065886 23.434855 ( 0.0000, 0.0000, 0.0000) 23 O 3.197475 3.095310 22.568093 ( 0.0000, 0.0000, 0.0000) 24 O 1.226351 4.651526 21.426472 ( 0.0000, 0.0000, 0.0000) 25 O 5.167970 4.651554 21.425419 ( 0.0000, 0.0000, 0.0000) 26 O 4.501321 4.636896 24.798231 ( 0.0000, 0.0000, 0.0000) 27 O 1.890918 4.636759 24.798099 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197225 6.218420 20.169170 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001791 6.165843 23.399401 ( 0.0000, 0.0000, 0.0000) 37 O 3.197604 6.221851 22.556653 ( 0.0000, 0.0000, 0.0000) 38 O 1.235000 7.779930 21.444074 ( 0.0000, 0.0000, 0.0000) 39 O 5.159699 7.780068 21.443441 ( 0.0000, 0.0000, 0.0000) 40 O -0.001465 6.178635 25.955720 ( 0.0000, 0.0000, 0.0000) 41 O 4.458619 7.814417 24.717860 ( 0.0000, 0.0000, 0.0000) 42 O 1.934298 7.813576 24.716472 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000516 0.024301 21.432692 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197042 1.507287 21.462940 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196250 -0.019284 25.040151 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000859 1.424033 24.653182 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000596 3.093086 21.427805 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197224 4.660966 21.438495 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001480 4.721276 24.611756 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000485 6.202860 21.456013 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197255 7.826037 21.474018 ( 0.0000, 0.0000, 0.0000) 67 O 3.191127 -0.059199 26.712123 ( 0.0000, 0.0000, 0.0000) 68 O 1.933151 1.507761 24.783551 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196952 6.262312 25.159210 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196574 3.122003 25.165673 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000539 7.733136 25.037304 ( 0.0000, 0.0000, 0.0000) 72 O 3.195084 3.043444 26.804637 ( 0.0000, 0.0000, 0.0000) 73 O 3.197491 6.318787 26.793043 ( 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 11:11:55 -1.76 +inf -535.814214 4 1 iter: 2 11:12:50 -1.74 -2.28 -567.083867 37 1 iter: 3 11:13:45 -2.17 -1.42 -536.216592 35 1 iter: 4 11:14:39 -2.53 -2.18 -535.325671 4 1 iter: 5 11:15:34 -3.22 -2.56 -535.223544 3 1 iter: 6 11:16:28 -3.56 -3.05 -535.229216 3 1 iter: 7 11:17:23 -4.21 -2.90 -535.216153 3 1 iter: 8 11:18:17 -3.95 -3.12 -535.227668 3 1 iter: 9 11:19:12 -4.39 -2.82 -535.205412 2 1 iter: 10 11:20:07 -4.46 -3.12 -535.201876 3 1 iter: 11 11:21:02 -4.65 -3.27 -535.200595 3 1 iter: 12 11:21:56 -4.80 -3.25 -535.199387 3 1 iter: 13 11:22:50 -4.64 -3.45 -535.203454 3 1 iter: 14 11:23:45 -5.29 -3.23 -535.198075 2 1 iter: 15 11:24:39 -5.34 -3.78 -535.199028 2 1 iter: 16 11:25:34 -5.52 -3.60 -535.198450 2 1 iter: 17 11:26:28 -5.78 -3.78 -535.198228 3 1 iter: 18 11:27:23 -6.03 -3.93 -535.198243 2 1 iter: 19 11:28:18 -6.41 -4.07 -535.198427 2 1 iter: 20 11:29:12 -6.12 -3.90 -535.198181 2 1 iter: 21 11:30:07 -6.29 -3.83 -535.198165 2 1 iter: 22 11:31:02 -6.22 -4.18 -535.198095 2 1 iter: 23 11:31:56 -6.42 -4.09 -535.198059 2 1 iter: 24 11:32:50 -6.62 -4.17 -535.198098 2 1 iter: 25 11:33:45 -6.71 -4.23 -535.198132 2 1 iter: 26 11:34:39 -7.14 -4.50 -535.198073 2 1 iter: 27 11:35:34 -7.14 -4.34 -535.198165 1 1 iter: 28 11:36:28 -7.43 -4.67 -535.198134 2 1 Converged after 28 iterations. Dipole moment: (-56.315814, -51.471998, -0.648929) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.410311 Potential: -591.427638 External: +0.000000 XC: -396.038477 Entropy (-ST): -1.741461 Local: +24.728402 -------------------------- Free energy: -536.068865 Extrapolated: -535.198134 Dipole-layer corrected work functions: 5.685416, 7.654212 eV Fermi level: -6.66981 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78164 0.50244 0 335 -6.75545 0.46793 0 336 -6.65329 0.30585 0 337 -6.63429 0.27473 1 334 -6.74319 0.45042 1 335 -6.68758 0.36286 1 336 -6.67558 0.34294 1 337 -6.63011 0.26801 No gap Forces in eV/Ang: 0 O -0.00002 0.02916 -0.36873 1 O 0.00025 0.00584 0.48626 2 O -0.46032 -0.01055 -0.66454 3 O 0.46037 -0.01055 -0.66447 4 O 0.00018 0.01272 0.00444 5 O -0.00023 -0.06704 0.40549 6 O 0.00160 0.03923 -0.07963 7 O -0.00197 0.03930 -0.08057 8 O -0.00407 -0.41146 -0.17683 9 O -0.00041 0.07174 0.16157 10 O 0.00323 0.03343 0.06269 11 O -0.00238 0.03225 0.06490 12 O 0.00028 -0.11448 -0.00696 13 O 0.10023 0.05029 0.13009 14 O -0.00005 0.02286 -0.34756 15 O 0.00021 -0.00442 0.51351 16 O -0.45812 0.00436 -0.64919 17 O 0.45816 0.00435 -0.64911 18 O -0.00064 -0.02073 -0.00568 19 O -0.00020 -0.01799 0.18203 20 O -0.05982 -0.00211 -0.03947 21 O 0.05940 -0.00205 -0.04038 22 O -0.00608 0.07076 -0.07672 23 O -0.00050 -0.00691 0.03100 24 O -0.00395 -0.05443 0.03920 25 O 0.00312 -0.05314 0.03615 26 O 0.11823 -0.20024 0.15906 27 O -0.11314 -0.19604 0.16483 28 O -0.00003 -0.05311 -0.37978 29 O 0.00019 0.00580 0.52029 30 O -0.44607 0.00575 -0.66792 31 O 0.44611 0.00577 -0.66786 32 O -0.00085 0.02816 0.02563 33 O 0.00018 0.10837 0.45228 34 O 0.02381 -0.03832 -0.08510 35 O -0.02418 -0.03845 -0.08623 36 O -0.00410 0.32909 -0.33437 37 O -0.00019 -0.02241 0.04370 38 O -0.03790 -0.00238 0.00984 39 O 0.03862 -0.00201 0.01124 40 O 0.00090 0.21159 -0.02325 41 O -0.09661 -0.01834 0.03373 42 O 0.09590 -0.01865 0.03493 43 O 0.00007 0.00370 1.48132 44 O 0.00005 -0.01143 1.40837 45 O 0.00006 0.01064 1.40570 46 Ru 0.00001 0.00193 1.65149 47 Ru -0.00025 0.07669 -2.42120 48 Ru -0.00066 -0.03089 0.00722 49 Ru 0.00043 -0.00511 -0.27901 50 Ru 0.00077 -0.16736 -0.17792 51 Ru 0.00032 0.01812 0.01099 52 Ru 0.00127 0.10357 -0.01280 53 Ru 0.00098 -0.07394 -0.08697 54 Ru 0.00001 -0.00440 1.66377 55 Ru -0.00025 0.00413 -2.38273 56 Ru -0.00054 -0.11746 0.27859 57 Ru 0.00031 0.06853 -0.22191 58 Ru -0.00048 -0.04302 0.08215 59 Ru -0.00051 -0.00430 0.02047 60 Ru 0.00403 0.15167 -0.00988 61 Ru 0.00000 0.00032 1.65752 62 Ru -0.00024 -0.08413 -2.42269 63 Ru -0.00065 0.12514 0.31176 64 Ru 0.00029 -0.07063 -0.28527 65 Ru -0.00065 0.17283 -0.28184 66 Ru 0.00006 0.00255 0.05275 67 O -0.01171 0.07976 -0.09811 68 O -0.10406 0.05313 0.13768 69 Ti 0.00012 -0.04608 0.02930 70 Ti -0.00263 -0.13094 0.04364 71 Ti -0.00025 0.30474 0.25301 72 O -0.00327 -0.00560 -0.00034 73 O -0.00135 0.01128 0.04580 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197194 -0.004358 20.130883 ( 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 -0.000727 0.053038 23.345158 ( 0.0000, 0.0000, 0.0000) 9 O 3.197472 0.011983 22.781133 ( 0.0000, 0.0000, 0.0000) 10 O 1.253287 1.555443 21.397638 ( 0.0000, 0.0000, 0.0000) 11 O 5.140859 1.555319 21.396899 ( 0.0000, 0.0000, 0.0000) 12 O -0.000108 0.019625 25.966239 ( 0.0000, 0.0000, 0.0000) 13 O 4.474301 1.517199 24.794260 ( 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 3.197195 3.111973 20.167236 ( 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 -0.001608 3.066045 23.446913 ( 0.0000, 0.0000, 0.0000) 23 O 3.197456 3.094914 22.570221 ( 0.0000, 0.0000, 0.0000) 24 O 1.227226 4.648993 21.427560 ( 0.0000, 0.0000, 0.0000) 25 O 5.167044 4.649056 21.426359 ( 0.0000, 0.0000, 0.0000) 26 O 4.513198 4.621856 24.808545 ( 0.0000, 0.0000, 0.0000) 27 O 1.879354 4.621929 24.808597 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197195 6.219850 20.170532 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001997 6.174147 23.388704 ( 0.0000, 0.0000, 0.0000) 37 O 3.197592 6.220589 22.559861 ( 0.0000, 0.0000, 0.0000) 38 O 1.234527 7.780723 21.445041 ( 0.0000, 0.0000, 0.0000) 39 O 5.160201 7.780882 21.444530 ( 0.0000, 0.0000, 0.0000) 40 O -0.001493 6.187324 25.955793 ( 0.0000, 0.0000, 0.0000) 41 O 4.455535 7.812764 24.719787 ( 0.0000, 0.0000, 0.0000) 42 O 1.937377 7.811968 24.718504 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000491 0.023843 21.427609 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197047 1.508005 21.463333 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196270 -0.017013 25.038100 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000861 1.414105 24.633045 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000613 3.091585 21.430590 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197206 4.660781 21.437971 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001427 4.745241 24.588646 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000494 6.203514 21.447922 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197264 7.826383 21.475336 ( 0.0000, 0.0000, 0.0000) 67 O 3.190532 -0.056105 26.710922 ( 0.0000, 0.0000, 0.0000) 68 O 1.919613 1.518123 24.791857 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196928 6.264704 25.161363 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196473 3.115804 25.165659 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000542 7.744970 25.048411 ( 0.0000, 0.0000, 0.0000) 72 O 3.194891 3.043598 26.804047 ( 0.0000, 0.0000, 0.0000) 73 O 3.197403 6.318680 26.793538 ( 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 11:38:32 -1.78 +inf -536.351239 3 1 iter: 2 11:39:27 -1.42 -2.14 -604.155615 30 1 iter: 3 11:40:21 -1.78 -1.26 -536.009577 32 1 iter: 4 11:41:15 -2.33 -2.26 -535.359687 4 1 iter: 5 11:42:10 -3.08 -2.54 -535.271755 3 1 iter: 6 11:43:04 -3.41 -2.95 -535.252273 3 1 iter: 7 11:43:59 -3.90 -3.12 -535.244586 3 1 iter: 8 11:44:53 -4.05 -3.16 -535.253920 3 1 iter: 9 11:45:48 -4.38 -2.89 -535.238202 2 1 iter: 10 11:46:42 -4.35 -3.14 -535.237085 3 1 iter: 11 11:47:37 -4.32 -3.14 -535.233247 3 1 iter: 12 11:48:31 -4.59 -3.44 -535.233434 2 1 iter: 13 11:49:26 -4.76 -3.49 -535.235370 2 1 iter: 14 11:50:20 -5.18 -3.35 -535.233055 3 1 iter: 15 11:51:14 -5.49 -3.57 -535.232151 3 1 iter: 16 11:52:09 -6.00 -3.88 -535.232298 2 1 iter: 17 11:53:03 -5.62 -3.86 -535.232099 2 1 iter: 18 11:53:57 -5.97 -3.65 -535.231850 2 1 iter: 19 11:54:51 -6.08 -3.79 -535.231712 2 1 iter: 20 11:55:46 -6.43 -3.93 -535.231637 2 1 iter: 21 11:56:40 -6.46 -4.28 -535.231697 2 1 iter: 22 11:57:35 -7.21 -4.37 -535.231670 2 1 iter: 23 11:58:29 -6.66 -4.38 -535.231748 2 1 iter: 24 11:59:24 -6.96 -4.50 -535.231786 2 1 iter: 25 12:00:18 -7.16 -4.53 -535.231743 2 1 iter: 26 12:01:13 -7.40 -4.60 -535.231835 2 1 iter: 27 12:02:07 -7.54 -4.47 -535.231760 2 1 Converged after 27 iterations. Dipole moment: (-56.279605, -50.664462, -0.651213) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.054154 Potential: -593.623136 External: +0.000000 XC: -396.507522 Entropy (-ST): -1.741926 Local: +24.715706 -------------------------- Free energy: -536.102723 Extrapolated: -535.231760 Dipole-layer corrected work functions: 5.685111, 7.660834 eV Fermi level: -6.67297 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78444 0.50200 0 335 -6.75400 0.46144 0 336 -6.65229 0.29899 0 337 -6.63888 0.27705 1 334 -6.74508 0.44856 1 335 -6.69642 0.37224 1 336 -6.67982 0.34475 1 337 -6.63375 0.26878 No gap Forces in eV/Ang: 0 O 0.00001 0.03417 -0.37193 1 O 0.00026 0.00689 0.48895 2 O -0.46067 -0.01087 -0.66394 3 O 0.46073 -0.01086 -0.66387 4 O 0.00036 0.01414 0.02359 5 O -0.00030 -0.05183 0.36529 6 O 0.00117 0.03873 -0.08007 7 O -0.00153 0.03877 -0.08105 8 O -0.00482 -0.30327 -0.05552 9 O 0.00052 0.08258 0.14207 10 O -0.01978 0.00523 0.08430 11 O 0.01939 0.00415 0.08561 12 O -0.00035 -0.04015 0.05904 13 O -0.04152 -0.09919 0.05168 14 O -0.00006 0.02335 -0.34591 15 O 0.00022 -0.00404 0.51488 16 O -0.45876 0.00465 -0.64858 17 O 0.45882 0.00464 -0.64849 18 O -0.00051 -0.01675 -0.00791 19 O -0.00009 -0.02446 0.17980 20 O -0.06286 -0.00119 -0.03481 21 O 0.06243 -0.00114 -0.03571 22 O -0.00445 0.08500 -0.25098 23 O -0.00063 -0.00595 0.02505 24 O -0.02930 -0.02033 0.03405 25 O 0.02826 -0.01971 0.03240 26 O 0.04527 -0.03643 0.08662 27 O -0.03753 -0.04098 0.08451 28 O 0.00000 -0.05946 -0.38215 29 O 0.00021 0.00392 0.52274 30 O -0.44481 0.00602 -0.66784 31 O 0.44484 0.00604 -0.66778 32 O -0.00120 0.02440 0.03312 33 O 0.00023 0.09512 0.39313 34 O 0.02536 -0.03819 -0.08508 35 O -0.02573 -0.03829 -0.08626 36 O 0.00012 0.42798 -0.31824 37 O -0.00043 -0.01392 0.01013 38 O -0.00562 -0.01445 -0.03409 39 O 0.00627 -0.01419 -0.03343 40 O 0.00663 0.10967 -0.03859 41 O -0.11016 0.00359 0.02647 42 O 0.11272 -0.00039 0.02948 43 O 0.00008 0.00323 1.48160 44 O 0.00005 -0.01101 1.40863 45 O 0.00006 0.01057 1.40552 46 Ru 0.00001 0.00072 1.65215 47 Ru -0.00027 0.07727 -2.42188 48 Ru -0.00069 -0.03237 0.00590 49 Ru 0.00038 -0.00906 -0.26958 50 Ru 0.00083 -0.18484 -0.19032 51 Ru 0.00042 0.00559 0.04026 52 Ru 0.00060 0.05045 -0.01807 53 Ru 0.00080 0.04356 0.07311 54 Ru 0.00002 -0.00415 1.66440 55 Ru -0.00026 0.00444 -2.38246 56 Ru -0.00059 -0.12175 0.27438 57 Ru 0.00020 0.07142 -0.21482 58 Ru -0.00078 -0.01025 0.08341 59 Ru -0.00063 -0.00337 0.05715 60 Ru 0.00228 -0.10816 0.34502 61 Ru 0.00001 0.00157 1.65811 62 Ru -0.00026 -0.08492 -2.42377 63 Ru -0.00072 0.13131 0.31224 64 Ru 0.00024 -0.06596 -0.30931 65 Ru -0.00054 0.16662 -0.29172 66 Ru -0.00002 0.00631 0.09289 67 O -0.01360 0.09976 -0.10460 68 O 0.03640 -0.09979 0.05255 69 Ti 0.00068 -0.12093 0.03052 70 Ti -0.00174 -0.11173 0.05935 71 Ti -0.00071 0.29745 0.08017 72 O -0.00307 -0.02130 0.04577 73 O -0.00092 0.02400 0.06796 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197201 -0.004050 20.131168 ( 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 -0.000847 0.041392 23.342993 ( 0.0000, 0.0000, 0.0000) 9 O 3.197469 0.014196 22.785611 ( 0.0000, 0.0000, 0.0000) 10 O 1.253235 1.556108 21.399536 ( 0.0000, 0.0000, 0.0000) 11 O 5.140921 1.555953 21.398853 ( 0.0000, 0.0000, 0.0000) 12 O -0.000105 0.017507 25.967713 ( 0.0000, 0.0000, 0.0000) 13 O 4.478710 1.519424 24.797919 ( 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 3.197174 3.111382 20.167247 ( 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 -0.001764 3.067276 23.447828 ( 0.0000, 0.0000, 0.0000) 23 O 3.197439 3.094677 22.571401 ( 0.0000, 0.0000, 0.0000) 24 O 1.227060 4.647876 21.428429 ( 0.0000, 0.0000, 0.0000) 25 O 5.167175 4.647960 21.427153 ( 0.0000, 0.0000, 0.0000) 26 O 4.518297 4.615918 24.813669 ( 0.0000, 0.0000, 0.0000) 27 O 1.874490 4.615966 24.813719 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197165 6.220750 20.171585 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002060 6.183856 23.380090 ( 0.0000, 0.0000, 0.0000) 37 O 3.197580 6.219921 22.561133 ( 0.0000, 0.0000, 0.0000) 38 O 1.234490 7.780806 21.444753 ( 0.0000, 0.0000, 0.0000) 39 O 5.160259 7.780977 21.444299 ( 0.0000, 0.0000, 0.0000) 40 O -0.001388 6.191792 25.955256 ( 0.0000, 0.0000, 0.0000) 41 O 4.452699 7.812266 24.720920 ( 0.0000, 0.0000, 0.0000) 42 O 1.940262 7.811418 24.719729 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000469 0.021248 21.422913 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197056 1.508295 21.464213 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196284 -0.015820 25.036671 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000852 1.411180 24.626357 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000632 3.091038 21.432841 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197189 4.660660 21.438710 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001379 4.752437 24.585421 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000505 6.205773 21.440669 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197266 7.826642 21.477349 ( 0.0000, 0.0000, 0.0000) 67 O 3.190097 -0.053407 26.709312 ( 0.0000, 0.0000, 0.0000) 68 O 1.915096 1.520309 24.795587 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196930 6.263729 25.162679 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196412 3.111875 25.166409 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000554 7.753799 25.053093 ( 0.0000, 0.0000, 0.0000) 72 O 3.194771 3.043282 26.804746 ( 0.0000, 0.0000, 0.0000) 73 O 3.197357 6.319021 26.794739 ( 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 12:04:11 -2.49 +inf -535.350174 3 1 iter: 2 12:05:06 -2.42 -2.62 -544.694244 4 1 iter: 3 12:06:00 -2.75 -1.62 -535.350878 4 1 iter: 4 12:06:55 -3.19 -2.66 -535.254939 3 1 iter: 5 12:07:49 -3.90 -3.31 -535.254200 3 1 iter: 6 12:08:44 -4.37 -3.31 -535.250852 3 1 iter: 7 12:09:38 -4.82 -3.54 -535.250337 3 1 iter: 8 12:10:32 -5.03 -3.39 -535.249553 2 1 iter: 9 12:11:27 -5.23 -3.60 -535.248758 2 1 iter: 10 12:12:21 -5.11 -3.71 -535.248391 2 1 iter: 11 12:13:15 -5.36 -3.76 -535.248524 3 1 iter: 12 12:14:10 -5.59 -3.78 -535.248518 3 1 iter: 13 12:15:04 -6.02 -3.78 -535.247868 2 1 iter: 14 12:15:59 -6.08 -3.92 -535.248236 2 1 iter: 15 12:16:53 -6.24 -3.89 -535.247975 2 1 iter: 16 12:17:48 -6.69 -4.19 -535.248020 2 1 iter: 17 12:18:42 -6.83 -4.10 -535.247970 2 1 iter: 18 12:19:37 -6.89 -4.30 -535.247922 2 1 iter: 19 12:20:32 -6.41 -4.42 -535.247901 2 1 iter: 20 12:21:26 -6.87 -4.29 -535.248042 2 1 iter: 21 12:22:20 -6.80 -4.33 -535.247918 2 1 iter: 22 12:23:15 -7.13 -4.41 -535.247946 2 1 iter: 23 12:24:09 -7.26 -4.75 -535.247956 2 1 iter: 24 12:25:03 -7.66 -4.60 -535.247944 2 1 Converged after 24 iterations. Dipole moment: (-56.264516, -50.127189, -0.651989) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.181090 Potential: -593.735640 External: +0.000000 XC: -396.536616 Entropy (-ST): -1.741850 Local: +24.714147 -------------------------- Free energy: -536.118869 Extrapolated: -535.247944 Dipole-layer corrected work functions: 5.685333, 7.663410 eV Fermi level: -6.67437 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78546 0.50153 0 335 -6.75523 0.46121 0 336 -6.65268 0.29732 0 337 -6.64057 0.27753 1 334 -6.74643 0.44849 1 335 -6.69762 0.37191 1 336 -6.68125 0.34480 1 337 -6.63511 0.26873 No gap Forces in eV/Ang: 0 O 0.00001 0.03638 -0.37214 1 O 0.00027 0.00766 0.49102 2 O -0.46069 -0.01110 -0.66407 3 O 0.46076 -0.01109 -0.66400 4 O 0.00041 0.01246 0.03376 5 O -0.00029 -0.05393 0.33942 6 O 0.00126 0.03847 -0.08020 7 O -0.00162 0.03850 -0.08118 8 O -0.00365 -0.26374 0.01206 9 O 0.00092 0.07136 0.10028 10 O -0.03535 -0.01390 0.08040 11 O 0.03374 -0.01526 0.08047 12 O -0.00047 0.02701 0.10941 13 O -0.07377 -0.12935 0.02838 14 O -0.00006 0.02270 -0.34348 15 O 0.00023 -0.00364 0.51507 16 O -0.45867 0.00494 -0.64869 17 O 0.45874 0.00492 -0.64860 18 O -0.00043 -0.01046 0.00035 19 O -0.00004 -0.02745 0.18857 20 O -0.06397 -0.00083 -0.03255 21 O 0.06352 -0.00080 -0.03345 22 O -0.00265 0.07284 -0.27088 23 O -0.00054 -0.00434 0.02333 24 O -0.03412 0.00651 0.01648 25 O 0.03318 0.00634 0.01603 26 O -0.01996 0.01577 0.06515 27 O 0.01905 0.01648 0.06137 28 O 0.00002 -0.06096 -0.38219 29 O 0.00023 0.00291 0.52565 30 O -0.44456 0.00599 -0.66814 31 O 0.44459 0.00601 -0.66808 32 O -0.00142 0.01805 0.03731 33 O 0.00023 0.09961 0.35102 34 O 0.02510 -0.03803 -0.08403 35 O -0.02548 -0.03808 -0.08524 36 O 0.00698 0.27983 -0.16078 37 O -0.00044 -0.00434 0.00219 38 O 0.02188 -0.01282 -0.06890 39 O -0.02183 -0.01273 -0.06872 40 O 0.00630 0.06162 -0.04328 41 O -0.09051 0.00750 0.02418 42 O 0.09521 0.00215 0.02618 43 O 0.00009 0.00313 1.48113 44 O 0.00005 -0.01097 1.40832 45 O 0.00006 0.01059 1.40470 46 Ru 0.00001 0.00040 1.65157 47 Ru -0.00028 0.07760 -2.42353 48 Ru -0.00071 -0.03445 0.01152 49 Ru 0.00036 0.00319 -0.27392 50 Ru 0.00059 -0.13012 -0.13002 51 Ru 0.00026 -0.00401 0.04970 52 Ru -0.00029 -0.01307 -0.02203 53 Ru -0.00056 0.09016 0.06556 54 Ru 0.00002 -0.00385 1.66339 55 Ru -0.00027 0.00470 -2.38391 56 Ru -0.00063 -0.12350 0.27484 57 Ru 0.00016 0.05777 -0.22455 58 Ru -0.00097 0.00773 0.06965 59 Ru -0.00067 -0.00086 0.05485 60 Ru 0.00235 -0.05464 0.29958 61 Ru 0.00002 0.00168 1.65726 62 Ru -0.00027 -0.08568 -2.42536 63 Ru -0.00078 0.13551 0.31853 64 Ru 0.00022 -0.06430 -0.33138 65 Ru -0.00042 0.08811 -0.20559 66 Ru 0.00003 0.01100 0.09882 67 O -0.01479 0.10790 -0.07637 68 O 0.06911 -0.13054 0.02702 69 Ti 0.00064 -0.11247 0.04674 70 Ti -0.00092 -0.10364 0.07772 71 Ti -0.00001 0.23326 -0.02853 72 O -0.00325 -0.02379 0.04767 73 O -0.00079 0.02426 0.06217 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197222 -0.003351 20.132494 ( 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 -0.001088 0.019731 23.341043 ( 0.0000, 0.0000, 0.0000) 9 O 3.197492 0.018800 22.793596 ( 0.0000, 0.0000, 0.0000) 10 O 1.252110 1.556424 21.404021 ( 0.0000, 0.0000, 0.0000) 11 O 5.142005 1.556189 21.403400 ( 0.0000, 0.0000, 0.0000) 12 O -0.000114 0.016098 25.972944 ( 0.0000, 0.0000, 0.0000) 13 O 4.482363 1.518745 24.803244 ( 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 3.197138 3.110407 20.167354 ( 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 -0.002018 3.070603 23.442020 ( 0.0000, 0.0000, 0.0000) 23 O 3.197404 3.094274 22.573512 ( 0.0000, 0.0000, 0.0000) 24 O 1.225925 4.646856 21.429809 ( 0.0000, 0.0000, 0.0000) 25 O 5.168241 4.646954 21.428436 ( 0.0000, 0.0000, 0.0000) 26 O 4.523717 4.608965 24.821900 ( 0.0000, 0.0000, 0.0000) 27 O 1.869253 4.609057 24.821832 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197088 6.222324 20.173956 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001899 6.202201 23.366260 ( 0.0000, 0.0000, 0.0000) 37 O 3.197554 6.219029 22.562768 ( 0.0000, 0.0000, 0.0000) 38 O 1.235303 7.780612 21.442289 ( 0.0000, 0.0000, 0.0000) 39 O 5.159469 7.780800 21.441909 ( 0.0000, 0.0000, 0.0000) 40 O -0.001097 6.198749 25.953425 ( 0.0000, 0.0000, 0.0000) 41 O 4.446861 7.811863 24.723013 ( 0.0000, 0.0000, 0.0000) 42 O 1.946301 7.810799 24.721981 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000428 0.015163 21.414063 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197072 1.508470 21.466733 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196286 -0.015306 25.033913 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000867 1.410115 24.619136 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000684 3.090709 21.437409 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197149 4.660499 21.441041 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001251 4.761062 24.588274 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000528 6.210075 21.426815 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197271 7.827316 21.482561 ( 0.0000, 0.0000, 0.0000) 67 O 3.189144 -0.047071 26.705827 ( 0.0000, 0.0000, 0.0000) 68 O 1.911165 1.519562 24.800965 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196948 6.259713 25.165759 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196315 3.104193 25.169456 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000563 7.770660 25.057435 ( 0.0000, 0.0000, 0.0000) 72 O 3.194531 3.042231 26.806954 ( 0.0000, 0.0000, 0.0000) 73 O 3.197278 6.320084 26.797810 ( 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 12:27:07 -2.07 +inf -535.334541 3 1 iter: 2 12:28:02 -2.61 -2.72 -538.461622 3 1 iter: 3 12:28:56 -2.97 -1.83 -535.305314 4 1 iter: 4 12:29:51 -3.76 -2.86 -535.293893 3 1 iter: 5 12:30:45 -4.03 -2.96 -535.273189 3 1 iter: 6 12:31:39 -4.35 -3.25 -535.270497 3 1 iter: 7 12:32:34 -4.73 -3.29 -535.270958 3 1 iter: 8 12:33:28 -4.81 -3.26 -535.276750 3 1 iter: 9 12:34:23 -4.91 -3.13 -535.268804 3 1 iter: 10 12:35:18 -5.19 -3.51 -535.268838 3 1 iter: 11 12:36:12 -5.05 -3.56 -535.270817 3 1 iter: 12 12:37:07 -5.15 -3.36 -535.267989 3 1 iter: 13 12:38:01 -5.27 -3.74 -535.267883 3 1 iter: 14 12:38:56 -5.61 -3.80 -535.268728 2 1 iter: 15 12:39:50 -5.99 -3.60 -535.267578 2 1 iter: 16 12:40:45 -6.27 -3.96 -535.267634 2 1 iter: 17 12:41:39 -6.58 -4.05 -535.267743 2 1 iter: 18 12:42:33 -6.34 -3.95 -535.267468 2 1 iter: 19 12:43:28 -6.63 -4.08 -535.267486 2 1 iter: 20 12:44:22 -6.71 -4.22 -535.267580 2 1 iter: 21 12:45:17 -6.61 -4.30 -535.267475 2 1 iter: 22 12:46:12 -6.51 -4.15 -535.267592 2 1 iter: 23 12:47:06 -6.76 -4.28 -535.267602 2 1 iter: 24 12:48:00 -7.08 -4.62 -535.267615 2 1 iter: 25 12:48:55 -7.33 -4.51 -535.267658 2 1 iter: 26 12:49:49 -7.63 -4.73 -535.267698 2 1 Converged after 26 iterations. Dipole moment: (-56.256686, -49.109235, -0.652924) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.444491 Potential: -593.150892 External: +0.000000 XC: -396.413760 Entropy (-ST): -1.740617 Local: +24.722771 -------------------------- Free energy: -536.138007 Extrapolated: -535.267698 Dipole-layer corrected work functions: 5.684721, 7.665636 eV Fermi level: -6.67518 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78319 0.49768 0 335 -6.75852 0.46471 0 336 -6.65282 