___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node418.cluster Date: Wed Nov 24 19:18:48 2021 Arch: x86_64 Pid: 18273 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: -2960198.189405 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: 81.71 MiB Calculator: 228.12 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 4.00 MiB Mixer: 0.59 MiB Hamiltonian: 1.28 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.69 MiB Arrays psit_nG: 144.84 MiB Eigensolver: 74.78 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: 412 Bands to converge: occupied states only Number of valence electrons: 680 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set O Ru O O O O Ti Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192223 -0.000273 20.171778 ( 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 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 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 3.192193 3.108995 20.171937 ( 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 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 1.998374 4.682946 24.614540 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.204165 6.217448 20.182013 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 41 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 42 O 1.999031 7.751599 24.617311 ( 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 -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242969 0.018029 24.760681 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.030854 1.555053 24.737207 ( 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 -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.242174 3.092076 24.760342 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.028857 4.672997 24.677563 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 69 O 3.253471 6.209818 26.530273 ( 0.0000, 0.0000, 0.0000) 70 O 2.897494 2.823451 26.394774 ( 0.0000, 0.0000, 0.0000) 71 O 2.897006 0.285831 26.395060 ( 0.0000, 0.0000, 0.0000) 72 O 1.998374 1.582946 24.614540 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.206120 6.217839 24.829748 ( 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 19:20:48 +0.43 +inf -648.643501 3 1 iter: 2 19:21:48 +1.77 -1.04 -1941.562059 35 1 iter: 3 19:22:48 +0.06 -0.62 -592.527216 34 1 iter: 4 19:23:47 +1.13 -1.08 -659.970769 36 1 iter: 5 19:24:47 +1.12 -1.07 -630.149199 31 1 iter: 6 19:25:47 +0.48 -1.15 -563.650399 39 1 iter: 7 19:26:47 -0.33 -1.28 -540.267545 4 1 iter: 8 19:27:47 -0.83 -1.37 -534.670313 37 1 iter: 9 19:28:47 -0.61 -1.44 -534.265721 37 1 iter: 10 19:29:47 -1.18 -1.44 -535.420051 36 1 iter: 11 19:30:47 -1.17 -1.46 -539.686227 4 1 iter: 12 19:31:47 -1.43 -1.43 -529.312148 4 1 iter: 13 19:32:47 -1.89 -1.59 -528.775266 3 1 iter: 14 19:33:46 -2.23 -1.61 -528.698690 4 1 iter: 15 19:34:46 -2.25 -1.62 -529.366239 4 1 iter: 16 19:35:46 -2.11 -1.65 -529.242516 36 1 iter: 17 19:36:46 -2.12 -1.70 -532.475626 4 1 iter: 18 19:37:46 -2.60 -1.64 -530.715397 3 1 iter: 19 19:38:46 -2.19 -1.71 -529.379901 3 1 iter: 20 19:39:46 -2.30 -1.87 -529.054161 3 1 iter: 21 19:40:46 -2.53 -1.99 -528.221081 4 1 iter: 22 19:41:46 -2.77 -2.19 -528.373413 3 1 iter: 23 19:42:46 -3.01 -2.19 -528.333247 3 1 iter: 24 19:43:46 -2.99 -2.20 -528.211420 2 1 iter: 25 19:44:46 -3.22 -2.30 -528.019252 3 1 iter: 26 19:45:46 -3.49 -2.49 -528.030629 3 1 iter: 27 19:46:46 -3.66 -2.47 -528.108403 3 1 iter: 28 19:47:46 -3.63 -2.38 -528.003364 3 1 iter: 29 19:48:46 -3.53 -2.69 -528.171332 3 1 iter: 30 19:49:46 -3.71 -2.42 -528.065902 3 1 iter: 31 19:50:46 -4.11 -2.70 -528.011164 3 1 iter: 32 19:51:46 -4.63 -3.08 -528.027930 3 1 iter: 33 19:52:46 -4.56 -2.92 -528.005456 3 1 iter: 34 19:53:46 -4.57 -3.22 -528.002111 2 1 iter: 35 19:54:46 -5.05 -3.15 -528.000752 3 1 iter: 36 19:55:46 -5.04 -3.26 -528.003004 3 1 iter: 37 19:56:46 -5.19 -3.27 -528.003690 2 1 iter: 38 19:57:46 -5.36 -3.32 -528.000780 2 1 iter: 39 19:58:46 -5.57 -3.35 -528.004582 3 1 iter: 40 19:59:46 -5.57 -3.39 -528.005220 2 1 iter: 41 20:00:46 -5.50 -3.47 -528.003275 3 1 iter: 42 20:01:46 -5.52 -3.56 -528.005053 3 1 iter: 43 20:02:46 -6.01 -3.59 -528.005222 2 1 iter: 44 20:03:46 -6.22 -3.74 -528.004460 2 1 iter: 45 20:04:46 -6.46 -3.68 -528.005010 2 1 iter: 46 20:05:46 -6.11 -3.80 -528.006630 2 1 iter: 47 20:06:46 -6.16 -3.89 -528.004750 2 1 iter: 48 20:07:46 -6.68 -4.09 -528.005316 2 1 iter: 49 20:08:46 -6.87 -4.12 -528.005514 2 1 iter: 50 20:09:46 -7.09 -4.18 -528.005343 2 1 iter: 51 20:10:46 -6.95 -4.25 -528.005157 2 1 iter: 52 20:11:46 -6.87 -4.36 -528.005323 2 1 iter: 53 20:12:46 -7.31 -4.31 -528.004717 2 1 iter: 54 20:13:46 -7.25 -4.42 -528.005032 2 1 iter: 55 20:14:46 -7.53 -4.38 -528.004951 2 1 Converged after 55 iterations. Dipole moment: (-76.622957, -61.187708, -0.446604) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +415.641508 Potential: -577.521352 External: +0.000000 XC: -388.882749 Entropy (-ST): -1.756132 Local: +23.635708 -------------------------- Free energy: -528.883017 Extrapolated: -528.004951 Dipole-layer corrected work functions: 5.684739, 7.039697 eV Fermi level: -6.36222 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46040 0.48498 0 339 -6.43312 0.44678 0 340 -6.30466 0.23996 0 341 -6.28276 0.20746 1 338 -6.43953 0.45612 1 339 -6.38613 0.37300 1 340 -6.35970 0.32913 1 341 -6.30250 0.23665 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00217 -0.01074 -0.32618 1 O 0.00314 -0.00087 0.46280 2 O -0.44830 -0.00002 -0.65185 3 O 0.45105 0.00000 -0.65397 4 O 0.02581 -0.03013 -0.11643 5 O -0.05144 0.13160 0.39741 6 O -0.02028 -0.00014 -0.02217 7 O 0.01584 0.00004 -0.04750 8 O -0.35843 -0.51721 -0.14408 9 O 0.12462 -0.16615 -0.44312 10 O 0.07618 -0.00032 -0.00114 11 O -0.10885 0.00033 0.03519 12 O -0.63634 -0.53624 -0.02835 13 O 0.70411 -0.03906 0.09078 14 O -0.00214 0.01074 -0.32679 15 O 0.00302 0.00096 0.46227 16 O -0.45121 -0.00396 -0.65209 17 O 0.45072 -0.00679 -0.65215 18 O 0.02504 0.03004 -0.11476 19 O -0.05107 -0.12989 0.39920 20 O -0.03377 -0.00941 -0.02912 21 O 0.03278 0.00563 -0.02633 22 O -0.40030 0.54280 -0.15741 23 O 0.15208 0.20198 -0.49605 24 O -0.03291 0.03260 -0.04931 25 O 0.00901 0.03781 -0.06032 26 O -0.68793 0.57554 -0.02280 27 O 1.07932 -0.53445 0.54995 28 O -0.84725 -0.42341 0.15861 29 O 0.00149 0.00035 -0.35661 30 O -0.00854 -0.00011 0.50381 31 O -0.45124 0.00408 -0.65214 32 O 0.45062 0.00686 -0.65225 33 O -0.01507 0.00392 0.07648 34 O -0.05924 0.00072 0.27911 35 O -0.03335 0.00919 -0.02937 36 O 0.03210 -0.00550 -0.02660 37 O -0.11061 -0.00915 0.73554 38 O 0.08655 0.00597 -1.92230 39 O -0.03293 -0.03408 -0.04965 40 O 0.00868 -0.04021 -0.05844 41 O 1.01923 0.56919 0.54895 42 O -0.86012 0.42324 0.15822 43 O 0.00507 -0.00257 1.42119 44 O 0.00509 0.00271 1.42106 45 O 0.00021 -0.00006 1.41601 46 Ru -0.00195 -0.00097 1.61657 47 Ru -0.01301 0.00022 -2.36116 48 Ru -0.00030 0.00817 0.32040 49 Ru 0.02046 -0.00010 -0.33970 50 Ru 0.00669 -0.36002 0.08991 51 Ru -0.02802 0.00570 0.26059 52 Ru -0.97914 -1.34823 0.26127 53 Ru 1.12447 0.07137 -0.38941 54 Ru -0.00187 0.00087 1.61693 55 Ru -0.00278 0.00884 -2.36483 56 Ru -0.00005 -0.00888 0.32140 57 Ru 0.00664 0.02486 -0.34339 58 Ru 0.00372 0.35720 0.08921 59 Ru 0.00137 0.10474 0.32562 60 Ru -0.88738 1.65296 0.35271 61 Ru 0.33859 -1.63665 -0.67928 62 Ru -0.00055 -0.00003 1.63284 63 Ru -0.00281 -0.00917 -2.36520 64 Ru 0.03206 0.00052 0.32889 65 Ru 0.00703 -0.02539 -0.34398 66 Ru 0.06331 0.00014 -0.03087 67 Ru -0.00113 -0.12129 0.32404 68 Ru 0.34586 1.65633 -0.67891 69 O 0.03833 -0.02137 -0.25873 70 O 0.82221 0.82497 0.83393 71 O 0.72482 -0.72730 0.69772 72 O -0.97960 -0.54040 -2.00380 73 Ti 0.16746 -0.02297 1.98760 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192592 -0.000703 20.170115 ( 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 0.063125 0.026572 23.375681 ( 0.0000, 0.0000, 0.0000) 9 O 3.184334 0.029648 22.711910 ( 0.0000, 0.0000, 0.0000) 10 O 1.245368 1.554312 21.388158 ( 0.0000, 0.0000, 0.0000) 11 O 5.146816 1.554348 21.422292 ( 0.0000, 0.0000, 0.0000) 12 O 0.124232 0.001547 25.782235 ( 0.0000, 0.0000, 0.0000) 13 O 4.471494 1.554472 24.593702 ( 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 3.192551 3.109424 20.170297 ( 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 0.062743 3.082096 23.375434 ( 0.0000, 0.0000, 0.0000) 23 O 3.184445 3.079448 22.710221 ( 0.0000, 0.0000, 0.0000) 24 O 1.235653 4.663537 21.408308 ( 0.0000, 0.0000, 0.0000) 25 O 5.144638 4.651196 21.431329 ( 0.0000, 0.0000, 0.0000) 26 O 0.124949 3.107445 25.785270 ( 0.0000, 0.0000, 0.0000) 27 O 4.466400 4.633082 24.600000 ( 0.0000, 0.0000, 0.0000) 28 O 1.986270 4.676897 24.616805 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.203949 6.217504 20.183105 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.010718 6.217855 23.375508 ( 0.0000, 0.0000, 0.0000) 38 O 3.193861 6.217113 22.683107 ( 0.0000, 0.0000, 0.0000) 39 O 1.235731 7.771597 21.408284 ( 0.0000, 0.0000, 0.0000) 40 O 5.144540 7.783860 21.431333 ( 0.0000, 0.0000, 0.0000) 41 O 4.464738 7.801828 24.601791 ( 0.0000, 0.0000, 0.0000) 42 O 1.986743 7.757645 24.619571 ( 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 -0.000082 -0.000174 21.424988 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.181950 1.554320 21.436327 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.228981 -0.001232 24.764413 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.046918 1.556072 24.731644 ( 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 -0.000046 3.108912 21.424866 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184560 4.669551 21.453637 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.229497 3.115690 24.765381 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.033694 4.649617 24.667860 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.010759 6.217565 21.415275 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184490 7.765285 21.453693 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033834 7.784619 24.667492 ( 0.0000, 0.0000, 0.0000) 69 O 3.254018 6.209513 26.526577 ( 0.0000, 0.0000, 0.0000) 70 O 2.909240 2.835237 26.406687 ( 0.0000, 0.0000, 0.0000) 71 O 2.907361 0.275441 26.405027 ( 0.0000, 0.0000, 0.0000) 72 O 1.984380 1.575226 24.585914 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.208512 6.217511 24.858142 ( 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 20:17:05 -1.47 +inf -529.315846 3 1 iter: 2 20:18:05 -1.57 -2.15 -586.945135 3 1 iter: 3 20:19:05 -1.89 -1.30 -528.706140 36 1 iter: 4 20:20:05 -2.52 -2.44 -528.536292 3 1 iter: 5 20:21:06 -2.97 -2.77 -528.582189 3 1 iter: 6 20:22:06 -3.50 -2.60 -528.506613 3 1 iter: 7 20:23:06 -3.89 -2.92 -528.516525 3 1 iter: 8 20:24:06 -4.05 -2.88 -528.503485 3 1 iter: 9 20:25:06 -4.35 -2.86 -528.504216 3 1 iter: 10 20:26:06 -4.46 -3.00 -528.507895 3 1 iter: 11 20:27:06 -4.44 -2.99 -528.491906 3 1 iter: 12 20:28:06 -4.26 -3.16 -528.498382 2 1 iter: 13 20:29:06 -4.44 -3.21 -528.492204 2 1 iter: 14 20:30:06 -4.85 -3.55 -528.491119 3 1 iter: 15 20:31:06 -5.09 -3.42 -528.490542 3 1 iter: 16 20:32:06 -5.35 -3.48 -528.494169 3 1 iter: 17 20:33:06 -5.74 -3.57 -528.490646 2 1 iter: 18 20:34:06 -5.96 -3.78 -528.491828 2 1 iter: 19 20:35:06 -5.93 -3.89 -528.492035 2 1 iter: 20 20:36:06 -5.76 -3.95 -528.492049 2 1 iter: 21 20:37:06 -6.05 -3.77 -528.491363 2 1 iter: 22 20:38:06 -6.23 -4.08 -528.491856 2 1 iter: 23 20:39:06 -6.37 -4.17 -528.490792 2 1 iter: 24 20:40:06 -6.79 -4.37 -528.490912 2 1 iter: 25 20:41:06 -6.98 -4.32 -528.491349 2 1 iter: 26 20:42:06 -7.09 -4.51 -528.491036 2 1 iter: 27 20:43:06 -7.39 -4.60 -528.491004 2 1 iter: 28 20:44:06 -7.37 -4.46 -528.491109 2 1 iter: 29 20:45:06 -7.56 -4.82 -528.491065 2 1 Converged after 29 iterations. Dipole moment: (-76.926125, -58.551120, -0.432000) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +417.556707 Potential: -579.272906 External: +0.000000 XC: -389.587408 Entropy (-ST): -1.749451 Local: +23.687267 -------------------------- Free energy: -529.365790 Extrapolated: -528.491065 Dipole-layer corrected work functions: 5.684771, 6.995422 eV Fermi level: -6.34010 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.42742 0.47028 0 339 -6.40702 0.44089 0 340 -6.28343 0.24133 0 341 -6.26144 0.20861 1 338 -6.41684 0.45531 1 339 -6.36093 0.36792 1 340 -6.33449 0.32399 1 341 -6.28781 0.24812 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00269 -0.01033 -0.32155 1 O 0.00233 -0.00249 0.46844 2 O -0.44981 -0.00004 -0.65888 3 O 0.45270 -0.00003 -0.66044 4 O 0.02101 -0.01745 -0.08612 5 O -0.04808 0.12195 0.40747 6 O -0.01627 -0.00016 -0.03099 7 O 0.01126 0.00003 -0.05456 8 O -0.27279 -0.38865 -0.11853 9 O 0.08513 -0.19323 -0.28567 10 O -0.00506 -0.00003 0.04001 11 O -0.02865 -0.00062 0.04642 12 O -0.54330 -0.23031 0.00389 13 O 0.24599 0.00220 0.12237 14 O -0.00268 0.01051 -0.32195 15 O 0.00224 0.00259 0.46855 16 O -0.45278 -0.00436 -0.65787 17 O 0.45245 -0.00707 -0.65793 18 O 0.02066 0.01759 -0.08658 19 O -0.04786 -0.12061 0.40920 20 O -0.03382 -0.00869 -0.03296 21 O 0.03237 0.00547 -0.03111 22 O -0.30370 0.41078 -0.12954 23 O 0.10837 0.21505 -0.30279 24 O -0.02663 0.05640 -0.02840 25 O 0.02603 0.06469 -0.04960 26 O -0.56205 0.27039 0.02349 27 O 0.64858 -0.30419 0.51370 28 O -0.54544 -0.19448 0.13296 29 O 0.00077 0.00023 -0.35280 30 O -0.00844 -0.00012 0.51122 31 O -0.45285 0.00443 -0.65795 32 O 0.45233 0.00714 -0.65806 33 O -0.02460 0.00155 0.05778 34 O -0.05568 0.00087 0.26495 35 O -0.03334 0.00866 -0.03340 36 O 0.03172 -0.00532 -0.03170 37 O -0.05634 -0.00359 0.42444 38 O 0.07441 0.00298 -1.41156 39 O -0.02659 -0.05763 -0.02828 40 O 0.02547 -0.06554 -0.04733 41 O 0.61587 0.34555 0.51532 42 O -0.56746 0.20899 0.13220 43 O 0.00440 -0.00340 1.41826 44 O 0.00436 0.00342 1.41803 45 O 0.00053 -0.00000 1.41211 46 Ru -0.00211 -0.00149 1.62334 47 Ru -0.01155 0.00042 -2.37389 48 Ru 0.00241 0.01106 0.33694 49 Ru 0.02232 -0.00018 -0.32852 50 Ru -0.03231 -0.20002 -0.04809 51 Ru 0.03250 -0.00007 0.12984 52 Ru -0.55341 -0.61564 0.30488 53 Ru 0.51594 0.00854 -0.34212 54 Ru -0.00205 0.00146 1.62348 55 Ru -0.00285 0.01124 -2.37462 56 Ru 0.00247 -0.01177 0.33709 57 Ru 0.00909 0.02299 -0.33825 58 Ru -0.03430 0.19791 -0.05258 59 Ru 0.02587 -0.01330 0.08604 60 Ru -0.54128 0.68299 0.37204 61 Ru 0.15076 -1.18288 -0.58004 62 Ru -0.00085 -0.00003 1.64022 63 Ru -0.00287 -0.01173 -2.37490 64 Ru 0.03159 0.00101 0.34382 65 Ru 0.00928 -0.02349 -0.33843 66 Ru 0.02494 -0.00070 0.06867 67 Ru 0.02385 0.01007 0.08625 68 Ru 0.14397 1.20766 -0.57876 69 O 0.01611 -0.02206 0.34948 70 O 0.75238 0.72642 0.46354 71 O 0.67255 -0.65366 0.42896 72 O -0.42417 -0.29529 -1.58268 73 Ti 0.21857 0.00258 1.15022 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193091 -0.001135 20.168046 ( 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 0.056593 0.017253 23.372866 ( 0.0000, 0.0000, 0.0000) 9 O 3.186398 0.025193 22.704937 ( 0.0000, 0.0000, 0.0000) 10 O 1.245409 1.554310 21.389011 ( 0.0000, 0.0000, 0.0000) 11 O 5.145990 1.554336 21.423353 ( 0.0000, 0.0000, 0.0000) 12 O 0.111374 -0.004426 25.782263 ( 0.0000, 0.0000, 0.0000) 13 O 4.478131 1.554442 24.596495 ( 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 3.193041 3.109859 20.168222 ( 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 0.055469 3.091939 23.372357 ( 0.0000, 0.0000, 0.0000) 23 O 3.187059 3.084440 22.702778 ( 0.0000, 0.0000, 0.0000) 24 O 1.235019 4.664806 21.407605 ( 0.0000, 0.0000, 0.0000) 25 O 5.145212 4.652652 21.430150 ( 0.0000, 0.0000, 0.0000) 26 O 0.111589 3.114352 25.785727 ( 0.0000, 0.0000, 0.0000) 27 O 4.482376 4.625534 24.612056 ( 0.0000, 0.0000, 0.0000) 28 O 1.972954 4.671912 24.619958 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.203394 6.217545 20.184490 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.009297 6.217760 23.386020 ( 0.0000, 0.0000, 0.0000) 38 O 3.195621 6.217189 22.649174 ( 0.0000, 0.0000, 0.0000) 39 O 1.235098 7.770299 21.407583 ( 0.0000, 0.0000, 0.0000) 40 O 5.145101 7.782380 21.430207 ( 0.0000, 0.0000, 0.0000) 41 O 4.479897 7.810328 24.613880 ( 0.0000, 0.0000, 0.0000) 42 O 1.972931 7.762941 24.622706 ( 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 -0.000759 -0.005154 21.424137 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182589 1.554330 21.439612 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.215236 -0.017030 24.771440 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.060147 1.556395 24.723570 ( 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 -0.000771 3.113841 21.423917 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185115 4.669472 21.456114 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.216191 3.133525 24.774023 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.037580 4.621131 24.654133 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.010102 6.217550 21.416682 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184997 7.765263 21.456171 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.037589 7.813673 24.653793 ( 0.0000, 0.0000, 0.0000) 69 O 3.254438 6.209000 26.533539 ( 0.0000, 0.0000, 0.0000) 70 O 2.926930 2.852377 26.418227 ( 0.0000, 0.0000, 0.0000) 71 O 2.923154 0.260047 26.415562 ( 0.0000, 0.0000, 0.0000) 72 O 1.973395 1.567856 24.548164 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.213511 6.217521 24.886618 ( 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 20:47:23 -1.43 +inf -529.919158 3 1 iter: 2 20:48:23 -1.44 -2.10 -605.301379 36 1 iter: 3 20:49:23 -1.74 -1.26 -529.012034 37 1 iter: 4 20:50:24 -2.50 -2.47 -528.875207 3 1 iter: 5 20:51:24 -2.88 -2.72 -528.930154 3 1 iter: 6 20:52:23 -3.51 -2.62 -528.873720 3 1 iter: 7 20:53:23 -3.86 -2.72 -528.852990 3 1 iter: 8 20:54:23 -4.00 -2.87 -528.843682 3 1 iter: 9 20:55:23 -4.26 -2.88 -528.834968 3 1 iter: 10 20:56:23 -4.33 -3.14 -528.832681 2 1 iter: 11 20:57:23 -4.38 -3.17 -528.830635 3 1 iter: 12 20:58:23 -4.36 -3.28 -528.858004 3 1 iter: 13 20:59:23 -4.61 -2.91 -528.832581 3 1 iter: 14 21:00:23 -5.02 -3.42 -528.830150 3 1 iter: 15 21:01:23 -5.17 -3.47 -528.832241 3 1 iter: 16 21:02:23 -5.42 -3.64 -528.832854 2 1 iter: 17 21:03:23 -5.76 -3.59 -528.830674 2 1 iter: 18 21:04:23 -6.07 -3.83 -528.831891 2 1 iter: 19 21:05:23 -5.98 -3.75 -528.830830 3 1 iter: 20 21:06:23 -5.87 -3.68 -528.830793 2 1 iter: 21 21:07:23 -5.97 -3.89 -528.830354 2 1 iter: 22 21:08:23 -6.09 -3.84 -528.830910 2 1 iter: 23 21:09:24 -6.18 -4.27 -528.830079 2 1 iter: 24 21:10:24 -6.65 -4.07 -528.830263 2 1 iter: 25 21:11:24 -7.02 -4.13 -528.830371 2 1 iter: 26 21:12:24 -7.04 -4.27 -528.830242 2 1 iter: 27 21:13:24 -7.23 -4.35 -528.830156 2 1 iter: 28 21:14:24 -7.46 -4.15 -528.830371 2 1 Converged after 28 iterations. Dipole moment: (-76.596143, -55.996199, -0.415087) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +422.594525 Potential: -583.553973 External: +0.000000 XC: -390.645901 Entropy (-ST): -1.749218 Local: +23.649587 -------------------------- Free energy: -529.704980 Extrapolated: -528.830371 Dipole-layer corrected work functions: 5.685729, 6.945068 eV Fermi level: -6.31540 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.39167 0.45463 0 339 -6.37314 0.42698 0 340 -6.25949 0.24251 0 341 -6.24493 0.22052 1 338 -6.38918 0.45102 1 339 -6.33261 0.36195 1 340 -6.30875 0.32225 1 341 -6.28603 0.28474 Gap: 0.024 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00308 -0.00982 -0.32579 1 O 0.00168 -0.00350 0.47346 2 O -0.45082 -0.00007 -0.66086 3 O 0.45364 -0.00005 -0.66189 4 O 0.02024 -0.00373 -0.06750 5 O -0.04567 0.11343 0.40230 6 O -0.01202 -0.00016 -0.03883 7 O 0.00684 0.00001 -0.06056 8 O -0.19990 -0.27010 -0.13867 9 O 0.06529 -0.19559 -0.08989 10 O -0.05984 0.00061 0.06704 11 O 0.02422 -0.00152 0.04077 12 O -0.43661 0.13836 0.09145 13 O -0.02640 0.01816 0.11146 14 O -0.00308 0.00994 -0.32612 15 O 0.00161 0.00365 0.47388 16 O -0.45413 -0.00541 -0.65796 17 O 0.45391 -0.00786 -0.65817 18 O 0.02069 0.00341 -0.06875 19 O -0.04540 -0.11298 0.40295 20 O -0.03586 -0.00676 -0.03528 21 O 0.03412 0.00574 -0.03478 22 O -0.21863 0.28868 -0.14682 23 O 0.08348 0.20729 -0.08464 24 O -0.02374 0.07009 -0.01210 25 O 0.04117 0.08119 -0.04620 26 O -0.45451 -0.11514 0.08775 27 O 0.19541 -0.07741 0.45104 28 O -0.20562 0.07216 0.10521 29 O 0.00007 0.00022 -0.35485 30 O -0.00795 -0.00020 0.51626 31 O -0.45419 0.00548 -0.65803 32 O 0.45382 0.00792 -0.65832 33 O -0.03089 0.00037 0.00980 34 O -0.05246 0.00105 0.24831 35 O -0.03530 0.00681 -0.03589 36 O 0.03347 -0.00559 -0.03561 37 O -0.05808 0.00199 0.10641 38 O 0.06384 0.00025 -0.78554 39 O -0.02384 -0.07109 -0.01138 40 O 0.04007 -0.08080 -0.04297 41 O 0.19683 0.11817 0.45305 42 O -0.21300 -0.05251 0.10694 43 O 0.00369 -0.00339 1.41698 44 O 0.00361 0.00329 1.41666 45 O 0.00111 0.00005 1.40861 46 Ru -0.00229 -0.00121 1.62608 47 Ru -0.00982 0.00061 -2.38468 48 Ru 0.00397 0.01653 0.33947 49 Ru 0.02441 -0.00011 -0.32554 50 Ru -0.04460 -0.05458 -0.16297 51 Ru 0.06164 0.00048 0.02112 52 Ru -0.08380 -0.00667 0.15987 53 Ru -0.10037 -0.01060 -0.27048 54 Ru -0.00225 0.00122 1.62610 55 Ru -0.00300 0.01462 -2.37980 56 Ru 0.00389 -0.01722 0.33911 57 Ru 0.01160 0.02956 -0.33462 58 Ru -0.04656 0.05482 -0.16654 59 Ru 0.03736 -0.14049 -0.15849 60 Ru -0.08996 -0.03783 0.16047 61 Ru -0.02987 -0.61062 -0.43556 62 Ru -0.00109 -0.00002 1.64298 63 Ru -0.00307 -0.01527 -2.38012 64 Ru 0.02947 0.00155 0.35232 65 Ru 0.01158 -0.03001 -0.33428 66 Ru -0.00142 -0.00093 0.14176 67 Ru 0.03582 0.14405 -0.15730 68 Ru -0.04372 0.62586 -0.43384 69 O 0.02798 -0.02426 0.76844 70 O 0.57256 0.59714 0.42187 71 O 0.53468 -0.56135 0.41237 72 O -0.05355 -0.14371 -1.10787 73 Ti 0.23990 0.01445 0.39207 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193714 -0.001422 20.165765 ( 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 0.049679 0.007673 23.368870 ( 0.0000, 0.0000, 0.0000) 9 O 3.188658 0.019525 22.699840 ( 0.0000, 0.0000, 0.0000) 10 O 1.244450 1.554321 21.390590 ( 0.0000, 0.0000, 0.0000) 11 O 5.145917 1.554303 21.424574 ( 0.0000, 0.0000, 0.0000) 12 O 0.097108 -0.004958 25.784010 ( 0.0000, 0.0000, 0.0000) 13 O 4.481572 1.554682 24.599787 ( 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 3.193668 3.110140 20.165919 ( 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 0.047845 3.102114 23.368085 ( 0.0000, 0.0000, 0.0000) 23 O 3.189920 3.090600 22.697496 ( 0.0000, 0.0000, 0.0000) 24 O 1.234268 4.666664 21.407017 ( 0.0000, 0.0000, 0.0000) 25 O 5.146224 4.654801 21.428714 ( 0.0000, 0.0000, 0.0000) 26 O 0.096671 3.115730 25.787541 ( 0.0000, 0.0000, 0.0000) 27 O 4.494029 4.620254 24.626127 ( 0.0000, 0.0000, 0.0000) 28 O 1.962541 4.670675 24.623427 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202574 6.217576 20.185308 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.007408 6.217746 23.393319 ( 0.0000, 0.0000, 0.0000) 38 O 3.197653 6.217233 22.618120 ( 0.0000, 0.0000, 0.0000) 39 O 1.234344 7.768408 21.407009 ( 0.0000, 0.0000, 0.0000) 40 O 5.146087 7.780226 21.428855 ( 0.0000, 0.0000, 0.0000) 41 O 4.491167 7.816796 24.627997 ( 0.0000, 0.0000, 0.0000) 42 O 1.962191 7.764658 24.626204 ( 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 -0.001824 -0.008729 21.420906 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183921 1.554359 21.441741 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206743 -0.025654 24.777418 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.065246 1.556484 24.714714 ( 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 -0.001898 3.117398 21.420585 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.186024 4.666955 21.454621 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.207968 3.142738 24.780746 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.039094 4.595967 24.639511 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009757 6.217528 21.419823 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185854 7.767773 21.454698 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.038810 7.839362 24.639215 ( 0.0000, 0.0000, 0.0000) 69 O 3.255228 6.208306 26.550106 ( 0.0000, 0.0000, 0.0000) 70 O 2.945843 2.871629 26.432393 ( 0.0000, 0.0000, 0.0000) 71 O 2.940480 0.242297 26.428851 ( 0.0000, 0.0000, 0.0000) 72 O 1.966302 1.561291 24.509350 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.220223 6.217745 24.908445 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:16:39 -1.58 +inf -529.941497 3 1 iter: 2 21:17:39 -1.56 -2.12 -594.772345 3 1 iter: 3 21:18:40 -1.82 -1.28 -529.288111 4 1 iter: 4 21:19:40 -2.61 -2.40 -529.080362 4 1 iter: 5 21:20:40 -3.02 -2.65 -529.066086 3 1 iter: 6 21:21:40 -3.55 -2.76 -529.059307 3 1 iter: 7 21:22:40 -4.10 -2.75 -529.027569 3 1 iter: 8 21:23:40 -4.00 -3.02 -529.032914 3 1 iter: 9 21:24:40 -4.39 -2.83 -529.018999 3 1 iter: 10 21:25:40 -4.38 -3.06 -529.022891 3 1 iter: 11 21:26:41 -4.50 -3.00 -529.012002 3 1 iter: 12 21:27:41 -4.41 -3.34 -529.013919 2 1 iter: 13 21:28:41 -4.57 -3.15 -529.018703 2 1 iter: 14 21:29:42 -4.97 -3.18 -529.011750 3 1 iter: 15 21:30:42 -5.13 -3.52 -529.010597 2 1 iter: 16 21:31:42 -5.51 -3.74 -529.011566 3 1 iter: 17 21:32:42 -5.92 -3.79 -529.010457 3 1 iter: 18 21:33:42 -6.11 -3.82 -529.010532 3 1 iter: 19 21:34:42 -6.24 -3.86 -529.011274 2 1 iter: 20 21:35:42 -6.17 -3.95 -529.010958 2 1 iter: 21 21:36:42 -6.08 -4.04 -529.010523 2 1 iter: 22 21:37:42 -6.18 -3.98 -529.011101 2 1 iter: 23 21:38:42 -6.53 -4.29 -529.010372 2 1 iter: 24 21:39:42 -6.70 -4.22 -529.010766 2 1 iter: 25 21:40:42 -6.85 -4.53 -529.010604 2 1 iter: 26 21:41:42 -7.15 -4.43 -529.010762 2 1 iter: 27 21:42:42 -7.46 -4.61 -529.010635 2 1 Converged after 27 iterations. Dipole moment: (-75.424908, -54.289927, -0.412808) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +426.316150 Potential: -586.737177 External: +0.000000 XC: -391.332983 Entropy (-ST): -1.754868 Local: +23.620809 -------------------------- Free energy: -529.888070 Extrapolated: -529.010635 Dipole-layer corrected work functions: 5.685583, 6.938007 eV Fermi level: -6.31180 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.38110 0.44443 0 339 -6.35499 0.40422 0 340 -6.26337 0.25417 0 341 -6.25648 0.24342 1 338 -6.38198 0.44573 1 339 -6.33003 0.36363 1 340 -6.31997 0.34695 1 341 -6.28903 0.29556 No gap Forces in eV/Ang: 0 O -0.00310 -0.01021 -0.33222 1 O 0.00119 -0.00437 0.47627 2 O -0.45138 -0.00009 -0.66275 3 O 0.45372 -0.00007 -0.66344 4 O 0.02115 0.00644 -0.05418 5 O -0.04366 0.10810 0.37720 6 O -0.00605 -0.00014 -0.04466 7 O 0.00113 0.00002 -0.06437 8 O -0.16748 -0.09822 -0.22753 9 O 0.06925 -0.19768 0.05253 10 O -0.08018 0.00161 0.07792 11 O 0.04728 -0.00209 0.02355 12 O -0.24849 0.42174 0.18502 13 O -0.21711 0.02430 0.07391 14 O -0.00311 0.01018 -0.33256 15 O 0.00115 0.00456 0.47675 16 O -0.45542 -0.00652 -0.65772 17 O 0.45526 -0.00864 -0.65818 18 O 0.02225 -0.00696 -0.05653 19 O -0.04323 -0.10852 0.37665 20 O -0.03749 -0.00385 -0.03580 21 O 0.03578 0.00649 -0.03641 22 O -0.16637 0.09872 -0.22735 23 O 0.07699 0.20183 0.06260 24 O -0.01617 0.06585 -0.00292 25 O 0.04661 0.08434 -0.05077 26 O -0.24558 -0.41854 0.16839 27 O -0.10625 0.09877 0.34971 28 O 0.01323 0.22532 0.06254 29 O -0.00040 0.00028 -0.35648 30 O -0.00726 -0.00030 0.51640 31 O -0.45548 0.00659 -0.65779 32 O 0.45523 0.00869 -0.65832 33 O -0.03099 -0.00042 -0.06256 34 O -0.04935 0.00131 0.23275 35 O -0.03692 0.00396 -0.03652 36 O 0.03516 -0.00637 -0.03739 37 O -0.03762 0.00671 -0.06772 38 O 0.04271 0.00053 -0.31608 39 O -0.01681 -0.06681 -0.00190 40 O 0.04562 -0.08223 -0.04667 41 O -0.09557 -0.07067 0.34940 42 O 0.01988 -0.20347 0.06010 43 O 0.00309 -0.00314 1.42308 44 O 0.00300 0.00297 1.42272 45 O 0.00172 0.00009 1.41108 46 Ru -0.00236 -0.00084 1.62891 47 Ru -0.00801 0.00069 -2.39058 48 Ru 0.00460 0.02342 0.32184 49 Ru 0.02512 0.00000 -0.33388 50 Ru -0.03382 0.04301 -0.21338 51 Ru 0.05504 0.00083 -0.03557 52 Ru 0.16715 0.34616 0.15633 53 Ru -0.44791 -0.01434 -0.17440 54 Ru -0.00234 0.00085 1.62888 55 Ru -0.00313 0.01896 -2.37944 56 Ru 0.00438 -0.02401 0.32116 57 Ru 0.01287 0.04217 -0.33232 58 Ru -0.03519 -0.04114 -0.21587 59 Ru 0.03639 -0.19570 -0.29929 60 Ru 0.15112 -0.43487 0.13010 61 Ru -0.11921 -0.12690 -0.26776 62 Ru -0.00117 -0.00000 1.64540 63 Ru -0.00325 -0.01965 -2.37982 64 Ru 0.02629 0.00191 0.35220 65 Ru 0.01272 -0.04266 -0.33149 66 Ru -0.01278 -0.00069 0.17513 67 Ru 0.03569 0.20454 -0.29620 68 Ru -0.13291 0.13423 -0.26351 69 O 0.00088 -0.00768 0.72538 70 O 0.46438 0.42451 0.21774 71 O 0.45126 -0.42844 0.22612 72 O 0.26338 0.00210 -0.65591 73 Ti 0.22476 0.01559 0.19670 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194551 -0.001538 20.163110 ( 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 0.041498 -0.000759 23.361564 ( 0.0000, 0.0000, 0.0000) 9 O 3.191673 0.012040 22.696819 ( 0.0000, 0.0000, 0.0000) 10 O 1.242616 1.554360 21.392965 ( 0.0000, 0.0000, 0.0000) 11 O 5.146455 1.554244 21.425772 ( 0.0000, 0.0000, 0.0000) 12 O 0.082869 0.001593 25.788628 ( 0.0000, 0.0000, 0.0000) 13 O 4.481219 1.555164 24.603226 ( 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 3.194527 3.110242 20.163208 ( 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 0.039208 3.110912 23.360610 ( 0.0000, 0.0000, 0.0000) 23 O 3.193478 3.098540 22.694387 ( 0.0000, 0.0000, 0.0000) 24 O 1.233457 4.669036 21.406488 ( 0.0000, 0.0000, 0.0000) 25 O 5.147710 4.657727 21.426731 ( 0.0000, 0.0000, 0.0000) 26 O 0.082040 3.109797 25.791892 ( 0.0000, 0.0000, 0.0000) 27 O 4.501482 4.617813 24.642162 ( 0.0000, 0.0000, 0.0000) 28 O 1.954595 4.673124 24.626954 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201482 6.217596 20.184633 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.005370 6.217846 23.398247 ( 0.0000, 0.0000, 0.0000) 38 O 3.199821 6.217291 22.589403 ( 0.0000, 0.0000, 0.0000) 39 O 1.233519 7.765995 21.406506 ( 0.0000, 0.0000, 0.0000) 40 O 5.147539 7.777334 21.427006 ( 0.0000, 0.0000, 0.0000) 41 O 4.498406 7.820508 24.644041 ( 0.0000, 0.0000, 0.0000) 42 O 1.954170 7.762898 24.629681 ( 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 -0.002999 -0.010893 21.415272 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185577 1.554407 21.443015 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202336 -0.027663 24.784802 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.062693 1.556486 24.705426 ( 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 -0.003141 3.119581 21.414846 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187218 4.662114 21.448926 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203670 3.144301 24.788339 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.038656 4.575182 24.624442 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009616 6.217504 21.424857 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187000 7.772738 21.449074 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.037977 7.860632 24.624262 ( 0.0000, 0.0000, 0.0000) 69 O 3.255690 6.207764 26.571787 ( 0.0000, 0.0000, 0.0000) 70 O 2.967790 2.892704 26.446380 ( 0.0000, 0.0000, 0.0000) 71 O 2.961005 0.222211 26.442127 ( 0.0000, 0.0000, 0.0000) 72 O 1.964933 1.556280 24.469688 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.228732 6.218088 24.930983 ( 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 21:44:54 -1.61 +inf -529.356419 4 1 iter: 2 21:45:54 -2.20 -2.45 -530.028557 4 1 iter: 3 21:46:54 -2.57 -2.19 -531.348796 4 1 iter: 4 21:47:55 -3.08 -1.90 -529.181833 3 1 iter: 5 21:48:55 -3.50 -2.68 -529.182542 3 1 iter: 6 21:49:55 -4.10 -2.73 -529.163715 3 1 iter: 7 21:50:55 -4.11 -2.82 -529.134235 3 1 iter: 8 21:51:55 -4.35 -3.12 -529.133053 3 1 iter: 9 21:52:55 -4.99 -3.05 -529.129659 3 1 iter: 10 21:53:55 -4.69 -3.18 -529.142458 2 1 iter: 11 21:54:55 -4.44 -2.97 -529.126991 3 1 iter: 12 21:55:56 -4.56 -3.27 -529.127652 3 1 iter: 13 21:56:56 -5.07 -3.51 -529.125439 3 1 iter: 14 21:57:56 -5.35 -3.71 -529.125663 2 1 iter: 15 21:58:56 -5.84 -3.53 -529.125397 2 1 iter: 16 21:59:56 -5.93 -3.72 -529.126018 2 1 iter: 17 22:00:56 -6.27 -3.81 -529.125386 2 1 iter: 18 22:01:56 -5.90 -3.89 -529.125738 2 1 iter: 19 22:02:56 -6.02 -4.02 -529.125759 2 1 iter: 20 22:03:56 -6.34 -4.01 -529.125554 2 1 iter: 21 22:04:56 -6.91 -4.41 -529.125342 2 1 iter: 22 22:05:56 -7.41 -4.61 -529.125452 2 1 Converged after 22 iterations. Dipole moment: (-73.514456, -53.580797, -0.416863) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +428.842529 Potential: -588.925684 External: +0.000000 XC: -391.753691 Entropy (-ST): -1.761162 Local: +23.591976 -------------------------- Free energy: -530.006033 Extrapolated: -529.125452 Dipole-layer corrected work functions: 5.684776, 6.949503 eV Fermi level: -6.31714 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.38113 0.43648 0 339 -6.34369 0.37733 0 340 -6.29322 0.29365 0 341 -6.26247 0.24443 1 338 -6.38348 0.44002 1 339 -6.35591 0.39716 1 340 -6.32901 0.35310 1 341 -6.29255 0.29255 No gap Forces in eV/Ang: 0 O -0.00272 -0.01315 -0.33794 1 O 0.00074 -0.00547 0.47899 2 O -0.45129 -0.00009 -0.66374 3 O 0.45289 -0.00009 -0.66422 4 O 0.02138 0.02235 -0.04587 5 O -0.04130 0.10562 0.33142 6 O 0.00140 -0.00013 -0.04784 7 O -0.00566 0.00002 -0.06510 8 O -0.12527 0.11869 -0.27117 9 O 0.08474 -0.19483 0.11323 10 O -0.05885 0.00229 0.06817 11 O 0.03317 -0.00195 -0.01053 12 O -0.12929 0.50958 0.15855 13 O -0.32237 0.02441 0.03584 14 O -0.00273 0.01306 -0.33838 15 O 0.00069 0.00566 0.47932 16 O -0.45645 -0.00773 -0.65661 17 O 0.45632 -0.00945 -0.65729 18 O 0.02315 -0.02267 -0.04802 19 O -0.04079 -0.10651 0.32970 20 O -0.03857 -0.00081 -0.03460 21 O 0.03719 0.00708 -0.03599 22 O -0.11055 -0.11864 -0.26999 23 O 0.08046 0.19285 0.12274 24 O -0.00807 0.04039 -0.00569 25 O 0.04499 0.07885 -0.06743 26 O -0.13980 -0.51224 0.17352 27 O -0.26882 0.17472 0.29530 28 O 0.17990 0.26048 0.01742 29 O -0.00062 0.00034 -0.35510 30 O -0.00638 -0.00040 0.51369 31 O -0.45650 0.00780 -0.65668 32 O 0.45633 0.00949 -0.65742 33 O -0.02407 -0.00012 -0.12832 34 O -0.04661 0.00166 0.22424 35 O -0.03804 0.00095 -0.03538 36 O 0.03661 -0.00699 -0.03706 37 O -0.02957 0.00975 -0.11990 38 O 0.02363 0.00033 -0.01833 39 O -0.00896 -0.04110 -0.00470 40 O 0.04521 -0.07533 -0.06329 41 O -0.24322 -0.14524 0.30168 42 O 0.18224 -0.25137 0.00902 43 O 0.00253 -0.00259 1.42800 44 O 0.00244 0.00239 1.42760 45 O 0.00216 0.00013 1.41131 46 Ru -0.00227 -0.00037 1.63423 47 Ru -0.00609 0.00072 -2.39137 48 Ru 0.00515 0.03343 0.28446 49 Ru 0.02365 0.00000 -0.35355 50 Ru -0.01287 0.09079 -0.21498 51 Ru 0.03046 0.00136 -0.03394 52 Ru 0.27444 0.43944 0.08986 53 Ru -0.51856 -0.01203 -0.08358 54 Ru -0.00228 0.00038 1.63421 55 Ru -0.00313 0.02421 -2.37356 56 Ru 0.00488 -0.03401 0.28342 57 Ru 0.01276 0.05903 -0.33017 58 Ru -0.01390 -0.08911 -0.21605 59 Ru 0.03116 -0.13764 -0.31709 60 Ru 0.25873 -0.53576 0.05703 61 Ru -0.11956 0.22930 -0.03316 62 Ru -0.00108 -0.00000 1.65028 63 Ru -0.00328 -0.02492 -2.37402 64 Ru 0.02219 0.00223 0.33744 65 Ru 0.01258 -0.05963 -0.32901 66 Ru -0.00913 -0.00017 0.15908 67 Ru 0.03098 0.14879 -0.31241 68 Ru -0.12493 -0.23217 -0.02359 69 O -0.01803 0.03094 0.58885 70 O 0.30621 0.28961 0.11584 71 O 0.33013 -0.29274 0.16784 72 O 0.32786 0.03588 -0.24821 73 Ti 0.18752 0.01069 0.18683 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.195685 -0.001205 20.159870 ( 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 0.031930 -0.005535 23.350185 ( 0.0000, 0.0000, 0.0000) 9 O 3.196061 0.001991 22.695565 ( 0.0000, 0.0000, 0.0000) 10 O 1.240375 1.554435 21.396076 ( 0.0000, 0.0000, 0.0000) 11 O 5.147132 1.554164 21.426449 ( 0.0000, 0.0000, 0.0000) 12 O 0.067858 0.015143 25.794893 ( 0.0000, 0.0000, 0.0000) 13 O 4.476212 1.555914 24.606728 ( 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 3.195713 3.109894 20.159890 ( 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 0.029495 3.116077 23.349075 ( 0.0000, 0.0000, 0.0000) 23 O 3.198232 3.108976 22.693110 ( 0.0000, 0.0000, 0.0000) 24 O 1.232612 4.671634 21.405807 ( 0.0000, 0.0000, 0.0000) 25 O 5.149750 4.661611 21.423640 ( 0.0000, 0.0000, 0.0000) 26 O 0.066279 3.096793 25.798462 ( 0.0000, 0.0000, 0.0000) 27 O 4.504548 4.618002 24.661758 ( 0.0000, 0.0000, 0.0000) 28 O 1.950188 4.678905 24.630297 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200159 6.217622 20.181610 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.002939 6.218098 23.401693 ( 0.0000, 0.0000, 0.0000) 38 O 3.202135 6.217356 22.562355 ( 0.0000, 0.0000, 0.0000) 39 O 1.232645 7.763348 21.405864 ( 0.0000, 0.0000, 0.0000) 40 O 5.149563 7.773542 21.424102 ( 0.0000, 0.0000, 0.0000) 41 O 4.501713 7.822011 24.663808 ( 0.0000, 0.0000, 0.0000) 42 O 1.949658 7.757762 24.632797 ( 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 -0.004071 -0.011664 21.406997 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187288 1.554486 21.444124 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201822 -0.024258 24.792674 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.053770 1.556438 24.695837 ( 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 -0.004293 3.120387 21.406469 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188740 4.656343 21.439319 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203169 3.139450 24.795997 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.037016 4.560151 24.611206 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009485 6.217484 21.431665 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188475 7.778785 21.439613 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.035985 7.876002 24.611326 ( 0.0000, 0.0000, 0.0000) 69 O 3.255745 6.208060 26.598992 ( 0.0000, 0.0000, 0.0000) 70 O 2.992375 2.916538 26.461460 ( 0.0000, 0.0000, 0.0000) 71 O 2.984840 0.199426 26.457543 ( 0.0000, 0.0000, 0.0000) 72 O 1.967517 1.551605 24.430047 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.239297 6.218483 24.957526 ( 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 22:08:09 -1.54 +inf -531.473959 4 1 iter: 2 22:09:09 -1.05 -1.92 -712.903441 37 1 iter: 3 22:10:10 -1.37 -1.04 -537.929512 36 1 iter: 4 22:11:10 -1.42 -1.67 -530.737106 3 1 iter: 5 22:12:10 -2.21 -2.00 -529.513821 4 1 iter: 6 22:13:10 -2.75 -2.35 -529.318303 4 1 iter: 7 22:14:10 -2.89 -2.69 -529.271656 3 1 iter: 8 22:15:10 -3.28 -2.73 -529.241898 2 1 iter: 9 22:16:10 -3.59 -2.94 -529.256930 3 1 iter: 10 22:17:11 -3.75 -2.80 -529.226331 3 1 iter: 11 22:18:11 -3.98 -3.13 -529.227895 3 1 iter: 12 22:19:11 -4.23 -3.08 -529.223442 3 1 iter: 13 22:20:11 -4.47 -3.25 -529.226529 3 1 iter: 14 22:21:12 -4.34 -3.12 -529.235602 3 1 iter: 15 22:22:12 -4.55 -2.92 -529.219891 3 1 iter: 16 22:23:12 -4.67 -3.56 -529.218702 3 1 iter: 17 22:24:12 -4.90 -3.69 -529.218730 3 1 iter: 18 22:25:12 -5.31 -3.50 -529.218734 3 1 iter: 19 22:26:12 -5.54 -3.53 -529.218124 3 1 iter: 20 22:27:12 -5.61 -3.76 -529.218292 2 1 iter: 21 22:28:12 -5.31 -3.66 -529.218473 2 1 iter: 22 22:29:12 -5.44 -3.96 -529.218649 2 1 iter: 23 22:30:12 -5.82 -4.04 -529.218325 2 1 iter: 24 22:31:12 -5.92 -4.03 -529.218657 2 1 iter: 25 22:32:12 -6.14 -4.22 -529.218785 2 1 iter: 26 22:33:12 -6.43 -4.00 -529.218751 2 1 iter: 27 22:34:12 -6.68 -4.16 -529.218637 2 1 iter: 28 22:35:12 -6.71 -4.41 -529.218771 2 1 iter: 29 22:36:12 -6.61 -4.16 -529.218455 2 1 iter: 30 22:37:12 -7.00 -4.51 -529.218606 2 1 iter: 31 22:38:12 -7.08 -4.53 -529.218538 2 1 iter: 32 22:39:12 -7.22 -4.62 -529.218572 2 1 iter: 33 22:40:12 -7.28 -4.67 -529.218484 2 1 iter: 34 22:41:12 -7.69 -4.61 -529.218586 2 1 Converged after 34 iterations. Dipole moment: (-70.894680, -53.879048, -0.425667) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +429.534935 Potential: -589.638408 External: +0.000000 XC: -391.803025 Entropy (-ST): -1.764615 Local: +23.570219 -------------------------- Free energy: -530.100893 Extrapolated: -529.218586 Dipole-layer corrected work functions: 5.684823, 6.976260 eV Fermi level: -6.33054 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.38966 0.42909 0 339 -6.34325 0.35448 0 340 -6.32495 0.32401 0 341 -6.27598 0.24459 1 338 -6.39915 0.44340 1 339 -6.38143 0.41637 1 340 -6.34190 0.35225 1 341 -6.30522 0.29135 No gap Forces in eV/Ang: 0 O -0.00212 -0.01762 -0.34351 1 O 0.00027 -0.00713 0.47951 2 O -0.45104 -0.00009 -0.66575 3 O 0.45171 -0.00009 -0.66599 4 O 0.01626 0.03260 -0.03148 5 O -0.03764 0.10668 0.26952 6 O 0.00901 -0.00012 -0.05135 7 O -0.01237 0.00005 -0.06444 8 O -0.09503 0.18271 -0.27200 9 O 0.09568 -0.16017 0.11026 10 O -0.00972 0.00296 0.03917 11 O -0.00517 -0.00141 -0.05916 12 O -0.09110 0.46856 0.05298 13 O -0.36959 0.02358 -0.02194 14 O -0.00211 0.01750 -0.34419 15 O 0.00023 0.00732 0.47947 16 O -0.45739 -0.00898 -0.65663 17 O 0.45735 -0.01026 -0.65745 18 O 0.01806 -0.03224 -0.03208 19 O -0.03711 -0.10778 0.26643 20 O -0.03806 0.00176 -0.03395 21 O 0.03704 0.00666 -0.03536 22 O -0.06793 -0.18787 -0.27046 23 O 0.06834 0.13663 0.14048 24 O 0.00421 -0.00231 -0.01801 25 O 0.02721 0.06745 -0.09150 26 O -0.06314 -0.49988 0.03424 27 O -0.32925 0.19709 0.17830 28 O 0.21444 0.18261 0.01424 29 O -0.00074 0.00043 -0.35289 30 O -0.00538 -0.00049 0.50560 31 O -0.45747 0.00903 -0.65670 32 O 0.45743 0.01030 -0.65756 33 O -0.01479 0.00094 -0.20367 34 O -0.04241 0.00227 0.21902 35 O -0.03758 -0.00160 -0.03472 36 O 0.03651 -0.00663 -0.03645 37 O -0.04372 0.01049 -0.10786 38 O 0.03253 0.00169 0.19768 39 O 0.00333 0.00258 -0.01722 40 O 0.02920 -0.06301 -0.08823 41 O -0.28683 -0.19920 0.17607 42 O 0.21142 -0.18840 0.01634 43 O 0.00197 -0.00158 1.43222 44 O 0.00191 0.00138 1.43178 45 O 0.00237 0.00016 1.41025 46 Ru -0.00206 -0.00030 1.63570 47 Ru -0.00407 0.00073 -2.39698 48 Ru 0.00598 0.04856 0.23199 49 Ru 0.02056 -0.00003 -0.38784 50 Ru 0.01121 0.10028 -0.15803 51 Ru 0.00134 0.00088 0.00264 52 Ru 0.22875 0.34956 0.06314 53 Ru -0.37999 0.00210 -0.02689 54 Ru -0.00208 0.00031 1.63571 55 Ru -0.00307 0.03074 -2.37229 56 Ru 0.00572 -0.04934 0.23056 57 Ru 0.01152 0.08182 -0.33428 58 Ru 0.01198 -0.09901 -0.15783 59 Ru 0.02078 -0.00210 -0.21933 60 Ru 0.22454 -0.42917 0.00652 61 Ru -0.04579 0.40176 0.21050 62 Ru -0.00084 -0.00002 1.65095 63 Ru -0.00322 -0.03146 -2.37284 64 Ru 0.01750 0.00253 0.30159 65 Ru 0.01137 -0.08273 -0.33291 66 Ru 0.00485 0.00029 0.09566 67 Ru 0.02223 0.01215 -0.21405 68 Ru -0.04318 -0.41379 0.21794 69 O -0.01391 -0.01602 0.42799 70 O 0.19578 0.18027 0.02293 71 O 0.24188 -0.21674 0.07888 72 O 0.23259 0.08158 0.14140 73 Ti 0.14963 0.00442 0.17092 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196919 -0.000296 20.156567 ( 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 0.022013 -0.006493 23.335549 ( 0.0000, 0.0000, 0.0000) 9 O 3.201666 -0.009283 22.696113 ( 0.0000, 0.0000, 0.0000) 10 O 1.238696 1.554556 21.399216 ( 0.0000, 0.0000, 0.0000) 11 O 5.147264 1.554074 21.425648 ( 0.0000, 0.0000, 0.0000) 12 O 0.053136 0.034383 25.800399 ( 0.0000, 0.0000, 0.0000) 13 O 4.465558 1.556941 24.608964 ( 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 3.197023 3.108983 20.156524 ( 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 0.019993 3.117249 23.334329 ( 0.0000, 0.0000, 0.0000) 23 O 3.203511 3.120018 22.694314 ( 0.0000, 0.0000, 0.0000) 24 O 1.232030 4.673528 21.404778 ( 0.0000, 0.0000, 0.0000) 25 O 5.151847 4.666079 21.419153 ( 0.0000, 0.0000, 0.0000) 26 O 0.051709 3.077251 25.803553 ( 0.0000, 0.0000, 0.0000) 27 O 4.501638 4.621454 24.681161 ( 0.0000, 0.0000, 0.0000) 28 O 1.949806 4.686220 24.633553 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198817 6.217672 20.174908 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000137 6.218497 23.403291 ( 0.0000, 0.0000, 0.0000) 38 O 3.204852 6.217456 22.542986 ( 0.0000, 0.0000, 0.0000) 39 O 1.232023 7.761424 21.404880 ( 0.0000, 0.0000, 0.0000) 40 O 5.151693 7.769238 21.419829 ( 0.0000, 0.0000, 0.0000) 41 O 4.499851 7.819727 24.683234 ( 0.0000, 0.0000, 0.0000) 42 O 1.949099 7.750793 24.635992 ( 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 -0.004616 -0.010733 21.397604 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188557 1.554571 21.445563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204415 -0.016745 24.800505 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.041172 1.556601 24.687248 ( 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 -0.004880 3.119505 21.397002 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.190336 4.652415 21.428162 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205863 3.129633 24.802481 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.035576 4.554421 24.604865 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009140 6.217475 21.438693 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190068 7.783104 21.428678 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.034346 7.881754 24.605349 ( 0.0000, 0.0000, 0.0000) 69 O 3.255645 6.207567 26.628680 ( 0.0000, 0.0000, 0.0000) 70 O 3.016704 2.939954 26.474789 ( 0.0000, 0.0000, 0.0000) 71 O 3.009427 0.176034 26.472014 ( 0.0000, 0.0000, 0.0000) 72 O 1.972406 1.549046 24.400034 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.250858 6.218840 24.984284 ( 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 22:43:24 -1.56 +inf -532.635883 4 1 iter: 2 22:44:24 -0.56 -1.82 -810.556741 37 1 iter: 3 22:45:24 -1.16 -0.95 -545.439249 38 1 iter: 4 22:46:24 -1.26 -1.54 -530.124250 4 1 iter: 5 22:47:24 -1.95 -2.11 -529.653320 4 1 iter: 6 22:48:24 -2.40 -2.33 -529.458479 4 1 iter: 7 22:49:24 -2.41 -2.53 -529.348825 4 1 iter: 8 22:50:23 -2.93 -2.74 -529.332440 3 1 iter: 9 22:51:23 -3.28 -2.73 -529.342446 3 1 iter: 10 22:52:23 -3.44 -2.71 -529.294362 3 1 iter: 11 22:53:23 -3.49 -3.04 -529.301028 2 1 iter: 12 22:54:23 -3.86 -2.94 -529.301437 3 1 iter: 13 22:55:23 -4.15 -2.95 -529.292892 3 1 iter: 14 22:56:23 -4.34 -3.07 -529.284662 3 1 iter: 15 22:57:23 -4.57 -3.26 -529.285066 3 1 iter: 16 22:58:23 -4.51 -3.36 -529.281738 3 1 iter: 17 22:59:25 -4.92 -3.57 -529.282019 2 1 iter: 18 23:00:25 -5.18 -3.46 -529.281535 3 1 iter: 19 23:01:25 -5.53 -3.68 -529.281362 2 1 iter: 20 23:02:25 -5.32 -3.65 -529.281396 3 1 iter: 21 23:03:25 -5.22 -3.73 -529.283081 3 1 iter: 22 23:04:25 -5.78 -3.57 -529.281492 3 1 iter: 23 23:05:25 -6.05 -4.16 -529.281378 2 1 iter: 24 23:06:25 -6.17 -4.06 -529.281826 2 1 iter: 25 23:07:25 -6.39 -4.13 -529.281687 2 1 iter: 26 23:08:25 -6.65 -4.24 -529.281700 2 1 iter: 27 23:09:25 -6.23 -4.38 -529.281704 2 1 iter: 28 23:10:25 -6.27 -4.49 -529.281722 2 1 iter: 29 23:11:25 -6.50 -4.54 -529.281569 2 1 iter: 30 23:12:25 -6.98 -4.35 -529.281691 2 1 iter: 31 23:13:25 -7.38 -4.72 -529.281650 2 1 iter: 32 23:14:25 -7.69 -4.90 -529.281661 2 1 Converged after 32 iterations. Dipole moment: (-68.013364, -54.986557, -0.435348) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +427.917127 Potential: -588.431301 External: +0.000000 XC: -391.462860 Entropy (-ST): -1.762718 Local: +23.576733 -------------------------- Free energy: -530.163021 Extrapolated: -529.281661 Dipole-layer corrected work functions: 5.685737, 7.006546 eV Fermi level: -6.34614 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40177 0.42373 0 339 -6.35383 0.34614 0 340 -6.34407 0.32989 0 341 -6.29095 0.24361 1 338 -6.41988 0.45095 1 339 -6.39452 0.41243 1 340 -6.35659 0.35074 1 341 -6.32136 0.29224 No gap Forces in eV/Ang: 0 O -0.00136 -0.02329 -0.34508 1 O -0.00040 -0.00884 0.47734 2 O -0.45122 -0.00006 -0.66796 3 O 0.45100 -0.00007 -0.66811 4 O 0.00361 0.04683 -0.00729 5 O -0.03253 0.11839 0.18759 6 O 0.01582 -0.00005 -0.05620 7 O -0.01810 0.00012 -0.06473 8 O -0.09296 0.15412 -0.09964 9 O 0.07862 -0.08129 0.11147 10 O 0.05895 0.00185 -0.01544 11 O -0.04736 0.00016 -0.11057 12 O 0.01823 0.23616 -0.13788 13 O -0.28025 0.00863 -0.07847 14 O -0.00133 0.02321 -0.34594 15 O -0.00046 0.00895 0.47683 16 O -0.45790 -0.01025 -0.65766 17 O 0.45810 -0.01111 -0.65860 18 O 0.00450 -0.04443 -0.00616 19 O -0.03227 -0.11924 0.18317 20 O -0.03625 0.00197 -0.03515 21 O 0.03548 0.00426 -0.03618 22 O -0.07342 -0.16229 -0.09740 23 O 0.05438 0.05882 0.14231 24 O 0.02026 -0.04064 -0.03284 25 O 0.00909 0.03992 -0.10826 26 O 0.02867 -0.24562 -0.12278 27 O -0.22334 0.13693 0.07637 28 O 0.17428 0.03542 0.04395 29 O -0.00091 0.00047 -0.34781 30 O -0.00450 -0.00043 0.49298 31 O -0.45800 0.01027 -0.65771 32 O 0.45824 0.01113 -0.65868 33 O -0.00928 0.00274 -0.22688 34 O -0.03559 0.00283 0.23276 35 O -0.03588 -0.00181 -0.03583 36 O 0.03508 -0.00427 -0.03717 37 O -0.05787 0.00719 -0.02927 38 O 0.01694 0.00274 0.26327 39 O 0.01982 0.04271 -0.03207 40 O 0.01150 -0.03744 -0.10850 41 O -0.19834 -0.16762 0.07992 42 O 0.17913 -0.04838 0.05194 43 O 0.00148 0.00024 1.43094 44 O 0.00146 -0.00037 1.43052 45 O 0.00241 0.00015 1.40428 46 Ru -0.00180 -0.00045 1.63815 47 Ru -0.00213 0.00058 -2.40768 48 Ru 0.00780 0.06786 0.17830 49 Ru 0.01589 -0.00024 -0.42970 50 Ru 0.02150 0.04696 -0.05468 51 Ru -0.01459 -0.00042 0.05236 52 Ru 0.08059 0.09130 0.03316 53 Ru -0.15948 -0.00038 -0.01970 54 Ru -0.00182 0.00046 1.63819 55 Ru -0.00302 0.03675 -2.37743 56 Ru 0.00773 -0.06882 0.17683 57 Ru 0.00938 0.10904 -0.34753 58 Ru 0.02313 -0.04602 -0.05482 59 Ru 0.01571 0.11440 -0.07258 60 Ru 0.07683 -0.13580 -0.01266 61 Ru 0.02343 0.30182 0.32107 62 Ru -0.00052 -0.00005 1.65286 63 Ru -0.00312 -0.03733 -2.37797 64 Ru 0.01368 0.00230 0.23754 65 Ru 0.00934 -0.11014 -0.34594 66 Ru 0.02241 0.00049 0.00190 67 Ru 0.01868 -0.11205 -0.07019 68 Ru 0.03483 -0.30661 0.32552 69 O -0.01587 -0.01186 0.24143 70 O 0.11722 0.10773 -0.05221 71 O 0.13438 -0.08149 -0.03303 72 O 0.04638 0.10550 0.46118 73 Ti 0.00793 -0.00644 0.13763 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197304 0.000832 20.155606 ( 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 0.017795 -0.003617 23.329883 ( 0.0000, 0.0000, 0.0000) 9 O 3.204556 -0.013686 22.698626 ( 0.0000, 0.0000, 0.0000) 10 O 1.239311 1.554622 21.399756 ( 0.0000, 0.0000, 0.0000) 11 O 5.146474 1.554053 21.423364 ( 0.0000, 0.0000, 0.0000) 12 O 0.050008 0.044211 25.799402 ( 0.0000, 0.0000, 0.0000) 13 O 4.457332 1.557369 24.608034 ( 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 3.197445 3.107899 20.155566 ( 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 0.016264 3.114259 23.328686 ( 0.0000, 0.0000, 0.0000) 23 O 3.205869 3.123947 22.697567 ( 0.0000, 0.0000, 0.0000) 24 O 1.232266 4.673270 21.403923 ( 0.0000, 0.0000, 0.0000) 25 O 5.152577 4.667977 21.415987 ( 0.0000, 0.0000, 0.0000) 26 O 0.048782 3.067169 25.802753 ( 0.0000, 0.0000, 0.0000) 27 O 4.496192 4.625185 24.687462 ( 0.0000, 0.0000, 0.0000) 28 O 1.953400 4.689098 24.635148 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198293 6.217734 20.168883 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001990 6.218740 23.402795 ( 0.0000, 0.0000, 0.0000) 38 O 3.205816 6.217531 22.543734 ( 0.0000, 0.0000, 0.0000) 39 O 1.232239 7.761713 21.404052 ( 0.0000, 0.0000, 0.0000) 40 O 5.152475 7.767429 21.416713 ( 0.0000, 0.0000, 0.0000) 41 O 4.495154 7.815726 24.689618 ( 0.0000, 0.0000, 0.0000) 42 O 1.952773 7.747772 24.637710 ( 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 -0.004355 -0.009452 21.394053 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188624 1.554587 21.446782 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207139 -0.012426 24.802986 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.034194 1.556618 24.684805 ( 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 -0.004600 3.118258 21.393432 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191046 4.653357 21.423627 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208528 3.123810 24.803708 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.035411 4.559361 24.609403 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.008662 6.217482 21.440613 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190834 7.782313 21.424246 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.034340 7.876722 24.610068 ( 0.0000, 0.0000, 0.0000) 69 O 3.255300 6.207292 26.640978 ( 0.0000, 0.0000, 0.0000) 70 O 3.024903 2.947735 26.477101 ( 0.0000, 0.0000, 0.0000) 71 O 3.018047 0.168741 26.474988 ( 0.0000, 0.0000, 0.0000) 72 O 1.975047 1.550552 24.401613 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.253922 6.218816 24.993089 ( 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 23:16:37 -2.33 +inf -529.384372 3 1 iter: 2 23:17:38 -2.65 -2.71 -533.307906 3 1 iter: 3 23:18:38 -2.87 -1.81 -529.342988 3 1 iter: 4 23:19:38 -3.50 -2.84 -529.334479 3 1 iter: 5 23:20:38 -4.29 -2.92 -529.320047 3 1 iter: 6 23:21:38 -4.57 -3.29 -529.319848 3 1 iter: 7 23:22:38 -4.54 -3.23 -529.314969 2 1 iter: 8 23:23:37 -4.77 -3.54 -529.315359 2 1 iter: 9 23:24:37 -5.04 -3.60 -529.314717 2 1 iter: 10 23:25:37 -5.08 -3.72 -529.316659 2 1 iter: 11 23:26:37 -5.13 -3.50 -529.313895 3 1 iter: 12 23:27:37 -5.56 -3.70 -529.314670 3 1 iter: 13 23:28:37 -5.95 -3.95 -529.314622 2 1 iter: 14 23:29:37 -6.26 -3.89 -529.314035 2 1 iter: 15 23:30:37 -6.62 -4.00 -529.314101 2 1 iter: 16 23:31:37 -6.93 -4.13 -529.314167 2 1 iter: 17 23:32:37 -6.95 -4.26 -529.314178 2 1 iter: 18 23:33:37 -6.59 -4.31 -529.314934 2 1 iter: 19 23:34:37 -6.84 -4.01 -529.314576 2 1 iter: 20 23:35:37 -6.94 -4.22 -529.314182 2 1 iter: 21 23:36:37 -6.91 -4.17 -529.314479 2 1 iter: 22 23:37:37 -7.38 -4.49 -529.314459 2 1 iter: 23 23:38:37 -7.79 -4.57 -529.314404 2 1 Converged after 23 iterations. Dipole moment: (-67.026698, -55.987831, -0.439283) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +426.177159 Potential: -587.062953 External: +0.000000 XC: -391.141658 Entropy (-ST): -1.757156 Local: +23.591626 -------------------------- Free energy: -530.192983 Extrapolated: -529.314404 Dipole-layer corrected work functions: 5.685183, 7.017929 eV Fermi level: -6.35156 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40686 0.42323 0 339 -6.36064 0.34847 0 340 -6.34512 0.32261 0 341 -6.29534 0.24204 1 338 -6.42026 0.44354 1 339 -6.39926 0.41136 1 340 -6.36211 0.35090 1 341 -6.32769 0.29374 No gap Forces in eV/Ang: 0 O -0.00111 -0.02468 -0.34274 1 O -0.00071 -0.01002 0.47404 2 O -0.45093 -0.00006 -0.66715 3 O 0.45039 -0.00006 -0.66732 4 O -0.00174 0.03728 0.00792 5 O -0.02936 0.12969 0.15547 6 O 0.01703 0.00002 -0.05813 7 O -0.01875 0.00018 -0.06479 8 O -0.10900 0.03876 0.05453 9 O 0.07256 -0.06219 0.07999 10 O 0.06450 0.00083 -0.03235 11 O -0.04850 0.00094 -0.11192 12 O 0.01681 0.09261 -0.17984 13 O -0.14336 -0.00454 -0.05557 14 O -0.00108 0.02457 -0.34363 15 O -0.00077 0.01006 0.47327 16 O -0.45676 -0.01057 -0.65706 17 O 0.45718 -0.01136 -0.65803 18 O -0.00180 -0.03428 0.00874 19 O -0.02937 -0.13014 0.15078 20 O -0.03381 -0.00052 -0.03562 21 O 0.03290 0.00113 -0.03662 22 O -0.09380 -0.04530 0.05391 23 O 0.05609 0.05418 0.09748 24 O 0.02712 -0.03964 -0.03345 25 O 0.00692 0.01865 -0.09727 26 O 0.03247 -0.09897 -0.16666 27 O -0.07429 0.06646 0.04574 28 O 0.07686 -0.03431 0.06619 29 O -0.00107 0.00052 -0.34541 30 O -0.00434 -0.00031 0.48386 31 O -0.45687 0.01060 -0.65709 32 O 0.45733 0.01140 -0.65807 33 O -0.01454 0.00188 -0.16289 34 O -0.03077 0.00286 0.24486 35 O -0.03347 0.00070 -0.03625 36 O 0.03257 -0.00114 -0.03757 37 O -0.05163 0.00439 0.03190 38 O 0.01438 0.00274 0.16628 39 O 0.02710 0.04200 -0.03284 40 O 0.00879 -0.01813 -0.10010 41 O -0.07697 -0.11519 0.04449 42 O 0.09316 0.02048 0.07626 43 O 0.00135 0.00123 1.43560 44 O 0.00137 -0.00132 1.43527 45 O 0.00230 0.00012 1.40830 46 Ru -0.00168 -0.00098 1.63597 47 Ru -0.00152 0.00038 -2.40509 48 Ru 0.00895 0.07849 0.17310 49 Ru 0.01312 -0.00041 -0.44245 50 Ru 0.01248 -0.00346 0.00893 51 Ru -0.00318 -0.00039 0.07552 52 Ru -0.02321 -0.09256 -0.01660 53 Ru -0.04601 0.00511 -0.06302 54 Ru -0.00170 0.00097 1.63603 55 Ru -0.00301 0.03857 -2.37424 56 Ru 0.00903 -0.07932 0.17202 57 Ru 0.00812 0.12216 -0.35593 58 Ru 0.01471 0.00440 0.00922 59 Ru 0.01623 0.09835 0.02449 60 Ru -0.03262 0.08372 -0.03103 61 Ru 0.03907 0.11368 0.23164 62 Ru -0.00036 -0.00005 1.65058 63 Ru -0.00307 -0.03898 -2.37473 64 Ru 0.01320 0.00191 0.19241 65 Ru 0.00810 -0.12318 -0.35424 66 Ru 0.02617 0.00090 -0.03538 67 Ru 0.01901 -0.10208 0.02324 68 Ru 0.05157 -0.11856 0.23094 69 O 0.01103 -0.00168 0.14424 70 O 0.09956 0.06649 0.00208 71 O 0.11831 -0.08538 0.01899 72 O -0.02203 0.07590 0.46887 73 Ti -0.04632 -0.01214 0.21263 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197608 0.002634 20.154975 ( 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 0.011421 -0.000606 23.326544 ( 0.0000, 0.0000, 0.0000) 9 O 3.208818 -0.019176 22.702756 ( 0.0000, 0.0000, 0.0000) 10 O 1.241164 1.554698 21.399553 ( 0.0000, 0.0000, 0.0000) 11 O 5.144798 1.554056 21.418836 ( 0.0000, 0.0000, 0.0000) 12 O 0.047494 0.055253 25.794652 ( 0.0000, 0.0000, 0.0000) 13 O 4.446935 1.557623 24.606182 ( 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 3.197778 3.106205 20.154948 ( 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 0.010683 3.111001 23.325341 ( 0.0000, 0.0000, 0.0000) 23 O 3.209318 3.128912 22.702692 ( 0.0000, 0.0000, 0.0000) 24 O 1.233113 4.672243 21.402430 ( 0.0000, 0.0000, 0.0000) 25 O 5.153444 4.670071 21.410998 ( 0.0000, 0.0000, 0.0000) 26 O 0.046866 3.055726 25.798418 ( 0.0000, 0.0000, 0.0000) 27 O 4.489807 4.630024 24.694220 ( 0.0000, 0.0000, 0.0000) 28 O 1.958245 4.691093 24.638146 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197431 6.217823 20.160094 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004757 6.219058 23.402977 ( 0.0000, 0.0000, 0.0000) 38 O 3.207009 6.217657 22.548051 ( 0.0000, 0.0000, 0.0000) 39 O 1.233069 7.762820 21.402597 ( 0.0000, 0.0000, 0.0000) 40 O 5.153428 7.765420 21.411699 ( 0.0000, 0.0000, 0.0000) 41 O 4.489269 7.809485 24.696387 ( 0.0000, 0.0000, 0.0000) 42 O 1.958133 7.745352 24.641042 ( 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 -0.003928 -0.008420 21.391076 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188752 1.554594 21.449532 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209220 -0.010553 24.804558 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.026370 1.556755 24.680933 ( 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 -0.004104 3.117281 21.390447 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192093 4.655946 21.420075 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.210264 3.120379 24.803949 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.035898 4.566048 24.618118 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.007674 6.217511 21.441612 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191990 7.779763 21.420743 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.035238 7.869820 24.618910 ( 0.0000, 0.0000, 0.0000) 69 O 3.255390 6.207103 26.655602 ( 0.0000, 0.0000, 0.0000) 70 O 3.034564 2.956089 26.479565 ( 0.0000, 0.0000, 0.0000) 71 O 3.028615 0.159976 26.478545 ( 0.0000, 0.0000, 0.0000) 72 O 1.977416 1.553605 24.413572 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.255618 6.218517 25.005854 ( 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 23:40:48 -2.15 +inf -529.688338 3 1 iter: 2 23:41:48 -1.91 -2.31 -560.513495 4 1 iter: 3 23:42:48 -2.14 -1.38 -529.695246 4 1 iter: 4 23:43:48 -2.88 -2.35 -529.380135 4 1 iter: 5 23:44:48 -3.38 -2.88 -529.357623 3 1 iter: 6 23:45:48 -3.84 -3.00 -529.348294 3 1 iter: 7 23:46:48 -4.30 -3.27 -529.346168 2 1 iter: 8 23:47:48 -4.40 -3.33 -529.349584 2 1 iter: 9 23:48:48 -4.67 -3.20 -529.343196 2 1 iter: 10 23:49:48 -5.19 -3.50 -529.342751 3 1 iter: 11 23:50:48 -5.23 -3.55 -529.346332 3 1 iter: 12 23:51:51 -4.88 -3.36 -529.342143 3 1 iter: 13 23:52:52 -5.32 -3.76 -529.341636 3 1 iter: 14 23:53:52 -5.75 -3.77 -529.341664 2 1 iter: 15 23:54:52 -6.24 -4.00 -529.341927 2 1 iter: 16 23:55:52 -6.38 -4.13 -529.341675 2 1 iter: 17 23:56:52 -6.56 -4.05 -529.341862 2 1 iter: 18 23:57:52 -6.65 -4.21 -529.342087 2 1 iter: 19 23:58:52 -6.75 -4.23 -529.341985 2 1 iter: 20 23:59:52 -6.83 -4.43 -529.341888 2 1 iter: 21 00:00:52 -6.98 -4.43 -529.342229 2 1 iter: 22 00:01:52 -7.56 -4.44 -529.342129 2 1 Converged after 22 iterations. Dipole moment: (-65.892666, -56.803714, -0.441832) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +424.234561 Potential: -585.492579 External: +0.000000 XC: -390.811929 Entropy (-ST): -1.750441 Local: +23.603040 -------------------------- Free energy: -530.217349 Extrapolated: -529.342129 Dipole-layer corrected work functions: 5.685614, 7.026093 eV Fermi level: -6.35585 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41107 0.42310 0 339 -6.36816 0.35381 0 340 -6.34389 0.31342 0 341 -6.29870 0.24059 1 338 -6.41890 0.43506 1 339 -6.40087 0.40712 1 340 -6.36608 0.35037 1 341 -6.33300 0.29541 No gap Forces in eV/Ang: 0 O -0.00075 -0.02555 -0.33808 1 O -0.00100 -0.01137 0.47096 2 O -0.45133 -0.00002 -0.66869 3 O 0.45037 -0.00001 -0.66886 4 O -0.00676 0.01469 0.03462 5 O -0.02373 0.14189 0.12694 6 O 0.01765 0.00012 -0.06245 7 O -0.01887 0.00026 -0.06662 8 O -0.09760 -0.07110 0.15284 9 O 0.05724 -0.02929 0.02967 10 O 0.04396 -0.00052 -0.02891 11 O -0.02716 0.00222 -0.08419 12 O -0.00506 -0.12260 -0.18871 13 O 0.01641 -0.01943 -0.02107 14 O -0.00071 0.02544 -0.33907 15 O -0.00109 0.01133 0.47002 16 O -0.45577 -0.01075 -0.65909 17 O 0.45655 -0.01142 -0.65997 18 O -0.00787 -0.01239 0.03470 19 O -0.02408 -0.14166 0.12239 20 O -0.03057 -0.00526 -0.03822 21 O 0.02922 -0.00433 -0.03935 22 O -0.08769 0.06853 0.15173 23 O 0.05125 0.03160 0.02175 24 O 0.02875 -0.02591 -0.02114 25 O 0.01634 -0.00193 -0.07323 26 O 0.00548 0.12512 -0.18023 27 O 0.10308 -0.00558 0.05312 28 O -0.04317 -0.07974 0.09411 29 O -0.00138 0.00062 -0.34260 30 O -0.00395 -0.00015 0.47344 31 O -0.45591 0.01075 -0.65907 32 O 0.45670 0.01142 -0.65998 33 O -0.01362 -0.00010 0.03276 34 O -0.02154 0.00290 0.25786 35 O -0.03033 0.00547 -0.03871 36 O 0.02900 0.00438 -0.04017 37 O -0.02817 -0.00028 0.09809 38 O 0.00042 0.00103 0.05119 39 O 0.02923 0.02826 -0.02090 40 O 0.01747 0.00117 -0.07553 41 O 0.08075 -0.04420 0.05968 42 O -0.03381 0.07095 0.10100 43 O 0.00117 0.00273 1.43451 44 O 0.00120 -0.00273 1.43431 45 O 0.00207 0.00001 1.40691 46 Ru -0.00149 -0.00178 1.63275 47 Ru -0.00072 0.00015 -2.40808 48 Ru 0.00981 0.09147 0.17956 49 Ru 0.00947 -0.00055 -0.45014 50 Ru -0.00189 -0.04665 0.06518 51 Ru 0.01963 0.00111 0.06848 52 Ru -0.11757 -0.22489 0.00473 53 Ru 0.04995 0.00724 -0.14047 54 Ru -0.00150 0.00180 1.63287 55 Ru -0.00300 0.04097 -2.37808 56 Ru 0.01012 -0.09179 0.17893 57 Ru 0.00673 0.13212 -0.36395 58 Ru -0.00019 0.04729 0.06570 59 Ru 0.01805 0.04004 0.10349 60 Ru -0.12980 0.26054 0.02134 61 Ru 0.02571 -0.07287 0.08516 62 Ru -0.00020 -0.00009 1.64731 63 Ru -0.00302 -0.04119 -2.37838 64 Ru 0.01204 0.00132 0.12559 65 Ru 0.00676 -0.13316 -0.36204 66 Ru 0.02784 0.00104 -0.06194 67 Ru 0.01950 -0.04846 0.09698 68 Ru 0.03491 0.06690 0.08068 69 O -0.01283 0.03447 0.10589 70 O 0.06783 0.01732 0.04280 71 O 0.10184 -0.04660 0.04917 72 O -0.06608 0.02455 0.35911 73 Ti -0.07958 -0.01763 0.25416 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197668 0.003816 20.155230 ( 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 0.006411 -0.000120 23.327005 ( 0.0000, 0.0000, 0.0000) 9 O 3.212059 -0.022666 22.705465 ( 0.0000, 0.0000, 0.0000) 10 O 1.242767 1.554730 21.399067 ( 0.0000, 0.0000, 0.0000) 11 O 5.143546 1.554095 21.415096 ( 0.0000, 0.0000, 0.0000) 12 O 0.045909 0.059173 25.789127 ( 0.0000, 0.0000, 0.0000) 13 O 4.441463 1.557452 24.604903 ( 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 3.197836 3.105115 20.155210 ( 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 0.006266 3.110349 23.325788 ( 0.0000, 0.0000, 0.0000) 23 O 3.212028 3.132139 22.705783 ( 0.0000, 0.0000, 0.0000) 24 O 1.234025 4.671325 21.401317 ( 0.0000, 0.0000, 0.0000) 25 O 5.154242 4.671212 21.407112 ( 0.0000, 0.0000, 0.0000) 26 O 0.045752 3.051652 25.793253 ( 0.0000, 0.0000, 0.0000) 27 O 4.488017 4.632628 24.699001 ( 0.0000, 0.0000, 0.0000) 28 O 1.960155 4.691054 24.641356 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196747 