0.29622 0 337 -6.64170 0.27806 1 334 -6.74754 0.44894 1 335 -6.69514 0.36650 1 336 -6.68194 0.34460 1 337 -6.63607 0.26898 No gap Forces in eV/Ang: 0 O 0.00000 0.03738 -0.37043 1 O 0.00027 0.00962 0.49639 2 O -0.46042 -0.01161 -0.66301 3 O 0.46052 -0.01160 -0.66294 4 O 0.00041 0.00884 0.04345 5 O -0.00023 -0.06291 0.29773 6 O 0.00168 0.03762 -0.07997 7 O -0.00204 0.03760 -0.08096 8 O -0.00081 -0.04577 0.08163 9 O 0.00038 0.06615 0.07280 10 O -0.06412 -0.04318 0.07066 11 O 0.05929 -0.04366 0.06704 12 O -0.00026 0.12514 0.15950 13 O -0.05630 -0.10551 -0.03079 14 O -0.00006 0.02129 -0.33824 15 O 0.00025 -0.00339 0.51618 16 O -0.45814 0.00538 -0.64773 17 O 0.45820 0.00535 -0.64763 18 O -0.00032 0.00105 0.02011 19 O 0.00000 -0.03246 0.20750 20 O -0.06564 0.00018 -0.02781 21 O 0.06516 0.00015 -0.02878 22 O -0.00035 0.04193 -0.20575 23 O -0.00031 -0.00108 0.02176 24 O -0.02037 0.03931 -0.01892 25 O 0.02083 0.03873 -0.01610 26 O -0.07453 0.05302 0.06180 27 O 0.07044 0.05884 0.05656 28 O 0.00005 -0.06045 -0.37945 29 O 0.00028 0.00147 0.53284 30 O -0.44448 0.00606 -0.66738 31 O 0.44451 0.00609 -0.66732 32 O -0.00132 0.00478 0.04320 33 O 0.00012 0.11163 0.27413 34 O 0.02345 -0.03782 -0.08056 35 O -0.02384 -0.03777 -0.08183 36 O 0.00430 -0.01165 0.10900 37 O -0.00044 0.00968 0.01134 38 O 0.05946 -0.00329 -0.11762 39 O -0.06070 -0.00400 -0.11810 40 O 0.00440 0.04621 -0.05642 41 O -0.01861 -0.00105 0.01869 42 O 0.02447 -0.00885 0.01736 43 O 0.00010 0.00316 1.48350 44 O 0.00004 -0.01141 1.41120 45 O 0.00006 0.01090 1.40680 46 Ru 0.00001 0.00051 1.65185 47 Ru -0.00030 0.07766 -2.41838 48 Ru -0.00070 -0.03921 0.03236 49 Ru 0.00032 0.03550 -0.28657 50 Ru -0.00028 -0.00949 0.02153 51 Ru -0.00043 -0.02247 0.05763 52 Ru -0.00174 -0.10374 -0.01782 53 Ru -0.00310 0.09290 -0.02813 54 Ru 0.00003 -0.00372 1.66216 55 Ru -0.00028 0.00495 -2.37837 56 Ru -0.00069 -0.12590 0.28247 57 Ru 0.00016 0.02138 -0.24898 58 Ru -0.00116 0.02835 0.02869 59 Ru -0.00080 0.00565 0.03519 60 Ru -0.00005 0.12784 0.08270 61 Ru 0.00002 0.00163 1.65671 62 Ru -0.00029 -0.08650 -2.41974 63 Ru -0.00097 0.14359 0.34030 64 Ru 0.00023 -0.05952 -0.37067 65 Ru 0.00032 -0.05809 0.00034 66 Ru -0.00014 0.02261 0.07459 67 O -0.01471 0.12830 -0.00907 68 O 0.05234 -0.10369 -0.02901 69 Ti 0.00070 -0.06564 0.06489 70 Ti 0.00016 -0.08764 0.06562 71 Ti 0.00242 0.06262 -0.18340 72 O -0.00576 -0.02329 0.06914 73 O -0.00103 0.01486 0.05272 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197237 -0.002950 20.133713 ( 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 -0.001184 0.012352 23.341662 ( 0.0000, 0.0000, 0.0000) 9 O 3.197506 0.021521 22.797549 ( 0.0000, 0.0000, 0.0000) 10 O 1.250572 1.555738 21.406801 ( 0.0000, 0.0000, 0.0000) 11 O 5.143444 1.555471 21.406135 ( 0.0000, 0.0000, 0.0000) 12 O -0.000122 0.017807 25.977315 ( 0.0000, 0.0000, 0.0000) 13 O 4.481880 1.516054 24.804161 ( 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 3.197121 3.110112 20.167694 ( 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 -0.002107 3.072623 23.435433 ( 0.0000, 0.0000, 0.0000) 23 O 3.197387 3.094132 22.574513 ( 0.0000, 0.0000, 0.0000) 24 O 1.225134 4.647218 21.429976 ( 0.0000, 0.0000, 0.0000) 25 O 5.169020 4.647313 21.428624 ( 0.0000, 0.0000, 0.0000) 26 O 4.523752 4.608167 24.825371 ( 0.0000, 0.0000, 0.0000) 27 O 1.869230 4.608350 24.825172 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197039 6.222900 20.175457 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001791 6.208573 23.363268 ( 0.0000, 0.0000, 0.0000) 37 O 3.197538 6.218926 22.563397 ( 0.0000, 0.0000, 0.0000) 38 O 1.236516 7.780422 21.439411 ( 0.0000, 0.0000, 0.0000) 39 O 5.158242 7.780602 21.439043 ( 0.0000, 0.0000, 0.0000) 40 O -0.000917 6.201846 25.951758 ( 0.0000, 0.0000, 0.0000) 41 O 4.444585 7.811779 24.723973 ( 0.0000, 0.0000, 0.0000) 42 O 1.948741 7.810504 24.722967 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000419 0.012513 21.411374 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197070 1.508132 21.468569 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196259 -0.016762 25.032800 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000921 1.411850 24.617563 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000721 3.091078 21.439431 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197122 4.660546 21.442532 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001207 4.764583 24.592530 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000530 6.210992 21.422026 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197269 7.827915 21.485607 ( 0.0000, 0.0000, 0.0000) 67 O 3.188589 -0.042749 26.704345 ( 0.0000, 0.0000, 0.0000) 68 O 1.911475 1.516896 24.801942 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196968 6.256910 25.167791 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196286 3.100246 25.171646 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000524 7.777273 25.055589 ( 0.0000, 0.0000, 0.0000) 72 O 3.194355 3.041448 26.808995 ( 0.0000, 0.0000, 0.0000) 73 O 3.197237 6.320729 26.799854 ( 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 12:51:53 -2.76 +inf -535.464207 2 1 iter: 2 12:52:48 -2.21 -2.46 -551.995008 3 1 iter: 3 12:53:43 -2.43 -1.53 -535.449238 4 1 iter: 4 12:54:38 -3.12 -2.51 -535.289945 3 1 iter: 5 12:55:32 -3.52 -3.09 -535.280183 3 1 iter: 6 12:56:26 -4.08 -3.37 -535.277782 3 1 iter: 7 12:57:21 -4.73 -3.41 -535.277902 3 1 iter: 8 12:58:15 -4.94 -3.56 -535.276620 3 1 iter: 9 12:59:10 -5.27 -3.69 -535.276086 2 1 iter: 10 13:00:04 -5.53 -3.83 -535.276753 2 1 iter: 11 13:00:58 -5.44 -3.59 -535.275162 2 1 iter: 12 13:01:53 -5.89 -4.14 -535.275052 2 1 iter: 13 13:02:48 -6.17 -4.08 -535.275154 2 1 iter: 14 13:03:42 -6.44 -4.22 -535.275079 2 1 iter: 15 13:04:36 -6.59 -4.37 -535.275018 2 1 iter: 16 13:05:31 -7.05 -4.33 -535.275109 2 1 iter: 17 13:06:26 -7.39 -4.46 -535.275073 2 1 iter: 18 13:07:20 -7.18 -4.52 -535.275092 2 1 iter: 19 13:08:14 -7.19 -4.50 -535.275157 2 1 iter: 20 13:09:09 -7.31 -4.58 -535.275200 2 1 iter: 21 13:10:03 -7.65 -4.81 -535.275188 2 1 Converged after 21 iterations. Dipole moment: (-56.258765, -49.023698, -0.653070) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.636124 Potential: -592.483383 External: +0.000000 XC: -396.285230 Entropy (-ST): -1.740157 Local: +24.727379 -------------------------- Free energy: -536.145267 Extrapolated: -535.275188 Dipole-layer corrected work functions: 5.685416, 7.666773 eV Fermi level: -6.67609 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78281 0.49603 0 335 -6.76054 0.46627 0 336 -6.65426 0.29708 0 337 -6.64218 0.27734 1 334 -6.74895 0.44966 1 335 -6.69420 0.36343 1 336 -6.68247 0.34395 1 337 -6.63678 0.26864 No gap Forces in eV/Ang: 0 O -0.00000 0.03632 -0.36933 1 O 0.00026 0.01059 0.49924 2 O -0.46041 -0.01173 -0.66394 3 O 0.46051 -0.01172 -0.66386 4 O 0.00019 0.00788 0.03830 5 O -0.00019 -0.06546 0.28124 6 O 0.00228 0.03692 -0.08027 7 O -0.00264 0.03686 -0.08126 8 O 0.00179 0.01938 0.10652 9 O -0.00006 0.04311 0.05308 10 O -0.06739 -0.05311 0.06454 11 O 0.06521 -0.05326 0.06146 12 O -0.00012 0.12997 0.08912 13 O -0.02392 -0.06965 -0.05534 14 O -0.00006 0.02068 -0.33825 15 O 0.00025 -0.00329 0.51673 16 O -0.45804 0.00553 -0.64870 17 O 0.45810 0.00551 -0.64860 18 O -0.00042 0.00378 0.02902 19 O -0.00005 -0.03494 0.22235 20 O -0.06600 0.00109 -0.02580 21 O 0.06551 0.00103 -0.02683 22 O -0.00121 0.02796 -0.09096 23 O -0.00024 0.00239 0.02040 24 O 0.00062 0.03993 -0.02751 25 O 0.00034 0.03996 -0.02373 26 O -0.07293 0.04761 0.04937 27 O 0.07083 0.05233 0.04253 28 O 0.00005 -0.05934 -0.37759 29 O 0.00031 0.00085 0.53565 30 O -0.44483 0.00599 -0.66859 31 O 0.44486 0.00601 -0.66853 32 O -0.00084 -0.00377 0.03742 33 O 0.00005 0.11314 0.23970 34 O 0.02258 -0.03784 -0.07896 35 O -0.02298 -0.03772 -0.08028 36 O 0.00274 -0.11367 0.18495 37 O -0.00037 0.01329 0.02626 38 O 0.06052 0.00152 -0.10842 39 O -0.06284 0.00045 -0.10983 40 O 0.00220 0.07005 -0.05419 41 O 0.02543 -0.02178 0.01346 42 O -0.02248 -0.02785 0.00861 43 O 0.00011 0.00295 1.48169 44 O 0.00004 -0.01153 1.40953 45 O 0.00007 0.01107 1.40494 46 Ru 0.00001 0.00063 1.65029 47 Ru -0.00031 0.07775 -2.42170 48 Ru -0.00067 -0.04146 0.04548 49 Ru 0.00030 0.04831 -0.29255 50 Ru -0.00090 0.03062 0.07740 51 Ru -0.00127 -0.02232 0.05507 52 Ru -0.00214 -0.10307 -0.01267 53 Ru -0.00316 0.05623 -0.07014 54 Ru 0.00003 -0.00358 1.65979 55 Ru -0.00029 0.00502 -2.38218 56 Ru -0.00069 -0.12553 0.28802 57 Ru 0.00018 0.00763 -0.26024 58 Ru -0.00119 0.02920 -0.00934 59 Ru -0.00057 0.00906 0.01861 60 Ru -0.00126 0.17652 -0.04018 61 Ru 0.00002 0.00144 1.65462 62 Ru -0.00030 -0.08692 -2.42328 63 Ru -0.00107 0.14661 0.35425 64 Ru 0.00024 -0.05719 -0.38323 65 Ru 0.00037 -0.08518 0.07119 66 Ru -0.00032 0.02710 0.04434 67 O -0.01226 0.13113 0.02310 68 O 0.02044 -0.06266 -0.05824 69 Ti 0.00124 -0.04838 0.07150 70 Ti 0.00032 -0.06883 0.05765 71 Ti 0.00263 0.02789 -0.17004 72 O -0.00906 -0.02228 0.06666 73 O -0.00116 0.00595 0.05026 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197255 -0.002311 20.135903 ( 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 -0.001242 0.005104 23.344646 ( 0.0000, 0.0000, 0.0000) 9 O 3.197519 0.025415 22.803111 ( 0.0000, 0.0000, 0.0000) 10 O 1.247336 1.553748 21.411381 ( 0.0000, 0.0000, 0.0000) 11 O 5.146540 1.553444 21.410604 ( 0.0000, 0.0000, 0.0000) 12 O -0.000134 0.022461 25.983504 ( 0.0000, 0.0000, 0.0000) 13 O 4.480365 1.511175 24.803626 ( 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 3.197092 3.109873 20.168711 ( 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 -0.002243 3.075636 23.425728 ( 0.0000, 0.0000, 0.0000) 23 O 3.197362 3.094052 22.576019 ( 0.0000, 0.0000, 0.0000) 24 O 1.224331 4.648464 21.429586 ( 0.0000, 0.0000, 0.0000) 25 O 5.169834 4.648564 21.428344 ( 0.0000, 0.0000, 0.0000) 26 O 4.521908 4.608745 24.829977 ( 0.0000, 0.0000, 0.0000) 27 O 1.871079 4.609104 24.829473 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196970 6.223402 20.177890 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001631 6.213355 23.363866 ( 0.0000, 0.0000, 0.0000) 37 O 3.197512 6.219128 22.564689 ( 0.0000, 0.0000, 0.0000) 38 O 1.239064 7.780199 21.433906 ( 0.0000, 0.0000, 0.0000) 39 O 5.155623 7.780345 21.433509 ( 0.0000, 0.0000, 0.0000) 40 O -0.000670 6.207075 25.948644 ( 0.0000, 0.0000, 0.0000) 41 O 4.442771 7.811122 24.725267 ( 0.0000, 0.0000, 0.0000) 42 O 1.950779 7.809485 24.724161 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000432 0.009849 21.410102 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197035 1.507292 21.471809 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196183 -0.020327 25.031530 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001045 1.415183 24.615250 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000788 3.092084 21.441317 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197081 4.660816 21.444623 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001190 4.771184 24.597506 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000526 6.210680 21.418202 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197259 7.829179 21.489852 ( 0.0000, 0.0000, 0.0000) 67 O 3.187723 -0.035005 26.703022 ( 0.0000, 0.0000, 0.0000) 68 O 1.912722 1.512235 24.801379 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197025 6.252446 25.171571 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196259 3.094481 25.175434 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000425 7.785295 25.050038 ( 0.0000, 0.0000, 0.0000) 72 O 3.193941 3.040063 26.812757 ( 0.0000, 0.0000, 0.0000) 73 O 3.197166 6.321570 26.803360 ( 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 13:12:07 -2.48 +inf -535.402289 3 1 iter: 2 13:13:02 -2.41 -2.59 -544.575619 2 1 iter: 3 13:13:56 -2.61 -1.65 -535.320099 3 1 iter: 4 13:14:51 -3.25 -2.91 -535.289944 3 1 iter: 5 13:15:45 -3.83 -3.29 -535.289726 3 1 iter: 6 13:16:40 -4.30 -3.17 -535.287738 3 1 iter: 7 13:17:34 -4.88 -3.35 -535.288180 3 1 iter: 8 13:18:29 -4.95 -3.43 -535.286349 2 1 iter: 9 13:19:23 -5.11 -3.61 -535.285913 2 1 iter: 10 13:20:18 -5.19 -3.69 -535.284946 3 1 iter: 11 13:21:13 -5.46 -3.91 -535.284645 3 1 iter: 12 13:22:07 -5.86 -3.82 -535.284740 3 1 iter: 13 13:23:02 -6.15 -4.11 -535.285657 3 1 iter: 14 13:23:56 -6.21 -3.70 -535.284691 2 1 iter: 15 13:24:50 -6.45 -4.16 -535.284730 2 1 iter: 16 13:25:45 -6.89 -4.23 -535.284818 1 1 iter: 17 13:26:39 -6.99 -4.38 -535.284766 2 1 iter: 18 13:27:34 -7.11 -4.31 -535.284802 2 1 iter: 19 13:28:28 -6.96 -4.35 -535.284888 2 1 iter: 20 13:29:22 -7.21 -4.72 -535.284865 2 1 iter: 21 13:30:17 -7.35 -4.81 -535.284873 2 1 iter: 22 13:31:12 -7.51 -4.82 -535.284943 2 1 Converged after 22 iterations. Dipole moment: (-56.264549, -49.409950, -0.654848) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.682597 Potential: -591.707822 External: +0.000000 XC: -396.121645 Entropy (-ST): -1.740025 Local: +24.731939 -------------------------- Free energy: -536.154956 Extrapolated: -535.284943 Dipole-layer corrected work functions: 5.684950, 7.671701 eV Fermi level: -6.67833 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78404 0.49476 0 335 -6.76383 0.46775 0 336 -6.65741 0.29861 0 337 -6.64382 0.27638 1 334 -6.75200 0.45085 1 335 -6.69508 0.36119 1 336 -6.68449 0.34360 1 337 -6.63926 0.26905 No gap Forces in eV/Ang: 0 O -0.00001 0.03186 -0.36831 1 O 0.00024 0.01161 0.50499 2 O -0.46001 -0.01164 -0.66305 3 O 0.46011 -0.01163 -0.66298 4 O -0.00047 0.01167 0.02008 5 O -0.00015 -0.06471 0.28036 6 O 0.00229 0.03658 -0.07968 7 O -0.00265 0.03647 -0.08065 8 O 0.00425 0.03441 0.11009 9 O -0.00024 -0.01094 0.01912 10 O -0.04817 -0.04709 0.04748 11 O 0.04939 -0.04761 0.04895 12 O 0.00032 0.09900 -0.03301 13 O 0.02428 -0.00986 -0.06413 14 O -0.00005 0.02029 -0.33743 15 O 0.00026 -0.00326 0.51956 16 O -0.45757 0.00552 -0.64788 17 O 0.45763 0.00550 -0.64777 18 O -0.00090 -0.00150 0.03496 19 O -0.00016 -0.03908 0.23151 20 O -0.06672 0.00169 -0.02312 21 O 0.06621 0.00161 -0.02425 22 O -0.00266 -0.02741 0.07599 23 O -0.00006 0.00381 0.00902 24 O 0.02835 0.02094 -0.02666 25 O -0.02813 0.02157 -0.02364 26 O -0.01957 0.01730 0.04276 27 O 0.02306 0.02011 0.03676 28 O 0.00005 -0.05607 -0.37646 29 O 0.00035 0.00002 0.54081 30 O -0.44501 0.00590 -0.66793 31 O 0.44505 0.00592 -0.66787 32 O 0.00003 -0.01120 0.02375 33 O -0.00003 0.10809 0.21636 34 O 0.02055 -0.03799 -0.07620 35 O -0.02096 -0.03780 -0.07758 36 O -0.00098 -0.14208 0.14120 37 O -0.00039 0.02100 0.03789 38 O 0.04322 0.00581 -0.07580 39 O -0.04740 0.00455 -0.07997 40 O 0.00070 0.09435 -0.04159 41 O 0.04610 -0.04126 0.00990 42 O -0.04746 -0.04774 0.00187 43 O 0.00012 0.00249 1.48390 44 O 0.00005 -0.01175 1.41188 45 O 0.00007 0.01142 1.40739 46 Ru 0.00001 0.00054 1.65068 47 Ru -0.00032 0.07803 -2.41702 48 Ru -0.00059 -0.04318 0.06820 49 Ru 0.00027 0.06053 -0.29267 50 Ru -0.00163 0.03417 0.10374 51 Ru -0.00174 -0.00985 0.04609 52 Ru -0.00261 -0.07176 0.01233 53 Ru -0.00196 0.00566 -0.07090 54 Ru 0.00003 -0.00346 1.65857 55 Ru -0.00030 0.00476 -2.37788 56 Ru -0.00072 -0.12504 0.30169 57 Ru 0.00027 -0.00614 -0.26727 58 Ru -0.00063 0.01786 -0.05562 59 Ru -0.00018 0.01414 0.00124 60 Ru -0.00120 0.13240 -0.11087 61 Ru 0.00002 0.00150 1.65460 62 Ru -0.00031 -0.08705 -2.41884 63 Ru -0.00123 0.15047 0.37713 64 Ru 0.00029 -0.05215 -0.38751 65 Ru 0.00030 -0.04985 0.11878 66 Ru -0.00090 0.01878 -0.00843 67 O 0.00193 0.10008 0.03676 68 O -0.02625 -0.00222 -0.07101 69 Ti 0.00146 -0.02233 0.07281 70 Ti 0.00010 -0.03872 0.04701 71 Ti 0.00223 0.09657 -0.08369 72 O -0.01692 -0.03034 0.06966 73 O -0.00130 -0.00129 0.06193 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197263 -0.001392 20.138349 ( 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 -0.001232 -0.003852 23.349126 ( 0.0000, 0.0000, 0.0000) 9 O 3.197527 0.029140 22.809595 ( 0.0000, 0.0000, 0.0000) 10 O 1.243447 1.551180 21.416947 ( 0.0000, 0.0000, 0.0000) 11 O 5.150326 1.550820 21.416126 ( 0.0000, 0.0000, 0.0000) 12 O -0.000136 0.028203 25.988755 ( 0.0000, 0.0000, 0.0000) 13 O 4.480752 1.507316 24.802804 ( 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 3.197041 3.109451 20.170387 ( 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 -0.002460 3.077871 23.419034 ( 0.0000, 0.0000, 0.0000) 23 O 3.197335 3.093988 22.577848 ( 0.0000, 0.0000, 0.0000) 24 O 1.224192 4.649703 21.428884 ( 0.0000, 0.0000, 0.0000) 25 O 5.169974 4.649822 21.427782 ( 0.0000, 0.0000, 0.0000) 26 O 4.521343 4.608005 24.836422 ( 0.0000, 0.0000, 0.0000) 27 O 1.871784 4.608597 24.835532 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196902 6.223850 20.180850 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001521 6.216964 23.365119 ( 0.0000, 0.0000, 0.0000) 37 O 3.197477 6.219620 22.566990 ( 0.0000, 0.0000, 0.0000) 38 O 1.242237 7.780156 21.427253 ( 0.0000, 0.0000, 0.0000) 39 O 5.152297 7.780247 21.426749 ( 0.0000, 0.0000, 0.0000) 40 O -0.000405 6.214912 25.944833 ( 0.0000, 0.0000, 0.0000) 41 O 4.441330 7.809526 24.726946 ( 0.0000, 0.0000, 0.0000) 42 O 1.952408 7.807396 24.725605 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000474 0.007480 21.409995 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196970 1.506433 21.475913 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196060 -0.024747 25.030508 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001197 1.417509 24.609873 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000865 3.093190 21.442394 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197035 4.661343 21.446694 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001185 4.781936 24.598548 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000519 6.210000 21.415545 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197229 7.830738 21.493930 ( 0.0000, 0.0000, 0.0000) 67 O 3.186911 -0.025303 26.702030 ( 0.0000, 0.0000, 0.0000) 68 O 1.912041 1.508689 24.800412 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197105 6.247825 25.176894 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196222 3.087439 25.180113 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000291 7.797108 25.044557 ( 0.0000, 0.0000, 0.0000) 72 O 3.193158 3.038061 26.817782 ( 0.0000, 0.0000, 0.0000) 73 O 3.197062 6.322392 26.808186 ( 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 13:33:16 -2.32 +inf -535.823972 3 1 iter: 2 13:34:10 -1.71 -2.23 -580.126865 35 1 iter: 3 13:35:05 -2.20 -1.29 -541.018946 3 1 iter: 4 13:36:00 -2.21 -1.76 -535.377514 4 1 iter: 5 13:36:55 -2.97 -2.67 -535.306936 3 1 iter: 6 13:37:49 -3.42 -3.09 -535.301824 3 1 iter: 7 13:38:44 -3.87 -3.18 -535.300087 3 1 iter: 8 13:39:38 -4.58 -3.10 -535.298214 3 1 iter: 9 13:40:33 -4.60 -3.29 -535.294492 3 1 iter: 10 13:41:27 -4.78 -3.45 -535.294049 2 1 iter: 11 13:42:22 -5.01 -3.47 -535.294206 2 1 iter: 12 13:43:16 -5.09 -3.43 -535.291929 3 1 iter: 13 13:44:10 -5.27 -3.92 -535.291493 2 1 iter: 14 13:45:05 -5.79 -3.85 -535.291899 2 1 iter: 15 13:46:00 -5.98 -3.90 -535.291548 2 1 iter: 16 13:46:54 -6.09 -4.10 -535.291480 2 1 iter: 17 13:47:49 -6.48 -3.93 -535.291437 2 1 iter: 18 13:48:44 -6.70 -4.03 -535.291515 2 1 iter: 19 13:49:38 -6.79 -4.30 -535.291494 2 1 iter: 20 13:50:32 -6.70 -4.21 -535.291575 2 1 iter: 21 13:51:27 -6.71 -4.47 -535.291754 2 1 iter: 22 13:52:21 -7.21 -4.34 -535.291666 2 1 iter: 23 13:53:16 -7.21 -4.60 -535.291699 2 1 iter: 24 13:54:10 -7.27 -4.60 -535.291767 2 1 iter: 25 13:55:05 -7.50 -4.63 -535.291772 2 1 Converged after 25 iterations. Dipole moment: (-56.266821, -49.835307, -0.656787) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.131332 Potential: -591.264321 External: +0.000000 XC: -396.024580 Entropy (-ST): -1.740599 Local: +24.736097 -------------------------- Free energy: -536.162072 Extrapolated: -535.291772 Dipole-layer corrected work functions: 5.685067, 7.677702 eV Fermi level: -6.68138 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78670 0.49425 0 335 -6.76669 0.46747 0 336 -6.66096 0.29941 0 337 -6.64621 0.27530 1 334 -6.75560 0.45164 1 335 -6.69831 0.36148 1 336 -6.68779 0.34400 1 337 -6.64257 0.26945 No gap Forces in eV/Ang: 0 O -0.00001 0.02767 -0.36816 1 O 0.00022 0.01198 0.51103 2 O -0.45966 -0.01141 -0.66361 3 O 0.45976 -0.01140 -0.66354 4 O -0.00089 0.02112 0.00187 5 O -0.00016 -0.05905 0.28300 6 O 0.00182 0.03663 -0.07868 7 O -0.00219 0.03646 -0.07965 8 O 0.00696 0.03877 0.08509 9 O -0.00075 -0.07103 -0.02871 10 O 0.00953 -0.03219 -0.00075 11 O 0.00367 -0.03184 0.00702 12 O 0.00077 0.05869 -0.09904 13 O 0.04477 0.03104 -0.07145 14 O -0.00005 0.01994 -0.33807 15 O 0.00028 -0.00307 0.52306 16 O -0.45722 0.00546 -0.64842 17 O 0.45729 0.00544 -0.64832 18 O -0.00178 -0.00939 0.03723 19 O -0.00032 -0.04586 0.23826 20 O -0.06812 0.00205 -0.02005 21 O 0.06759 0.00195 -0.02133 22 O -0.00470 -0.03618 0.16233 23 O 0.00033 0.00941 -0.00762 24 O 0.04109 0.00288 -0.01937 25 O -0.04274 0.00384 -0.01877 26 O 0.02783 0.00276 0.02698 27 O -0.02332 0.00394 0.02440 28 O 0.00004 -0.05360 -0.37605 29 O 0.00039 -0.00096 0.54545 30 O -0.44512 0.00581 -0.66872 31 O 0.44517 0.00583 -0.66865 32 O 0.00197 -0.01954 -0.00546 33 O -0.00008 0.09783 0.19117 34 O 0.01839 -0.03821 -0.07410 35 O -0.01884 -0.03796 -0.07554 36 O -0.00436 -0.11915 0.05769 37 O -0.00052 0.03053 0.04272 38 O 0.02077 0.00337 -0.03149 39 O -0.01996 0.00234 -0.03252 40 O -0.00145 0.08507 -0.03345 41 O 0.04499 -0.04815 0.01071 42 O -0.05023 -0.05447 -0.00014 43 O 0.00013 0.00168 1.48382 44 O 0.00006 -0.01175 1.41174 45 O 0.00007 0.01173 1.40753 46 Ru 0.00000 0.00019 1.64880 47 Ru -0.00033 0.07883 -2.41667 48 Ru -0.00053 -0.04216 0.09219 49 Ru 0.00027 0.06452 -0.28724 50 Ru -0.00189 0.01047 0.09282 51 Ru -0.00159 0.00180 0.02797 52 Ru -0.00236 -0.03330 0.02679 53 Ru -0.00055 0.00352 -0.03697 54 Ru 0.00003 -0.00325 1.65515 55 Ru -0.00033 0.00423 -2.37784 56 Ru -0.00081 -0.12528 0.31839 57 Ru 0.00032 -0.00988 -0.26993 58 Ru 0.00012 0.00494 -0.08772 59 Ru 0.00025 0.01518 -0.00816 60 Ru 0.00052 0.01936 -0.07516 61 Ru 0.00002 0.00187 1.65226 62 Ru -0.00033 -0.08711 -2.41879 63 Ru -0.00137 0.15356 0.39995 64 Ru 0.00033 -0.04739 -0.38820 65 Ru -0.00039 0.00437 0.11773 66 Ru -0.00171 0.00065 -0.05625 67 O -0.00193 0.03275 0.05553 68 O -0.04571 0.03453 -0.08033 69 Ti 0.00225 -0.00899 0.07337 70 Ti 0.00041 0.00809 0.04436 71 Ti 0.00145 0.14796 -0.01226 72 O -0.02271 -0.04780 0.07210 73 O -0.00156 -0.01131 0.06930 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197251 -0.000538 20.139621 ( 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 -0.001094 -0.007142 23.352980 ( 0.0000, 0.0000, 0.0000) 9 O 3.197515 0.029646 22.812167 ( 0.0000, 0.0000, 0.0000) 10 O 1.241741 1.549293 21.419586 ( 0.0000, 0.0000, 0.0000) 11 O 5.152235 1.548915 21.418883 ( 0.0000, 0.0000, 0.0000) 12 O -0.000123 0.032313 25.989838 ( 0.0000, 0.0000, 0.0000) 13 O 4.481603 1.505901 24.800957 ( 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 3.196982 3.109086 20.171923 ( 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 -0.002648 3.078363 23.418411 ( 0.0000, 0.0000, 0.0000) 23 O 3.197329 3.094142 22.578586 ( 0.0000, 0.0000, 0.0000) 24 O 1.224844 4.650441 21.428128 ( 0.0000, 0.0000, 0.0000) 25 O 5.169290 4.650584 21.427107 ( 0.0000, 0.0000, 0.0000) 26 O 4.521415 4.607902 24.840026 ( 0.0000, 0.0000, 0.0000) 27 O 1.871844 4.608648 24.838907 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196906 6.223685 20.182186 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001546 6.216111 23.367235 ( 0.0000, 0.0000, 0.0000) 37 O 3.197449 6.220467 22.568887 ( 0.0000, 0.0000, 0.0000) 38 O 1.244234 7.780188 21.423290 ( 0.0000, 0.0000, 0.0000) 39 O 5.150253 7.780233 21.422726 ( 0.0000, 0.0000, 0.0000) 40 O -0.000302 6.220181 25.942283 ( 0.0000, 0.0000, 0.0000) 41 O 4.441501 7.807890 24.727966 ( 0.0000, 0.0000, 0.0000) 42 O 1.952242 7.805391 24.726308 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000529 0.006592 21.411837 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196910 1.506005 21.478443 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195955 -0.027692 25.030607 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001287 1.418947 24.606618 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000901 3.093858 21.441299 