6.217866 20.156277 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006664 6.219222 23.404628 ( 0.0000, 0.0000, 0.0000) 38 O 3.207636 6.217736 22.551168 ( 0.0000, 0.0000, 0.0000) 39 O 1.233981 7.763819 21.401508 ( 0.0000, 0.0000, 0.0000) 40 O 5.154289 7.764317 21.407772 ( 0.0000, 0.0000, 0.0000) 41 O 4.487419 7.805369 24.701326 ( 0.0000, 0.0000, 0.0000) 42 O 1.960414 7.745044 24.644528 ( 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 -0.003765 -0.008559 21.390413 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189215 1.554621 21.452018 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208579 -0.012814 24.805784 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.022633 1.556918 24.676357 ( 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 -0.003879 3.117459 21.389785 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192980 4.657792 21.419655 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.209218 3.122327 24.804716 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.036418 4.568528 24.624004 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.006698 6.217543 21.441244 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192956 7.777810 21.420238 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.036110 7.867126 24.624797 ( 0.0000, 0.0000, 0.0000) 69 O 3.255054 6.207655 26.665852 ( 0.0000, 0.0000, 0.0000) 70 O 3.041012 2.961001 26.481546 ( 0.0000, 0.0000, 0.0000) 71 O 3.036163 0.154467 26.481232 ( 0.0000, 0.0000, 0.0000) 72 O 1.977889 1.555642 24.425469 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.255381 6.218075 25.016755 ( 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 00:04:03 -2.54 +inf -529.492910 3 1 iter: 2 00:05:04 -2.34 -2.51 -541.569394 4 1 iter: 3 00:06:04 -2.54 -1.57 -529.464473 4 1 iter: 4 00:07:04 -3.28 -2.56 -529.389876 4 1 iter: 5 00:08:04 -3.95 -2.94 -529.371007 3 1 iter: 6 00:09:04 -4.20 -3.13 -529.361222 3 1 iter: 7 00:10:04 -4.76 -3.52 -529.360721 2 1 iter: 8 00:11:04 -4.95 -3.55 -529.359843 2 1 iter: 9 00:12:04 -5.19 -3.66 -529.358794 2 1 iter: 10 00:13:04 -5.74 -3.63 -529.359327 2 1 iter: 11 00:14:04 -5.69 -3.71 -529.362222 3 1 iter: 12 00:15:04 -5.47 -3.48 -529.359058 3 1 iter: 13 00:16:04 -5.67 -4.15 -529.359133 2 1 iter: 14 00:17:04 -6.16 -4.14 -529.358904 2 1 iter: 15 00:18:04 -6.78 -4.30 -529.359266 2 1 iter: 16 00:19:04 -6.71 -4.13 -529.358762 2 1 iter: 17 00:20:03 -6.79 -4.24 -529.358861 2 1 iter: 18 00:21:03 -6.75 -4.35 -529.359029 2 1 iter: 19 00:22:03 -6.97 -4.62 -529.359213 2 1 iter: 20 00:23:03 -7.37 -4.49 -529.358986 2 1 iter: 21 00:24:03 -7.57 -4.81 -529.359149 2 1 Converged after 21 iterations. Dipole moment: (-65.128009, -56.708887, -0.441804) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +423.717847 Potential: -585.083810 External: +0.000000 XC: -390.726857 Entropy (-ST): -1.747038 Local: +23.607190 -------------------------- Free energy: -530.232668 Extrapolated: -529.359149 Dipole-layer corrected work functions: 5.685032, 7.025429 eV Fermi level: -6.35523 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41030 0.42287 0 339 -6.36997 0.35786 0 340 -6.34054 0.30889 0 341 -6.29813 0.24067 1 338 -6.41668 0.43264 1 339 -6.39767 0.40303 1 340 -6.36509 0.34975 1 341 -6.33242 0.29548 No gap Forces in eV/Ang: 0 O -0.00043 -0.02577 -0.33705 1 O -0.00107 -0.01205 0.47075 2 O -0.45179 -0.00001 -0.66637 3 O 0.45052 -0.00000 -0.66650 4 O -0.00818 -0.00301 0.04809 5 O -0.01901 0.14638 0.11966 6 O 0.01746 0.00015 -0.06679 7 O -0.01860 0.00026 -0.06953 8 O -0.06669 -0.09879 0.15113 9 O 0.03742 0.00295 0.01238 10 O 0.01954 -0.00119 -0.00741 11 O -0.00779 0.00306 -0.04770 12 O -0.00992 -0.18025 -0.14364 13 O 0.05928 -0.02295 -0.02334 14 O -0.00038 0.02568 -0.33812 15 O -0.00119 0.01195 0.46996 16 O -0.45543 -0.01079 -0.65697 17 O 0.45645 -0.01133 -0.65774 18 O -0.00954 0.00411 0.04800 19 O -0.01961 -0.14571 0.11545 20 O -0.02968 -0.00778 -0.04093 21 O 0.02789 -0.00725 -0.04227 22 O -0.06453 0.09736 0.14618 23 O 0.03720 0.00341 -0.00805 24 O 0.02268 -0.01399 -0.00341 25 O 0.02228 -0.00819 -0.05284 26 O -0.00636 0.18677 -0.14748 27 O 0.13650 -0.01012 0.06575 28 O -0.08732 -0.06668 0.10493 29 O -0.00163 0.00068 -0.34301 30 O -0.00353 -0.00004 0.46954 31 O -0.45557 0.01078 -0.65694 32 O 0.45661 0.01133 -0.65774 33 O -0.00850 -0.00070 0.12356 34 O -0.01302 0.00298 0.25957 35 O -0.02954 0.00805 -0.04133 36 O 0.02778 0.00739 -0.04296 37 O -0.00655 -0.00254 0.10427 38 O -0.00675 -0.00065 -0.00006 39 O 0.02329 0.01615 -0.00336 40 O 0.02439 0.00529 -0.05654 41 O 0.12154 -0.01805 0.07365 42 O -0.08415 0.06253 0.10803 43 O 0.00105 0.00356 1.43554 44 O 0.00107 -0.00355 1.43544 45 O 0.00188 -0.00003 1.40801 46 Ru -0.00134 -0.00207 1.63429 47 Ru -0.00014 0.00002 -2.40657 48 Ru 0.00964 0.09818 0.19130 49 Ru 0.00737 -0.00063 -0.44799 50 Ru -0.00646 -0.04481 0.06627 51 Ru 0.03501 0.00088 0.03312 52 Ru -0.10457 -0.19683 0.03542 53 Ru 0.05927 0.00453 -0.13828 54 Ru -0.00133 0.00209 1.63444 55 Ru -0.00298 0.04201 -2.37683 56 Ru 0.01009 -0.09805 0.19069 57 Ru 0.00605 0.13280 -0.36602 58 Ru -0.00569 0.04527 0.06667 59 Ru 0.01981 -0.00525 0.11941 60 Ru -0.11392 0.23938 0.05793 61 Ru -0.00541 -0.09070 0.00498 62 Ru -0.00012 -0.00009 1.64880 63 Ru -0.00300 -0.04213 -2.37698 64 Ru 0.01027 0.00104 0.09965 65 Ru 0.00615 -0.13387 -0.36397 66 Ru 0.02511 0.00098 -0.05534 67 Ru 0.02009 -0.00142 0.11252 68 Ru -0.00259 0.08445 -0.00014 69 O -0.02716 0.06043 0.14722 70 O 0.06771 0.02012 0.05165 71 O 0.07750 -0.02674 0.06513 72 O -0.09119 0.00458 0.32671 73 Ti -0.06859 -0.01696 0.25460 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197756 0.006939 20.156971 ( 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 -0.009943 -0.001341 23.329909 ( 0.0000, 0.0000, 0.0000) 9 O 3.222428 -0.033128 22.713382 ( 0.0000, 0.0000, 0.0000) 10 O 1.247235 1.554795 21.398293 ( 0.0000, 0.0000, 0.0000) 11 O 5.140102 1.554286 21.403839 ( 0.0000, 0.0000, 0.0000) 12 O 0.039558 0.067480 25.771287 ( 0.0000, 0.0000, 0.0000) 13 O 4.426288 1.556510 24.600625 ( 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 3.197891 3.102258 20.156961 ( 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 -0.008470 3.111090 23.328438 ( 0.0000, 0.0000, 0.0000) 23 O 3.220930 3.142006 22.714210 ( 0.0000, 0.0000, 0.0000) 24 O 1.236977 4.668747 21.398280 ( 0.0000, 0.0000, 0.0000) 25 O 5.157376 4.674719 21.394551 ( 0.0000, 0.0000, 0.0000) 26 O 0.040663 3.043138 25.776110 ( 0.0000, 0.0000, 0.0000) 27 O 4.485935 4.640386 24.716678 ( 0.0000, 0.0000, 0.0000) 28 O 1.962939 4.690489 24.653620 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194569 6.217974 20.148836 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012237 6.219641 23.411995 ( 0.0000, 0.0000, 0.0000) 38 O 3.209447 6.217926 22.557241 ( 0.0000, 0.0000, 0.0000) 39 O 1.236942 7.766675 21.398544 ( 0.0000, 0.0000, 0.0000) 40 O 5.157688 7.760820 21.394995 ( 0.0000, 0.0000, 0.0000) 41 O 4.485197 7.793248 24.719673 ( 0.0000, 0.0000, 0.0000) 42 O 1.964173 7.744642 24.657580 ( 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 -0.003551 -0.009732 21.388902 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.191768 1.554710 21.459322 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205065 -0.022108 24.811810 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.012016 1.557405 24.659353 ( 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 -0.003493 3.118760 21.388273 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196209 4.661899 21.420215 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204406 3.131432 24.809807 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.037026 4.573082 24.639196 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003311 6.217653 21.439835 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196399 7.773340 21.420429 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.037643 7.861832 24.639915 ( 0.0000, 0.0000, 0.0000) 69 O 3.253115 6.211087 26.703251 ( 0.0000, 0.0000, 0.0000) 70 O 3.063969 2.978509 26.489745 ( 0.0000, 0.0000, 0.0000) 71 O 3.061820 0.135915 26.492059 ( 0.0000, 0.0000, 0.0000) 72 O 1.976960 1.561114 24.463972 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.254634 6.216480 25.056716 ( 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 00:26:14 -1.54 +inf -529.598891 3 1 iter: 2 00:27:15 -2.26 -2.51 -529.865434 4 1 iter: 3 00:28:15 -2.82 -2.23 -529.448818 4 1 iter: 4 00:29:15 -3.30 -2.66 -529.684599 3 1 iter: 5 00:30:15 -3.72 -2.38 -529.406876 3 1 iter: 6 00:31:15 -4.04 -2.88 -529.399423 3 1 iter: 7 00:32:15 -4.19 -3.05 -529.392903 2 1 iter: 8 00:33:15 -4.63 -3.21 -529.391737 2 1 iter: 9 00:34:15 -4.48 -3.30 -529.392708 3 1 iter: 10 00:35:15 -4.55 -3.34 -529.393437 3 1 iter: 11 00:36:15 -4.59 -3.22 -529.390398 3 1 iter: 12 00:37:15 -5.06 -3.54 -529.396009 2 1 iter: 13 00:38:16 -5.52 -3.34 -529.390811 2 1 iter: 14 00:39:16 -5.83 -3.81 -529.391040 2 1 iter: 15 00:40:16 -5.67 -3.88 -529.391786 2 1 iter: 16 00:41:16 -5.86 -3.82 -529.391444 3 1 iter: 17 00:42:16 -6.26 -3.79 -529.391212 2 1 iter: 18 00:43:16 -6.21 -4.02 -529.392031 2 1 iter: 19 00:44:16 -6.17 -3.80 -529.390731 2 1 iter: 20 00:45:16 -6.27 -4.22 -529.390837 2 1 iter: 21 00:46:16 -6.65 -4.41 -529.390993 2 1 iter: 22 00:47:16 -6.84 -4.33 -529.390787 2 1 iter: 23 00:48:16 -7.11 -4.27 -529.390728 2 1 iter: 24 00:49:16 -6.97 -4.38 -529.390879 2 1 iter: 25 00:50:16 -6.88 -4.51 -529.390695 2 1 iter: 26 00:51:16 -7.20 -4.63 -529.390626 2 1 iter: 27 00:52:16 -7.66 -4.51 -529.390735 2 1 Converged after 27 iterations. Dipole moment: (-62.393326, -55.590534, -0.439793) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +422.566167 Potential: -584.146005 External: +0.000000 XC: -390.553933 Entropy (-ST): -1.740281 Local: +23.613176 -------------------------- Free energy: -530.260875 Extrapolated: -529.390735 Dipole-layer corrected work functions: 5.685629, 7.019924 eV Fermi level: -6.35278 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40660 0.42094 0 339 -6.37750 0.37434 0 340 -6.33074 0.29676 0 341 -6.29651 0.24195 1 338 -6.41233 0.42976 1 339 -6.38814 0.39167 1 340 -6.36061 0.34639 1 341 -6.32922 0.29425 No gap Forces in eV/Ang: 0 O 0.00035 -0.02605 -0.33445 1 O -0.00115 -0.01346 0.47329 2 O -0.45359 0.00003 -0.66528 3 O 0.45149 0.00003 -0.66527 4 O -0.00914 -0.05135 0.06271 5 O -0.00431 0.15746 0.09541 6 O 0.01678 0.00023 -0.07607 7 O -0.01767 0.00024 -0.07531 8 O 0.03840 -0.17120 0.09911 9 O -0.08281 0.11783 -0.05343 10 O -0.04411 -0.00311 0.06838 11 O 0.04059 0.00341 0.04559 12 O -0.03586 -0.33818 0.04223 13 O 0.24768 -0.02025 -0.01438 14 O 0.00045 0.02598 -0.33579 15 O -0.00130 0.01328 0.47300 16 O -0.45521 -0.01082 -0.65659 17 O 0.45693 -0.01093 -0.65706 18 O -0.01122 0.04916 0.06135 19 O -0.00535 -0.15577 0.09181 20 O -0.02861 -0.01280 -0.04329 21 O 0.02582 -0.01378 -0.04614 22 O 0.02019 0.17918 0.09011 23 O -0.06511 -0.10240 -0.09288 24 O -0.00072 0.01537 0.04929 25 O -0.02661 -0.03225 0.02398 26 O -0.03879 0.33575 0.05312 27 O 0.11722 -0.01630 0.04322 28 O -0.14611 0.01343 0.08984 29 O -0.00247 0.00084 -0.34270 30 O -0.00200 0.00018 0.46351 31 O -0.45540 0.01078 -0.65653 32 O 0.45711 0.01089 -0.65705 33 O 0.00410 -0.00326 0.25825 34 O 0.01234 0.00294 0.25800 35 O -0.02871 0.01324 -0.04354 36 O 0.02597 0.01419 -0.04658 37 O 0.06257 -0.00602 0.03417 38 O -0.01002 -0.00506 -0.11028 39 O -0.00061 -0.01366 0.04893 40 O -0.02782 0.02975 0.02047 41 O 0.11580 0.05446 0.05969 42 O -0.15092 -0.00893 0.07510 43 O 0.00057 0.00532 1.43269 44 O 0.00056 -0.00529 1.43277 45 O 0.00128 -0.00017 1.40428 46 Ru -0.00074 -0.00282 1.63306 47 Ru 0.00153 -0.00022 -2.41146 48 Ru 0.00811 0.11638 0.22799 49 Ru 0.00158 -0.00077 -0.43828 50 Ru -0.00958 -0.01403 0.04080 51 Ru 0.06262 -0.00104 -0.06187 52 Ru -0.02224 -0.03603 0.13795 53 Ru 0.03048 -0.00782 -0.10872 54 Ru -0.00070 0.00286 1.63328 55 Ru -0.00285 0.04571 -2.38273 56 Ru 0.00881 -0.11501 0.22739 57 Ru 0.00397 0.13241 -0.36646 58 Ru -0.01079 0.01485 0.03928 59 Ru 0.02158 -0.09523 0.13283 60 Ru -0.01977 0.07825 0.13540 61 Ru -0.09518 -0.03999 -0.17102 62 Ru 0.00014 -0.00010 1.64642 63 Ru -0.00288 -0.04567 -2.38244 64 Ru 0.00473 0.00042 0.04490 65 Ru 0.00421 -0.13351 -0.36411 66 Ru 0.02319 0.00049 -0.03959 67 Ru 0.01969 0.09693 0.12919 68 Ru -0.10736 0.03853 -0.17557 69 O -0.04044 -0.03110 0.22261 70 O 0.07263 0.00032 0.05760 71 O 0.06662 0.01236 0.01696 72 O -0.13080 -0.10410 0.16730 73 Ti 0.01606 -0.00975 0.14907 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197596 0.006736 20.158235 ( 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 -0.012026 -0.004257 23.332579 ( 0.0000, 0.0000, 0.0000) 9 O 3.222840 -0.032913 22.713758 ( 0.0000, 0.0000, 0.0000) 10 O 1.247534 1.554757 21.398930 ( 0.0000, 0.0000, 0.0000) 