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197017 4.661887 21.447567 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001173 4.787644 24.597756 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000522 6.209583 21.416668 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197182 7.831506 21.494891 ( 0.0000, 0.0000, 0.0000) 67 O 3.186434 -0.019969 26.702562 ( 0.0000, 0.0000, 0.0000) 68 O 1.911036 1.507471 24.798342 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197187 6.245409 25.180898 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196215 3.084174 25.183300 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000194 7.805298 25.041220 ( 0.0000, 0.0000, 0.0000) 72 O 3.192355 3.036167 26.821613 ( 0.0000, 0.0000, 0.0000) 73 O 3.196981 6.322577 26.811833 ( 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 13:57:09 -2.76 +inf -535.763041 3 1 iter: 2 13:58:03 -1.79 -2.25 -576.254602 36 1 iter: 3 13:58:58 -2.25 -1.31 -539.785406 3 1 iter: 4 13:59:52 -2.29 -1.81 -535.369974 4 1 iter: 5 14:00:47 -3.05 -2.72 -535.311327 3 1 iter: 6 14:01:42 -3.52 -3.10 -535.302481 3 1 iter: 7 14:02:36 -3.90 -3.30 -535.301546 3 1 iter: 8 14:03:31 -4.66 -3.19 -535.301426 3 1 iter: 9 14:04:25 -4.73 -3.35 -535.297564 3 1 iter: 10 14:05:20 -4.99 -3.59 -535.297540 2 1 iter: 11 14:06:14 -5.26 -3.57 -535.297392 2 1 iter: 12 14:07:08 -5.29 -3.57 -535.295905 3 1 iter: 13 14:08:03 -5.58 -4.02 -535.295722 3 1 iter: 14 14:08:57 -5.83 -3.94 -535.295876 3 1 iter: 15 14:09:52 -6.01 -4.03 -535.295673 2 1 iter: 16 14:10:46 -6.14 -4.23 -535.295532 2 1 iter: 17 14:11:41 -6.54 -3.99 -535.295544 2 1 iter: 18 14:12:35 -6.82 -4.25 -535.295518 2 1 iter: 19 14:13:30 -6.81 -4.28 -535.295569 2 1 iter: 20 14:14:24 -6.79 -4.37 -535.295669 2 1 iter: 21 14:15:19 -6.95 -4.52 -535.295686 2 1 iter: 22 14:16:14 -7.51 -4.67 -535.295655 2 1 Converged after 22 iterations. Dipole moment: (-56.265057, -50.157224, -0.657374) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.934664 Potential: -591.106957 External: +0.000000 XC: -395.991742 Entropy (-ST): -1.741461 Local: +24.739112 -------------------------- Free energy: -536.166385 Extrapolated: -535.295655 Dipole-layer corrected work functions: 5.685642, 7.680058 eV Fermi level: -6.68285 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78881 0.49507 0 335 -6.76709 0.46598 0 336 -6.66249 0.29952 0 337 -6.64713 0.27443 1 334 -6.75723 0.45188 1 335 -6.70085 0.36325 1 336 -6.68960 0.34459 1 337 -6.64387 0.26917 No gap Forces in eV/Ang: 0 O 0.00001 0.02568 -0.36990 1 O 0.00021 0.01116 0.51336 2 O -0.46058 -0.01121 -0.66279 3 O 0.46067 -0.01120 -0.66272 4 O -0.00059 0.02506 -0.01396 5 O -0.00029 -0.05455 0.29427 6 O 0.00072 0.03746 -0.07820 7 O -0.00111 0.03726 -0.07927 8 O 0.00427 0.01792 0.01561 9 O -0.00101 -0.08468 -0.03579 10 O 0.03936 -0.01503 -0.01543 11 O -0.03277 -0.01330 -0.01133 12 O 0.00121 0.02278 -0.09847 13 O 0.02428 0.03894 -0.05711 14 O -0.00005 0.01979 -0.33997 15 O 0.00031 -0.00307 0.52531 16 O -0.45823 0.00532 -0.64759 17 O 0.45830 0.00531 -0.64749 18 O -0.00231 -0.01511 0.03145 19 O -0.00044 -0.05032 0.23491 20 O -0.06952 0.00137 -0.01873 21 O 0.06895 0.00132 -0.02010 22 O -0.00474 -0.01574 0.15376 23 O 0.00057 0.01465 -0.01210 24 O 0.03050 -0.00875 -0.00689 25 O -0.03350 -0.00794 -0.00905 26 O 0.03435 -0.00905 0.01872 27 O -0.03184 -0.00812 0.01578 28 O 0.00003 -0.05249 -0.37726 29 O 0.00038 -0.00115 0.54631 30 O -0.44619 0.00584 -0.66800 31 O 0.44624 0.00588 -0.66791 32 O 0.00212 -0.01936 -0.02534 33 O -0.00007 0.09097 0.19117 34 O 0.01637 -0.03822 -0.07362 35 O -0.01684 -0.03801 -0.07504 36 O -0.00756 -0.04928 -0.02851 37 O -0.00056 0.03025 0.03798 38 O -0.02050 0.00187 0.01775 39 O 0.02220 0.00168 0.01900 40 O -0.00314 0.08944 -0.05965 41 O 0.01767 -0.04551 0.01409 42 O -0.02080 -0.04869 0.00484 43 O 0.00013 0.00132 1.47873 44 O 0.00007 -0.01180 1.40615 45 O 0.00007 0.01172 1.40246 46 Ru 0.00001 -0.00001 1.65113 47 Ru -0.00034 0.07940 -2.42066 48 Ru -0.00050 -0.03757 0.10332 49 Ru 0.00030 0.05841 -0.28103 50 Ru 0.00018 -0.01748 0.05142 51 Ru 0.00063 0.00735 0.00793 52 Ru -0.00256 -0.00320 0.03017 53 Ru 0.00031 0.03597 -0.00409 54 Ru 0.00003 -0.00332 1.65681 55 Ru -0.00035 0.00389 -2.38166 56 Ru -0.00090 -0.12616 0.33025 57 Ru 0.00033 -0.00222 -0.26781 58 Ru 0.00154 -0.00477 -0.07187 59 Ru 0.00018 0.01265 -0.00252 60 Ru 0.00204 -0.06137 0.00630 61 Ru 0.00002 0.00230 1.65425 62 Ru -0.00034 -0.08680 -2.42268 63 Ru -0.00134 0.15331 0.40739 64 Ru 0.00035 -0.04597 -0.38271 65 Ru -0.00059 0.03366 0.07130 66 Ru -0.00144 -0.01786 -0.06795 67 O -0.00859 0.01326 0.03920 68 O -0.02782 0.04052 -0.06904 69 Ti 0.00248 -0.00533 0.07100 70 Ti 0.00006 0.03479 0.05568 71 Ti 0.00057 0.13191 0.03905 72 O -0.02036 -0.05787 0.05349 73 O -0.00096 -0.02001 0.08063 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197229 0.000715 20.140350 ( 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 -0.000892 -0.008934 23.356527 ( 0.0000, 0.0000, 0.0000) 9 O 3.197483 0.028155 22.813375 ( 0.0000, 0.0000, 0.0000) 10 O 1.241167 1.547357 21.421391 ( 0.0000, 0.0000, 0.0000) 11 O 5.153069 1.547010 21.420843 ( 0.0000, 0.0000, 0.0000) 12 O -0.000084 0.036427 25.988758 ( 0.0000, 0.0000, 0.0000) 13 O 4.482673 1.505560 24.798032 ( 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 3.196881 3.108472 20.173914 ( 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 -0.002898 3.078420 23.421279 ( 0.0000, 0.0000, 0.0000) 23 O 3.197338 3.094621 22.578914 ( 0.0000, 0.0000, 0.0000) 24 O 1.226027 4.650944 21.427289 ( 0.0000, 0.0000, 0.0000) 25 O 5.168014 4.651122 21.426289 ( 0.0000, 0.0000, 0.0000) 26 O 4.521963 4.607801 24.843305 ( 0.0000, 0.0000, 0.0000) 27 O 1.871434 4.608712 24.841919 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196956 6.223085 20.182691 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001740 6.213703 23.368939 ( 0.0000, 0.0000, 0.0000) 37 O 3.197414 6.221873 22.571269 ( 0.0000, 0.0000, 0.0000) 38 O 1.245395 7.780274 21.420416 ( 0.0000, 0.0000, 0.0000) 39 O 5.149084 7.780277 21.419832 ( 0.0000, 0.0000, 0.0000) 40 O -0.000296 6.226416 25.938700 ( 0.0000, 0.0000, 0.0000) 41 O 4.442129 7.805533 24.729106 ( 0.0000, 0.0000, 0.0000) 42 O 1.951566 7.802665 24.726981 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000565 0.005722 21.414779 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196882 1.505772 21.480673 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195805 -0.030391 25.031402 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001360 1.421163 24.603808 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000891 3.094352 21.438776 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197005 4.662625 21.448218 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001120 4.791153 24.597081 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000536 6.209626 21.419594 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197113 7.831717 21.494125 ( 0.0000, 0.0000, 0.0000) 67 O 3.185833 -0.015222 26.703940 ( 0.0000, 0.0000, 0.0000) 68 O 1.909752 1.507333 24.794957 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197310 6.243400 25.185819 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196213 3.082382 25.187224 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000098 7.814354 25.038951 ( 0.0000, 0.0000, 0.0000) 72 O 3.191252 3.033299 26.825919 ( 0.0000, 0.0000, 0.0000) 73 O 3.196896 6.322241 26.816645 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:18:17 -2.78 +inf -535.345132 3 1 iter: 2 14:19:12 -2.78 -2.80 -539.425730 3 1 iter: 3 14:20:07 -3.09 -1.78 -535.353537 4 1 iter: 4 14:21:02 -3.50 -2.76 -535.300919 3 1 iter: 5 14:21:56 -4.17 -3.36 -535.300857 3 1 iter: 6 14:22:50 -4.50 -3.47 -535.301799 3 1 iter: 7 14:23:45 -5.13 -3.46 -535.300923 2 1 iter: 8 14:24:39 -5.28 -3.64 -535.300280 2 1 iter: 9 14:25:33 -5.51 -3.81 -535.300495 2 1 iter: 10 14:26:27 -5.74 -3.83 -535.300073 2 1 iter: 11 14:27:22 -5.71 -3.87 -535.300014 3 1 iter: 12 14:28:16 -5.96 -4.06 -535.300406 3 1 iter: 13 14:29:11 -6.05 -3.96 -535.300069 3 1 iter: 14 14:30:05 -6.51 -3.88 -535.299999 2 1 iter: 15 14:31:00 -6.83 -4.19 -535.300004 2 1 iter: 16 14:31:54 -7.10 -4.17 -535.299975 2 1 iter: 17 14:32:49 -6.97 -4.23 -535.300031 2 1 iter: 18 14:33:43 -6.75 -4.54 -535.300096 2 1 iter: 19 14:34:38 -7.25 -4.51 -535.300004 2 1 iter: 20 14:35:32 -7.29 -4.52 -535.300103 2 1 iter: 21 14:36:26 -7.46 -4.53 -535.300073 2 1 Converged after 21 iterations. Dipole moment: (-56.254705, -50.442387, -0.658414) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.844325 Potential: -591.042570 External: +0.000000 XC: -395.973905 Entropy (-ST): -1.741468 Local: +24.742811 -------------------------- Free energy: -536.170807 Extrapolated: -535.300073 Dipole-layer corrected work functions: 5.684961, 7.682531 eV Fermi level: -6.68375 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78963 0.49498 0 335 -6.76745 0.46524 0 336 -6.66290 0.29872 0 337 -6.64839 0.27501 1 334 -6.75829 0.45212 1 335 -6.70258 0.36464 1 336 -6.69097 0.34536 1 337 -6.64524 0.26993 No gap Forces in eV/Ang: 0 O 0.00004 0.02526 -0.36959 1 O 0.00022 0.00910 0.51536 2 O -0.46039 -0.01087 -0.66247 3 O 0.46049 -0.01087 -0.66240 4 O -0.00020 0.01836 -0.02511 5 O -0.00045 -0.05240 0.31098 6 O -0.00016 0.03869 -0.07870 7 O -0.00026 0.03847 -0.07988 8 O 0.00012 -0.01790 -0.03169 9 O -0.00099 -0.07168 -0.03516 10 O 0.03457 0.00074 -0.01130 11 O -0.03577 0.00262 -0.01086 12 O 0.00167 0.01112 -0.05162 13 O -0.00759 0.03556 -0.03432 14 O -0.00006 0.01962 -0.34063 15 O 0.00037 -0.00275 0.52911 16 O -0.45812 0.00519 -0.64720 17 O 0.45820 0.00518 -0.64709 18 O -0.00305 -0.01495 0.02371 19 O -0.00039 -0.05364 0.22922 20 O -0.07042 -0.00004 -0.01783 21 O 0.06983 -0.00000 -0.01922 22 O -0.00524 0.00203 0.09899 23 O 0.00053 0.01498 -0.01059 24 O 0.00698 -0.01200 0.00175 25 O -0.01024 -0.01199 -0.00313 26 O 0.02667 -0.02287 0.02570 27 O -0.02693 -0.02045 0.02061 28 O 0.00004 -0.05259 -0.37654 29 O 0.00035 -0.00127 0.54693 30 O -0.44600 0.00576 -0.66772 31 O 0.44604 0.00578 -0.66763 32 O 0.00161 -0.01436 -0.03148 33 O 0.00000 0.08707 0.20039 34 O 0.01588 -0.03779 -0.07243 35 O -0.01635 -0.03764 -0.07380 36 O -0.00832 -0.00368 -0.07464 37 O -0.00052 0.02164 0.02097 38 O -0.04214 -0.00375 0.05411 39 O 0.04307 -0.00242 0.05713 40 O -0.00373 0.06881 -0.09501 41 O -0.02425 -0.03153 0.02104 42 O 0.02505 -0.03062 0.01462 43 O 0.00014 0.00102 1.48297 44 O 0.00007 -0.01159 1.41019 45 O 0.00007 0.01125 1.40684 46 Ru 0.00001 -0.00014 1.65160 47 Ru -0.00037 0.07999 -2.41531 48 Ru -0.00054 -0.02938 0.10990 49 Ru 0.00032 0.04586 -0.27117 50 Ru 0.00215 -0.01563 -0.01535 51 Ru 0.00195 0.00271 -0.00300 52 Ru -0.00212 0.02579 0.02643 53 Ru -0.00016 0.07226 0.00884 54 Ru 0.00004 -0.00309 1.65732 55 Ru -0.00038 0.00365 -2.37624 56 Ru -0.00118 -0.12693 0.34458 57 Ru 0.00028 0.01255 -0.25985 58 Ru 0.00178 -0.02175 -0.02259 59 Ru -0.00022 0.00868 0.01160 60 Ru 0.00206 -0.07764 0.08862 61 Ru 0.00002 0.00232 1.65453 62 Ru -0.00034 -0.08621 -2.41722 63 Ru -0.00118 0.15044 0.40922 64 Ru 0.00028 -0.04612 -0.36915 65 Ru -0.00099 0.02379 -0.00597 66 Ru -0.00043 -0.02983 -0.05935 67 O -0.00798 0.01078 0.00781 68 O 0.00226 0.03670 -0.04674 69 Ti 0.00208 -0.00796 0.06764 70 Ti -0.00117 0.04909 0.05076 71 Ti -0.00046 0.06876 0.05581 72 O -0.01581 -0.06628 0.03248 73 O -0.00061 -0.02571 0.08304 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197204 0.002576 20.140947 ( 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 -0.000684 -0.013547 23.360270 ( 0.0000, 0.0000, 0.0000) 9 O 3.197428 0.025706 22.815085 ( 0.0000, 0.0000, 0.0000) 10 O 1.240637 1.544966 21.424051 ( 0.0000, 0.0000, 0.0000) 11 O 5.153840 1.544678 21.423679 ( 0.0000, 0.0000, 0.0000) 12 O -0.000003 0.041933 25.987591 ( 0.0000, 0.0000, 0.0000) 13 O 4.484076 1.505653 24.794336 ( 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 3.196693 3.107400 20.176838 ( 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 -0.003331 3.078905 23.425695 ( 0.0000, 0.0000, 0.0000) 23 O 3.197353 3.095431 22.579406 ( 0.0000, 0.0000, 0.0000) 24 O 1.227360 4.651368 21.426354 ( 0.0000, 0.0000, 0.0000) 25 O 5.166510 4.651584 21.425277 ( 0.0000, 0.0000, 0.0000) 26 O 4.523402 4.606553 24.848821 ( 0.0000, 0.0000, 0.0000) 27 O 1.870154 4.607743 24.846966 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197031 6.222263 20.183074 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002105 6.211946 23.368973 ( 0.0000, 0.0000, 0.0000) 37 O 3.197359 6.223861 22.574671 ( 0.0000, 0.0000, 0.0000) 38 O 1.246269 7.780269 21.417535 ( 0.0000, 0.0000, 0.0000) 39 O 5.148198 7.780256 21.416990 ( 0.0000, 0.0000, 0.0000) 40 O -0.000327 6.235926 25.932065 ( 0.0000, 0.0000, 0.0000) 41 O 4.441773 7.802074 24.731164 ( 0.0000, 0.0000, 0.0000) 42 O 1.951930 7.798764 24.728370 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000558 0.004204 21.417149 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196884 1.505421 21.483694 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195581 -0.033335 25.032487 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001471 1.425308 24.599391 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000858 3.094485 21.436021 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196978 4.663673 21.449555 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001018 4.795804 24.597969 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000575 6.209908 21.421618 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197030 7.831536 21.492769 ( 0.0000, 0.0000, 0.0000) 67 O 3.184879 -0.008247 26.705388 ( 0.0000, 0.0000, 0.0000) 68 O 1.907952 1.507717 24.790477 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197497 6.240367 25.193533 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196170 3.080248 25.193220 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000011 7.827664 25.037101 ( 0.0000, 0.0000, 0.0000) 72 O 3.189596 3.028395 26.832033 ( 0.0000, 0.0000, 0.0000) 73 O 3.196772 6.321435 26.824405 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:38:30 -2.49 +inf -535.444396 3 1 iter: 2 14:39:25 -2.27 -2.49 -549.093996 3 1 iter: 3 14:40:20 -2.50 -1.56 -535.437742 4 1 iter: 4 14:41:14 -3.23 -2.55 -535.319067 3 1 iter: 5 14:42:08 -3.59 -3.04 -535.307585 3 1 iter: 6 14:43:03 -4.20 -3.34 -535.305535 3 1 iter: 7 14:43:57 -4.77 -3.52 -535.306597 2 1 iter: 8 14:44:51 -4.84 -3.44 -535.304848 3 1 iter: 9 14:45:46 -5.10 -3.67 -535.304525 2 1 iter: 10 14:46:40 -5.40 -3.79 -535.305473 2 1 iter: 11 14:47:35 -5.25 -3.58 -535.304117 3 1 iter: 12 14:48:29 -5.63 -3.81 -535.304115 3 1 iter: 13 14:49:24 -5.83 -3.80 -535.304013 3 1 iter: 14 14:50:18 -6.17 -4.07 -535.303971 2 1 iter: 15 14:51:13 -6.49 -4.02 -535.303994 2 1 iter: 16 14:52:07 -6.36 -4.09 -535.304726 2 1 iter: 17 14:53:02 -6.50 -3.83 -535.304058 2 1 iter: 18 14:53:56 -6.73 -4.30 -535.304170 2 1 iter: 19 14:54:50 -7.05 -4.42 -535.304092 2 1 iter: 20 14:55:45 -6.83 -4.47 -535.304155 2 1 iter: 21 14:56:39 -6.87 -4.74 -535.304192 2 1 iter: 22 14:57:33 -7.23 -4.60 -535.304203 2 1 iter: 23 14:58:30 -7.33 -4.62 -535.304064 2 1 iter: 24 14:59:27 -7.63 -4.42 -535.304159 2 1 Converged after 24 iterations. Dipole moment: (-56.225749, -50.661268, -0.658737) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.700497 Potential: -590.939340 External: +0.000000 XC: -395.945225 Entropy (-ST): -1.741102 Local: +24.750460 -------------------------- Free energy: -536.174711 Extrapolated: -535.304159 Dipole-layer corrected work functions: 5.685067, 7.683618 eV Fermi level: -6.68434 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79003 0.49473 0 335 -6.76744 0.46437 0 336 -6.66291 0.29774 0 337 -6.64910 0.27520 1 334 -6.75899 0.45228 1 335 -6.70441 0.36667 1 336 -6.69181 0.34577 1 337 -6.64607 0.27031 No gap Forces in eV/Ang: 0 O 0.00008 0.02579 -0.37042 1 O 0.00025 0.00618 0.51706 2 O -0.46031 -0.01075 -0.66227 3 O 0.46043 -0.01075 -0.66219 4 O 0.00014 0.00694 -0.03183 5 O -0.00063 -0.05193 0.32355 6 O -0.00124 0.04062 -0.07888 7 O 0.00079 0.04035 -0.08029 8 O -0.00311 -0.03824 -0.06536 9 O -0.00086 -0.06096 -0.03611 10 O 0.02498 0.01947 -0.00589 11 O -0.03245 0.02028 -0.00812 12 O 0.00233 0.02507 0.01123 13 O -0.04126 0.02823 -0.00776 14 O -0.00008 0.01921 -0.34189 15 O 0.00050 -0.00287 0.53382 16 O -0.45808 0.00505 -0.64700 17 O 0.45819 0.00502 -0.64688 18 O -0.00166 -0.01306 0.01528 19 O -0.00021 -0.05953 0.22764 20 O -0.07157 -0.00250 -0.01570 21 O 0.07096 -0.00229 -0.01714 22 O -0.00437 0.02580 0.03735 23 O 0.00039 0.01313 -0.00691 24 O -0.01718 -0.01644 0.00741 25 O 0.01580 -0.01736 0.00177 26 O 0.00040 -0.04186 0.03308 27 O -0.00369 -0.03758 0.02507 28 O 0.00008 -0.05354 -0.37608 29 O 0.00029 -0.00082 0.54727 30 O -0.44598 0.00592 -0.66751 31 O 0.44600 0.00596 -0.66741 32 O 0.00087 -0.00705 -0.03375 33 O 0.00010 0.08605 0.19864 34 O 0.01503 -0.03694 -0.07010 35 O -0.01547 -0.03688 -0.07140 36 O -0.00722 0.01629 -0.10869 37 O 0.00026 0.00420 -0.00872 38 O -0.05629 -0.01095 0.08952 39 O 0.05499 -0.00733 0.09267 40 O -0.00442 0.03769 -0.06668 41 O -0.06333 -0.01461 0.04175 42 O 0.06356 -0.00928 0.03389 43 O 0.00015 0.00088 1.48271 44 O 0.00007 -0.01193 1.40976 45 O 0.00008 0.01088 1.40671 46 Ru 0.00002 -0.00021 1.65090 47 Ru -0.00041 0.08050 -2.41569 48 Ru -0.00059 -0.01731 0.11593 49 Ru 0.00027 0.03384 -0.26400 50 Ru 0.00303 -0.00745 -0.06303 51 Ru 0.00271 -0.00269 -0.01880 52 Ru -0.00146 0.04430 0.00251 53 Ru -0.00206 0.09151 0.01230 54 Ru 0.00005 -0.00338 1.65638 55 Ru -0.00042 0.00337 -2.37581 56 Ru -0.00166 -0.12911 0.36433 57 Ru 0.00012 0.02664 -0.25654 58 Ru 0.00067 -0.02905 0.02821 59 Ru -0.00062 -0.00328 0.01976 60 Ru 0.00007 -0.07759 0.12845 61 Ru 0.00002 0.00284 1.65306 62 Ru -0.00033 -0.08508 -2.41719 63 Ru -0.00093 0.14737 0.40873 64 Ru 0.00012 -0.04558 -0.36094 65 Ru -0.00167 -0.00182 -0.06267 66 Ru 0.00101 -0.03432 -0.03121 67 O 0.01326 0.00125 -0.01370 68 O 0.03615 0.02773 -0.01378 69 Ti 0.00177 -0.01112 0.07502 70 Ti -0.00219 0.06451 0.03237 71 Ti -0.00132 0.01504 0.04651 72 O -0.01070 -0.07157 -0.01409 73 O -0.00234 -0.01450 0.06491 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197186 0.004128 20.140849 ( 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 -0.000576 -0.018555 23.362020 ( 0.0000, 0.0000, 0.0000) 9 O 3.197369 0.022752 22.815926 ( 0.0000, 0.0000, 0.0000) 10 O 1.240673 1.543527 21.426075 ( 0.0000, 0.0000, 0.0000) 11 O 5.153887 1.543290 21.425823 ( 0.0000, 0.0000, 0.0000) 12 O 0.000103 0.046613 25.986914 ( 0.0000, 0.0000, 0.0000) 13 O 4.484893 1.506542 24.791620 ( 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 3.196525 3.106308 20.179390 ( 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 -0.003753 3.079746 23.430264 ( 0.0000, 0.0000, 0.0000) 23 O 3.197371 3.096267 22.579743 ( 0.0000, 0.0000, 0.0000) 24 O 1.228115 4.651311 21.425791 ( 0.0000, 0.0000, 0.0000) 25 O 5.165604 4.651540 21.424557 ( 0.0000, 0.0000, 0.0000) 26 O 4.524879 4.604298 24.854046 ( 0.0000, 0.0000, 0.0000) 27 O 1.868753 4.605781 24.851679 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197104 6.221558 20.182835 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002507 6.211161 23.366642 ( 0.0000, 0.0000, 0.0000) 37 O 3.197325 6.225389 22.577188 ( 0.0000, 0.0000, 0.0000) 38 O 1.246005 7.780076 21.416941 ( 0.0000, 0.0000, 0.0000) 39 O 5.148425 7.780121 21.416479 ( 0.0000, 0.0000, 0.0000) 40 O -0.000429 6.244155 25.926059 ( 0.0000, 0.0000, 0.0000) 41 O 4.440238 7.799088 24.733650 ( 0.0000, 0.0000, 0.0000) 42 O 1.953449 7.795534 24.730175 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000505 0.002922 21.417689 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196927 1.505121 21.485721 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195385 -0.034784 25.033124 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001600 1.429733 24.595466 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000830 3.094060 21.434477 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196946 4.664382 21.450915 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000946 4.798787 24.600095 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000638 6.210050 21.421783 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196985 7.830835 21.491304 ( 0.0000, 0.0000, 0.0000) 67 O 3.184469 -0.002768 26.706341 ( 0.0000, 0.0000, 0.0000) 68 O 1.906742 1.508819 24.787076 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197675 6.237846 25.201003 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196094 3.079563 25.198351 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000071 7.838872 25.036778 ( 0.0000, 0.0000, 0.0000) 72 O 3.188107 3.023304 26.836421 ( 0.0000, 0.0000, 0.0000) 73 O 3.196619 6.320634 26.831511 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:01:31 -2.64 +inf -535.356985 3 1 iter: 2 15:02:25 -2.67 -2.71 -540.601885 3 1 iter: 3 15:03:20 -2.91 -1.76 -535.343692 4 1 iter: 4 15:04:14 -3.60 -2.84 -535.317302 3 1 iter: 5 15:05:09 -4.07 -3.16 -535.308277 3 1 iter: 6 15:06:03 -4.50 -3.57 -535.307985 3 1 iter: 7 15:06:57 -5.11 -3.57 -535.309509 2 1 iter: 8 15:07:52 -5.05 -3.50 -535.307775 2 1 iter: 9 15:08:46 -5.33 -3.85 -535.307777 2 1 iter: 10 15:09:40 -5.48 -3.89 -535.308040 3 1 iter: 11 15:10:35 -5.48 -3.75 -535.307276 3 1 iter: 12 15:11:29 -5.84 -3.98 -535.307395 3 1 iter: 13 15:12:24 -6.18 -3.76 -535.307369 2 1 iter: 14 15:13:18 -6.59 -4.25 -535.307271 2 1 iter: 15 15:14:13 -6.81 -4.23 -535.307284 2 1 iter: 16 15:15:07 -6.80 -4.18 -535.307337 2 1 iter: 17 15:16:02 -7.18 -4.48 -535.307313 2 1 iter: 18 15:16:56 -7.09 -4.45 -535.307313 2 1 iter: 19 15:17:50 -6.84 -4.38 -535.307498 2 1 iter: 20 15:18:45 -7.03 -4.36 -535.307403 2 1 iter: 21 15:19:39 -7.03 -4.62 -535.307406 2 1 iter: 22 15:20:33 -7.27 -4.90 -535.307443 2 1 iter: 23 15:21:28 -7.64 -4.73 -535.307381 2 1 Converged after 23 iterations. Dipole moment: (-56.183620, -50.684771, -0.658334) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.583194 Potential: -590.848860 External: +0.000000 XC: -395.930111 Entropy (-ST): -1.740248 Local: +24.758520 -------------------------- Free energy: -536.177505 Extrapolated: -535.307381 Dipole-layer corrected work functions: 5.685407, 7.682736 eV Fermi level: -6.68407 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78943 0.49431 0 335 -6.76699 0.46413 0 336 -6.66201 0.29671 0 337 -6.64873 0.27504 1 334 -6.75885 0.45246 1 335 -6.70537 0.36870 1 336 -6.69157 0.34582 1 337 -6.64584 0.27037 No gap Forces in eV/Ang: 0 O 0.00012 0.02646 -0.37129 1 O 0.00027 0.00389 0.51710 2 O -0.46032 -0.01079 -0.66245 3 O 0.46046 -0.01077 -0.66237 4 O 0.00016 -0.01084 -0.02591 5 O -0.00067 -0.05340 0.33025 6 O -0.00208 0.04253 -0.07990 7 O 0.00158 0.04219 -0.08151 8 O -0.00459 -0.00021 -0.07102 9 O -0.00068 -0.03994 -0.04178 10 O 0.00817 0.03312 -0.01078 11 O -0.01714 0.03255 -0.01510 12 O 0.00267 0.06715 0.06818 13 O -0.06561 0.01047 0.01980 14 O -0.00010 0.01879 -0.34207 15 O 0.00061 -0.00305 0.53670 16 O -0.45809 0.00497 -0.64725 17 O 0.45822 0.00494 -0.64712 18 O 0.00179 -0.00201 -0.01325 19 O 0.00005 -0.06476 0.22355 20 O -0.07258 -0.00492 -0.01454 21 O 0.07198 -0.00457 -0.01597 22 O 0.00146 0.05487 -0.05960 23 O 0.00016 0.00575 0.00013 24 O -0.03558 -0.01912 0.00760 25 O 0.03568 -0.02096 0.00214 26 O -0.02704 -0.04145 0.03162 27 O 0.02412 -0.04135 0.02265 28 O 0.00012 -0.05433 -0.37527 29 O 0.00025 -0.00030 0.54670 30 O -0.44596 0.00612 -0.66775 31 O 0.44596 0.00616 -0.66765 32 O -0.00007 -0.00203 -0.02636 33 O 0.00016 0.08848 0.19176 34 O 0.01439 -0.03622 -0.06895 35 O -0.01476 -0.03620 -0.07018 36 O -0.00307 0.01230 -0.07730 37 O 0.00147 -0.01795 -0.04896 38 O -0.04413 -0.01694 0.09113 39 O 0.04251 -0.01251 0.09351 40 O -0.00427 -0.02546 0.01361 41 O -0.07146 0.00616 0.05768 42 O 0.06906 0.02047 0.04944 43 O 0.00016 0.00107 1.48096 44 O 0.00007 -0.01234 1.40779 45 O 0.00009 0.01045 1.40490 46 Ru 0.00003 -0.00016 1.65154 47 Ru -0.00045 0.08069 -2.41745 48 Ru -0.00069 -0.00725 0.11567 49 Ru 0.00021 0.02931 -0.26115 50 Ru 0.00223 0.00739 -0.06985 51 Ru 0.00228 -0.00952 -0.02461 52 Ru -0.00143 0.04194 -0.01252 53 Ru -0.00415 0.07528 0.00908 54 Ru 0.00006 -0.00368 1.65675 55 Ru -0.00045 0.00353 -2.37691 56 Ru -0.00207 -0.13135 0.38190 57 Ru -0.00005 0.03301 -0.25744 58 Ru -0.00076 -0.02317 0.06500 59 Ru -0.00088 -0.01044 0.02084 60 Ru -0.00231 -0.04005 0.10750 61 Ru 0.00003 0.00318 1.65280 62 Ru -0.00032 -0.08434 -2.41859 63 Ru -0.00072 0.14467 0.40447 64 Ru -0.00004 -0.04550 -0.36048 65 Ru -0.00189 -0.03308 -0.07797 66 Ru 0.00177 -0.02913 0.00042 67 O 0.03007 -0.00769 -0.03670 68 O 0.06097 0.00674 0.01752 69 Ti 0.00089 -0.02139 0.07828 70 Ti -0.00352 0.05997 -0.00179 71 Ti -0.00167 -0.01607 0.00751 72 O -0.00388 -0.06557 -0.02022 73 O -0.00387 -0.00410 0.04064 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197179 0.004469 20.140036 ( 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 -0.000610 -0.019395 23.361005 ( 0.0000, 0.0000, 0.0000) 9 O 3.197332 0.020274 22.814651 ( 0.0000, 0.0000, 0.0000) 10 O 1.241281 1.543799 21.426061 ( 0.0000, 0.0000, 0.0000) 11 O 5.153173 1.543579 21.425793 ( 0.0000, 0.0000, 0.0000) 12 O 0.000196 0.049099 25.986985 ( 0.0000, 0.0000, 0.0000) 13 O 4.483848 1.507420 24.790815 ( 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 3.196494 3.105873 20.180009 ( 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 -0.003877 3.080791 23.431873 ( 0.0000, 0.0000, 0.0000) 23 O 3.197384 3.096734 22.579630 ( 0.0000, 0.0000, 0.0000) 24 O 1.227828 4.650799 21.425779 ( 0.0000, 0.0000, 0.0000) 25 O 5.165831 4.650999 21.424365 ( 0.0000, 0.0000, 0.0000) 26 O 4.524946 4.602874 24.855881 ( 0.0000, 0.0000, 0.0000) 27 O 1.868657 4.604441 24.853178 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197142 6.221147 20.181881 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002743 6.210646 23.364114 ( 0.0000, 0.0000, 0.0000) 37 O 3.197341 6.225661 22.577051 ( 0.0000, 0.0000, 0.0000) 38 O 1.244712 7.779681 21.419160 ( 0.0000, 0.0000, 0.0000) 39 O 5.149688 7.779835 21.418782 ( 0.0000, 0.0000, 0.0000) 40 O -0.000581 6.246157 25.924259 ( 0.0000, 0.0000, 0.0000) 41 O 4.438534 7.798132 24.735499 ( 0.0000, 0.0000, 0.0000) 42 O 1.955072 7.794798 24.731613 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000440 0.002752 21.416693 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196992 1.504934 21.485642 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195292 -0.034055 25.033282 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001708 1.432739 24.594998 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000823 3.093334 21.434787 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196922 4.664438 21.451618 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000958 4.797515 24.603210 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000700 6.209700 21.420805 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197001 7.829828 21.490152 ( 0.0000, 0.0000, 0.0000) 67 O 3.184961 -0.001811 26.706250 ( 0.0000, 0.0000, 0.0000) 68 O 1.907569 1.509695 24.785946 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197757 6.236882 25.204878 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196002 3.081300 25.199883 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000048 7.841893 25.037463 ( 0.0000, 0.0000, 0.0000) 72 O 3.187500 3.020215 26.837344 ( 0.0000, 0.0000, 0.0000) 73 O 3.196499 6.320122 26.834670 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:23:31 -3.26 +inf -535.412798 3 1 iter: 2 15:24:26 -2.51 -2.61 -545.102095 4 1 iter: 3 15:25:20 -2.78 -1.61 -535.460898 4 1 iter: 4 15:26:15 -3.21 -2.56 -535.317298 3 1 iter: 5 15:27:09 -3.90 -3.27 -535.314022 3 1 iter: 6 15:28:03 -4.32 -3.59 -535.313351 3 1 iter: 7 15:28:58 -5.00 -3.66 -535.312339 2 1 iter: 8 15:29:52 -5.20 -3.79 -535.311202 2 1 iter: 9 15:30:47 -5.50 -3.89 -535.311238 2 1 iter: 10 15:31:42 -5.82 -4.07 -535.311052 2 1 iter: 11 15:32:36 -5.87 -4.06 -535.310980 2 1 iter: 12 15:33:30 -6.10 -4.22 -535.310890 2 1 iter: 13 15:34:25 -6.26 -4.34 -535.311062 2 1 iter: 14 15:35:20 -6.72 -4.11 -535.310802 2 1 iter: 15 15:36:14 -6.96 -4.33 -535.310806 2 1 iter: 16 15:37:08 -7.09 -4.53 -535.310860 2 1 iter: 17 15:38:03 -7.42 -4.62 -535.310811 2 1 Converged after 17 iterations. Dipole moment: (-56.151984, -50.704632, -0.658100) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.516578 Potential: -590.803663 External: +0.000000 XC: -395.914758 Entropy (-ST): -1.739164 Local: +24.760613 -------------------------- Free energy: -536.180393 Extrapolated: -535.310811 Dipole-layer corrected work functions: 5.685411, 7.682029 eV Fermi level: -6.68372 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78846 0.49352 0 335 -6.76713 0.46482 0 336 -6.66151 0.29647 0 337 -6.64828 0.27488 1 334 -6.75868 0.45272 1 335 -6.70475 0.36826 1 336 -6.69120 0.34579 1 337 -6.64541 0.27026 No gap Forces in eV/Ang: 0 O 0.00012 0.02763 -0.37080 1 O 0.00029 0.00328 0.51547 2 O -0.46125 -0.01087 -0.66243 3 O 0.46140 -0.01085 -0.66234 4 O -0.00000 -0.02314 -0.01078 5 O -0.00062 -0.05745 0.32757 6 O -0.00179 0.04351 -0.08158 7 O 0.00129 0.04314 -0.08324 8 O -0.00494 0.02638 -0.02167 9 O -0.00033 -0.02419 -0.03752 10 O -0.00245 0.01965 -0.00528 11 O -0.00213 0.01829 -0.00960 12 O 0.00275 0.07451 0.07511 13 O -0.04282 0.00537 0.01915 14 O -0.00011 0.01898 -0.34137 15 O 0.00063 -0.00312 0.53684 16 O -0.45900 0.00505 -0.64714 17 O 0.45914 0.00502 -0.64702 18 O 0.00223 0.00499 -0.01967 19 O 0.00019 -0.06663 0.22823 20 O -0.07248 -0.00619 -0.01484 21 O 0.07193 -0.00575 -0.01616 22 O 0.00180 0.04086 -0.07321 23 O 0.00006 -0.00098 0.00842 24 O -0.02787 -0.01723 0.00355 25 O 0.02755 -0.01843 -0.00165 26 O -0.02750 -0.02950 0.04985 27 O 0.02464 -0.03016 0.03914 28 O 0.00015 -0.05571 -0.37382 29 O 0.00023 0.00011 0.54546 30 O -0.44679 0.00610 -0.66774 31 O 0.44677 0.00611 -0.66765 32 O -0.00072 -0.00047 -0.00680 33 O 0.00012 0.09371 0.18646 34 O 0.01478 -0.03596 -0.06883 35 O -0.01511 -0.03595 -0.07003 36 O 0.00106 -0.04899 -0.00119 37 O 0.00134 -0.02722 -0.05270 38 O -0.00988 -0.01762 0.04395 39 O 0.01048 -0.01432 0.04566 40 O -0.00382 -0.03751 0.02285 41 O -0.04737 0.01035 0.06972 42 O 0.04363 0.02066 0.05950 43 O 0.00016 0.00138 1.48182 44 O 0.00006 -0.01225 1.40855 45 O 0.00009 0.00994 1.40545 46 Ru 0.00003 -0.00004 1.65201 47 Ru -0.00045 0.08056 -2.41859 48 Ru -0.00077 -0.00563 0.10695 49 Ru 0.00014 0.03271 -0.26383 50 Ru 0.00018 0.03203 -0.04594 51 Ru 0.00027 -0.01212 -0.01969 52 Ru -0.00070 0.03681 -0.01936 53 Ru -0.00455 0.02946 -0.00577 54 Ru 0.00007 -0.00357 1.65744 55 Ru -0.00044 0.00392 -2.37848 56 Ru -0.00218 -0.13096 0.38672 57 Ru -0.00016 0.02955 -0.26128 58 Ru -0.00180 -0.01152 0.06743 59 Ru -0.00073 -0.01723 0.00457 60 Ru -0.00293 0.03357 0.03002 61 Ru 0.00004 0.00287 1.65294 62 Ru -0.00031 -0.08441 -2.41988 63 Ru -0.00065 0.14294 0.39679 64 Ru -0.00012 -0.04612 -0.36452 65 Ru -0.00124 -0.05545 -0.05285 66 Ru 0.00148 -0.01417 0.01253 67 O 0.02888 0.00521 -0.02255 68 O 0.03980 -0.00043 0.01922 69 Ti -0.00062 -0.02703 0.04624 70 Ti -0.00287 0.03809 -0.01823 71 Ti -0.00153 -0.01051 -0.01872 72 O -0.00431 -0.07229 0.00912 73 O -0.00475 -0.00171 0.07280 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O Ti Ru O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197151 0.005940 20.138898 ( 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 -0.000718 -0.026701 23.361372 ( 0.0000, 0.0000, 0.0000) 9 O 3.197207 0.013469 22.813646 ( 0.0000, 0.0000, 0.0000) 10 O 1.241408 1.542929 21.429037 ( 0.0000, 0.0000, 0.0000) 11 O 5.152835 1.542724 21.428718 ( 0.0000, 0.0000, 0.0000) 12 O 0.000541 0.061498 25.990084 ( 0.0000, 0.0000, 0.0000) 13 O 4.481464 1.508737 24.787359 ( 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 3.196357 3.104203 20.183060 ( 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 -0.004455 3.085377 23.434291 ( 0.0000, 0.0000, 0.0000) 23 O 3.197418 3.098222 22.580481 ( 0.0000, 0.0000, 0.0000) 24 O 1.227125 4.649554 21.425219 ( 0.0000, 0.0000, 0.0000) 25 O 5.166275 4.649689 21.423217 ( 0.0000, 0.0000, 0.0000) 26 O 4.525417 4.597392 24.867006 ( 0.0000, 0.0000, 0.0000) 27 O 1.868173 4.599362 24.862824 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197236 6.219886 20.180582 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003436 6.208744 23.357751 ( 0.0000, 0.0000, 0.0000) 37 O 3.197374 6.226724 22.577917 ( 0.0000, 0.0000, 0.0000) 38 O 1.242838 7.778212 21.422003 ( 0.0000, 0.0000, 0.0000) 39 O 5.151488 7.778691 21.421874 ( 0.0000, 0.0000, 0.0000) 40 O -0.000986 6.257776 25.915797 ( 0.0000, 0.0000, 0.0000) 41 O 4.432389 7.793723 24.743679 ( 0.0000, 0.0000, 0.0000) 42 O 1.960958 7.790761 24.738062 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000297 0.001428 21.413972 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197127 1.503765 21.487783 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194900 -0.033968 25.033266 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002193 1.443330 24.589462 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000866 3.091673 21.436295 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196819 4.664744 21.454706 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001001 4.801407 24.612079 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000901 6.207630 21.416807 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197021 7.827431 21.488318 ( 0.0000, 0.0000, 0.0000) 67 O 3.186131 0.007377 26.705953 ( 0.0000, 0.0000, 0.0000) 68 O 1.909047 1.511068 24.781267 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198057 6.230665 25.221115 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195674 3.083015 25.207748 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000047 7.860586 25.036423 ( 0.0000, 0.0000, 0.0000) 72 O 3.184751 3.007371 26.844786 ( 0.0000, 0.0000, 0.0000) 73 O 3.195968 6.318693 26.850311 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:40:06 -2.08 +inf -535.348086 3 1 iter: 2 15:41:01 -2.73 -2.82 -537.268859 3 1 iter: 3 15:41:55 -3.12 -1.94 -535.330678 3 1 iter: 4 15:42:50 -3.82 -3.11 -535.325961 3 1 iter: 5 15:43:44 -4.13 -3.13 -535.320711 3 1 iter: 6 15:44:38 -4.21 -3.27 -535.321359 2 1 iter: 7 15:45:33 -4.68 -3.19 -535.318831 3 1 iter: 8 15:46:27 -4.77 -3.45 -535.317487 2 1 iter: 9 15:47:21 -5.01 -3.58 -535.320459 3 1 iter: 10 15:48:15 -4.88 -3.32 -535.317331 2 1 iter: 11 15:49:10 -5.22 -3.58 -535.317176 3 1 iter: 12 15:50:05 -5.29 -3.66 -535.317350 3 1 iter: 13 15:50:59 -5.82 -3.58 -535.316798 2 1 iter: 14 15:51:54 -6.12 -3.92 -535.316757 2 1 iter: 15 15:52:48 -6.17 -3.90 -535.316732 2 1 iter: 16 15:53:42 -6.48 -4.21 -535.316698 2 1 iter: 17 15:54:37 -5.99 -4.27 -535.316851 2 1 iter: 18 15:55:32 -6.51 -4.30 -535.316680 2 1 iter: 19 15:56:26 -6.43 -4.29 -535.316805 2 1 iter: 20 15:57:20 -7.00 -4.43 -535.316752 2 1 iter: 21 15:58:14 -7.34 -4.73 -535.316797 2 1 iter: 22 15:59:09 -7.42 -4.48 -535.316727 2 1 Converged after 22 iterations. Dipole moment: (-56.042126, -50.968893, -0.660012) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.831709 Potential: -590.266466 External: +0.000000 XC: -395.788330 Entropy (-ST): -1.736192 Local: +24.774455 -------------------------- Free energy: -536.184823 Extrapolated: -535.316727 Dipole-layer corrected work functions: 5.685492, 7.687913 eV Fermi level: -6.68670 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78977 0.49137 0 335 -6.77116 0.46628 0 336 -6.66407 0.29578 0 337 -6.65071 0.27398 1 334 -6.76223 0.45356 1 335 -6.70839 0.36933 1 336 -6.69432 0.34603 1 337 -6.64863 0.27063 No gap Forces in eV/Ang: 0 O 0.00013 0.02774 -0.37154 1 O 0.00035 0.00109 0.51438 2 O -0.46070 -0.01103 -0.66258 3 O 0.46086 -0.01100 -0.66249 4 O -0.00007 -0.04002 0.01902 5 O -0.00043 -0.06239 0.32696 6 O -0.00250 0.04552 -0.08275 7 O 0.00197 0.04511 -0.08460 8 O -0.00570 0.08371 0.02894 9 O 0.00061 -0.01960 -0.01647 10 O -0.01146 0.01491 -0.01140 11 O 0.01146 0.01215 -0.01818 12 O 0.00100 0.06392 0.08959 13 O 0.01541 -0.00255 0.02261 14 O -0.00010 0.01850 -0.33981 15 O 0.00072 -0.00331 0.54132 16 O -0.45830 0.00520 -0.64725 17 O 0.45845 0.00515 -0.64714 18 O 0.00522 0.01870 -0.05094 19 O 0.00053 -0.07619 0.23822 20 O -0.07225 -0.00896 -0.01375 21 O 0.07180 -0.00843 -0.01494 22 O 0.00142 0.03278 -0.10546 23 O -0.00027 -0.01714 0.01573 24 O -0.00991 -0.01977 -0.00375 25 O 0.00931 -0.01905 -0.00782 26 O -0.02901 0.01692 0.08248 27 O 0.02635 0.00250 0.06739 28 O 0.00024 -0.05689 -0.37114 29 O 0.00016 0.00151 0.54398 30 O -0.44627 0.00607 -0.66785 31 O 0.44623 0.00608 -0.66776 32 O -0.00210 -0.00230 0.01674 33 O -0.00003 0.09786 0.15633 34 O 0.01436 -0.03590 -0.06807 35 O -0.01458 -0.03586 -0.06922 36 O 0.01262 -0.11039 0.12273 37 O 0.00178 -0.04378 -0.07651 38 O 0.02981 -0.02142 -0.00610 39 O -0.02840 -0.02019 -0.00841 40 O -0.00179 -0.11927 0.05536 41 O 0.03458 0.04255 0.08818 42 O -0.02315 0.03728 0.08163 43 O 0.00014 0.00191 1.48167 44 O 0.00004 -0.01244 1.40856 45 O 0.00010 0.00897 1.40514 46 Ru 0.00004 -0.00007 1.65061 47 Ru -0.00046 0.07976 -2.41826 48 Ru -0.00099 0.00611 0.10150 49 Ru 0.00001 0.04401 -0.26541 50 Ru -0.00322 0.02392 0.02168 51 Ru -0.00276 -0.00115 -0.03955 52 Ru 0.00125 0.01779 -0.00766 53 Ru -0.00310 -0.05502 -0.00195 54 Ru 0.00010 -0.00360 1.65488 55 Ru -0.00044 0.00529 -2.37847 56 Ru -0.00254 -0.13445 0.41134 57 Ru -0.00050 0.01945 -0.27092 58 Ru -0.00323 0.01620 0.04723 59 Ru -0.00028 -0.04416 -0.03210 60 Ru -0.00463 0.11306 -0.10443 61 Ru 0.00005 0.00296 1.64966 62 Ru -0.00028 -0.08413 -2.41947 63 Ru -0.00036 0.13782 0.39044 64 Ru -0.00029 -0.04485 -0.37833 65 Ru 0.00046 -0.04891 0.03764 66 Ru 0.00129 0.01109 0.06796 67 O 0.00855 0.02088 -0.01906 68 O -0.00986 -0.01080 0.02750 69 Ti -0.00330 0.00651 0.04749 70 Ti -0.00508 -0.01488 -0.01484 71 Ti -0.00311 -0.01254 -0.03128 72 O -0.00073 -0.06994 0.03303 73 O -0.00776 -0.01056 0.05545 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197146 0.005618 20.138821 ( 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 -0.000843 -0.026629 23.361429 ( 0.0000, 0.0000, 0.0000) 9 O 3.197190 0.011692 22.813003 ( 0.0000, 0.0000, 0.0000) 10 O 1.241310 1.543131 21.429379 ( 0.0000, 0.0000, 0.0000) 11 O 5.152829 1.542890 21.428925 ( 0.0000, 0.0000, 0.0000) 12 O 0.000630 0.064996 25.992231 ( 0.0000, 0.0000, 0.0000) 13 O 4.480651 1.508798 24.786987 ( 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 3.196411 3.104145 20.182850 ( 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 -0.004541 3.086994 23.432688 ( 0.0000, 0.0000, 0.0000) 23 O 3.197421 3.098299 22.580816 ( 0.0000, 0.0000, 0.0000) 24 O 1.226660 4.648979 21.425100 ( 0.0000, 0.0000, 0.0000) 25 O 5.166683 4.649104 21.422906 ( 0.0000, 0.0000, 0.0000) 26 O 4.524762 4.596681 24.870228 ( 0.0000, 0.0000, 0.0000) 27 O 1.868769 4.598517 24.865510 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197224 6.219586 20.180403 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003406 6.206949 23.357916 ( 0.0000, 0.0000, 0.0000) 37 O 3.197412 6.226254 22.576732 ( 0.0000, 0.0000, 0.0000) 38 O 1.242607 7.777537 21.422946 ( 0.0000, 0.0000, 0.0000) 39 O 5.151711 7.778117 21.422839 ( 0.0000, 0.0000, 0.0000) 40 O -0.001106 6.258067 25.914923 ( 0.0000, 0.0000, 0.0000) 41 O 4.431423 7.793570 24.746674 ( 0.0000, 0.0000, 0.0000) 42 O 1.962052 7.790655 24.740612 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000301 0.001411 21.413449 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197128 1.503495 21.487459 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194839 -0.033476 25.033195 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002343 1.445143 24.588923 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000920 3.091478 21.437520 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196792 4.664118 21.454957 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001085 4.802936 24.613423 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000940 6.206537 21.416275 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197053 7.826973 21.488939 ( 0.0000, 0.0000, 0.0000) 67 O 3.186590 0.009330 26.705381 ( 0.0000, 0.0000, 0.0000) 68 O 1.909750 1.511012 24.780723 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198073 6.229480 25.225189 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195523 3.083503 25.209090 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000007 7.863578 25.035773 ( 0.0000, 0.0000, 0.0000) 72 O 3.184217 3.003681 26.846480 ( 0.0000, 0.0000, 0.0000) 73 O 3.195743 6.318239 26.854163 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:01:13 -3.38 +inf -535.325125 3 1 iter: 2 16:02:07 -3.93 -3.27 -535.347597 3 1 iter: 3 16:03:02 -4.16 -2.94 -535.385387 3 1 iter: 4 16:03:56 -4.60 -2.67 -535.319577 2 1 iter: 5 16:04:51 -5.19 -3.74 -535.319087 3 1 iter: 6 16:05:45 -5.42 -3.93 -535.318865 2 1 iter: 7 16:06:39 -5.70 -3.98 -535.318934 2 1 iter: 8 16:07:34 -6.00 -4.13 -535.318984 2 1 iter: 9 16:08:28 -6.03 -4.03 -535.318828 2 1 iter: 10 16:09:23 -6.30 -4.02 -535.318950 2 1 iter: 11 16:10:17 -6.53 -4.30 -535.318882 2 1 iter: 12 16:11:12 -6.80 -4.48 -535.318826 2 1 iter: 13 16:12:06 -7.15 -4.40 -535.318846 2 1 iter: 14 16:13:01 -7.37 -4.39 -535.318878 2 1 iter: 15 16:13:55 -7.73 -4.79 -535.318872 2 1 Converged after 15 iterations. Dipole moment: (-56.015660, -51.164324, -0.660575) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.704532 Potential: -590.166802 External: +0.000000 XC: -395.764502 Entropy (-ST): -1.736019 Local: +24.775909 -------------------------- Free energy: -536.186881 Extrapolated: -535.318872 Dipole-layer corrected work functions: 5.685637, 7.689764 eV Fermi level: -6.68770 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79109 0.49178 0 335 -6.77209 0.46619 0 336 -6.66512 0.29585 0 337 -6.65122 0.27320 1 334 -6.76341 0.45381 1 335 -6.71000 0.37034 1 336 -6.69536 0.34608 1 337 -6.64952 0.27047 No gap Forces in eV/Ang: 0 O 0.00011 0.02693 -0.37111 1 O 0.00035 0.00213 0.51522 2 O -0.46065 -0.01105 -0.66236 3 O 0.46080 -0.01102 -0.66227 4 O -0.00030 -0.04430 0.02735 5 O -0.00026 -0.06398 0.32720 6 O -0.00238 0.04517 -0.08248 7 O 0.00185 0.04482 -0.08418 8 O -0.00509 0.09596 0.03747 9 O 0.00104 0.00039 0.00266 10 O -0.00796 0.00664 -0.01320 11 O 0.00975 0.00426 -0.01938 12 O 0.00092 0.00021 0.04349 13 O 0.03869 0.00202 0.01860 14 O -0.00010 0.01882 -0.33985 15 O 0.00068 -0.00347 0.54181 16 O -0.45825 0.00516 -0.64697 17 O 0.45840 0.00512 -0.64687 18 O 0.00418 0.01918 -0.04960 19 O 0.00069 -0.07819 0.24533 20 O -0.07198 -0.00862 -0.01382 21 O 0.07155 -0.00817 -0.01484 22 O -0.00065 0.02683 -0.06396 23 O 0.00002 -0.02548 0.01389 24 O 0.00772 -0.01636 -0.00468 25 O -0.00813 -0.01446 -0.00696 26 O -0.00602 0.03475 0.06327 27 O 0.00774 0.02126 0.05341 28 O 0.00024 -0.05722 -0.37014 29 O 0.00018 0.00175 0.54463 30 O -0.44625 0.00609 -0.66762 31 O 0.44621 0.00609 -0.66752 32 O -0.00223 -0.00236 0.01917 33 O -0.00009 0.09669 0.15299 34 O 0.01417 -0.03632 -0.06722 35 O -0.01440 -0.03625 -0.06842 36 O 0.01235 -0.08710 0.11686 37 O 0.00184 -0.04554 -0.05183 38 O 0.03144 -0.01946 -0.01787 39 O -0.02971 -0.02002 -0.02120 40 O 0.00013 -0.08003 0.05855 41 O 0.07455 0.04947 0.06938 42 O -0.06475 0.03467 0.06889 43 O 0.00013 0.00218 1.48095 44 O 0.00004 -0.01252 1.40803 45 O 0.00010 0.00904 1.40447 46 Ru 0.00003 -0.00002 1.65118 47 Ru -0.00045 0.07938 -2.41907 48 Ru -0.00103 0.00336 0.10155 49 Ru 0.00005 0.04747 -0.26456 50 Ru -0.00295 0.01547 0.02938 51 Ru -0.00350 -0.00115 -0.03385 52 Ru 0.00174 0.02152 -0.02037 53 Ru -0.00090 -0.05754 0.00277 54 Ru 0.00010 -0.00360 1.65521 55 Ru -0.00043 0.00561 -2.37950 56 Ru -0.00249 -0.13461 0.40908 57 Ru -0.00048 0.01690 -0.27127 58 Ru -0.00281 0.00934 0.01325 59 Ru -0.00011 -0.04103 -0.04154 60 Ru -0.00364 0.07317 -0.10060 61 Ru 0.00005 0.00293 1.64996 62 Ru -0.00028 -0.08443 -2.42042 63 Ru -0.00040 0.13712 0.39193 64 Ru -0.00022 -0.04390 -0.37818 65 Ru 0.00069 -0.02241 0.04625 66 Ru 0.00048 0.01133 0.04515 67 O -0.00220 0.01220 0.00973 68 O -0.03145 -0.00707 0.02400 69 Ti -0.00460 0.01292 0.05550 70 Ti -0.00436 -0.03172 0.01458 71 Ti -0.00102 0.00871 0.01533 72 O -0.00005 -0.04850 0.01089 73 O -0.01551 -0.00997 0.02752 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197145 0.002899 20.139271 ( 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 -0.001211 -0.018806 23.360963 ( 0.0000, 0.0000, 0.0000) 9 O 3.197237 0.010930 22.810942 ( 0.0000, 0.0000, 0.0000) 10 O 1.241393 1.544704 21.427421 ( 0.0000, 0.0000, 0.0000) 11 O 5.152581 1.544336 21.426531 ( 0.0000, 0.0000, 0.0000) 12 O 0.000687 0.065262 25.995662 ( 0.0000, 0.0000, 0.0000) 13 O 4.480081 1.508761 24.788566 ( 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 3.196695 3.105377 20.179454 ( 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 -0.004393 3.088664 23.427090 ( 0.0000, 0.0000, 0.0000) 23 O 3.197420 3.097149 22.581083 ( 0.0000, 0.0000, 0.0000) 24 O 1.225951 4.647828 21.425197 ( 0.0000, 0.0000, 0.0000) 25 O 5.167411 4.647989 21.422802 ( 0.0000, 0.0000, 0.0000) 26 O 4.522694 4.598847 24.871475 ( 0.0000, 0.0000, 0.0000) 27 O 1.870733 4.599932 24.866212 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197107 6.219494 20.180468 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002784 6.201758 23.363381 ( 0.0000, 0.0000, 0.0000) 37 O 3.197531 6.223476 22.572054 ( 0.0000, 0.0000, 0.0000) 38 O 1.242907 7.776332 21.424752 ( 0.0000, 0.0000, 0.0000) 39 O 5.151471 7.776977 21.424524 ( 0.0000, 0.0000, 0.0000) 40 O -0.001210 6.249880 25.919347 ( 0.0000, 0.0000, 0.0000) 41 O 4.433918 7.796952 24.750254 ( 0.0000, 0.0000, 0.0000) 42 O 1.960051 7.793790 24.744147 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000411 0.003003 21.413723 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197013 1.503454 21.484208 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194959 -0.030915 25.032508 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002431 1.442829 24.591957 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001064 3.091655 21.439937 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196784 4.661669 21.452867 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001332 4.803163 24.610894 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000922 6.204569 21.417839 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197136 7.826987 21.491270 ( 0.0000, 0.0000, 0.0000) 67 O 3.187324 0.007317 26.704563 ( 0.0000, 0.0000, 0.0000) 68 O 1.910710 1.510425 24.782707 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197833 6.230886 25.226177 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195275 3.084604 25.207511 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000153 7.857945 25.036199 ( 0.0000, 0.0000, 0.0000) 72 O 3.184633 3.001480 26.845180 ( 0.0000, 0.0000, 0.0000) 73 O 3.195137 6.317727 26.854249 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:15:59 -2.83 +inf -535.423281 3 1 iter: 2 16:16:54 -2.48 -2.61 -544.918683 3 1 iter: 3 16:17:48 -2.72 -1.61 -535.381532 4 1 iter: 4 16:18:43 -3.29 -2.76 -535.329457 3 1 iter: 5 16:19:38 -3.97 -3.35 -535.328679 3 1 iter: 6 16:20:32 -4.34 -3.27 -535.326079 3 1 iter: 7 16:21:26 -4.86 -3.37 -535.325024 3 1 iter: 8 16:22:21 -5.04 -3.35 -535.322035 2 1 iter: 9 16:23:15 -5.28 -3.67 -535.321734 2 1 iter: 10 16:24:09 -5.45 -3.84 -535.321434 2 1 iter: 11 16:25:04 -5.41 -3.91 -535.321552 2 1 iter: 12 16:25:58 -5.86 -3.98 -535.321294 2 1 iter: 13 16:26:53 -6.08 -4.06 -535.321432 2 1 iter: 14 16:27:48 -6.52 -4.26 -535.321418 2 1 iter: 15 16:28:42 -6.76 -4.40 -535.321422 2 1 iter: 16 16:29:37 -6.92 -4.34 -535.321510 2 1 iter: 17 16:30:31 -7.06 -4.37 -535.321450 2 1 iter: 18 16:31:26 -7.37 -4.46 -535.321461 2 1 iter: 19 16:32:20 -7.48 -4.74 -535.321427 2 1 Converged after 19 iterations. Dipole moment: (-56.012015, -51.689102, -0.661182) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.022135 Potential: -590.410316 External: +0.000000 XC: -395.828364 Entropy (-ST): -1.737756 Local: +24.763996 -------------------------- Free energy: -536.190306 Extrapolated: -535.321427 Dipole-layer corrected work functions: 5.685235, 7.691206 eV Fermi level: -6.68822 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79388 0.49470 0 335 -6.77189 0.46519 0 336 -6.66613 0.29666 0 337 -6.65137 0.27260 1 334 -6.76384 0.45369 1 335 -6.71137 0.37174 1 336 -6.69603 0.34635 1 337 -6.64998 0.27037 No gap Forces in eV/Ang: 0 O 0.00006 0.02369 -0.37165 1 O 0.00032 0.00614 0.51509 2 O -0.46063 -0.01116 -0.66278 3 O 0.46078 -0.01114 -0.66271 4 O -0.00036 -0.02211 0.01461 5 O -0.00011 -0.06313 0.33122 6 O -0.00188 0.04207 -0.08126 7 O 0.00143 0.04182 -0.08271 8 O -0.00292 0.01991 0.02405 9 O 0.00132 0.00783 0.03474 10 O 0.01189 -0.01058 -0.00884 11 O -0.00967 -0.01134 -0.01145 12 O -0.00004 -0.07049 -0.04015 13 O 0.04355 0.01476 -0.00218 14 O -0.00008 0.01976 -0.33893 15 O 0.00048 -0.00343 0.53813 16 O -0.45828 0.00531 -0.64737 17 O 0.45841 0.00529 -0.64728 18 O -0.00057 -0.00215 -0.01140 19 O 0.00045 -0.07528 0.24012 20 O -0.07060 -0.00590 -0.01665 21 O 0.07017 -0.00563 -0.01766 22 O -0.01067 -0.00155 0.02598 23 O 0.00029 -0.02454 -0.00853 24 O 0.02190 -0.00419 -0.00001 25 O -0.02274 -0.00087 -0.00102 26 O 0.03454 0.01657 0.04593 27 O -0.03456 0.01143 0.04127 28 O 0.00020 -0.05622 -0.37239 29 O 0.00025 0.00215 0.54352 30 O -0.44613 0.00594 -0.66788 31 O 0.44612 0.00593 -0.66777 32 O -0.00160 -0.00514 0.00487 33 O -0.00020 0.08641 0.17061 34 O 0.01394 -0.03781 -0.06960 35 O -0.01428 -0.03770 -0.07102 36 O 0.00584 -0.00306 -0.01830 37 O 0.00087 -0.02428 -0.01452 38 O -0.00150 -0.01082 -0.00775 39 O 0.00209 -0.01291 -0.01160 40 O -0.00138 0.06605 0.01348 41 O 0.04698 0.01830 0.04471 42 O -0.05845 0.00987 0.05750 43 O 0.00012 0.00187 1.48251 44 O 0.00005 -0.01190 1.41019 45 O 0.00009 0.01014 1.40623 46 Ru 0.00001 -0.00061 1.65206 47 Ru -0.00041 0.07811 -2.41633 48 Ru -0.00086 -0.01190 0.10266 49 Ru 0.00003 0.05307 -0.26369 50 Ru -0.00089 -0.02379 0.01453 51 Ru -0.00174 -0.00009 -0.01626 52 Ru 0.00292 0.02430 0.01369 53 Ru 0.00449 -0.00572 0.02358 54 Ru 0.00010 -0.00325 1.65588 55 Ru -0.00040 0.00641 -2.37832 56 Ru -0.00157 -0.13304 0.38117 57 Ru -0.00040 0.01245 -0.26384 58 Ru -0.00031 -0.00401 -0.04040 59 Ru -0.00012 -0.00748 -0.03118 60 Ru 0.00163 -0.05293 0.02296 61 Ru 0.00004 0.00315 1.65154 62 Ru -0.00030 -0.08588 -2.41924 63 Ru -0.00073 0.13730 0.39827 64 Ru 0.00007 -0.04286 -0.37353 65 Ru 0.00216 0.03616 0.02535 66 Ru -0.00139 -0.01335 -0.00947 67 O 0.00392 0.02263 0.02764 68 O -0.04279 0.00649 0.00252 69 Ti -0.00221 0.00933 0.03203 70 Ti -0.00201 -0.03434 0.03097 71 Ti 0.00198 0.06023 0.13298 72 O -0.00159 -0.05080 -0.00033 73 O -0.01883 -0.00259 0.06381 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197123 0.002229 20.139548 ( 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 -0.001421 -0.019124 23.362085 ( 0.0000, 0.0000, 0.0000) 9 O 3.197224 0.007829 22.810898 ( 0.0000, 0.0000, 0.0000) 10 O 1.241490 1.544481 21.428121 ( 0.0000, 0.0000, 0.0000) 11 O 5.152421 1.544055 21.427004 ( 0.0000, 0.0000, 0.0000) 12 O 0.000850 0.069862 25.997703 ( 0.0000, 0.0000, 0.0000) 13 O 4.480557 1.509723 24.787475 ( 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 3.196739 3.105085 20.179376 ( 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 -0.004797 3.091274 23.427037 ( 0.0000, 0.0000, 0.0000) 23 O 3.197438 3.096889 22.581604 ( 0.0000, 0.0000, 0.0000) 24 O 1.226076 4.646825 21.424818 ( 0.0000, 0.0000, 0.0000) 25 O 5.167153 4.647044 21.422095 ( 0.0000, 0.0000, 0.0000) 26 O 4.523120 4.597549 24.878416 ( 0.0000, 0.0000, 0.0000) 27 O 1.870311 4.598371 24.872192 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197074 6.218780 20.180305 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002705 6.198562 23.363338 ( 0.0000, 0.0000, 0.0000) 37 O 3.197604 6.222565 22.570818 ( 0.0000, 0.0000, 0.0000) 38 O 1.242653 7.775089 21.425755 ( 0.0000, 0.0000, 0.0000) 39 O 5.151723 7.775843 21.425498 ( 0.0000, 0.0000, 0.0000) 40 O -0.001412 6.253403 25.917252 ( 0.0000, 0.0000, 0.0000) 41 O 4.433714 7.796534 24.756074 ( 0.0000, 0.0000, 0.0000) 42 O 1.960305 7.793082 24.749393 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000427 0.002463 21.413673 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196975 1.502982 21.483899 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194870 -0.030141 25.032472 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002601 1.445999 24.589948 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001149 3.091151 21.440340 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196735 4.660666 21.452767 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001422 4.805904 24.612382 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000961 6.203548 21.417988 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197143 7.825986 21.491542 ( 0.0000, 0.0000, 0.0000) 67 O 3.187806 0.011798 26.704841 ( 0.0000, 0.0000, 0.0000) 68 O 1.910046 1.511090 24.781278 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197831 6.228959 25.235145 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194986 3.084280 25.211663 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000167 7.866493 25.037816 ( 0.0000, 0.0000, 0.0000) 72 O 3.183445 2.994068 26.848535 ( 0.0000, 0.0000, 0.0000) 73 O 3.194315 6.316737 26.862271 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:34:24 -2.79 +inf -535.327599 3 1 iter: 2 16:35:19 -3.48 -3.22 -535.609278 3 1 iter: 3 16:36:14 -3.86 -2.38 -535.332559 3 1 iter: 4 16:37:08 -4.59 -3.11 -535.324934 3 1 iter: 5 16:38:03 -4.99 -3.61 -535.324781 3 1 iter: 6 16:38:57 -5.18 -3.70 -535.324252 3 1 iter: 7 16:39:51 -5.29 -3.77 -535.324273 2 1 iter: 8 16:40:45 -5.44 -3.94 -535.324605 2 1 iter: 9 16:41:40 -5.63 -3.77 -535.324810 2 1 iter: 10 16:42:35 -5.76 -3.53 -535.324262 2 1 iter: 11 16:43:29 -5.82 -4.06 -535.324261 3 1 iter: 12 16:44:24 -6.18 -4.12 -535.324165 3 1 iter: 13 16:45:18 -6.46 -4.27 -535.324152 2 1 iter: 14 16:46:13 -6.73 -4.15 -535.324173 2 1 iter: 15 16:47:08 -6.94 -4.49 -535.324135 2 1 iter: 16 16:48:02 -6.49 -4.48 -535.324215 2 1 iter: 17 16:48:56 -6.91 -4.62 -535.324193 2 1 iter: 18 16:49:51 -6.94 -4.66 -535.324203 2 1 iter: 19 16:50:45 -7.34 -4.57 -535.324144 2 1 iter: 20 16:51:39 -7.39 -4.57 -535.324202 2 1 iter: 21 16:52:34 -7.57 -4.67 -535.324191 2 1 Converged after 21 iterations. Dipole moment: (-55.962336, -51.929696, -0.661769) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.102921 Potential: -590.480583 External: +0.000000 XC: -395.841565 Entropy (-ST): -1.737184 Local: +24.763628 -------------------------- Free energy: -536.192783 Extrapolated: -535.324191 Dipole-layer corrected work functions: 5.684921, 7.692671 eV Fermi level: -6.68880 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79473 0.49504 0 335 -6.77250 0.46523 0 336 -6.66645 0.29624 0 337 -6.65177 0.27232 1 334 -6.76448 0.45378 1 335 -6.71270 0.37299 1 336 -6.69664 0.34640 1 337 -6.65072 0.27063 No gap Forces in eV/Ang: 0 O 0.00006 0.02293 -0.37199 1 O 0.00033 0.00732 0.51541 2 O -0.46021 -0.01106 -0.66231 3 O 0.46036 -0.01106 -0.66224 4 O -0.00040 -0.01956 0.01261 5 O 0.00008 -0.06548 0.33655 6 O -0.00208 0.04133 -0.08066 7 O 0.00163 0.04114 -0.08202 8 O -0.00186 0.01871 0.01818 9 O 0.00165 0.02925 0.05042 10 O 0.00641 -0.01634 -0.01096 11 O -0.00539 -0.01687 -0.01288 12 O 0.00003 -0.07567 -0.03358 13 O 0.03843 0.01016 0.00282 14 O -0.00007 0.02000 -0.33895 15 O 0.00044 -0.00343 0.53856 16 O -0.45795 0.00508 -0.64687 17 O 0.45810 0.00505 -0.64678 18 O -0.00131 -0.00682 -0.01029 19 O 0.00072 -0.07870 0.24080 20 O -0.07005 -0.00612 -0.01693 21 O 0.06961 -0.00593 -0.01786 22 O -0.00901 0.00663 0.02363 23 O 0.00035 -0.02739 -0.01534 24 O 0.02009 0.00473 -0.00108 25 O -0.02027 0.00890 0.00021 26 O 0.04712 0.02912 0.03367 27 O -0.04318 0.03069 0.03497 28 O 0.00023 -0.05708 -0.37182 29 O 0.00027 0.00237 0.54321 30 O -0.44573 0.00606 -0.66738 31 O 0.44572 0.00606 -0.66726 32 O -0.00187 -0.00306 0.00166 33 O -0.00020 0.08392 0.16691 34 O 0.01376 -0.03820 -0.06925 35 O -0.01413 -0.03805 -0.07077 36 O 0.00585 0.02319 -0.02722 37 O 0.00090 -0.02435 -0.00606 38 O -0.00402 -0.00939 -0.01211 39 O 0.00425 -0.01174 -0.01690 40 O 0.00097 0.04860 0.01829 41 O 0.02174 0.03358 0.00981 42 O -0.04610 0.02602 0.02933 43 O 0.00011 0.00242 1.48308 44 O 0.00006 -0.01187 1.41096 45 O 0.00010 0.00997 1.40710 46 Ru 0.00001 -0.00029 1.65192 47 Ru -0.00041 0.07780 -2.41512 48 Ru -0.00088 -0.01393 0.10418 49 Ru -0.00003 0.05439 -0.26201 50 Ru -0.00065 -0.02268 0.01865 51 Ru -0.00132 -0.00629 -0.00450 52 Ru 0.00320 0.01557 0.03717 53 Ru 0.00470 -0.00328 0.03094 54 Ru 0.00011 -0.00329 1.65552 55 Ru -0.00042 0.00638 -2.37732 56 Ru -0.00139 -0.13385 0.38115 57 Ru -0.00050 0.01343 -0.26306 58 Ru -0.00021 -0.00108 -0.04245 59 Ru -0.00007 -0.00431 -0.02408 60 Ru 0.00149 -0.05266 0.05049 61 Ru 0.00004 0.00292 1.65098 62 Ru -0.00031 -0.08594 -2.41770 63 Ru -0.00081 0.13480 0.39800 64 Ru 0.00011 -0.04237 -0.37262 65 Ru 0.00264 0.03290 0.02158 66 Ru -0.00152 -0.01734 -0.01076 67 O -0.01331 0.02210 0.01010 68 O -0.03886 0.00624 0.00699 69 Ti -0.00231 0.02910 0.01005 70 Ti 0.00138 -0.04475 0.01821 71 Ti 0.00240 -0.00039 0.12663 72 O 0.00269 -0.04259 0.01847 73 O -0.04539 0.00398 0.09815 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197081 0.000710 20.140252 ( 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 -0.001789 -0.019135 23.364161 ( 0.0000, 0.0000, 0.0000) 9 O 3.197242 0.003847 22.811951 ( 0.0000, 0.0000, 0.0000) 10 O 1.241619 1.543826 21.428944 ( 0.0000, 0.0000, 0.0000) 11 O 5.152194 1.543291 21.427424 ( 0.0000, 0.0000, 0.0000) 12 O 0.001106 0.075776 26.000785 ( 0.0000, 0.0000, 0.0000) 13 O 4.481992 1.511308 24.786067 ( 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 3.196793 3.104511 20.178875 ( 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 -0.005559 3.095700 23.426883 ( 0.0000, 0.0000, 0.0000) 23 O 3.197472 3.095870 22.582098 ( 0.0000, 0.0000, 0.0000) 24 O 1.226540 4.645420 21.424193 ( 0.0000, 0.0000, 0.0000) 25 O 5.166491 4.645820 21.421003 ( 0.0000, 0.0000, 0.0000) 26 O 4.524706 4.596256 24.889949 ( 0.0000, 0.0000, 0.0000) 27 O 1.868843 4.596739 24.882287 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196975 6.217658 20.180115 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002419 6.194139 23.363012 ( 0.0000, 0.0000, 0.0000) 37 O 3.197740 6.220519 22.568582 ( 0.0000, 0.0000, 0.0000) 38 O 1.242275 7.772932 21.427013 ( 0.0000, 0.0000, 0.0000) 39 O 5.152100 7.773811 21.426599 ( 0.0000, 0.0000, 0.0000) 40 O -0.001680 6.258998 25.914698 ( 0.0000, 0.0000, 0.0000) 41 O 4.433494 7.796907 24.765116 ( 0.0000, 0.0000, 0.0000) 42 O 1.960009 7.792875 24.757985 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000472 0.001328 21.414001 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196890 1.502037 21.483361 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194800 -0.028745 25.033336 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002786 1.450666 24.587437 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001297 3.090468 21.440392 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196658 4.658910 21.452167 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001554 4.809665 24.615625 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000963 6.202292 21.418598 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197130 7.824104 21.492077 ( 0.0000, 0.0000, 0.0000) 67 O 3.188116 0.019216 26.705137 ( 0.0000, 0.0000, 0.0000) 68 O 1.908311 1.512174 24.779442 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197771 6.226814 25.249062 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194592 3.082722 25.218127 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000151 7.878801 25.042434 ( 0.0000, 0.0000, 0.0000) 72 O 3.181726 2.981679 26.854436 ( 0.0000, 0.0000, 0.0000) 73 O 3.191802 6.315357 26.877152 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:54:37 -2.37 +inf -535.627216 3 1 iter: 2 16:55:32 -1.98 -2.35 -561.220488 3 1 iter: 3 16:56:26 -2.26 -1.42 -535.858335 4 1 iter: 4 16:57:21 -2.79 -2.28 -535.338758 3 1 iter: 5 16:58:15 -3.36 -3.24 -535.335142 3 1 iter: 6 16:59:10 -3.97 -3.33 -535.333449 3 1 iter: 7 17:00:05 -4.44 -3.36 -535.332954 3 1 iter: 8 17:00:59 -4.61 -3.41 -535.332991 3 1 iter: 9 17:01:54 -4.83 -3.34 -535.330430 2 1 iter: 10 17:02:49 -5.08 -3.60 -535.330210 2 1 iter: 11 17:03:44 -5.23 -3.72 -535.331532 2 1 iter: 12 17:04:38 -5.28 -3.46 -535.329610 2 1 iter: 13 17:05:33 -5.29 -3.85 -535.329567 3 1 iter: 14 17:06:27 -5.59 -3.80 -535.329274 3 1 iter: 15 17:07:22 -5.84 -3.86 -535.329283 2 1 iter: 16 17:08:17 -5.89 -4.08 -535.329184 1 1 iter: 17 17:09:12 -6.33 -3.81 -535.329147 2 1 iter: 18 17:10:06 -6.67 -4.25 -535.329080 2 1 iter: 19 17:11:01 -6.63 -4.27 -535.329128 2 1 iter: 20 17:11:56 -6.48 -4.36 -535.329160 2 1 iter: 21 17:12:50 -6.54 -4.49 -535.329269 2 1 iter: 22 17:13:45 -7.12 -4.27 -535.329145 2 1 iter: 23 17:14:39 -7.36 -4.65 -535.329199 2 1 iter: 24 17:15:34 -7.44 -4.50 -535.329175 2 1 Converged after 24 iterations. Dipole moment: (-55.891683, -52.308857, -0.662131) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.020400 Potential: -590.420469 External: +0.000000 XC: -395.820170 Entropy (-ST): -1.736057 Local: +24.759093 -------------------------- Free energy: -536.197204 Extrapolated: -535.329175 Dipole-layer corrected work functions: 5.685022, 7.693871 eV Fermi level: -6.68945 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79604 0.49588 0 335 -6.77338 0.46555 0 336 -6.66666 0.29552 0 337 -6.65196 0.27157 1 334 -6.76509 0.45372 1 335 -6.71473 0.37525 1 336 -6.69706 0.34601 1 337 -6.65135 0.27060 No gap Forces in eV/Ang: 0 O 0.00007 0.02153 -0.37239 1 O 0.00034 0.00878 0.51609 2 O -0.46023 -0.01087 -0.66241 3 O 0.46040 -0.01088 -0.66233 4 O -0.00055 -0.01268 0.00476 5 O 0.00037 -0.07060 0.34558 6 O -0.00272 0.03970 -0.07949 7 O 0.00226 0.03961 -0.08072 8 O -0.00147 0.00108 0.00634 9 O 0.00250 0.05397 0.05292 10 O -0.00265 -0.02073 -0.01085 11 O 0.00034 -0.02079 -0.01194 12 O 0.00091 -0.03882 -0.00447 13 O 0.01309 0.00960 0.01004 14 O -0.00007 0.02031 -0.33875 15 O 0.00038 -0.00269 0.53879 16 O -0.45808 0.00507 -0.64687 17 O 0.45824 0.00504 -0.64678 18 O -0.00254 -0.01642 -0.00693 19 O 0.00117 -0.08320 0.24086 20 O -0.06971 -0.00635 -0.01727 21 O 0.06923 -0.00630 -0.01817 22 O -0.00273 0.00370 0.01789 23 O 0.00049 -0.02568 -0.02466 24 O 0.01125 0.01638 -0.00498 25 O -0.01082 0.02063 -0.00047 26 O 0.01442 0.03412 0.02528 27 O -0.03078 0.04694 0.03349 28 O 0.00028 -0.05789 -0.37161 29 O 0.00033 0.00257 0.54272 30 O -0.44582 0.00582 -0.66736 31 O 0.44581 0.00583 -0.66722 32 O -0.00226 0.00201 -0.00614 33 O -0.00007 0.08069 0.16372 34 O 0.01303 -0.03900 -0.06874 35 O -0.01348 -0.03878 -0.07043 36 O 0.00453 0.03562 -0.02935 37 O 0.00094 -0.02417 0.00387 38 O -0.00668 -0.00867 -0.01292 39 O 0.00648 -0.01195 -0.01775 40 O 0.00172 0.00827 0.04763 41 O -0.02273 0.02906 -0.00798 42 O 0.00472 0.03796 -0.00415 43 O 0.00010 0.00258 1.48235 44 O 0.00007 -0.01102 1.41017 45 O 0.00011 0.00989 1.40637 46 Ru 0.00001 -0.00044 1.65077 47 Ru -0.00043 0.07778 -2.41495 48 Ru -0.00086 -0.01932 0.10847 49 Ru -0.00015 0.05555 -0.26052 50 Ru 0.00007 -0.01878 0.01936 51 Ru -0.00025 -0.02110 0.01602 52 Ru -0.00076 -0.00461 0.01445 53 Ru 0.00429 0.01239 0.02813 54 Ru 0.00013 -0.00255 1.65408 55 Ru -0.00046 0.00669 -2.37880 56 Ru -0.00113 -0.13533 0.37374 57 Ru -0.00067 0.01572 -0.26310 58 Ru -0.00045 -0.00021 -0.04309 59 Ru 0.00026 -0.00205 -0.01181 60 Ru 0.00260 -0.04842 0.07128 61 Ru 0.00004 0.00236 1.64955 62 Ru -0.00034 -0.08700 -2.41809 63 Ru -0.00101 0.13172 0.39660 64 Ru 0.00017 -0.04248 -0.36998 65 Ru 0.00231 0.01684 0.01216 66 Ru -0.00129 -0.01435 -0.01128 67 O -0.02761 0.03620 0.02659 68 O -0.01623 0.01595 0.00960 69 Ti -0.00448 0.05437 0.07633 70 Ti 0.00549 -0.04218 0.02100 71 Ti 0.00133 -0.10931 0.05728 72 O 0.01832 -0.05051 0.02658 73 O -0.03314 0.00106 0.10848 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196965 -0.003423 20.141918 ( 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 -0.002765 -0.017126 23.369498 ( 0.0000, 0.0000, 0.0000) 9 O 3.197332 -0.005765 22.814319 ( 0.0000, 0.0000, 0.0000) 10 O 1.241709 1.541889 21.430646 ( 0.0000, 0.0000, 0.0000) 11 O 5.151739 1.541079 21.428057 ( 0.0000, 0.0000, 0.0000) 12 O 0.001799 0.091831 26.009266 ( 0.0000, 0.0000, 0.0000) 13 O 4.484044 1.514755 24.782131 ( 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 3.196909 3.102863 20.177325 ( 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 -0.007371 3.107076 23.425284 ( 0.0000, 0.0000, 0.0000) 23 O 3.197568 3.093030 22.582785 ( 0.0000, 0.0000, 0.0000) 24 O 1.227534 4.642242 21.422388 ( 0.0000, 0.0000, 0.0000) 25 O 5.165008 4.643141 21.418096 ( 0.0000, 0.0000, 0.0000) 26 O 4.526947 4.594583 24.918863 ( 0.0000, 0.0000, 0.0000) 27 O 1.866242 4.594486 24.907661 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196688 6.214762 20.179243 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001636 6.181899 23.363159 ( 0.0000, 0.0000, 0.0000) 37 O 3.198110 6.214920 22.562447 ( 0.0000, 0.0000, 0.0000) 38 O 1.241148 7.767159 21.430343 ( 0.0000, 0.0000, 0.0000) 39 O 5.153215 7.768320 21.429471 ( 0.0000, 0.0000, 0.0000) 40 O -0.002367 6.271433 25.909562 ( 0.0000, 0.0000, 0.0000) 41 O 4.432258 7.798295 24.788163 ( 0.0000, 0.0000, 0.0000) 42 O 1.959968 7.793225 24.779484 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000581 -0.001451 21.415432 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196680 1.499042 21.482190 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194531 -0.025385 25.035215 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003244 1.463705 24.583131 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001696 3.088756 21.440109 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196470 4.654253 21.450610 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001869 4.816960 24.626567 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000959 6.198686 21.420845 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197097 7.819160 21.493226 ( 0.0000, 0.0000, 0.0000) 67 O 3.188606 0.038403 26.706623 ( 0.0000, 0.0000, 0.0000) 68 O 1.905432 1.514574 24.774321 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197510 6.222207 25.286940 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.193697 3.079211 25.234834 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000134 7.905641 25.052611 ( 0.0000, 0.0000, 0.0000) 72 O 3.177854 2.948964 26.869776 ( 0.0000, 0.0000, 0.0000) 73 O 3.185415 6.311685 26.916467 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:17:38 -1.59 +inf -535.730361 3 1 iter: 2 17:18:32 -1.76 -2.29 -567.649325 3 1 iter: 3 17:19:27 -2.08 -1.36 -536.266483 4 1 iter: 4 17:20:21 -2.45 -2.16 -535.369249 3 1 iter: 5 17:21:16 -3.17 -2.81 -535.352013 3 1 iter: 6 17:22:10 -3.68 -2.99 -535.346545 3 1 iter: 7 17:23:05 -4.08 -2.98 -535.340281 3 1 iter: 8 17:24:00 -3.97 -3.12 -535.356155 3 1 iter: 9 17:24:54 -4.21 -2.87 -535.358739 3 1 iter: 10 17:25:48 -4.17 -2.85 -535.340783 3 1 iter: 11 17:26:43 -4.42 -3.08 -535.342593 2 1 iter: 12 17:27:38 -4.52 -3.04 -535.334082 3 1 iter: 13 17:28:32 -4.57 -3.32 -535.332183 3 1 iter: 14 17:29:27 -4.82 -3.48 -535.331276 3 1 iter: 15 17:30:21 -5.14 -3.66 -535.330684 2 1 iter: 16 17:31:15 -5.37 -3.85 -535.330644 2 1 iter: 17 17:32:10 -5.75 -3.72 -535.332180 2 1 iter: 18 17:33:05 -5.77 -3.49 -535.330309 2 1 iter: 19 17:33:59 -5.86 -3.99 -535.330427 3 1 iter: 20 17:34:54 -6.01 -3.85 -535.330106 3 1 iter: 21 17:35:48 -6.26 -4.09 -535.330120 2 1 iter: 22 17:36:43 -6.48 -4.29 -535.330109 2 1 iter: 23 17:37:38 -6.38 -4.30 -535.330307 2 1 iter: 24 17:38:32 -6.82 -4.28 -535.330248 2 1 iter: 25 17:39:26 -6.85 -4.65 -535.330308 2 1 iter: 26 17:40:21 -7.43 -4.48 -535.330295 2 1 Converged after 26 iterations. Dipole moment: (-55.723723, -53.319615, -0.663573) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.248412 Potential: -589.777966 External: +0.000000 XC: -395.678223 Entropy (-ST): -1.732736 Local: +24.743850 -------------------------- Free energy: -536.196664 Extrapolated: -535.330295 Dipole-layer corrected work functions: 5.685183, 7.698407 eV Fermi level: -6.69179 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79987 0.49776 0 335 -6.77693 0.46723 0 336 -6.66858 0.29481 0 337 -6.65304 0.26954 1 334 -6.76762 0.45398 1 335 -6.71951 0.37924 1 336 -6.69871 0.34486 1 337 -6.65378 0.27072 No gap Forces in eV/Ang: 0 O 0.00010 0.01789 -0.37332 1 O 0.00036 0.01281 0.51748 2 O -0.45953 -0.01110 -0.66431 3 O 0.45975 -0.01113 -0.66425 4 O -0.00126 0.00060 -0.00559 5 O 0.00111 -0.08457 0.37009 6 O -0.00350 0.03527 -0.07735 7 O 0.00305 0.03540 -0.07835 8 O -0.00446 -0.03700 -0.00782 9 O 0.00200 0.12691 0.04116 10 O -0.01532 -0.02721 -0.00916 11 O 0.00591 -0.02657 -0.00868 12 O -0.00527 0.06982 0.08033 13 O -0.01745 0.02595 0.02802 14 O -0.00006 0.02029 -0.33758 15 O 0.00023 -0.00255 0.53899 16 O -0.45761 0.00473 -0.64880 17 O 0.45781 0.00471 -0.64869 18 O -0.00507 -0.04109 0.00101 19 O 0.00208 -0.09409 0.24121 20 O -0.06780 -0.00738 -0.01856 21 O 0.06722 -0.00768 -0.01953 22 O 0.03053 -0.05331 0.02674 23 O 0.00046 -0.02889 -0.04588 24 O -0.00331 0.03606 -0.01151 25 O 0.00333 0.03889 -0.00151 26 O -0.01436 0.04866 0.04402 27 O 0.01399 0.05020 0.03736 28 O 0.00041 -0.05904 -0.36942 29 O 0.00051 0.00462 0.54177 30 O -0.44545 0.00621 -0.66900 31 O 0.44544 0.00620 -0.66881 32 O -0.00317 0.01129 -0.02267 33 O 0.00023 0.07323 0.16161 34 O 0.01214 -0.04069 -0.06881 35 O -0.01281 -0.04028 -0.07101 36 O -0.01206 0.10909 -0.06370 37 O -0.00108 -0.00533 0.04736 38 O -0.01399 -0.00718 -0.01036 39 O 0.01140 -0.01630 -0.01617 40 O 0.00141 0.03864 0.11613 41 O -0.01868 -0.05399 -0.05298 42 O 0.05407 0.00742 0.00335 43 O 0.00010 0.00352 1.48363 44 O 0.00009 -0.01122 1.41239 45 O 0.00013 0.01155 1.40894 46 Ru 0.00001 -0.00029 1.64667 47 Ru -0.00047 0.07637 -2.41383 48 Ru -0.00083 -0.03282 0.11651 49 Ru -0.00046 0.05693 -0.25648 50 Ru 0.00076 -0.01196 0.02068 51 Ru 0.00164 -0.04506 0.05800 52 Ru -0.00835 -0.02396 0.02808 53 Ru 0.00217 0.00150 0.01624 54 Ru 0.00017 -0.00288 1.64901 55 Ru -0.00056 0.00673 -2.37878 56 Ru -0.00049 -0.14045 0.35664 57 Ru -0.00102 0.02097 -0.26192 58 Ru -0.00073 0.00294 -0.04666 59 Ru 0.00092 0.00746 0.01103 60 Ru -0.00140 -0.04242 0.08516 61 Ru 0.00005 0.00251 1.64425 62 Ru -0.00043 -0.08759 -2.41781 63 Ru -0.00160 0.12490 0.39217 64 Ru 0.00033 -0.04121 -0.36042 65 Ru 0.00165 -0.01224 -0.00931 66 Ru -0.00064 -0.01128 -0.01546 67 O -0.02031 0.00585 0.04874 68 O 0.01995 0.04526 0.02142 69 Ti -0.01011 0.14139 0.07665 70 Ti 0.00893 -0.05568 0.02688 71 Ti -0.00097 -0.23483 -0.12546 72 O 0.01083 0.01542 -0.01409 73 O 0.02594 -0.00095 -0.05662 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197002 -0.001772 20.141430 ( 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 -0.002383 -0.018416 23.367573 ( 0.0000, 0.0000, 0.0000) 9 O 3.197333 0.000124 22.814468 ( 0.0000, 0.0000, 0.0000) 10 O 1.241427 1.542204 21.429918 ( 0.0000, 0.0000, 0.0000) 11 O 5.152131 1.541512 21.427790 ( 0.0000, 0.0000, 0.0000) 12 O 0.001447 0.084537 26.005934 ( 0.0000, 0.0000, 0.0000) 13 O 4.483392 1.513234 24.784094 ( 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 3.196802 3.103195 20.177941 ( 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 -0.006436 3.101663 23.425970 ( 0.0000, 0.0000, 0.0000) 23 O 3.197531 3.093730 22.581997 ( 0.0000, 0.0000, 0.0000) 24 O 1.227299 4.644098 21.423053 ( 0.0000, 0.0000, 0.0000) 25 O 5.165462 4.644848 21.419365 ( 0.0000, 0.0000, 0.0000) 26 O 4.526133 4.596177 24.906838 ( 0.0000, 0.0000, 0.0000) 27 O 1.867161 4.596387 24.897187 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196764 6.216145 20.179648 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001981 6.188591 23.362523 ( 0.0000, 0.0000, 0.0000) 37 O 3.197945 6.217094 22.565535 ( 0.0000, 0.0000, 0.0000) 38 O 1.241728 7.769577 21.428188 ( 0.0000, 0.0000, 0.0000) 39 O 5.152621 7.770503 21.427409 ( 0.0000, 0.0000, 0.0000) 40 O -0.002025 6.266864 25.913011 ( 0.0000, 0.0000, 0.0000) 41 O 4.432908 7.797600 24.777644 ( 0.0000, 0.0000, 0.0000) 42 O 1.959928 7.793391 24.770241 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000541 -0.000720 21.415255 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196764 1.499912 21.483303 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194614 -0.027167 25.034839 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002964 1.457877 24.585508 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001531 3.089639 21.439352 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196561 4.656356 21.451153 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001711 4.813059 24.622993 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000913 6.200614 21.420009 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197086 7.821224 21.492727 ( 0.0000, 0.0000, 0.0000) 67 O 3.188031 0.030571 26.706560 ( 0.0000, 0.0000, 0.0000) 68 O 1.906459 1.513651 24.776815 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197515 6.225516 25.271034 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194187 3.079469 25.227952 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000118 7.892072 25.048162 ( 0.0000, 0.0000, 0.0000) 72 O 3.179747 2.963158 26.863220 ( 0.0000, 0.0000, 0.0000) 73 O 3.188063 6.313404 26.899689 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:42:24 -2.27 +inf -535.647924 3 1 iter: 2 17:43:19 -1.95 -2.34 -562.000786 4 1 iter: 3 17:44:14 -2.32 -1.41 -536.641579 3 1 iter: 4 17:45:08 -2.68 -2.08 -535.390852 4 1 iter: 5 17:46:03 -3.22 -2.75 -535.345621 3 1 iter: 6 17:46:57 -3.69 -3.10 -535.339703 3 1 iter: 7 17:47:52 -4.15 -3.28 -535.336099 3 1 iter: 8 17:48:46 -4.37 -3.47 -535.333952 3 1 iter: 9 17:49:41 -4.56 -3.53 -535.334577 3 1 iter: 10 17:50:35 -4.97 -3.42 -535.338120 3 1 iter: 11 17:51:30 -5.06 -3.29 -535.333447 3 1 iter: 12 17:52:25 -5.15 -3.88 -535.333403 3 1 iter: 13 17:53:19 -5.44 -3.92 -535.333941 3 1 iter: 14 17:54:14 -5.54 -3.71 -535.334304 3 1 iter: 15 17:55:08 -5.80 -3.62 -535.333452 2 1 iter: 16 17:56:03 -6.20 -3.97 -535.333391 2 1 iter: 17 17:56:57 -6.09 -4.00 -535.333117 2 1 iter: 18 17:57:52 -6.24 -4.26 -535.333141 2 1 iter: 19 17:58:46 -6.21 -4.12 -535.333245 2 1 iter: 20 17:59:40 -6.63 -4.13 -535.333290 2 1 iter: 21 18:00:35 -6.48 -4.26 -535.333251 2 1 iter: 22 18:01:30 -6.90 -4.30 -535.333306 2 1 iter: 23 18:02:25 -7.25 -4.49 -535.333340 2 1 iter: 24 18:03:19 -7.42 -4.81 -535.333350 2 1 Converged after 24 iterations. Dipole moment: (-55.808510, -52.999664, -0.662347) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.332500 Potential: -589.842081 External: +0.000000 XC: -395.704272 Entropy (-ST): -1.734064 Local: +24.747535 -------------------------- Free energy: -536.200382 Extrapolated: -535.333350 Dipole-layer corrected work functions: 5.685716, 7.695221 eV Fermi level: -6.69047 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79792 0.49697 0 335 -6.77500 0.46638 0 336 -6.66759 0.29537 0 337 -6.65185 0.26975 1 334 -6.76599 0.45354 1 335 -6.71720 0.37763 1 336 -6.69743 0.34494 1 337 -6.65192 0.26987 No gap Forces in eV/Ang: 0 O 0.00008 0.01970 -0.37294 1 O 0.00036 0.01019 0.51708 2 O -0.45999 -0.01128 -0.66370 3 O 0.46019 -0.01129 -0.66362 4 O -0.00088 -0.00284 -0.00627 5 O 0.00090 -0.08047 0.35899 6 O -0.00350 0.03694 -0.07891 7 O 0.00301 0.03695 -0.08002 8 O -0.00291 -0.02408 -0.01290 9 O 0.00256 0.07118 0.03879 10 O -0.00899 -0.01832 -0.00877 11 O 0.00298 -0.01780 -0.00946 12 O 0.00006 -0.00025 0.00717 13 O -0.01087 0.01998 0.02385 14 O -0.00007 0.01986 -0.33798 15 O 0.00034 -0.00256 0.53893 16 O -0.45795 0.00515 -0.64818 17 O 0.45813 0.00512 -0.64807 18 O -0.00380 -0.02824 -0.00183 19 O 0.00157 -0.08872 0.23967 20 O -0.06892 -0.00707 -0.01855 21 O 0.06832 -0.00722 -0.01956 22 O 0.01479 -0.02022 0.02149 23 O 0.00051 -0.01934 -0.03246 24 O 0.00076 0.02042 -0.01133 25 O 0.00025 0.02289 -0.00409 26 O -0.02871 0.03492 0.02528 27 O 0.01754 0.04297 0.02078 28 O 0.00034 -0.05809 -0.37050 29 O 0.00045 0.00404 0.54294 30 O -0.44587 0.00605 -0.66845 31 O 0.44586 0.00605 -0.66829 32 O -0.00286 0.00885 -0.01543 33 O 0.00035 0.07816 0.16225 34 O 0.01243 -0.03981 -0.06947 35 O -0.01303 -0.03945 -0.07145 36 O -0.00155 0.03821 -0.00802 37 O 0.00013 -0.01155 0.01843 38 O -0.00464 -0.00474 -0.00614 39 O 0.00456 -0.01035 -0.00963 40 O 0.00071 0.00966 0.08525 41 O -0.03373 -0.00053 -0.01376 42 O 0.05029 0.02397 -0.00161 43 O 0.00011 0.00244 1.48046 44 O 0.00008 -0.01141 1.40893 45 O 0.00012 0.01178 1.40523 46 Ru 0.00001 -0.00089 1.65245 47 Ru -0.00046 0.07717 -2.41906 48 Ru -0.00089 -0.02699 0.11325 49 Ru -0.00023 0.05415 -0.26032 50 Ru -0.00028 -0.00659 0.01430 51 Ru 0.00042 -0.03010 0.03096 52 Ru -0.00166 -0.00540 0.01641 53 Ru 0.00176 -0.00626 0.02356 54 Ru 0.00015 -0.00285 1.65520 55 Ru -0.00053 0.00670 -2.38305 56 Ru -0.00097 -0.13897 0.36330 57 Ru -0.00074 0.02039 -0.26592 58 Ru -0.00050 0.00157 -0.03224 59 Ru 0.00060 -0.00032 0.00140 60 Ru -0.00076 -0.02096 0.04421 61 Ru 0.00005 0.00302 1.65071 62 Ru -0.00041 -0.08737 -2.42338 63 Ru -0.00146 0.12968 0.39155 64 Ru 0.00025 -0.04207 -0.36531 65 Ru 0.00065 -0.01102 -0.00442 66 Ru -0.00021 -0.01009 -0.00953 67 O -0.01627 0.02528 0.02423 68 O 0.01054 0.03431 0.01811 69 Ti -0.00672 0.06963 0.06576 70 Ti 0.00652 -0.02526 0.01613 71 Ti -0.00178 -0.15120 -0.02604 72 O 0.03602 0.00150 0.00488 73 O 0.00211 0.00498 0.02106 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197004 -0.001650 20.141150 ( 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 -0.002319 -0.017613 23.366411 ( 0.0000, 0.0000, 0.0000) 9 O 3.197394 0.003729 22.814836 ( 0.0000, 0.0000, 0.0000) 10 O 1.241408 1.542306 21.428830 ( 0.0000, 0.0000, 0.0000) 11 O 5.152111 1.541656 21.426827 ( 0.0000, 0.0000, 0.0000) 12 O 0.001303 0.080076 26.004142 ( 0.0000, 0.0000, 0.0000) 13 O 4.483064 1.513023 24.785623 ( 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 3.196728 3.103105 20.177561 ( 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 -0.005849 3.098935 23.426235 ( 0.0000, 0.0000, 0.0000) 23 O 3.197524 3.093420 22.580985 ( 0.0000, 0.0000, 0.0000) 24 O 1.227263 4.645054 21.423219 ( 0.0000, 0.0000, 0.0000) 25 O 5.165622 4.645803 21.419889 ( 0.0000, 0.0000, 0.0000) 26 O 4.525149 4.598021 24.901641 ( 0.0000, 0.0000, 0.0000) 27 O 1.867985 4.598374 24.892545 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196726 6.216868 20.179530 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002002 6.191133 23.362958 ( 0.0000, 0.0000, 0.0000) 37 O 3.197897 6.217323 22.566266 ( 0.0000, 0.0000, 0.0000) 38 O 1.241872 7.770412 21.427534 ( 0.0000, 0.0000, 0.0000) 39 O 5.152497 7.771140 21.426704 ( 0.0000, 0.0000, 0.0000) 40 O -0.001893 6.263730 25.916875 ( 0.0000, 0.0000, 0.0000) 41 O 4.433337 7.798160 24.773280 ( 0.0000, 0.0000, 0.0000) 42 O 1.959925 7.794571 24.766692 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000554 -0.000242 21.415582 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196779 1.499902 21.483481 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194707 -0.027300 25.035102 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002773 1.454483 24.588066 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001479 3.090062 21.438513 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196613 4.656923 21.450775 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001673 4.809994 24.621783 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000862 6.201300 21.420143 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197081 7.821855 21.492441 ( 0.0000, 0.0000, 0.0000) 67 O 3.187730 0.026750 26.706900 ( 0.0000, 0.0000, 0.0000) 68 O 1.907021 1.513787 24.778617 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197366 6.228465 25.264298 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194475 3.079521 25.224528 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000155 7.882362 25.047274 ( 0.0000, 0.0000, 0.0000) 72 O 3.181430 2.969334 26.859878 ( 0.0000, 0.0000, 0.0000) 73 O 3.189000 6.314251 26.892699 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:05:23 -2.82 +inf -535.525736 3 1 iter: 2 18:06:18 -2.22 -2.46 -553.728559 3 1 iter: 3 18:07:13 -2.51 -1.50 -535.517290 4 1 iter: 4 18:08:08 -3.00 -2.52 -535.344058 3 1 iter: 5 18:09:02 -3.68 -3.20 -535.340031 3 1 iter: 6 18:09:57 -4.06 -3.45 -535.337312 3 1 iter: 7 18:10:51 -4.73 -3.62 -535.336246 3 1 iter: 8 18:11:45 -4.95 -3.64 -535.335004 3 1 iter: 9 18:12:40 -5.21 -3.84 -535.334631 2 1 iter: 10 18:13:35 -5.38 -3.90 -535.334624 2 1 iter: 11 18:14:29 -5.60 -3.99 -535.334686 3 1 iter: 12 18:15:24 -5.89 -3.86 -535.334375 2 1 iter: 13 18:16:18 -5.78 -3.92 -535.335351 2 1 iter: 14 18:17:13 -6.13 -3.65 -535.334581 2 1 iter: 15 18:18:08 -6.45 -4.01 -535.334527 2 1 iter: 16 18:19:02 -6.74 -4.06 -535.334481 2 1 iter: 17 18:19:56 -6.82 -4.23 -535.334458 2 1 iter: 18 18:20:51 -6.83 -4.39 -535.334383 2 1 iter: 19 18:21:45 -7.23 -4.40 -535.334453 2 1 iter: 20 18:22:40 -7.08 -4.49 -535.334411 2 1 iter: 21 18:23:34 -7.35 -4.51 -535.334408 2 1 iter: 22 18:24:29 -7.36 -4.77 -535.334415 2 1 iter: 23 18:25:24 -7.70 -4.80 -535.334429 2 1 Converged after 23 iterations. Dipole moment: (-55.856706, -52.973142, -0.662273) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.347401 Potential: -589.862672 External: +0.000000 XC: -395.702565 Entropy (-ST): -1.734726 Local: +24.750769 -------------------------- Free energy: -536.201792 Extrapolated: -535.334429 Dipole-layer corrected work functions: 5.685291, 7.694569 eV Fermi level: -6.68993 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79712 0.49664 0 335 -6.77453 0.46648 0 336 -6.66748 0.29607 0 337 -6.65156 0.27016 1 334 -6.76512 0.45306 1 335 -6.71595 0.37645 1 336 -6.69707 0.34523 1 337 -6.65132 0.26977 No gap Forces in eV/Ang: 0 O 0.00007 0.02068 -0.37205 1 O 0.00035 0.00998 0.51660 2 O -0.46014 -0.01108 -0.66282 3 O 0.46032 -0.01108 -0.66273 4 O -0.00073 -0.00312 -0.00526 5 O 0.00077 -0.07889 0.35590 6 O -0.00316 0.03726 -0.07912 7 O 0.00266 0.03719 -0.08038 8 O -0.00165 -0.01559 -0.00633 9 O 0.00177 0.02856 0.02840 10 O -0.00400 -0.01338 -0.00734 11 O 0.00113 -0.01302 -0.00732 12 O 0.00060 -0.04105 -0.02580 13 O -0.00318 0.01513 0.01873 14 O -0.00007 0.01964 -0.33827 15 O 0.00040 -0.00277 0.53768 16 O -0.45799 0.00487 -0.64737 17 O 0.45816 0.00483 -0.64725 18 O -0.00327 -0.02385 -0.00015 19 O 0.00109 -0.08513 0.23699 20 O -0.06935 -0.00720 -0.01788 21 O 0.06871 -0.00730 -0.01912 22 O 0.00351 -0.00434 0.02498 23 O 0.00054 -0.01581 -0.02451 24 O 0.00086 0.00829 -0.01080 25 O 0.00009 0.00957 -0.00603 26 O -0.01953 0.02905 0.02541 27 O 0.00059 0.03804 0.02482 28 O 0.00028 -0.05776 -0.37049 29 O 0.00047 0.00339 0.54340 30 O -0.44598 0.00615 -0.66770 31 O 0.44598 0.00614 -0.66755 32 O -0.00272 0.00425 -0.00711 33 O 0.00044 0.07980 0.16708 34 O 0.01320 -0.03945 -0.07005 35 O -0.01380 -0.03911 -0.07204 36 O 0.00066 0.01182 0.01473 37 O -0.00006 -0.00767 0.00929 38 O -0.00259 -0.00346 -0.00136 39 O 0.00234 -0.00774 -0.00419 40 O 0.00117 -0.01164 0.07594 41 O -0.03765 0.01239 -0.00457 42 O 0.03804 0.02651 -0.00634 43 O 0.00011 0.00286 1.48209 44 O 0.00008 -0.01179 1.41005 45 O 0.00012 0.01150 1.40679 46 Ru 0.00001 -0.00025 1.65196 47 Ru -0.00045 0.07812 -2.41667 48 Ru -0.00087 -0.02586 0.11209 49 Ru -0.00010 0.05141 -0.26048 50 Ru -0.00070 -0.00571 0.00837 51 Ru -0.00031 -0.02470 0.02252 52 Ru 0.00197 0.00643 0.01645 53 Ru 0.00074 -0.00973 0.01522 54 Ru 0.00013 -0.00318 1.65522 55 Ru -0.00054 0.00555 -2.38010 56 Ru -0.00120 -0.13937 0.36309 57 Ru -0.00053 0.02069 -0.26575 58 Ru 0.00005 -0.00331 -0.01618 59 Ru 0.00011 -0.00285 0.00196 60 Ru -0.00175 -0.01853 0.02250 61 Ru 0.00005 0.00262 1.65069 62 Ru -0.00041 -0.08690 -2.41989 63 Ru -0.00153 0.13255 0.39038 64 Ru 0.00024 -0.04195 -0.36374 65 Ru 0.00025 -0.00505 -0.00359 66 Ru 0.00009 -0.00179 -0.00281 67 O -0.02283 0.03937 0.01922 68 O 0.00239 0.02465 0.01610 69 Ti -0.00383 0.02579 0.05164 70 Ti 0.00643 -0.00028 0.00803 71 Ti -0.00128 -0.09036 0.01917 72 O 0.02581 -0.00485 0.01903 73 O -0.00257 0.01062 0.05101 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196969 -0.002657 20.140984 ( 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 -0.002494 -0.015599 23.365655 ( 0.0000, 0.0000, 0.0000) 9 O 3.197524 0.007118 22.815945 ( 0.0000, 0.0000, 0.0000) 10 O 1.241547 1.542059 21.427160 ( 0.0000, 0.0000, 0.0000) 11 O 5.151803 1.541406 21.425090 ( 0.0000, 0.0000, 0.0000) 12 O 0.001223 0.075872 26.002941 ( 0.0000, 0.0000, 0.0000) 13 O 4.483222 1.513982 24.787544 ( 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 3.196613 3.102313 20.176391 ( 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 -0.005345 3.097223 23.426802 ( 0.0000, 0.0000, 0.0000) 23 O 3.197544 3.091968 22.579237 ( 0.0000, 0.0000, 0.0000) 24 O 1.227408 4.645691 21.422968 ( 0.0000, 0.0000, 0.0000) 25 O 5.165561 4.646558 21.419965 ( 0.0000, 0.0000, 0.0000) 26 O 4.524156 4.600827 24.900768 ( 0.0000, 0.0000, 0.0000) 27 O 1.868395 4.601271 24.891679 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196557 6.217330 20.179039 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001848 6.192135 23.363949 ( 0.0000, 0.0000, 0.0000) 37 O 3.197904 6.216161 22.565802 ( 0.0000, 0.0000, 0.0000) 38 O 1.241676 7.770266 21.427675 ( 0.0000, 0.0000, 0.0000) 39 O 5.152710 7.770693 21.426612 ( 0.0000, 0.0000, 0.0000) 40 O -0.001846 6.261025 25.923186 ( 0.0000, 0.0000, 0.0000) 41 O 4.433496 7.799554 24.771943 ( 0.0000, 0.0000, 0.0000) 42 O 1.960095 7.796968 24.766400 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000615 -0.000055 21.416418 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196742 1.498896 21.483466 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194846 -0.026191 25.036278 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002580 1.451678 24.591212 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001490 3.090177 21.437190 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196648 4.656537 21.449679 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001746 4.806501 24.622164 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000774 6.201440 21.420870 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197074 7.821694 21.492283 ( 0.0000, 0.0000, 0.0000) 67 O 3.187123 0.025402 26.708070 ( 0.0000, 0.0000, 0.0000) 68 O 1.907077 1.515071 24.780729 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197024 6.232435 25.262876 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194790 3.079164 25.222850 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000230 7.872185 25.049031 ( 0.0000, 0.0000, 0.0000) 72 O 3.183267 2.971280 26.858222 ( 0.0000, 0.0000, 0.0000) 73 O 3.189030 6.314855 26.891293 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:27:27 -2.94 +inf -535.341365 2 1 iter: 2 18:28:22 -3.54 -3.26 -535.639239 3 1 iter: 3 18:29:17 -3.89 -2.37 -535.343185 3 1 iter: 4 18:30:12 -4.61 -3.17 -535.337560 3 1 iter: 5 18:31:07 -5.08 -3.64 -535.336859 3 1 iter: 6 18:32:02 -5.19 -3.73 -535.335957 3 1 iter: 7 18:32:56 -5.39 -3.90 -535.336202 2 1 iter: 8 18:33:50 -5.69 -3.98 -535.336059 2 1 iter: 9 18:34:45 -5.69 -4.03 -535.337869 2 1 iter: 10 18:35:39 -5.76 -3.38 -535.336237 2 1 iter: 11 18:36:34 -5.97 -3.97 -535.336263 3 1 iter: 12 18:37:28 -6.18 -3.97 -535.336068 3 1 iter: 13 18:38:23 -6.49 -4.26 -535.336066 2 1 iter: 14 18:39:18 -6.79 -4.39 -535.336100 2 1 iter: 15 18:40:12 -6.79 -4.33 -535.336020 2 1 iter: 16 18:41:07 -6.97 -3.98 -535.336077 2 1 iter: 17 18:42:02 -7.47 -4.54 -535.336081 2 1 Converged after 17 iterations. Dipole moment: (-55.887227, -53.177643, -0.662605) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.114119 Potential: -589.666838 External: +0.000000 XC: -395.665446 Entropy (-ST): -1.734871 Local: +24.749519 -------------------------- Free energy: -536.203517 Extrapolated: -535.336081 Dipole-layer corrected work functions: 5.684896, 7.695181 eV Fermi level: -6.69004 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79722 0.49663 0 335 -6.77481 0.46673 0 336 -6.66836 0.29735 0 337 -6.65169 0.27019 1 334 -6.76471 0.45230 1 335 -6.71529 0.37519 1 336 -6.69727 0.34538 1 337 -6.65113 0.26929 No gap Forces in eV/Ang: 0 O 0.00004 0.02091 -0.37180 1 O 0.00036 0.00980 0.51636 2 O -0.45998 -0.01105 -0.66226 3 O 0.46016 -0.01103 -0.66217 4 O -0.00068 0.00470 -0.00425 5 O 0.00067 -0.08112 0.35914 6 O -0.00252 0.03630 -0.07948 7 O 0.00201 0.03610 -0.08101 8 O 0.00049 -0.03382 0.01801 9 O 0.00069 -0.03792 0.00763 10 O 0.00006 -0.00686 0.00150 11 O 0.00189 -0.00498 0.00496 12 O -0.00034 -0.06100 -0.04224 13 O -0.00076 0.00542 0.00773 14 O -0.00007 0.01912 -0.33778 15 O 0.00048 -0.00270 0.53658 16 O -0.45782 0.00484 -0.64685 17 O 0.45798 0.00479 -0.64672 18 O -0.00209 -0.02040 0.01202 19 O 0.00036 -0.08090 0.22688 20 O -0.06959 -0.00745 -0.01707 21 O 0.06884 -0.00755 -0.01899 22 O -0.00579 -0.00626 0.02207 23 O 0.00067 -0.00169 -0.00923 24 O -0.00365 -0.00729 -0.00860 25 O 0.00424 -0.00935 -0.00694 26 O 0.00174 0.01973 0.03088 27 O -0.00925 0.01684 0.03642 28 O 0.00022 -0.05719 -0.37117 29 O 0.00056 0.00328 0.54396 30 O -0.44586 0.00612 -0.66713 31 O 0.44588 0.00612 -0.66698 32 O -0.00230 -0.00498 0.00242 33 O 0.00068 0.08000 0.17612 34 O 0.01481 -0.03955 -0.07197 35 O -0.01551 -0.03910 -0.07420 36 O 0.00004 -0.02371 0.04718 37 O -0.00125 0.01062 0.01077 38 O 0.00261 0.00264 0.00491 39 O -0.00360 0.00064 0.00381 40 O 0.00257 -0.04721 0.03755 41 O -0.02893 0.01653 -0.00255 42 O 0.01749 0.01970 -0.01413 43 O 0.00013 0.00283 1.48357 44 O 0.00010 -0.01186 1.41111 45 O 0.00013 0.01196 1.40830 46 Ru 0.00001 -0.00021 1.65115 47 Ru -0.00047 0.07910 -2.41542 48 Ru -0.00086 -0.02739 0.10940 49 Ru -0.00001 0.04855 -0.26313 50 Ru -0.00126 -0.00989 -0.00471 51 Ru -0.00125 -0.01730 0.00374 52 Ru 0.00746 0.02126 0.02258 53 Ru -0.00062 -0.01656 -0.00061 54 Ru 0.00011 -0.00324 1.65502 55 Ru -0.00059 0.00457 -2.37880 56 Ru -0.00132 -0.14091 0.35262 57 Ru -0.00034 0.02188 -0.26689 58 Ru -0.00025 -0.00434 0.01523 59 Ru -0.00017 -0.00866 0.00314 60 Ru -0.00689 0.00322 0.00693 61 Ru 0.00004 0.00247 1.65083 62 Ru -0.00045 -0.08693 -2.41840 63 Ru -0.00173 0.13472 0.38406 64 Ru 0.00026 -0.04206 -0.36155 65 Ru 0.00005 -0.00496 -0.00334 66 Ru 0.00019 0.01065 0.01799 67 O -0.02163 0.05131 0.01318 68 O 0.00153 0.00856 0.00605 69 Ti -0.00088 -0.02603 0.03875 70 Ti 0.00304 0.04477 0.00709 71 Ti -0.00100 -0.00385 0.02361 72 O 0.01105 -0.01665 0.03618 73 O -0.00235 0.02119 0.06901 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196889 -0.004441 20.141374 ( 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 -0.002932 -0.014965 23.367106 ( 0.0000, 0.0000, 0.0000) 9 O 3.197666 0.007191 22.818159 ( 0.0000, 0.0000, 0.0000) 10 O 1.241460 1.540916 21.426680 ( 0.0000, 0.0000, 0.0000) 11 O 5.151637 1.540215 21.424311 ( 0.0000, 0.0000, 0.0000) 12 O 0.001316 0.077262 26.004564 ( 0.0000, 0.0000, 0.0000) 13 O 4.483970 1.515860 24.788065 ( 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 3.196494 3.100627 20.175399 ( 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 -0.005367 3.098820 23.427135 ( 0.0000, 0.0000, 0.0000) 23 O 3.197599 3.089877 22.577818 ( 0.0000, 0.0000, 0.0000) 24 O 1.227771 4.645374 21.422031 ( 0.0000, 0.0000, 0.0000) 25 O 5.165120 4.646458 21.419037 ( 0.0000, 0.0000, 0.0000) 26 O 4.524156 4.602883 24.909759 ( 0.0000, 0.0000, 0.0000) 27 O 1.867917 4.603108 24.899595 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196292 6.216835 20.178440 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001607 6.189976 23.364900 ( 0.0000, 0.0000, 0.0000) 37 O 3.197986 6.213896 22.564367 ( 0.0000, 0.0000, 0.0000) 38 O 1.241298 7.768482 21.428451 ( 0.0000, 0.0000, 0.0000) 39 O 5.153063 7.768672 21.427029 ( 0.0000, 0.0000, 0.0000) 40 O -0.001958 6.263023 25.927341 ( 0.0000, 0.0000, 0.0000) 41 O 4.432860 7.800638 24.777445 ( 0.0000, 0.0000, 0.0000) 42 O 1.960778 7.798893 24.772536 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000710 -0.001173 21.417470 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196640 1.496738 21.483711 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194931 -0.024358 25.038275 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002572 1.453182 24.592027 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001626 3.089767 21.436047 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196621 4.654852 21.448612 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002018 4.806392 24.626246 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000698 6.200415 21.421778 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197055 7.820265 21.492833 ( 0.0000, 0.0000, 0.0000) 67 O 3.186432 0.031200 26.709822 ( 0.0000, 0.0000, 0.0000) 68 O 1.906280 1.517049 24.780957 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196619 6.234309 25.274057 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194838 3.077810 25.227126 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000297 7.872149 25.052665 ( 0.0000, 0.0000, 0.0000) 72 O 3.183656 2.963046 26.862071 ( 0.0000, 0.0000, 0.0000) 73 O 3.187392 6.314585 26.902292 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:44:06 -2.65 +inf -535.988118 3 1 iter: 2 18:45:00 -1.67 -2.19 -587.999798 32 1 iter: 3 18:45:55 -2.21 -1.26 -543.577064 3 1 iter: 4 18:46:50 -2.11 -1.68 -535.449198 4 1 iter: 5 18:47:44 -2.86 -2.65 -535.359864 3 1 iter: 6 18:48:39 -3.33 -3.02 -535.346582 2 1 iter: 7 18:49:33 -3.76 -3.39 -535.347255 3 1 iter: 8 18:50:28 -4.34 -3.27 -535.348004 3 1 iter: 9 18:51:22 -4.38 -3.24 -535.340777 3 1 iter: 10 18:52:17 -4.53 -3.61 -535.341477 3 1 iter: 11 18:53:12 -4.84 -3.45 -535.341891 2 1 iter: 12 18:54:06 -5.07 -3.38 -535.339579 3 1 iter: 13 18:55:01 -5.26 -3.64 -535.339347 3 1 iter: 14 18:55:55 -5.32 -3.81 -535.339313 3 1 iter: 15 18:56:50 -5.21 -3.79 -535.338644 3 1 iter: 16 18:57:44 -5.61 -4.12 -535.338603 2 1 iter: 17 18:58:39 -5.76 -4.05 -535.338533 2 1 iter: 18 18:59:33 -6.12 -4.18 -535.338397 2 1 iter: 19 19:00:27 -6.44 -4.17 -535.338437 2 1 iter: 20 19:01:22 -6.16 -4.21 -535.339151 2 1 iter: 21 19:02:16 -6.36 -3.79 -535.338404 2 1 iter: 22 19:03:10 -6.87 -4.41 -535.338452 2 1 iter: 23 19:04:05 -6.90 -4.55 -535.338540 2 1 iter: 24 19:05:00 -7.44 -4.52 -535.338502 2 1 Converged after 24 iterations. Dipole moment: (-55.854616, -53.622439, -0.662672) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.599801 Potential: -589.242027 External: +0.000000 XC: -395.573548 Entropy (-ST): -1.734248 Local: +24.744397 -------------------------- Free energy: -536.205626 Extrapolated: -535.338502 Dipole-layer corrected work functions: 5.685208, 7.695696 eV Fermi level: -6.69045 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79864 0.49790 0 335 -6.77524 0.46675 0 336 -6.66938 0.29834 0 337 -6.65112 0.26861 1 334 -6.76467 0.45164 1 335 -6.71689 0.37713 1 336 -6.69740 0.34491 1 337 -6.65084 0.26817 No gap Forces in eV/Ang: 0 O 0.00002 0.02027 -0.37019 1 O 0.00039 0.01054 0.51622 2 O -0.45966 -0.01105 -0.66310 3 O 0.45984 -0.01102 -0.66300 4 O -0.00086 0.00369 -0.00620 5 O 0.00085 -0.08698 0.36375 6 O -0.00224 0.03477 -0.07896 7 O 0.00168 0.03457 -0.08057 8 O 0.00002 -0.01362 -0.00434 9 O 0.00080 -0.03563 -0.00214 10 O -0.00224 -0.00401 0.00553 11 O 0.00492 -0.00092 0.01204 12 O -0.00043 -0.04469 -0.05205 13 O -0.01067 -0.00012 0.01528 14 O -0.00007 0.01913 -0.33735 15 O 0.00055 -0.00225 0.53452 16 O -0.45744 0.00484 -0.64772 17 O 0.45761 0.00479 -0.64756 18 O -0.00143 -0.01943 0.01174 19 O 0.00024 -0.08306 0.22799 20 O -0.06965 -0.00836 -0.01637 21 O 0.06873 -0.00856 -0.01854 22 O -0.00309 0.00802 0.02421 23 O 0.00046 -0.00371 0.00136 24 O -0.00738 -0.01217 -0.00884 25 O 0.00866 -0.01550 -0.00728 26 O 0.00030 0.02518 0.00812 27 O 0.00505 0.02616 0.01861 28 O 0.00018 -0.05786 -0.36982 29 O 0.00071 0.00354 0.54365 30 O -0.44564 0.00605 -0.66797 31 O 0.44568 0.00605 -0.66780 32 O -0.00286 -0.00340 0.00818 33 O 0.00110 0.07898 0.17909 34 O 0.01523 -0.04029 -0.07231 35 O -0.01605 -0.03976 -0.07484 36 O -0.00317 -0.00060 0.06138 37 O -0.00216 0.01873 0.02678 38 O 0.00501 0.00403 0.00836 39 O -0.00725 0.00093 0.00878 40 O 0.00276 -0.03313 0.03653 41 O -0.02056 -0.00532 -0.01619 42 O 0.01461 -0.00153 -0.01886 43 O 0.00014 0.00280 1.48035 44 O 0.00012 -0.01176 1.40749 45 O 0.00014 0.01284 1.40497 46 Ru 0.00001 -0.00041 1.65195 47 Ru -0.00051 0.07995 -2.41812 48 Ru -0.00094 -0.03336 0.11167 49 Ru 0.00013 0.04529 -0.26211 50 Ru -0.00103 0.00077 -0.00169 51 Ru -0.00125 -0.01870 0.01274 52 Ru 0.00404 0.01783 0.01329 53 Ru -0.00003 -0.02684 -0.00705 54 Ru 0.00011 -0.00303 1.65580 55 Ru -0.00068 0.00397 -2.38251 56 Ru -0.00171 -0.14515 0.34801 57 Ru -0.00002 0.02650 -0.26880 58 Ru 0.00182 -0.00972 0.02578 59 Ru -0.00117 -0.00094 0.01094 60 Ru -0.00359 0.00163 -0.01810 61 Ru 0.00005 0.00230 1.65171 62 Ru -0.00051 -0.08772 -2.42180 63 Ru -0.00238 0.13653 0.38035 64 Ru 0.00034 -0.04136 -0.35800 65 Ru -0.00194 -0.00669 -0.01154 66 Ru 0.00030 0.01036 0.00701 