11 O 5.140006 1.554369 21.402484 ( 0.0000, 0.0000, 0.0000) 12 O 0.038264 0.062921 25.768367 ( 0.0000, 0.0000, 0.0000) 13 O 4.427993 1.556012 24.599736 ( 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 3.197691 3.102481 20.158210 ( 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 -0.010543 3.114050 23.330956 ( 0.0000, 0.0000, 0.0000) 23 O 3.221362 3.141927 22.714097 ( 0.0000, 0.0000, 0.0000) 24 O 1.237513 4.668431 21.398431 ( 0.0000, 0.0000, 0.0000) 25 O 5.157392 4.674683 21.392867 ( 0.0000, 0.0000, 0.0000) 26 O 0.039562 3.047645 25.773580 ( 0.0000, 0.0000, 0.0000) 27 O 4.487853 4.641040 24.719662 ( 0.0000, 0.0000, 0.0000) 28 O 1.961061 4.690012 24.656914 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194277 6.217943 20.151426 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012253 6.219610 23.413959 ( 0.0000, 0.0000, 0.0000) 38 O 3.209559 6.217889 22.556825 ( 0.0000, 0.0000, 0.0000) 39 O 1.237483 7.767064 21.398701 ( 0.0000, 0.0000, 0.0000) 40 O 5.157720 7.760827 21.393226 ( 0.0000, 0.0000, 0.0000) 41 O 4.486929 7.792257 24.723019 ( 0.0000, 0.0000, 0.0000) 42 O 1.962410 7.744993 24.660809 ( 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 -0.003641 -0.010366 21.389708 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193019 1.554710 21.459868 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203487 -0.025260 24.814545 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.011615 1.557389 24.654922 ( 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 -0.003567 3.119424 21.389057 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197007 4.661566 21.422826 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202628 3.135335 24.812437 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.036055 4.572669 24.639478 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002376 6.217679 21.438657 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197210 7.773599 21.422910 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.036689 7.862114 24.640101 ( 0.0000, 0.0000, 0.0000) 69 O 3.252262 6.211051 26.711435 ( 0.0000, 0.0000, 0.0000) 70 O 3.068230 2.980763 26.491673 ( 0.0000, 0.0000, 0.0000) 71 O 3.066587 0.133546 26.493670 ( 0.0000, 0.0000, 0.0000) 72 O 1.974493 1.560468 24.473331 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.254263 6.216042 25.065146 ( 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 00:54:27 -2.77 +inf -529.506627 3 1 iter: 2 00:55:27 -2.50 -2.64 -539.356748 3 1 iter: 3 00:56:27 -2.73 -1.58 -529.428897 4 1 iter: 4 00:57:27 -3.32 -2.93 -529.409918 3 1 iter: 5 00:58:27 -3.97 -3.37 -529.410626 3 1 iter: 6 00:59:27 -4.49 -3.25 -529.407656 3 1 iter: 7 01:00:26 -5.05 -3.47 -529.404287 3 1 iter: 8 01:01:26 -5.22 -3.64 -529.402707 2 1 iter: 9 01:02:26 -5.33 -3.60 -529.405107 3 1 iter: 10 01:03:26 -5.52 -3.56 -529.403253 2 1 iter: 11 01:04:26 -5.43 -3.86 -529.403187 3 1 iter: 12 01:05:26 -5.56 -3.59 -529.403220 3 1 iter: 13 01:06:25 -5.95 -3.95 -529.403537 2 1 iter: 14 01:07:25 -6.22 -3.97 -529.402716 2 1 iter: 15 01:08:25 -6.49 -4.21 -529.402887 2 1 iter: 16 01:09:25 -6.68 -4.35 -529.402860 2 1 iter: 17 01:10:25 -6.77 -4.44 -529.402786 2 1 iter: 18 01:11:25 -7.20 -4.24 -529.402914 2 1 iter: 19 01:12:25 -6.90 -4.44 -529.403324 2 1 iter: 20 01:13:25 -7.27 -4.27 -529.402880 2 1 iter: 21 01:14:25 -7.16 -4.59 -529.402954 2 1 iter: 22 01:15:26 -7.04 -4.71 -529.403057 2 1 iter: 23 01:16:26 -7.30 -4.61 -529.402978 2 1 iter: 24 01:17:26 -7.60 -4.88 -529.402955 2 1 Converged after 24 iterations. Dipole moment: (-61.981858, -54.825278, -0.438507) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +422.833161 Potential: -584.358691 External: +0.000000 XC: -390.606159 Entropy (-ST): -1.741770 Local: +23.599619 -------------------------- Free energy: -530.273840 Extrapolated: -529.402955 Dipole-layer corrected work functions: 5.684963, 7.015356 eV Fermi level: -6.35016 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40350 0.42018 0 339 -6.37622 0.37652 0 340 -6.32996 0.29977 0 341 -6.29461 0.24306 1 338 -6.40946 0.42937 1 339 -6.38604 0.39250 1 340 -6.35872 0.34759 1 341 -6.32656 0.29418 No gap Forces in eV/Ang: 0 O 0.00042 -0.02575 -0.33414 1 O -0.00081 -0.01277 0.47618 2 O -0.45365 0.00001 -0.66473 3 O 0.45148 0.00002 -0.66471 4 O -0.00673 -0.05205 0.04331 5 O -0.00159 0.15745 0.10165 6 O 0.01570 0.00021 -0.07575 7 O -0.01662 0.00021 -0.07489 8 O 0.04866 -0.12688 0.02954 9 O -0.08821 0.11560 -0.01863 10 O -0.05041 -0.00278 0.09330 11 O 0.05674 0.00300 0.06062 12 O -0.02231 -0.19628 0.05904 13 O 0.15590 -0.00810 -0.00555 14 O 0.00054 0.02564 -0.33549 15 O -0.00095 0.01260 0.47603 16 O -0.45520 -0.01086 -0.65613 17 O 0.45694 -0.01090 -0.65650 18 O -0.00828 0.04943 0.04256 19 O -0.00248 -0.15575 0.09791 20 O -0.03045 -0.01203 -0.04283 21 O 0.02750 -0.01313 -0.04571 22 O 0.03056 0.13118 0.02340 23 O -0.07087 -0.10464 -0.04700 24 O -0.00869 0.01753 0.06187 25 O -0.01655 -0.02373 0.04083 26 O -0.03420 0.20005 0.07251 27 O 0.03763 0.02250 0.06109 28 O -0.08497 0.05378 0.07169 29 O -0.00271 0.00091 -0.34222 30 O -0.00147 0.00013 0.46837 31 O -0.45540 0.01085 -0.65607 32 O 0.45713 0.01087 -0.65650 33 O 0.01095 -0.00351 0.22943 34 O 0.01836 0.00305 0.24811 35 O -0.03055 0.01252 -0.04309 36 O 0.02766 0.01361 -0.04610 37 O 0.06684 -0.00642 -0.03120 38 O -0.01057 -0.00478 -0.06933 39 O -0.00875 -0.01594 0.06150 40 O -0.01912 0.02195 0.03719 41 O 0.04092 0.01368 0.07171 42 O -0.08948 -0.04371 0.06517 43 O 0.00059 0.00540 1.43537 44 O 0.00056 -0.00543 1.43544 45 O 0.00120 -0.00012 1.40697 46 Ru -0.00066 -0.00260 1.63362 47 Ru 0.00152 -0.00016 -2.40667 48 Ru 0.00642 0.11356 0.23960 49 Ru 0.00145 -0.00063 -0.43113 50 Ru -0.00012 0.00512 0.01684 51 Ru 0.03982 -0.00311 -0.06848 52 Ru 0.02568 0.05993 0.07613 53 Ru 0.00572 -0.00903 -0.00758 54 Ru -0.00062 0.00263 1.63384 55 Ru -0.00284 0.04545 -2.37782 56 Ru 0.00705 -0.11213 0.23891 57 Ru 0.00362 0.12830 -0.36320 58 Ru -0.00209 -0.00391 0.01510 59 Ru 0.00929 -0.09289 0.09721 60 Ru 0.03306 -0.04730 0.08779 61 Ru -0.08859 0.03605 -0.16246 62 Ru 0.00014 -0.00007 1.64682 63 Ru -0.00288 -0.04544 -2.37756 64 Ru 0.00281 0.00053 0.07089 65 Ru 0.00383 -0.12953 -0.36079 66 Ru 0.01432 -0.00032 -0.01412 67 Ru 0.00697 0.09989 0.09920 68 Ru -0.10030 -0.03815 -0.16755 69 O -0.08054 -0.03413 0.21239 70 O 0.07319 0.00231 0.10137 71 O 0.06848 0.01329 0.07587 72 O -0.08024 -0.08307 0.08019 73 Ti 0.02081 -0.00702 0.10634 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197436 0.005635 20.160408 ( 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 -0.017251 -0.012019 23.334664 ( 0.0000, 0.0000, 0.0000) 9 O 3.223079 -0.032679 22.714689 ( 0.0000, 0.0000, 0.0000) 10 O 1.247009 1.554661 21.402720 ( 0.0000, 0.0000, 0.0000) 11 O 5.140971 1.554557 21.400862 ( 0.0000, 0.0000, 0.0000) 12 O 0.032599 0.056193 25.764588 ( 0.0000, 0.0000, 0.0000) 13 O 4.430916 1.555285 24.598532 ( 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 3.197448 3.103573 20.160341 ( 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 -0.016016 3.121958 23.332677 ( 0.0000, 0.0000, 0.0000) 23 O 3.221907 3.142059 22.713918 ( 0.0000, 0.0000, 0.0000) 24 O 1.238176 4.668466 21.399750 ( 0.0000, 0.0000, 0.0000) 25 O 5.157628 4.675179 21.389670 ( 0.0000, 0.0000, 0.0000) 26 O 0.033892 3.054455 25.770929 ( 0.0000, 0.0000, 0.0000) 27 O 4.491004 4.643623 24.730663 ( 0.0000, 0.0000, 0.0000) 28 O 1.956482 4.691634 24.665008 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.193738 6.217832 20.158440 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.011746 6.219502 23.416821 ( 0.0000, 0.0000, 0.0000) 38 O 3.210152 6.217765 22.550873 ( 0.0000, 0.0000, 0.0000) 39 O 1.238143 7.767198 21.400033 ( 0.0000, 0.0000, 0.0000) 40 O 5.157913 7.760291 21.389838 ( 0.0000, 0.0000, 0.0000) 41 O 4.489928 7.789734 24.734820 ( 0.0000, 0.0000, 0.0000) 42 O 1.957999 7.743453 24.668823 ( 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 -0.003744 -0.011317 21.389574 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195928 1.554631 21.460220 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201361 -0.028453 24.821563 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.008999 1.557227 24.646078 ( 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 -0.003690 3.120473 21.388829 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198804 4.658908 21.427248 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200365 3.139402 24.819529 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.032808 4.571486 24.635957 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000327 6.217708 21.437719 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198988 7.776380 21.427253 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033275 7.863038 24.636354 ( 0.0000, 0.0000, 0.0000) 69 O 3.248533 6.210031 26.736158 ( 0.0000, 0.0000, 0.0000) 70 O 3.082889 2.990054 26.500914 ( 0.0000, 0.0000, 0.0000) 71 O 3.082210 0.124405 26.502116 ( 0.0000, 0.0000, 0.0000) 72 O 1.969397 1.557401 24.484965 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.256005 6.215155 25.088617 ( 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 01:19:38 -2.03 +inf -529.777080 3 1 iter: 2 01:20:38 -1.81 -2.31 -566.221335 4 1 iter: 3 01:21:38 -2.04 -1.36 -529.727202 4 1 iter: 4 01:22:38 -2.80 -2.39 -529.461703 4 1 iter: 5 01:23:38 -3.31 -2.86 -529.455980 3 1 iter: 6 01:24:38 -3.83 -2.84 -529.429188 3 1 iter: 7 01:25:37 -4.12 -3.19 -529.421242 3 1 iter: 8 01:26:37 -4.60 -3.35 -529.437818 3 1 iter: 9 01:27:37 -4.59 -2.99 -529.419815 3 1 iter: 10 01:28:37 -4.76 -3.29 -529.419820 3 1 iter: 11 01:29:37 -4.84 -3.31 -529.418651 3 1 iter: 12 01:30:37 -4.99 -3.53 -529.419809 3 1 iter: 13 01:31:37 -5.19 -3.74 -529.418434 3 1 iter: 14 01:32:37 -5.36 -3.56 -529.419263 2 1 iter: 15 01:33:36 -6.05 -4.06 -529.419264 2 1 iter: 16 01:34:36 -6.25 -4.10 -529.419068 2 1 iter: 17 01:35:36 -5.95 -4.15 -529.419065 2 1 iter: 18 01:36:36 -6.17 -4.08 -529.419357 2 1 iter: 19 01:37:36 -6.38 -4.32 -529.419027 2 1 iter: 20 01:38:36 -6.81 -4.39 -529.419264 2 1 iter: 21 01:39:36 -7.05 -4.46 -529.419379 2 1 iter: 22 01:40:36 -7.11 -4.30 -529.419121 2 1 iter: 23 01:41:36 -7.28 -4.74 -529.419136 2 1 iter: 24 01:42:36 -7.50 -4.84 -529.419220 2 1 Converged after 24 iterations. Dipole moment: (-60.565623, -53.266490, -0.441900) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +422.582147 Potential: -584.161922 External: +0.000000 XC: -390.549072 Entropy (-ST): -1.747478 Local: +23.583365 -------------------------- Free energy: -530.292959 Extrapolated: -529.419220 Dipole-layer corrected work functions: 5.685710, 7.026396 eV Fermi level: -6.35605 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40610 0.41504 0 339 -6.38098 0.37466 0 340 -6.34425 0.31369 0 341 -6.30202 0.24541 1 338 -6.41372 0.42687 1 339 -6.39525 0.39783 1 340 -6.36590 0.34973 1 341 -6.33269 0.29458 No gap Forces in eV/Ang: 0 O 0.00076 -0.02610 -0.33651 1 O -0.00025 -0.01173 0.48352 2 O -0.45321 -0.00001 -0.66612 3 O 0.45088 -0.00001 -0.66614 4 O -0.00357 -0.03429 -0.00624 5 O 0.00436 0.15931 0.09857 6 O 0.01554 0.00023 -0.07145 7 O -0.01620 0.00015 -0.07100 8 O 0.05223 -0.04384 -0.04349 9 O -0.08536 0.11017 0.05472 10 O -0.04404 -0.00159 0.10774 11 O 0.06581 0.00171 0.07453 12 O 0.00839 -0.02565 0.05125 13 O 0.00115 0.00919 0.00966 14 O 0.00087 0.02588 -0.33799 15 O -0.00035 0.01165 0.48334 16 O -0.45503 -0.01099 -0.65718 17 O 0.45677 -0.01077 -0.65751 18 O -0.00422 0.03149 -0.00423 19 O 0.00381 -0.15764 0.09386 20 O -0.03336 -0.00816 -0.03914 21 O 0.03078 -0.00966 -0.04237 22 O 0.04240 0.04229 -0.03966 23 O -0.07352 -0.10785 0.04991 24 O -0.01893 0.01377 0.07182 25 O 0.00042 -0.02397 0.06874 26 O -0.00091 0.03030 0.06398 27 O -0.05915 0.07065 0.04790 28 O 0.02382 0.08136 0.06421 29 O -0.00294 0.00107 -0.34254 30 O -0.00040 -0.00007 0.47962 31 O -0.45526 0.01099 -0.65717 32 O 0.45700 0.01075 -0.65754 33 O 0.01673 -0.00258 0.10662 34 O 0.02689 0.00335 0.23375 35 O -0.03341 0.00860 -0.03944 36 O 0.03091 0.01014 -0.04265 37 O 0.05426 -0.00709 -0.13734 38 O -0.00724 -0.00195 0.03037 39 O -0.01949 -0.01309 0.07201 40 O -0.00329 0.02369 0.06656 41 O -0.04639 -0.04176 0.03130 42 O 0.01782 -0.06891 0.08183 43 O 0.00062 0.00486 1.43369 44 O 0.00058 -0.00498 1.43358 45 O 0.00115 -0.00003 1.40387 46 Ru -0.00033 -0.00260 1.63095 47 Ru 0.00152 0.00009 -2.40931 48 Ru 0.00372 0.10769 0.24509 49 Ru -0.00018 -0.00035 -0.42825 50 Ru 0.01094 0.01956 -0.01287 51 Ru -0.00590 -0.00476 -0.05742 52 Ru 0.06398 0.14326 0.06706 53 Ru -0.02122 -0.00277 0.14785 54 Ru -0.00031 0.00263 1.63117 55 Ru -0.00289 0.04635 -2.37994 56 Ru 0.00414 -0.10660 0.24443 57 Ru 0.00198 0.12632 -0.35912 58 Ru 0.00961 -0.01867 -0.01357 59 Ru -0.01277 -0.02429 0.03233 60 Ru 0.07273 -0.17759 0.09072 61 Ru -0.04226 