67 O -0.00723 0.02876 0.02526 68 O 0.01449 -0.00010 0.01239 69 Ti -0.00030 -0.03697 0.01914 70 Ti 0.00429 0.06355 0.01898 71 Ti -0.00106 0.00453 0.00011 72 O 0.01405 0.00716 0.02239 73 O 0.00808 0.03050 0.05654 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196809 -0.005697 20.141334 ( 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 -0.003251 -0.013835 23.367694 ( 0.0000, 0.0000, 0.0000) 9 O 3.197805 0.007195 22.819494 ( 0.0000, 0.0000, 0.0000) 10 O 1.241491 1.539994 21.425933 ( 0.0000, 0.0000, 0.0000) 11 O 5.151450 1.539335 21.423503 ( 0.0000, 0.0000, 0.0000) 12 O 0.001345 0.076545 26.004031 ( 0.0000, 0.0000, 0.0000) 13 O 4.484052 1.517407 24.788950 ( 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 3.196349 3.098887 20.174813 ( 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 -0.005262 3.099421 23.428473 ( 0.0000, 0.0000, 0.0000) 23 O 3.197650 3.088135 22.576376 ( 0.0000, 0.0000, 0.0000) 24 O 1.227934 4.645129 21.421138 ( 0.0000, 0.0000, 0.0000) 25 O 5.164950 4.646314 21.418267 ( 0.0000, 0.0000, 0.0000) 26 O 4.523791 4.605597 24.915273 ( 0.0000, 0.0000, 0.0000) 27 O 1.868010 4.605731 24.904610 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196027 6.216497 20.177916 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001539 6.188548 23.367032 ( 0.0000, 0.0000, 0.0000) 37 O 3.197992 6.212669 22.564013 ( 0.0000, 0.0000, 0.0000) 38 O 1.240962 7.767380 21.429354 ( 0.0000, 0.0000, 0.0000) 39 O 5.153336 7.767270 21.427657 ( 0.0000, 0.0000, 0.0000) 40 O -0.001981 6.263196 25.932228 ( 0.0000, 0.0000, 0.0000) 41 O 4.432181 7.801301 24.780206 ( 0.0000, 0.0000, 0.0000) 42 O 1.961526 7.800511 24.776006 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000801 -0.001712 21.418573 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196549 1.494683 21.484166 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195072 -0.022572 25.040297 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002517 1.453168 24.593457 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001670 3.089290 21.435235 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196588 4.653745 21.447904 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002274 4.804894 24.628905 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000674 6.199597 21.422654 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197044 7.819383 21.492900 ( 0.0000, 0.0000, 0.0000) 67 O 3.185780 0.034920 26.711942 ( 0.0000, 0.0000, 0.0000) 68 O 1.906301 1.518764 24.781591 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196266 6.235972 25.281369 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195043 3.078456 25.229970 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000381 7.869319 25.055149 ( 0.0000, 0.0000, 0.0000) 72 O 3.184623 2.958366 26.864522 ( 0.0000, 0.0000, 0.0000) 73 O 3.186585 6.315117 26.910069 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:07:04 -2.97 +inf -535.451971 3 1 iter: 2 19:07:59 -2.46 -2.58 -545.244984 3 1 iter: 3 19:08:54 -2.64 -1.63 -535.400971 3 1 iter: 4 19:09:48 -3.27 -2.79 -535.346211 3 1 iter: 5 19:10:43 -3.86 -3.28 -535.342141 3 1 iter: 6 19:11:38 -4.33 -3.60 -535.342044 3 1 iter: 7 19:12:32 -4.91 -3.71 -535.341747 3 1 iter: 8 19:13:27 -5.05 -3.71 -535.340801 3 1 iter: 9 19:14:21 -5.40 -3.84 -535.340504 2 1 iter: 10 19:15:16 -5.77 -4.01 -535.340662 2 1 iter: 11 19:16:10 -5.66 -3.89 -535.340324 2 1 iter: 12 19:17:05 -5.84 -3.72 -535.340094 3 1 iter: 13 19:18:00 -6.39 -4.12 -535.340068 2 1 iter: 14 19:18:55 -6.43 -4.28 -535.340059 2 1 iter: 15 19:19:50 -6.60 -4.03 -535.340053 2 1 iter: 16 19:20:44 -6.93 -4.61 -535.340037 2 1 iter: 17 19:21:39 -6.98 -4.44 -535.340118 2 1 iter: 18 19:22:33 -7.15 -4.77 -535.340132 2 1 iter: 19 19:23:28 -7.37 -4.88 -535.340135 2 1 iter: 20 19:24:22 -7.66 -4.94 -535.340160 2 1 Converged after 20 iterations. Dipole moment: (-55.832666, -53.940217, -0.663332) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.101474 Potential: -588.833545 External: +0.000000 XC: -395.481154 Entropy (-ST): -1.733555 Local: +24.739844 -------------------------- Free energy: -536.206937 Extrapolated: -535.340160 Dipole-layer corrected work functions: 5.685196, 7.697687 eV Fermi level: -6.69144 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.80050 0.49899 0 335 -6.77631 0.46685 0 336 -6.67096 0.29932 0 337 -6.65157 0.26774 1 334 -6.76537 0.45122 1 335 -6.71883 0.37870 1 336 -6.69840 0.34493 1 337 -6.65136 0.26741 No gap Forces in eV/Ang: 0 O 0.00002 0.01995 -0.37070 1 O 0.00042 0.01063 0.51703 2 O -0.45995 -0.01095 -0.66270 3 O 0.46013 -0.01092 -0.66257 4 O -0.00066 0.00312 -0.00388 5 O 0.00076 -0.09173 0.36837 6 O -0.00203 0.03390 -0.07955 7 O 0.00143 0.03364 -0.08138 8 O -0.00070 -0.01588 -0.00707 9 O 0.00083 -0.04208 -0.00601 10 O -0.00202 -0.00011 0.01390 11 O 0.00602 0.00385 0.02206 12 O -0.00116 -0.03731 -0.03451 13 O -0.00898 -0.00040 0.01727 14 O -0.00008 0.01890 -0.33841 15 O 0.00064 -0.00181 0.53436 16 O -0.45777 0.00481 -0.64729 17 O 0.45794 0.00474 -0.64711 18 O -0.00060 -0.01121 0.01297 19 O -0.00003 -0.08445 0.22642 20 O -0.07033 -0.00932 -0.01597 21 O 0.06923 -0.00958 -0.01862 22 O -0.00402 0.00794 0.01207 23 O 0.00022 -0.00055 0.00930 24 O -0.00997 -0.01698 -0.00431 25 O 0.01058 -0.02121 -0.00418 26 O 0.00492 0.01766 0.01784 27 O 0.00695 0.01727 0.03373 28 O 0.00014 -0.05843 -0.37066 29 O 0.00085 0.00365 0.54423 30 O -0.44601 0.00594 -0.66756 31 O 0.44606 0.00595 -0.66737 32 O -0.00322 -0.00532 0.01350 33 O 0.00136 0.07816 0.18514 34 O 0.01585 -0.04101 -0.07346 35 O -0.01681 -0.04037 -0.07634 36 O -0.00501 0.00582 0.04747 37 O -0.00272 0.01977 0.02065 38 O 0.00457 0.00333 0.01159 39 O -0.00839 0.00139 0.01206 40 O 0.00158 -0.03325 0.02280 41 O -0.00702 -0.00886 -0.01545 42 O -0.00284 -0.01696 -0.01738 43 O 0.00016 0.00289 1.48264 44 O 0.00015 -0.01154 1.40933 45 O 0.00015 0.01321 1.40715 46 Ru 0.00001 -0.00047 1.65144 47 Ru -0.00056 0.08089 -2.41687 48 Ru -0.00107 -0.03570 0.10934 49 Ru 0.00023 0.04237 -0.26048 50 Ru -0.00107 -0.00009 -0.01254 51 Ru -0.00067 -0.01030 0.00448 52 Ru 0.00267 0.00546 0.02025 53 Ru 0.00106 -0.02245 -0.01790 54 Ru 0.00010 -0.00280 1.65555 55 Ru -0.00077 0.00335 -2.38186 56 Ru -0.00203 -0.14891 0.34600 57 Ru 0.00022 0.02924 -0.26819 58 Ru 0.00233 -0.00993 0.03919 59 Ru -0.00122 0.00360 0.01555 60 Ru 0.00093 0.02229 -0.01668 61 Ru 0.00005 0.00196 1.65158 62 Ru -0.00056 -0.08821 -2.42068 63 Ru -0.00293 0.13723 0.37686 64 Ru 0.00043 -0.04039 -0.35398 65 Ru -0.00232 -0.00124 -0.00804 66 Ru -0.00045 0.00945 0.01406 67 O -0.00003 0.02264 0.02234 68 O 0.01615 -0.00273 0.01500 69 Ti -0.00009 -0.03720 0.02397 70 Ti 0.00121 0.07220 0.02109 71 Ti -0.00057 0.01219 -0.02018 72 O 0.01055 0.00280 0.02725 73 O 0.02219 0.03542 0.02369 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196623 -0.008248 20.141492 ( 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 -0.004004 -0.013782 23.369258 ( 0.0000, 0.0000, 0.0000) 9 O 3.198105 0.005713 22.823037 ( 0.0000, 0.0000, 0.0000) 10 O 1.241200 1.537766 21.425724 ( 0.0000, 0.0000, 0.0000) 11 O 5.151479 1.537271 21.423302 ( 0.0000, 0.0000, 0.0000) 12 O 0.001433 0.076780 26.003816 ( 0.0000, 0.0000, 0.0000) 13 O 4.484463 1.520764 24.790862 ( 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 3.196041 3.094880 20.174163 ( 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 -0.005284 3.102212 23.431052 ( 0.0000, 0.0000, 0.0000) 23 O 3.197762 3.084468 22.574085 ( 0.0000, 0.0000, 0.0000) 24 O 1.228067 4.643968 21.419083 ( 0.0000, 0.0000, 0.0000) 25 O 5.164754 4.645290 21.416356 ( 0.0000, 0.0000, 0.0000) 26 O 4.523758 4.610559 24.930622 ( 0.0000, 0.0000, 0.0000) 27 O 1.867903 4.610504 24.918995 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195390 6.215495 20.177373 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001542 6.186031 23.371419 ( 0.0000, 0.0000, 0.0000) 37 O 3.197958 6.210345 22.563791 ( 0.0000, 0.0000, 0.0000) 38 O 1.240459 7.764714 21.431255 ( 0.0000, 0.0000, 0.0000) 39 O 5.153587 7.763989 21.428988 ( 0.0000, 0.0000, 0.0000) 40 O -0.002044 6.265563 25.941289 ( 0.0000, 0.0000, 0.0000) 41 O 4.430188 7.801930 24.787678 ( 0.0000, 0.0000, 0.0000) 42 O 1.963409 7.802660 24.784754 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001009 -0.003488 21.420173 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196348 1.490026 21.485680 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195315 -0.019218 25.044900 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002439 1.454275 24.594089 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001732 3.087941 21.434772 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196469 4.651399 21.447212 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002720 4.804925 24.634916 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000699 6.197702 21.423624 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196996 7.817426 21.493796 ( 0.0000, 0.0000, 0.0000) 67 O 3.184480 0.045760 26.716710 ( 0.0000, 0.0000, 0.0000) 68 O 1.906176 1.522358 24.782754 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195546 6.237583 25.301253 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195366 3.080326 25.238624 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000547 7.868543 25.059689 ( 0.0000, 0.0000, 0.0000) 72 O 3.186265 2.945735 26.872146 ( 0.0000, 0.0000, 0.0000) 73 O 3.185154 6.316765 26.929913 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:26:26 -2.23 +inf -535.735251 3 1 iter: 2 19:27:21 -1.87 -2.31 -567.348904 3 1 iter: 3 19:28:16 -2.18 -1.36 -536.766358 3 1 iter: 4 19:29:10 -2.45 -2.07 -535.364850 3 1 iter: 5 19:30:05 -3.21 -3.01 -535.355434 3 1 iter: 6 19:31:00 -3.79 -3.19 -535.352387 3 1 iter: 7 19:31:55 -4.23 -3.20 -535.349727 3 1 iter: 8 19:32:50 -4.27 -3.28 -535.374562 3 1 iter: 9 19:33:44 -4.50 -2.85 -535.346189 2 1 iter: 10 19:34:39 -4.67 -3.38 -535.350434 3 1 iter: 11 19:35:33 -4.97 -3.18 -535.350477 2 1 iter: 12 19:36:28 -5.08 -3.16 -535.346911 3 1 iter: 13 19:37:23 -5.09 -3.31 -535.344156 3 1 iter: 14 19:38:17 -5.22 -3.58 -535.343909 3 1 iter: 15 19:39:12 -5.13 -3.63 -535.342940 2 1 iter: 16 19:40:07 -5.69 -4.00 -535.343027 2 1 iter: 17 19:41:02 -5.98 -4.07 -535.343195 2 1 iter: 18 19:41:56 -6.00 -3.82 -535.342666 2 1 iter: 19 19:42:51 -6.29 -3.95 -535.342683 2 1 iter: 20 19:43:45 -6.50 -4.04 -535.342561 2 1 iter: 21 19:44:40 -6.71 -4.35 -535.342543 2 1 iter: 22 19:45:35 -6.90 -4.50 -535.342569 2 1 iter: 23 19:46:29 -6.93 -4.54 -535.342648 2 1 iter: 24 19:47:24 -7.39 -4.39 -535.342590 2 1 iter: 25 19:48:18 -7.53 -4.68 -535.342636 2 1 Converged after 25 iterations. Dipole moment: (-55.759704, -54.467752, -0.665270) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +423.915800 Potential: -587.850191 External: +0.000000 XC: -395.268040 Entropy (-ST): -1.732328 Local: +24.725959 -------------------------- Free energy: -536.208800 Extrapolated: -535.342636 Dipole-layer corrected work functions: 5.684893, 7.703266 eV Fermi level: -6.69408 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.80532 0.50171 0 335 -6.77875 0.46659 0 336 -6.67491 0.30148 0 337 -6.65265 0.26525 1 334 -6.76753 0.45052 1 335 -6.72439 0.38347 1 336 -6.70094 0.34476 1 337 -6.65283 0.26555 No gap Forces in eV/Ang: 0 O 0.00001 0.01894 -0.36660 1 O 0.00053 0.01115 0.51785 2 O -0.46038 -0.01101 -0.66362 3 O 0.46058 -0.01096 -0.66346 4 O 0.00010 0.00045 0.00059 5 O 0.00042 -0.10137 0.37776 6 O -0.00136 0.03194 -0.08061 7 O 0.00067 0.03153 -0.08290 8 O 0.00014 -0.01159 -0.00750 9 O 0.00023 -0.04095 -0.01690 10 O -0.00099 0.01115 0.02707 11 O 0.00472 0.01443 0.03519 12 O -0.00218 -0.00762 -0.01137 13 O -0.00089 -0.00972 0.01653 14 O -0.00013 0.01845 -0.33450 15 O 0.00084 -0.00131 0.53367 16 O -0.45827 0.00473 -0.64830 17 O 0.45846 0.00465 -0.64807 18 O 0.00267 0.00133 0.01987 19 O -0.00031 -0.09077 0.22647 20 O -0.07176 -0.01145 -0.01405 21 O 0.07030 -0.01192 -0.01770 22 O -0.00004 0.00483 -0.00745 23 O -0.00054 0.01121 0.02242 24 O -0.01395 -0.01588 0.00982 25 O 0.01190 -0.02114 0.00710 26 O 0.00253 -0.00142 0.01506 27 O -0.00886 -0.00045 0.03390 28 O 0.00010 -0.06014 -0.36624 29 O 0.00120 0.00441 0.54469 30 O -0.44658 0.00598 -0.66856 31 O 0.44665 0.00600 -0.66832 32 O -0.00271 -0.00859 0.02228 33 O 0.00177 0.07545 0.19181 34 O 0.01697 -0.04275 -0.07474 35 O -0.01827 -0.04186 -0.07841 36 O -0.00815 0.02020 0.01424 37 O -0.00360 0.01711 0.00727 38 O 0.00036 0.00542 0.01384 39 O -0.00820 0.00901 0.01473 40 O 0.00088 -0.02932 0.00156 41 O 0.01739 -0.00700 -0.02571 42 O -0.04268 -0.03809 -0.04500 43 O 0.00019 0.00308 1.48075 44 O 0.00022 -0.01167 1.40688 45 O 0.00016 0.01463 1.40525 46 Ru 0.00002 -0.00064 1.65371 47 Ru -0.00067 0.08214 -2.41872 48 Ru -0.00142 -0.04059 0.10687 49 Ru 0.00040 0.03982 -0.25671 50 Ru -0.00100 -0.00218 -0.02453 51 Ru 0.00111 0.00653 -0.00847 52 Ru -0.00050 -0.02481 0.03601 53 Ru 0.00309 -0.02018 -0.02914 54 Ru 0.00010 -0.00292 1.65797 55 Ru -0.00100 0.00221 -2.38417 56 Ru -0.00271 -0.15769 0.34566 57 Ru 0.00066 0.03265 -0.26651 58 Ru 0.00221 -0.00622 0.04566 59 Ru -0.00096 0.00392 0.01552 60 Ru 0.00884 0.05824 0.00439 61 Ru 0.00008 0.00195 1.65421 62 Ru -0.00068 -0.08878 -2.42299 63 Ru -0.00427 0.13772 0.37337 64 Ru 0.00063 -0.03753 -0.34917 65 Ru -0.00255 0.00492 0.00334 66 Ru -0.00253 0.00325 0.02559 67 O 0.00298 0.02109 0.00703 68 O 0.01321 -0.01219 0.01657 69 Ti 0.00033 -0.00197 0.02247 70 Ti -0.00238 0.06349 0.02377 71 Ti -0.00055 -0.01960 -0.06075 72 O 0.00237 0.04141 0.00863 73 O 0.01340 0.05121 0.03230 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196544 -0.008983 20.141650 ( 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 -0.004279 -0.015592 23.369886 ( 0.0000, 0.0000, 0.0000) 9 O 3.198232 0.004563 22.824857 ( 0.0000, 0.0000, 0.0000) 10 O 1.240826 1.536836 21.426630 ( 0.0000, 0.0000, 0.0000) 11 O 5.151829 1.536484 21.424416 ( 0.0000, 0.0000, 0.0000) 12 O 0.001426 0.076627 26.003316 ( 0.0000, 0.0000, 0.0000) 13 O 4.484813 1.521839 24.792077 ( 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 3.195933 3.093007 20.174622 ( 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 -0.005311 3.103572 23.432153 ( 0.0000, 0.0000, 0.0000) 23 O 3.197799 3.083231 22.573683 ( 0.0000, 0.0000, 0.0000) 24 O 1.227860 4.643260 21.418334 ( 0.0000, 0.0000, 0.0000) 25 O 5.164907 4.644522 21.415657 ( 0.0000, 0.0000, 0.0000) 26 O 4.524028 4.612298 24.937568 ( 0.0000, 0.0000, 0.0000) 27 O 1.867471 4.612253 24.925943 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195071 6.215008 20.177785 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001736 6.186297 23.373363 ( 0.0000, 0.0000, 0.0000) 37 O 3.197859 6.210016 22.564536 ( 0.0000, 0.0000, 0.0000) 38 O 1.240479 7.763858 21.431790 ( 0.0000, 0.0000, 0.0000) 39 O 5.153310 7.762917 21.429319 ( 0.0000, 0.0000, 0.0000) 40 O -0.002000 6.266809 25.944842 ( 0.0000, 0.0000, 0.0000) 41 O 4.429180 7.801752 24.789998 ( 0.0000, 0.0000, 0.0000) 42 O 1.963938 7.802573 24.787184 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001112 -0.004588 21.420208 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196281 1.488085 21.486741 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195423 -0.018568 25.047335 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002366 1.454276 24.592951 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001705 3.087269 21.435516 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196395 4.650656 21.447556 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002770 4.806981 24.637183 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000771 6.197117 21.423449 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196932 7.816899 21.494852 ( 0.0000, 0.0000, 0.0000) 67 O 3.183759 0.051493 26.718839 ( 0.0000, 0.0000, 0.0000) 68 O 1.906137 1.523560 24.783609 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195275 6.237619 25.310148 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195506 3.081918 25.243091 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000620 7.869225 25.060222 ( 0.0000, 0.0000, 0.0000) 72 O 3.187035 2.941626 26.875835 ( 0.0000, 0.0000, 0.0000) 73 O 3.184869 6.318612 26.939051 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:50:22 -2.94 +inf -535.355058 3 1 iter: 2 19:51:17 -3.22 -3.05 -536.634948 3 1 iter: 3 19:52:12 -3.45 -2.06 -535.346806 3 1 iter: 4 19:53:07 -4.28 -3.48 -535.345348 2 1 iter: 5 19:54:02 -4.76 -3.70 -535.344497 3 1 iter: 6 19:54:56 -5.07 -3.70 -535.344405 3 1 iter: 7 19:55:51 -5.35 -3.81 -535.344516 3 1 iter: 8 19:56:45 -5.60 -3.87 -535.344112 2 1 iter: 9 19:57:40 -5.89 -4.00 -535.344241 2 1 iter: 10 19:58:34 -5.96 -4.00 -535.344133 2 1 iter: 11 19:59:29 -5.90 -4.12 -535.343998 3 1 iter: 12 20:00:24 -5.97 -3.95 -535.344031 3 1 iter: 13 20:01:18 -6.43 -4.13 -535.343999 2 1 iter: 14 20:02:13 -6.69 -4.50 -535.344001 2 1 iter: 15 20:03:07 -7.02 -4.12 -535.343995 2 1 iter: 16 20:04:02 -7.23 -4.39 -535.343974 2 1 iter: 17 20:04:56 -7.06 -4.49 -535.343958 2 1 iter: 18 20:05:51 -7.26 -4.42 -535.343981 2 1 iter: 19 20:06:45 -7.16 -4.51 -535.343993 2 1 iter: 20 20:07:40 -7.49 -4.71 -535.343970 2 1 Converged after 20 iterations. Dipole moment: (-55.727235, -54.491283, -0.665483) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +423.390635 Potential: -587.420740 External: +0.000000 XC: -395.168366 Entropy (-ST): -1.731816 Local: +24.720409 -------------------------- Free energy: -536.209878 Extrapolated: -535.343970 Dipole-layer corrected work functions: 5.685430, 7.704448 eV Fermi level: -6.69494 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.80697 0.50270 0 335 -6.77930 0.46614 0 336 -6.67635 0.30244 0 337 -6.65287 0.26424 1 334 -6.76843 0.45058 1 335 -6.72660 0.38566 1 336 -6.70184 0.34483 1 337 -6.65325 0.26485 No gap Forces in eV/Ang: 0 O 0.00002 0.01849 -0.37158 1 O 0.00058 0.01144 0.51917 2 O -0.46015 -0.01100 -0.66247 3 O 0.46036 -0.01095 -0.66229 4 O 0.00092 -0.00117 0.00523 5 O -0.00005 -0.10435 0.37990 6 O -0.00100 0.03139 -0.08193 7 O 0.00030 0.03093 -0.08454 8 O 0.00336 -0.00160 -0.01261 9 O -0.00055 -0.02801 -0.02275 10 O 0.00137 0.01562 0.02580 11 O -0.00096 0.01601 0.02842 12 O -0.00247 0.01078 0.00531 13 O -0.00291 -0.01069 0.00980 14 O -0.00018 0.01821 -0.33930 15 O 0.00090 -0.00113 0.53484 16 O -0.45816 0.00471 -0.64711 17 O 0.45838 0.00462 -0.64685 18 O 0.00479 0.01087 0.01649 19 O -0.00040 -0.09539 0.23205 20 O -0.07295 -0.01242 -0.01336 21 O 0.07132 -0.01313 -0.01761 22 O 0.00263 0.00610 -0.00815 23 O -0.00124 0.02160 0.03382 24 O -0.01058 -0.00785 0.02303 25 O 0.00690 -0.01188 0.01969 26 O -0.00792 -0.01607 -0.01612 27 O 0.00724 -0.01318 0.00514 28 O 0.00009 -0.06088 -0.37060 29 O 0.00137 0.00460 0.54586 30 O -0.44638 0.00597 -0.66749 31 O 0.44644 0.00599 -0.66724 32 O -0.00003 -0.00691 0.01921 33 O 0.00168 0.07469 0.18982 34 O 0.01703 -0.04377 -0.07506 35 O -0.01847 -0.04266 -0.07917 36 O -0.00567 0.01708 -0.02112 37 O -0.00325 0.00571 0.00314 38 O -0.00091 0.00778 0.01232 39 O -0.00564 0.01576 0.01360 40 O 0.00111 -0.01860 -0.02970 41 O 0.01511 -0.00975 -0.01837 42 O -0.03812 -0.03982 -0.04509 43 O 0.00022 0.00322 1.48140 44 O 0.00025 -0.01145 1.40711 45 O 0.00017 0.01481 1.40574 46 Ru 0.00003 -0.00072 1.65113 47 Ru -0.00073 0.08248 -2.42022 48 Ru -0.00152 -0.04220 0.10652 49 Ru 0.00039 0.04157 -0.25379 50 Ru -0.00137 -0.00065 -0.02099 51 Ru 0.00227 0.00951 -0.00941 52 Ru -0.00505 -0.03457 0.03212 53 Ru 0.00473 -0.01124 -0.02715 54 Ru 0.00009 -0.00288 1.65512 55 Ru -0.00110 0.00190 -2.38608 56 Ru -0.00284 -0.16127 0.35073 57 Ru 0.00072 0.03230 -0.26498 58 Ru 0.00150 -0.00353 0.04002 59 Ru -0.00040 0.00078 0.01852 60 Ru 0.00668 0.05679 0.02385 61 Ru 0.00009 0.00189 1.65153 62 Ru -0.00072 -0.08895 -2.42469 63 Ru -0.00471 0.13782 0.37682 64 Ru 0.00063 -0.03637 -0.34894 65 Ru -0.00259 0.00475 0.01721 66 Ru -0.00407 -0.00089 0.02406 67 O 0.00642 0.01056 0.00111 68 O 0.01195 -0.01192 0.01149 69 Ti 0.00160 0.01475 0.05873 70 Ti -0.00381 0.04926 0.00757 71 Ti -0.00101 -0.04920 -0.05766 72 O -0.00158 0.06723 0.00689 73 O 0.02681 0.04525 -0.00770 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196562 -0.007862 20.141621 ( 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 -0.004053 -0.019144 23.369318 ( 0.0000, 0.0000, 0.0000) 9 O 3.198202 0.002990 22.824635 ( 0.0000, 0.0000, 0.0000) 10 O 1.240472 1.537140 21.428649 ( 0.0000, 0.0000, 0.0000) 11 O 5.152401 1.536959 21.426930 ( 0.0000, 0.0000, 0.0000) 12 O 0.001301 0.075345 26.001546 ( 0.0000, 0.0000, 0.0000) 13 O 4.484693 1.520901 24.792804 ( 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 3.196004 3.092883 20.176467 ( 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 -0.005326 3.103466 23.432744 ( 0.0000, 0.0000, 0.0000) 23 O 3.197765 3.084463 22.575188 ( 0.0000, 0.0000, 0.0000) 24 O 1.227206 4.642833 21.418863 ( 0.0000, 0.0000, 0.0000) 25 O 5.165511 4.643780 21.416172 ( 0.0000, 0.0000, 0.0000) 26 O 4.524363 4.611363 24.936118 ( 0.0000, 0.0000, 0.0000) 27 O 1.867227 4.611570 24.925759 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195027 6.214910 20.179122 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002218 6.189056 23.373553 ( 0.0000, 0.0000, 0.0000) 37 O 3.197642 6.211947 22.566764 ( 0.0000, 0.0000, 0.0000) 38 O 1.240927 7.764873 21.431433 ( 0.0000, 0.0000, 0.0000) 39 O 5.152544 7.764099 21.429120 ( 0.0000, 0.0000, 0.0000) 40 O -0.001815 6.266368 25.943495 ( 0.0000, 0.0000, 0.0000) 41 O 4.428713 7.800497 24.786948 ( 0.0000, 0.0000, 0.0000) 42 O 1.963454 7.800083 24.783007 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001143 -0.004933 21.418724 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196350 1.488409 21.487563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195404 -0.020363 25.048284 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002252 1.452903 24.590141 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001553 3.087023 21.437867 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196353 4.651505 21.449266 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002502 4.810705 24.636110 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000935 6.197678 21.422395 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196821 7.817806 21.495992 ( 0.0000, 0.0000, 0.0000) 67 O 3.183549 0.052554 26.719013 ( 0.0000, 0.0000, 0.0000) 68 O 1.906674 1.522694 24.784285 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195436 6.235879 25.309588 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195526 3.084900 25.243663 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000637 7.870247 25.056616 ( 0.0000, 0.0000, 0.0000) 72 O 3.187264 2.946287 26.876255 ( 0.0000, 0.0000, 0.0000) 73 O 3.186359 6.321310 26.937931 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:09:44 -3.16 +inf -535.462920 3 1 iter: 2 20:10:38 -2.42 -2.57 -547.227750 3 1 iter: 3 20:11:33 -2.68 -1.57 -535.489564 4 1 iter: 4 20:12:27 -3.14 -2.57 -535.349961 3 1 iter: 5 20:13:22 -3.85 -3.35 -535.348329 3 1 iter: 6 20:14:17 -4.25 -3.57 -535.347256 3 1 iter: 7 20:15:12 -4.97 -3.63 -535.346458 3 1 iter: 8 20:16:06 -5.23 -3.73 -535.345396 2 1 iter: 9 20:17:00 -5.46 -3.78 -535.345278 2 1 iter: 10 20:17:55 -5.82 -4.03 -535.345114 2 1 iter: 11 20:18:50 -5.87 -4.05 -535.345068 2 1 iter: 12 20:19:44 -6.00 -4.19 -535.345060 2 1 iter: 13 20:20:38 -6.29 -4.34 -535.345001 2 1 iter: 14 20:21:33 -6.80 -4.49 -535.344968 2 1 iter: 15 20:22:27 -7.06 -4.31 -535.344998 2 1 iter: 16 20:23:22 -7.36 -4.58 -535.344998 2 1 iter: 17 20:24:16 -7.40 -4.70 -535.344983 2 1 iter: 18 20:25:11 -7.62 -4.79 -535.345001 2 1 Converged after 18 iterations. Dipole moment: (-55.728675, -54.024807, -0.665097) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +423.454662 Potential: -587.474635 External: +0.000000 XC: -395.176975 Entropy (-ST): -1.732402 Local: +24.718148 -------------------------- Free energy: -536.211202 Extrapolated: -535.345001 Dipole-layer corrected work functions: 5.684991, 7.702837 eV Fermi level: -6.69391 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.80594 0.50269 0 335 -6.77803 0.46581 0 336 -6.67515 0.30215 0 337 -6.65211 0.26466 1 334 -6.76783 0.45121 1 335 -6.72623 0.38672 1 336 -6.70120 0.34547 1 337 -6.65271 0.26562 No gap Forces in eV/Ang: 0 O 0.00005 0.01865 -0.37171 1 O 0.00059 0.01134 0.52073 2 O -0.46016 -0.01114 -0.66228 3 O 0.46039 -0.01109 -0.66211 4 O 0.00091 -0.00072 0.01169 5 O -0.00056 -0.10004 0.37270 6 O -0.00115 0.03279 -0.08173 7 O 0.00048 0.03240 -0.08434 8 O 0.00504 0.00561 -0.01233 9 O -0.00082 0.00588 -0.00814 10 O -0.00120 0.00634 0.01794 11 O -0.00404 0.00355 0.01046 12 O -0.00062 0.00409 0.01461 13 O 0.00177 -0.00590 0.00486 14 O -0.00023 0.01837 -0.33887 15 O 0.00085 -0.00128 0.53723 16 O -0.45827 0.00476 -0.64688 17 O 0.45851 0.00468 -0.64660 18 O 0.00435 0.01641 -0.00157 19 O -0.00005 -0.09913 0.24333 20 O -0.07381 -0.01242 -0.01179 21 O 0.07223 -0.01324 -0.01588 22 O 0.00528 0.00942 0.00019 23 O -0.00168 0.00195 0.01884 24 O -0.00269 0.00421 0.02781 25 O -0.00015 0.00454 0.02595 26 O -0.00326 0.00666 0.01125 27 O 0.00202 0.00596 0.02368 28 O 0.00013 -0.06149 -0.36971 29 O 0.00139 0.00460 0.54732 30 O -0.44629 0.00610 -0.66743 31 O 0.44633 0.00612 -0.66718 32 O 0.00202 -0.00326 0.01070 33 O 0.00118 0.07444 0.18620 34 O 0.01615 -0.04407 -0.07327 35 O -0.01754 -0.04295 -0.07733 36 O -0.00125 -0.00418 -0.04398 37 O -0.00196 -0.01242 -0.02850 38 O -0.00392 -0.00636 0.00573 39 O 0.00072 -0.00237 0.00552 40 O -0.00121 0.01023 -0.01185 41 O 0.01612 -0.00022 0.01475 42 O -0.01231 -0.01078 0.01108 43 O 0.00022 0.00326 1.48438 44 O 0.00024 -0.01148 1.41013 45 O 0.00016 0.01446 1.40850 46 Ru 0.00003 -0.00080 1.65189 47 Ru -0.00074 0.08159 -2.41647 48 Ru -0.00162 -0.03955 0.10854 49 Ru 0.00041 0.04636 -0.24926 50 Ru -0.00038 0.00989 -0.00730 51 Ru 0.00263 0.01723 -0.00159 52 Ru -0.01333 -0.03409 -0.00668 53 Ru 0.00442 0.00028 -0.00650 54 Ru 0.00009 -0.00310 1.65548 55 Ru -0.00110 0.00250 -2.38166 56 Ru -0.00281 -0.16124 0.36822 57 Ru 0.00065 0.02846 -0.25898 58 Ru -0.00045 0.00422 0.00708 59 Ru -0.00015 0.00362 0.01185 60 Ru 0.00158 0.01047 0.03451 61 Ru 0.00010 0.00227 1.65178 62 Ru -0.00071 -0.08847 -2.42104 63 Ru -0.00495 0.13675 0.39031 64 Ru 0.00062 -0.03717 -0.35245 65 Ru -0.00239 0.00949 0.02157 66 Ru -0.00465 -0.01308 0.00924 67 O 0.00328 0.00785 0.02692 68 O -0.00095 -0.00656 0.00533 69 Ti 0.00132 0.03448 0.02314 70 Ti -0.00180 0.00170 -0.01024 71 Ti -0.00053 -0.06027 -0.01152 72 O 0.00006 0.04360 0.02596 73 O 0.01870 0.04193 0.02448 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196526 -0.008226 20.141916 ( 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 -0.004095 -0.020898 23.369280 ( 0.0000, 0.0000, 0.0000) 9 O 3.198280 0.001851 22.825597 ( 0.0000, 0.0000, 0.0000) 10 O 1.240138 1.536732 21.430063 ( 0.0000, 0.0000, 0.0000) 11 O 5.152675 1.536655 21.428507 ( 0.0000, 0.0000, 0.0000) 12 O 0.001228 0.074410 26.000656 ( 0.0000, 0.0000, 0.0000) 13 O 4.484781 1.521314 24.794156 ( 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 3.196034 3.091737 20.177242 ( 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 -0.005203 3.104422 23.433702 ( 0.0000, 0.0000, 0.0000) 23 O 3.197750 3.083950 22.575641 ( 0.0000, 0.0000, 0.0000) 24 O 1.226783 4.642275 21.419037 ( 0.0000, 0.0000, 0.0000) 25 O 5.165824 4.643082 21.416362 ( 0.0000, 0.0000, 0.0000) 26 O 4.524318 4.612809 24.940529 ( 0.0000, 0.0000, 0.0000) 27 O 1.867173 4.613084 24.930856 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194803 6.214466 20.179990 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002517 6.189889 23.374469 ( 0.0000, 0.0000, 0.0000) 37 O 3.197460 6.211956 22.567413 ( 0.0000, 0.0000, 0.0000) 38 O 1.240974 7.764471 21.431967 ( 0.0000, 0.0000, 0.0000) 39 O 5.152146 7.763673 21.429533 ( 0.0000, 0.0000, 0.0000) 40 O -0.001734 6.266743 25.945990 ( 0.0000, 0.0000, 0.0000) 41 O 4.428201 7.800139 24.787813 ( 0.0000, 0.0000, 0.0000) 42 O 1.963328 7.799242 24.783516 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001253 -0.005622 21.418216 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196369 1.487279 21.488432 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195259 -0.020866 25.050565 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002050 1.452173 24.588859 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001493 3.086505 21.439314 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196287 4.651178 21.450176 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002454 4.813043 24.638362 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001080 6.197581 21.422579 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196643 7.817460 21.497325 ( 0.0000, 0.0000, 0.0000) 67 O 3.183020 0.056979 26.721175 ( 0.0000, 0.0000, 0.0000) 68 O 1.907008 1.523226 24.785405 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195285 6.236340 25.316493 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195616 3.087403 25.246657 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000723 7.868604 25.055787 ( 0.0000, 0.0000, 0.0000) 72 O 3.188083 2.945982 26.879349 ( 0.0000, 0.0000, 0.0000) 73 O 3.187108 6.324419 26.944318 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:27:15 -3.11 +inf -535.422974 3 1 iter: 2 20:28:10 -2.58 -2.64 -543.126077 3 1 iter: 3 20:29:05 -2.78 -1.68 -535.393176 4 1 iter: 4 20:30:00 -3.50 -2.80 -535.350868 3 1 iter: 5 20:30:54 -3.94 -3.32 -535.347538 3 1 iter: 6 20:31:49 -4.48 -3.63 -535.346576 3 1 iter: 7 20:32:44 -5.02 -3.90 -535.346680 2 1 iter: 8 20:33:38 -5.24 -3.82 -535.346006 3 1 iter: 9 20:34:32 -5.53 -4.01 -535.345867 2 1 iter: 10 20:35:27 -5.91 -4.15 -535.345966 2 1 iter: 11 20:36:21 -5.83 -4.03 -535.345773 3 1 iter: 12 20:37:16 -6.16 -4.10 -535.345670 3 1 iter: 13 20:38:10 -6.42 -4.04 -535.345706 2 1 iter: 14 20:39:06 -6.65 -4.47 -535.345671 2 1 iter: 15 20:40:00 -6.94 -4.23 -535.345683 2 1 iter: 16 20:40:55 -7.03 -4.68 -535.345681 2 1 iter: 17 20:41:50 -7.14 -4.40 -535.345714 2 1 iter: 18 20:42:44 -7.25 -4.83 -535.345712 2 1 iter: 19 20:43:38 -7.35 -4.92 -535.345728 2 1 iter: 20 20:44:33 -7.65 -5.01 -535.345724 2 1 Converged after 20 iterations. Dipole moment: (-55.717570, -53.910668, -0.665015) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +423.012674 Potential: -587.115733 External: +0.000000 XC: -395.093736 Entropy (-ST): -1.732591 Local: +24.717366 -------------------------- Free energy: -536.212020 Extrapolated: -535.345724 Dipole-layer corrected work functions: 5.685206, 7.702803 eV Fermi level: -6.69400 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.80667 0.50348 0 335 -6.77777 0.46531 0 336 -6.67569 0.30290 0 337 -6.65178 0.26399 1 334 -6.76798 0.45129 1 335 -6.72738 0.38845 1 336 -6.70143 0.34570 1 337 -6.65263 0.26534 No gap Forces in eV/Ang: 0 O 0.00004 0.01810 -0.37319 1 O 0.00061 0.01162 0.52220 2 O -0.45990 -0.01106 -0.66237 3 O 0.46014 -0.01102 -0.66220 4 O 0.00098 -0.00052 0.01504 5 O -0.00086 -0.10028 0.37397 6 O -0.00133 0.03260 -0.08183 7 O 0.00065 0.03226 -0.08448 8 O 0.00768 0.00653 -0.00553 9 O -0.00218 0.01289 -0.00449 10 O -0.00295 0.00783 0.01693 11 O -0.00373 0.00399 0.00448 12 O 0.00020 -0.00334 0.00409 13 O 0.00617 -0.00679 0.00057 14 O -0.00028 0.01847 -0.33910 15 O 0.00083 -0.00088 0.53878 16 O -0.45808 0.00484 -0.64698 17 O 0.45834 0.00477 -0.64669 18 O 0.00461 0.02006 -0.00455 19 O 0.00000 -0.10178 0.24805 20 O -0.07462 -0.01287 -0.01079 21 O 0.07295 -0.01392 -0.01510 22 O 0.00686 0.00640 0.00497 23 O -0.00179 0.00435 0.02101 24 O 0.00166 0.00914 0.03317 25 O -0.00395 0.01077 0.03205 26 O -0.00196 -0.00354 -0.00470 27 O 0.00818 -0.00238 0.01900 28 O 0.00013 -0.06170 -0.37043 29 O 0.00151 0.00461 0.54888 30 O -0.44601 0.00591 -0.66755 31 O 0.44604 0.00593 -0.66729 32 O 0.00470 -0.00327 0.00210 33 O 0.00096 0.07327 0.19190 34 O 0.01570 -0.04495 -0.07272 35 O -0.01717 -0.04370 -0.07694 36 O 0.00150 -0.01293 -0.03889 37 O -0.00203 -0.01692 -0.02494 38 O -0.00500 -0.00460 0.00206 39 O 0.00191 0.00012 0.00123 40 O -0.00089 0.00982 -0.01280 41 O 0.01091 -0.00054 0.02291 42 O -0.00308 -0.00569 0.02068 43 O 0.00023 0.00322 1.48280 44 O 0.00025 -0.01089 1.40857 45 O 0.00016 0.01430 1.40693 46 Ru 0.00004 -0.00101 1.65117 47 Ru -0.00076 0.08163 -2.41706 48 Ru -0.00167 -0.04047 0.11161 49 Ru 0.00052 0.05056 -0.24787 50 Ru -0.00018 0.00942 -0.00198 51 Ru 0.00153 0.02469 -0.00443 52 Ru -0.01017 -0.01758 -0.01132 53 Ru 0.00089 -0.00034 0.00783 54 Ru 0.00007 -0.00277 1.65444 55 Ru -0.00116 0.00256 -2.38295 56 Ru -0.00273 -0.16331 0.37250 57 Ru 0.00077 0.02627 -0.25637 58 Ru -0.00268 0.00995 -0.00015 59 Ru -0.00005 -0.00678 0.00377 60 Ru -0.00145 -0.01249 0.02659 61 Ru 0.00011 0.00206 1.65085 62 Ru -0.00074 -0.08875 -2.42206 63 Ru -0.00533 0.13561 0.39551 64 Ru 0.00075 -0.03833 -0.35405 65 Ru -0.00193 0.00287 0.01516 66 Ru -0.00400 -0.01143 0.00280 67 O 0.00783 -0.00909 0.01150 68 O -0.01079 -0.00734 0.00150 69 Ti 0.00453 0.04253 0.00895 70 Ti -0.00055 -0.01739 -0.00002 71 Ti -0.00042 -0.01627 0.00203 72 O -0.00160 0.05248 0.00833 73 O 0.03195 0.02432 0.04132 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196516 -0.008694 20.142464 ( 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 -0.004009 -0.021743 23.369283 ( 0.0000, 0.0000, 0.0000) 9 O 3.198297 0.001037 22.826203 ( 0.0000, 0.0000, 0.0000) 10 O 1.239850 1.536574 21.431402 ( 0.0000, 0.0000, 0.0000) 11 O 5.152776 1.536490 21.429686 ( 0.0000, 0.0000, 0.0000) 12 O 0.001193 0.074067 26.000299 ( 0.0000, 0.0000, 0.0000) 13 O 4.484957 1.521569 24.795085 ( 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 3.196153 3.091247 20.177620 ( 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 -0.005003 3.105516 23.434365 ( 0.0000, 0.0000, 0.0000) 23 O 3.197708 3.083568 22.576388 ( 0.0000, 0.0000, 0.0000) 24 O 1.226519 4.641955 21.419774 ( 0.0000, 0.0000, 0.0000) 25 O 5.165949 4.642704 21.417062 ( 0.0000, 0.0000, 0.0000) 26 O 4.524224 4.613817 24.944323 ( 0.0000, 0.0000, 0.0000) 27 O 1.867337 4.614149 24.935565 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194724 6.213991 20.180596 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002680 6.189869 23.374511 ( 0.0000, 0.0000, 0.0000) 37 O 3.197295 6.211426 22.567215 ( 0.0000, 0.0000, 0.0000) 38 O 1.240855 7.763925 21.432556 ( 0.0000, 0.0000, 0.0000) 39 O 5.151939 7.763213 21.429997 ( 0.0000, 0.0000, 0.0000) 40 O -0.001711 6.267351 25.947608 ( 0.0000, 0.0000, 0.0000) 41 O 4.428058 7.799925 24.789516 ( 0.0000, 0.0000, 0.0000) 42 O 1.963106 7.798565 24.784894 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001344 -0.006004 21.417862 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196401 1.486834 21.488870 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194973 -0.021342 25.052167 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001905 1.451921 24.588190 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001519 3.086274 21.440391 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196233 4.650597 21.450798 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002458 4.814476 24.640907 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001220 6.197412 21.423087 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196438 7.816845 21.498375 ( 0.0000, 0.0000, 0.0000) 67 O 3.182859 0.060384 26.722951 ( 0.0000, 0.0000, 0.0000) 68 O 1.907037 1.523524 24.786162 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195255 6.237524 25.322740 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195650 3.088867 25.249330 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000798 7.867616 25.055459 ( 0.0000, 0.0000, 0.0000) 72 O 3.188566 2.945956 26.882004 ( 0.0000, 0.0000, 0.0000) 73 O 3.188172 6.327015 26.950846 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:46:37 -3.24 +inf -535.399757 3 1 iter: 2 20:47:32 -2.76 -2.74 -540.521052 2 1 iter: 3 20:48:26 -2.95 -1.77 -535.367033 3 1 iter: 4 20:49:21 -3.63 -3.04 -535.349145 3 1 iter: 5 20:50:15 -4.20 -3.46 -535.346993 3 1 iter: 6 20:51:10 -4.65 -3.79 -535.347019 3 1 iter: 7 20:52:04 -5.27 -3.94 -535.347017 3 1 iter: 8 20:52:59 -5.41 -3.88 -535.346406 2 1 iter: 9 20:53:54 -5.70 -4.10 -535.346303 2 1 iter: 10 20:54:48 -6.03 -4.24 -535.346400 2 1 iter: 11 20:55:43 -6.00 -4.06 -535.346154 2 1 iter: 12 20:56:37 -6.11 -4.00 -535.346194 2 1 iter: 13 20:57:32 -6.63 -4.16 -535.346164 2 1 iter: 14 20:58:26 -6.73 -4.53 -535.346136 2 1 iter: 15 20:59:21 -7.00 -4.24 -535.346111 2 1 iter: 16 21:00:15 -7.01 -4.51 -535.346153 2 1 iter: 17 21:01:09 -7.24 -4.86 -535.346138 2 1 iter: 18 21:02:04 -7.30 -4.74 -535.346209 2 1 iter: 19 21:02:58 -7.43 -4.66 -535.346175 2 1 Converged after 19 iterations. Dipole moment: (-55.717882, -53.866039, -0.665346) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +422.623920 Potential: -586.801888 External: +0.000000 XC: -395.019428 Entropy (-ST): -1.732860 Local: +24.717651 -------------------------- Free energy: -536.212605 Extrapolated: -535.346175 Dipole-layer corrected work functions: 5.685239, 7.703842 eV Fermi level: -6.69454 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.80758 0.50394 0 335 -6.77821 0.46518 0 336 -6.67643 0.30323 0 337 -6.65202 0.26351 1 334 -6.76847 0.45123 1 335 -6.72859 0.38953 1 336 -6.70196 0.34570 1 337 -6.65309 0.26523 No gap Forces in eV/Ang: 0 O 0.00001 0.01793 -0.37383 1 O 0.00059 0.01221 0.52311 2 O -0.45995 -0.01108 -0.66242 3 O 0.46018 -0.01105 -0.66224 4 O 0.00067 0.00015 0.01576 5 O -0.00090 -0.10028 0.37466 6 O -0.00177 0.03202 -0.08157 7 O 0.00108 0.03180 -0.08416 8 O 0.00800 0.00736 -0.00223 9 O -0.00334 0.01868 -0.00071 10 O -0.00422 0.00806 0.01215 11 O -0.00178 0.00402 -0.00102 12 O 0.00112 -0.01116 -0.00479 13 O 0.00527 -0.00580 -0.00084 14 O -0.00029 0.01860 -0.33920 15 O 0.00075 -0.00078 0.53949 16 O -0.45816 0.00485 -0.64704 17 O 0.45842 0.00479 -0.64675 18 O 0.00349 0.02009 -0.00587 19 O -0.00006 -0.10298 0.25459 20 O -0.07484 -0.01301 -0.01061 21 O 0.07318 -0.01425 -0.01494 22 O 0.00768 0.00114 0.01379 23 O -0.00160 0.00595 0.01780 24 O 0.00504 0.00882 0.03083 25 O -0.00657 0.01070 0.03082 26 O -0.00179 -0.01044 -0.02281 27 O 0.01262 -0.00630 0.01726 28 O 0.00010 -0.06184 -0.37037 29 O 0.00154 0.00482 0.54996 30 O -0.44603 0.00590 -0.66760 31 O 0.44608 0.00591 -0.66733 32 O 0.00593 -0.00259 -0.00644 33 O 0.00066 0.07230 0.19728 34 O 0.01506 -0.04536 -0.07241 35 O -0.01652 -0.04404 -0.07666 36 O 0.00234 -0.01720 -0.01386 37 O -0.00191 -0.01594 -0.01709 38 O -0.00611 -0.00180 -0.00004 39 O 0.00248 0.00221 -0.00182 40 O -0.00109 0.01144 -0.00539 41 O 0.00118 -0.00661 0.02595 42 O 0.00423 -0.00794 0.02515 43 O 0.00023 0.00332 1.48222 44 O 0.00025 -0.01074 1.40816 45 O 0.00016 0.01444 1.40658 46 Ru 0.00003 -0.00105 1.65163 47 Ru -0.00074 0.08136 -2.41694 48 Ru -0.00161 -0.04249 0.11684 49 Ru 0.00064 0.05282 -0.24666 50 Ru -0.00050 0.00949 0.00434 51 Ru -0.00067 0.02253 0.00028 52 Ru -0.00438 0.00353 -0.00673 53 Ru -0.00324 0.00075 0.01554 54 Ru 0.00006 -0.00276 1.65477 55 Ru -0.00115 0.00252 -2.38308 56 Ru -0.00249 -0.16425 0.37433 57 Ru 0.00093 0.02548 -0.25435 58 Ru -0.00332 0.01285 -0.00473 59 Ru -0.00030 -0.00738 0.00027 60 Ru 0.00020 -0.02818 0.00178 61 Ru 0.00010 0.00204 1.65103 62 Ru -0.00076 -0.08876 -2.42216 63 Ru -0.00543 0.13459 0.40017 64 Ru 0.00089 -0.03965 -0.35423 65 Ru -0.00173 -0.00238 0.00549 66 Ru -0.00213 -0.00692 -0.00756 67 O 0.01014 -0.02313 -0.00322 68 O -0.01323 -0.00665 0.00109 69 Ti 0.00608 0.03884 0.02559 70 Ti 0.00079 -0.02654 -0.00130 71 Ti -0.00129 0.01893 0.01028 72 O -0.00107 0.04973 0.00572 73 O 0.02683 0.00431 0.01213 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196531 -0.009116 20.143100 ( 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 -0.003801 -0.021175 23.369174 ( 0.0000, 0.0000, 0.0000) 9 O 3.198228 0.000985 22.826159 ( 0.0000, 0.0000, 0.0000) 10 O 1.239740 1.536798 21.432110 ( 0.0000, 0.0000, 0.0000) 11 O 5.152625 1.536588 21.429942 ( 0.0000, 0.0000, 0.0000) 12 O 0.001212 0.074043 26.000426 ( 0.0000, 0.0000, 0.0000) 13 O 4.485144 1.521655 24.795401 ( 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 3.196322 3.091662 20.177415 ( 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 -0.004730 3.106191 23.434816 ( 0.0000, 0.0000, 0.0000) 23 O 3.197646 3.083456 22.577145 ( 0.0000, 0.0000, 0.0000) 24 O 1.226525 4.641975 21.420936 ( 0.0000, 0.0000, 0.0000) 25 O 5.165823 4.642766 21.418161 ( 0.0000, 0.0000, 0.0000) 26 O 4.524080 4.614105 24.945797 ( 0.0000, 0.0000, 0.0000) 27 O 1.867711 4.614503 24.938246 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194833 6.213653 20.180650 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002663 6.188895 23.373938 ( 0.0000, 0.0000, 0.0000) 37 O 3.197192 6.210505 22.566151 ( 0.0000, 0.0000, 0.0000) 38 O 1.240532 7.763456 21.433103 ( 0.0000, 0.0000, 0.0000) 39 O 5.152040 7.762909 21.430438 ( 0.0000, 0.0000, 0.0000) 40 O -0.001766 6.267781 25.948137 ( 0.0000, 0.0000, 0.0000) 41 O 4.428311 7.799872 24.791402 ( 0.0000, 0.0000, 0.0000) 42 O 1.962831 7.798228 24.786624 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001396 -0.005789 21.417855 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196415 1.487253 21.488765 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194662 -0.021464 25.052693 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001888 1.452038 24.588506 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001620 3.086461 21.440711 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196204 4.650049 21.450927 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002449 4.814246 24.642477 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001321 6.197230 21.423818 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196278 7.816170 21.498631 ( 0.0000, 0.0000, 0.0000) 67 O 3.183141 0.061242 26.723758 ( 0.0000, 0.0000, 0.0000) 68 O 1.906762 1.523557 24.786461 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.195366 6.239329 25.326453 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195636 3.088888 25.250374 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000862 7.867016 25.055809 ( 0.0000, 0.0000, 0.0000) 72 O 3.188656 2.946638 26.883402 ( 0.0000, 0.0000, 0.0000) 73 O 3.189141 6.328253 26.954475 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:05:02 -3.72 +inf -535.346927 3 1 iter: 2 21:05:57 -4.39 -3.56 -535.349763 3 1 iter: 3 21:06:52 -4.90 -3.34 -535.349428 3 1 iter: 4 21:07:47 -5.39 -3.33 -535.348006 2 1 iter: 5 21:08:42 -5.85 -3.56 -535.346658 3 1 iter: 6 21:09:36 -6.07 -4.06 -535.346602 2 1 iter: 7 21:10:31 -6.18 -4.26 -535.346684 2 1 iter: 8 21:11:25 -6.43 -4.08 -535.346595 2 1 iter: 9 21:12:20 -6.43 -4.42 -535.346599 2 1 iter: 10 21:13:15 -6.43 -4.61 -535.346583 2 1 iter: 11 21:14:09 -7.00 -4.51 -535.346563 2 1 iter: 12 21:15:04 -7.31 -4.56 -535.346578 2 1 iter: 13 21:15:58 -7.46 -4.59 -535.346617 2 1 Converged after 13 iterations. Dipole moment: (-55.733120, -53.928798, -0.666372) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +422.522815 Potential: -586.727491 External: +0.000000 XC: -394.995211 Entropy (-ST): -1.732975 Local: +24.719757 -------------------------- Free energy: -536.213104 Extrapolated: -535.346617 Dipole-layer corrected work functions: 5.684382, 7.706098 eV Fermi level: -6.69524 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.80790 0.50347 0 335 -6.77939 0.46585 0 336 -6.67699 0.30300 0 337 -6.65302 0.26399 1 334 -6.76898 0.45096 1 335 -6.72880 0.38876 1 336 -6.70280 0.34592 1 337 -6.65422 0.26591 No gap Forces in eV/Ang: 0 O -0.00004 0.01809 -0.37316 1 O 0.00054 0.01322 0.52352 2 O -0.45944 -0.01101 -0.66182 3 O 0.45967 -0.01099 -0.66165 4 O -0.00019 0.00018 0.01415 5 O -0.00040 -0.09937 0.37781 6 O -0.00223 0.03125 -0.07945 7 O 0.00148 0.03116 -0.08168 8 O 0.00616 0.00501 0.00410 9 O -0.00381 0.01355 0.00165 10 O -0.00461 0.00870 0.00777 11 O -0.00096 0.00567 -0.00311 12 O 0.00154 -0.00978 -0.00725 13 O 0.00390 -0.00500 0.00159 14 O -0.00026 0.01863 -0.33850 15 O 0.00063 -0.00113 0.53959 16 O -0.45767 0.00453 -0.64649 17 O 0.45791 0.00449 -0.64622 18 O 0.00178 0.01723 -0.00110 19 O -0.00010 -0.10070 0.25881 20 O -0.07402 -0.01284 -0.01017 21 O 0.07242 -0.01416 -0.01417 22 O 0.00734 -0.00424 0.01843 23 O -0.00121 0.00884 0.01250 24 O 0.00373 0.00293 0.02303 25 O -0.00537 0.00374 0.02438 26 O 0.00366 -0.01330 -0.02196 27 O 0.00461 -0.00870 0.02135 28 O 0.00005 -0.06159 -0.36923 29 O 0.00145 0.00485 0.55068 30 O -0.44553 0.00614 -0.66701 31 O 0.44561 0.00614 -0.66675 32 O 0.00504 -0.00295 -0.01098 33 O 0.00049 0.07002 0.20276 34 O 0.01486 -0.04504 -0.07112 35 O -0.01628 -0.04377 -0.07512 36 O 0.00165 -0.01319 0.01828 37 O -0.00172 -0.00805 -0.00688 38 O -0.00716 0.00108 0.00100 39 O 0.00264 0.00398 -0.00173 40 O -0.00147 0.00224 0.00174 41 O -0.00785 -0.01215 0.02215 42 O 0.00612 -0.01407 0.02144 43 O 0.00021 0.00417 1.48560 44 O 0.00024 -0.01127 1.41184 45 O 0.00016 0.01434 1.41060 46 Ru 0.00002 -0.00042 1.65116 47 Ru -0.00069 0.08107 -2.41204 48 Ru -0.00152 -0.04405 0.12454 49 Ru 0.00085 0.05330 -0.24481 50 Ru -0.00108 0.00385 0.00729 51 Ru -0.00304 0.01184 0.00750 52 Ru 0.00300 0.01886 0.00342 53 Ru -0.00613 -0.00180 0.01221 54 Ru 0.00004 -0.00308 1.65452 55 Ru -0.00108 0.00195 -2.37761 56 Ru -0.00217 -0.16351 0.37282 57 Ru 0.00118 0.02564 -0.25139 58 Ru -0.00249 0.00915 0.00196 59 Ru -0.00073 -0.00356 0.00536 60 Ru 0.00485 -0.01871 -0.01713 61 Ru 0.00008 0.00171 1.65067 62 Ru -0.00077 -0.08816 -2.41611 63 Ru -0.00519 0.13324 0.40251 64 Ru 0.00114 -0.04079 -0.35115 65 Ru -0.00115 -0.00315 -0.00572 66 Ru 0.00010 0.00383 -0.00660 67 O 0.00970 -0.02029 -0.01274 68 O -0.01156 -0.00645 0.00559 69 Ti 0.00492 0.01787 0.02290 70 Ti 0.00147 -0.02005 0.00689 71 Ti -0.00159 0.03903 0.00521 72 O -0.00018 0.04653 -0.00059 73 O 0.01789 0.00361 0.00900 Writing to Ti-ABD3-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.967 3.966 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 467.889 467.889 1.1% | Hamiltonian: 18.579 0.005 0.0% | Atomic: 2.428 0.028 0.0% | XC Correction: 2.401 2.401 0.0% | Calculate atomic Hamiltonians: 0.289 0.289 0.0% | Communicate: 7.849 7.849 0.0% | Hartree integrate/restrict: 0.156 0.156 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.957 1.841 0.0% | Communicate bwd 0: 0.569 0.569 0.0% | Communicate bwd 1: 0.647 0.647 0.0% | Communicate fwd 0: 0.550 0.550 0.0% | Communicate fwd 1: 0.658 0.658 0.0% | fft: 0.312 0.312 0.0% | fft2: 0.379 0.379 0.0% | XC 3D grid: 2.876 2.876 0.0% | vbar: 0.018 0.018 0.0% | LCAO initialization: 47.814 4.401 0.0% | LCAO eigensolver: 22.665 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.445 6.445 0.0% | Orbital Layouts: 16.129 16.129 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.069 0.069 0.0% | LCAO to grid: 17.377 17.377 0.0% | Set positions (LCAO WFS): 3.371 2.684 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.343 0.343 0.0% | mktci: 0.337 0.337 0.0% | Redistribute: 0.045 0.045 0.0% | SCF-cycle: 40998.819 1.768 0.0% | Davidson: 40306.944 6947.063 16.1% |-----| Apply hamiltonian: 1015.801 1015.801 2.4% || Subspace diag: 5825.443 0.448 0.0% | calc_h_matrix: 2359.126 1528.596 3.5% || Apply hamiltonian: 830.530 830.530 1.9% || diagonalize: 359.248 359.248 0.8% | rotate_psi: 3106.620 3106.620 7.2% |--| calc. matrices: 16489.450 11282.082 26.2% |---------| Apply hamiltonian: 5207.368 5207.368 12.1% |----| diagonalize: 3847.123 3847.123 8.9% |---| rotate_psi: 6182.064 6182.064 14.4% |-----| Density: 90.351 0.023 0.0% | Atomic density matrices: 10.247 10.247 0.0% | Mix: 3.404 3.404 0.0% | Multipole moments: 0.827 0.827 0.0% | Pseudo density: 75.851 75.835 0.2% | Symmetrize density: 0.016 0.016 0.0% | Hamiltonian: 415.640 0.101 0.0% | Atomic: 54.259 0.650 0.0% | XC Correction: 53.609 53.609 0.1% | Calculate atomic Hamiltonians: 6.560 6.560 0.0% | Communicate: 175.196 175.196 0.4% | Hartree integrate/restrict: 3.471 3.471 0.0% | Poisson: 110.572 41.394 0.1% | Communicate bwd 0: 12.824 12.824 0.0% | Communicate bwd 1: 14.073 14.073 0.0% | Communicate fwd 0: 12.170 12.170 0.0% | Communicate fwd 1: 14.580 14.580 0.0% | fft: 7.233 7.233 0.0% | fft2: 8.296 8.296 0.0% | XC 3D grid: 65.083 65.083 0.2% | vbar: 0.398 0.398 0.0% | Orthonormalize: 184.117 0.038 0.0% | calc_s_matrix: 32.301 32.301 0.1% | inverse-cholesky: 83.582 83.582 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 68.191 68.191 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1525.402 1525.402 3.5% || ------------------------------------------------------------------- Total: 43062.517 100.0% Memory usage: 501.84 MiB Date: Tue Aug 22 21:16:14 2023