0.15269 -0.04969 62 Ru 0.00023 -0.00005 1.64327 63 Ru -0.00292 -0.04652 -2.37991 64 Ru -0.00055 0.00095 0.12731 65 Ru 0.00205 -0.12793 -0.35649 66 Ru -0.00901 -0.00049 -0.01431 67 Ru -0.01484 0.03426 0.04254 68 Ru -0.04943 -0.16014 -0.05597 69 O -0.06363 -0.02964 0.06699 70 O 0.02576 -0.04317 0.05906 71 O 0.03942 0.03555 0.06870 72 O -0.01955 -0.01540 0.09600 73 Ti -0.03391 0.00762 0.09322 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197184 0.004494 20.161809 ( 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 -0.018870 -0.016796 23.336363 ( 0.0000, 0.0000, 0.0000) 9 O 3.221584 -0.029990 22.716558 ( 0.0000, 0.0000, 0.0000) 10 O 1.246247 1.554575 21.406400 ( 0.0000, 0.0000, 0.0000) 11 O 5.142525 1.554702 21.400922 ( 0.0000, 0.0000, 0.0000) 12 O 0.030809 0.050831 25.762381 ( 0.0000, 0.0000, 0.0000) 13 O 4.432771 1.554932 24.597683 ( 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 3.197131 3.104669 20.161763 ( 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 -0.017875 3.126747 23.334263 ( 0.0000, 0.0000, 0.0000) 23 O 3.220734 3.139594 22.715076 ( 0.0000, 0.0000, 0.0000) 24 O 1.238369 4.668447 21.401729 ( 0.0000, 0.0000, 0.0000) 25 O 5.157668 4.674726 21.389085 ( 0.0000, 0.0000, 0.0000) 26 O 0.032051 3.059880 25.769598 ( 0.0000, 0.0000, 0.0000) 27 O 4.491526 4.646441 24.736288 ( 0.0000, 0.0000, 0.0000) 28 O 1.954828 4.693439 24.670730 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.193767 6.217724 20.164243 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010451 6.219303 23.415834 ( 0.0000, 0.0000, 0.0000) 38 O 3.210188 6.217665 22.550682 ( 0.0000, 0.0000, 0.0000) 39 O 1.238328 7.767331 21.402023 ( 0.0000, 0.0000, 0.0000) 40 O 5.157871 7.760710 21.389090 ( 0.0000, 0.0000, 0.0000) 41 O 4.490526 7.787191 24.740565 ( 0.0000, 0.0000, 0.0000) 42 O 1.956386 7.741823 24.674864 ( 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 -0.003539 -0.011518 21.389989 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197370 1.554504 21.459520 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201225 -0.028389 24.826272 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.007542 1.557122 24.644080 ( 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 -0.003505 3.120744 21.389191 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199533 4.657613 21.431099 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200242 3.139366 24.824698 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.030404 4.574890 24.634715 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000705 6.217723 21.436220 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199680 7.777869 21.431212 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.030713 7.859298 24.634843 ( 0.0000, 0.0000, 0.0000) 69 O 3.245484 6.209046 26.749377 ( 0.0000, 0.0000, 0.0000) 70 O 3.089805 2.992632 26.505827 ( 0.0000, 0.0000, 0.0000) 71 O 3.090123 0.121520 26.506802 ( 0.0000, 0.0000, 0.0000) 72 O 1.966043 1.555997 24.497934 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.255249 6.214740 25.102189 ( 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 01:44:47 -2.49 +inf -529.527258 3 1 iter: 2 01:45:47 -2.33 -2.56 -541.438783 3 1 iter: 3 01:46:47 -2.49 -1.58 -529.449294 4 1 iter: 4 01:47:47 -3.45 -2.93 -529.452209 3 1 iter: 5 01:48:47 -3.95 -2.95 -529.436563 3 1 iter: 6 01:49:47 -4.35 -3.23 -529.431934 3 1 iter: 7 01:50:47 -4.59 -3.34 -529.426945 2 1 iter: 8 01:51:47 -5.27 -3.55 -529.429985 2 1 iter: 9 01:52:46 -5.14 -3.44 -529.426439 3 1 iter: 10 01:53:46 -5.32 -3.50 -529.427046 2 1 iter: 11 01:54:46 -5.52 -3.90 -529.427227 2 1 iter: 12 01:55:46 -5.78 -4.00 -529.428052 3 1 iter: 13 01:56:46 -5.94 -3.71 -529.427258 3 1 iter: 14 01:57:46 -6.09 -4.04 -529.427154 2 1 iter: 15 01:58:45 -6.51 -4.33 -529.427169 2 1 iter: 16 01:59:45 -6.50 -4.36 -529.426513 2 1 iter: 17 02:00:45 -6.99 -3.95 -529.426975 2 1 iter: 18 02:01:45 -7.04 -4.42 -529.426981 2 1 iter: 19 02:02:45 -7.01 -4.55 -529.427099 2 1 iter: 20 02:03:45 -7.00 -4.64 -529.426947 2 1 iter: 21 02:04:45 -7.11 -4.71 -529.427077 2 1 iter: 22 02:05:45 -7.58 -4.81 -529.427029 2 1 Converged after 22 iterations. Dipole moment: (-60.069841, -52.616189, -0.442944) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +422.024347 Potential: -583.701333 External: +0.000000 XC: -390.446175 Entropy (-ST): -1.750741 Local: +23.571503 -------------------------- Free energy: -530.302399 Extrapolated: -529.427029 Dipole-layer corrected work functions: 5.685552, 7.029407 eV Fermi level: -6.35748 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40609 0.41280 0 339 -6.38234 0.37455 0 340 -6.34839 0.31820 0 341 -6.30377 0.24591 1 338 -6.41415 0.42534 1 339 -6.39643 0.39745 1 340 -6.36794 0.35075 1 341 -6.33530 0.29653 No gap Forces in eV/Ang: 0 O 0.00080 -0.02602 -0.33621 1 O 0.00017 -0.01090 0.48758 2 O -0.45312 -0.00003 -0.66502 3 O 0.45095 -0.00002 -0.66511 4 O -0.00199 -0.02097 -0.03857 5 O 0.00850 0.16220 0.10372 6 O 0.01397 0.00028 -0.06722 7 O -0.01478 0.00015 -0.06712 8 O 0.06406 0.00806 -0.07093 9 O -0.07344 0.08882 0.08210 10 O -0.03308 -0.00074 0.10423 11 O 0.05817 0.00066 0.07563 12 O 0.00240 0.01526 0.04428 13 O -0.07821 0.01661 0.02723 14 O 0.00088 0.02583 -0.33774 15 O 0.00012 0.01093 0.48725 16 O -0.45522 -0.01078 -0.65602 17 O 0.45686 -0.01046 -0.65628 18 O -0.00216 0.01810 -0.03486 19 O 0.00824 -0.16033 0.09855 20 O -0.03573 -0.00513 -0.03662 21 O 0.03323 -0.00641 -0.03950 22 O 0.05841 -0.01152 -0.06227 23 O -0.06615 -0.09281 0.08824 24 O -0.02161 0.01188 0.06691 25 O 0.00821 -0.01905 0.07533 26 O -0.00370 -0.01473 0.04778 27 O -0.09378 0.07573 0.02118 28 O 0.05134 0.06075 0.09650 29 O -0.00287 0.00111 -0.34225 30 O -0.00001 -0.00021 0.48893 31 O -0.45545 0.01080 -0.65604 32 O 0.45710 0.01046 -0.65633 33 O 0.00374 -0.00011 -0.00854 34 O 0.03068 0.00340 0.22504 35 O -0.03567 0.00541 -0.03700 36 O 0.03327 0.00678 -0.03974 37 O 0.03705 -0.00590 -0.16211 38 O -0.00532 0.00055 0.06135 39 O -0.02226 -0.01223 0.06713 40 O 0.00515 0.02035 0.07552 41 O -0.07912 -0.06905 0.01262 42 O 0.03618 -0.05002 0.10644 43 O 0.00071 0.00368 1.43329 44 O 0.00067 -0.00384 1.43299 45 O 0.00118 0.00005 1.40281 46 Ru -0.00020 -0.00304 1.63293 47 Ru 0.00104 0.00031 -2.40630 48 Ru 0.00193 0.09994 0.25047 49 Ru -0.00060 -0.00031 -0.42746 50 Ru 0.01500 0.01483 -0.01271 51 Ru -0.03141 -0.00338 -0.01861 52 Ru 0.04873 0.11783 0.02808 53 Ru -0.01565 0.00157 0.18386 54 Ru -0.00018 0.00305 1.63316 55 Ru -0.00293 0.04644 -2.37767 56 Ru 0.00210 -0.09946 0.25014 57 Ru 0.00141 0.12392 -0.35997 58 Ru 0.01513 -0.01501 -0.01223 59 Ru -0.02538 0.00449 0.01329 60 Ru 0.05815 -0.16313 0.03528 61 Ru -0.00029 0.14309 -0.00377 62 Ru 0.00018 -0.00003 1.64504 63 Ru -0.00294 -0.04680 -2.37797 64 Ru -0.00172 0.00132 0.17219 65 Ru 0.00137 -0.12563 -0.35728 66 Ru -0.02321 -0.00029 -0.01716 67 Ru -0.02704 0.00252 0.02443 68 Ru -0.00356 -0.14968 -0.01072 69 O -0.06264 -0.00688 0.07270 70 O 0.01716 -0.05722 0.06350 71 O 0.01558 0.06727 0.06812 72 O 0.05284 0.00470 0.10771 73 Ti -0.08588 0.01766 0.07283 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196513 0.002150 20.164402 ( 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 -0.022109 -0.026101 23.340189 ( 0.0000, 0.0000, 0.0000) 9 O 3.218036 -0.023184 22.723457 ( 0.0000, 0.0000, 0.0000) 10 O 1.244870 1.554383 21.415739 ( 0.0000, 0.0000, 0.0000) 11 O 5.146307 1.555050 21.400910 ( 0.0000, 0.0000, 0.0000) 12 O 0.027571 0.039158 25.755665 ( 0.0000, 0.0000, 0.0000) 13 O 4.433374 1.554305 24.595652 ( 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 3.196313 3.106897 20.164492 ( 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 -0.021476 3.135915 23.338017 ( 0.0000, 0.0000, 0.0000) 23 O 3.217750 3.133045 22.720658 ( 0.0000, 0.0000, 0.0000) 24 O 1.238858 4.668053 21.406801 ( 0.0000, 0.0000, 0.0000) 25 O 5.158129 4.673510 21.387903 ( 0.0000, 0.0000, 0.0000) 26 O 0.028879 3.071517 25.764768 ( 0.0000, 0.0000, 0.0000) 27 O 4.490030 4.654878 24.748676 ( 0.0000, 0.0000, 0.0000) 28 O 1.953115 4.697559 24.686638 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.193498 6.217536 20.174644 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007629 6.218822 23.411238 ( 0.0000, 0.0000, 0.0000) 38 O 3.210165 6.217502 22.555256 ( 0.0000, 0.0000, 0.0000) 39 O 1.238790 7.767995 21.407129 ( 0.0000, 0.0000, 0.0000) 40 O 5.158149 7.761886 21.387545 ( 0.0000, 0.0000, 0.0000) 41 O 4.489424 7.778479 24.753369 ( 0.0000, 0.0000, 0.0000) 42 O 1.954499 7.738045 24.691512 ( 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 -0.002697 -0.011807 21.391333 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199927 1.554206 21.458950 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201345 -0.028035 24.836533 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003318 1.557024 24.641722 ( 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 -0.002651 3.121177 21.390455 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200832 4.656006 21.440489 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200374 3.138376 24.835597 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.025711 4.586701 24.635519 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002787 6.217773 21.431777 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200907 7.779885 21.440949 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.025805 7.846539 24.634902 ( 0.0000, 0.0000, 0.0000) 69 O 3.237599 6.207577 26.782167 ( 0.0000, 0.0000, 0.0000) 70 O 3.105482 2.996827 26.517158 ( 0.0000, 0.0000, 0.0000) 71 O 3.108046 0.116931 26.517806 ( 0.0000, 0.0000, 0.0000) 72 O 1.960537 1.554276 24.537516 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.250301 6.214036 25.134876 ( 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 02:07:56 -1.73 +inf -529.459397 3 1 iter: 2 02:08:56 -2.60 -2.79 -530.368815 3 1 iter: 3 02:09:56 -3.07 -2.13 -529.558867 3 1 iter: 4 02:10:56 -3.60 -2.51 -529.463917 3 1 iter: 5 02:11:56 -4.20 -2.96 -529.453524 3 1 iter: 6 02:12:56 -4.43 -3.08 -529.444111 3 1 iter: 7 02:13:56 -4.52 -3.28 -529.440741 3 1 iter: 8 02:14:56 -4.61 -3.25 -529.442772 3 1 iter: 9 02:15:56 -4.90 -3.42 -529.441867 2 1 iter: 10 02:16:56 -5.00 -3.49 -529.443088 3 1 iter: 11 02:17:56 -4.82 -3.51 -529.443430 3 1 iter: 12 02:18:56 -5.41 -3.86 -529.443274 2 1 iter: 13 02:19:56 -5.85 -3.89 -529.441997 2 1 iter: 14 02:20:56 -6.07 -3.74 -529.443819 2 1 iter: 15 02:21:56 -6.18 -3.82 -529.442945 2 1 iter: 16 02:22:56 -6.22 -4.13 -529.442579 2 1 iter: 17 02:23:56 -6.19 -4.24 -529.442763 2 1 iter: 18 02:24:56 -6.19 -4.21 -529.442847 2 1 iter: 19 02:25:56 -6.53 -4.33 -529.442601 2 1 iter: 20 02:26:56 -7.02 -4.53 -529.443118 2 1 iter: 21 02:27:56 -7.28 -4.24 -529.442843 2 1 iter: 22 02:28:56 -7.13 -4.50 -529.442574 2 1 iter: 23 02:29:55 -7.37 -4.67 -529.442748 2 1 iter: 24 02:30:56 -7.51 -4.76 -529.442758 2 1 Converged after 24 iterations. Dipole moment: (-59.136626, -51.400545, -0.447474) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +419.674086 Potential: -581.752835 External: +0.000000 XC: -390.028508 Entropy (-ST): -1.754994 Local: +23.541996 -------------------------- Free energy: -530.320255 Extrapolated: -529.442758 Dipole-layer corrected work functions: 5.685265, 7.042862 eV Fermi level: -6.36406 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41082 0.40988 0 339 -6.39159 0.37892 0 340 -6.35332 0.31545 0 341 -6.31126 0.24731 1 338 -6.41794 0.42102 1 339 -6.39787 0.38914 1 340 -6.37519 0.35186 1 341 -6.34442 0.30070 No gap Forces in eV/Ang: 0 O 0.00075 -0.02519 -0.33388 1 O 0.00084 -0.00811 0.49503 2 O -0.45283 -0.00004 -0.66410 3 O 0.45123 -0.00004 -0.66436 4 O 0.00103 0.00782 -0.08196 5 O 0.01818 0.17047 0.12190 6 O 0.01117 0.00043 -0.05966 7 O -0.01240 0.00021 -0.06080 8 O 0.11096 0.11095 -0.08733 9 O -0.03469 0.00371 0.10378 10 O 0.00939 0.00119 0.03837 11 O 0.03659 -0.00248 0.07939 12 O -0.01173 0.10713 0.08196 13 O -0.14854 0.02855 0.07132 14 O 0.00077 0.02513 -0.33547 15 O 0.00091 0.00848 0.49429 16 O -0.45517 -0.01069 -0.65536 17 O 0.45661 -0.01019 -0.65544 18 O 0.00168 -0.01000 -0.07540 19 O 0.01852 -0.16798 0.11610 20 O -0.03871 -0.00014 -0.03283 21 O 0.03613 -0.00107 -0.03591 22 O 0.11632 -0.11909 -0.07572 23 O -0.03453 -0.01682 0.11879 24 O -0.01351 0.01411 0.03356 25 O 0.00878 -0.00571 0.08649 26 O -0.02477 -0.10252 0.03302 27 O -0.10079 0.07632 0.00514 28 O 0.04085 -0.02057 0.07404 29 O -0.00264 0.00113 -0.34091 30 O 0.00082 -0.00046 0.50686 31 O -0.45538 0.01073 -0.65545 32 O 0.45684 0.01020 -0.65554 33 O -0.01520 0.00519 -0.11134 34 O 0.03825 0.00338 0.20719 35 O -0.03836 0.00004 -0.03346 36 O 0.03590 0.00117 -0.03615 37 O 0.00833 -0.00331 -0.16523 38 O -0.00845 0.00530 0.08620 39 O -0.01414 -0.01609 0.03452 40 O 0.00778 0.00993 0.09130 41 O -0.10546 -0.07555 -0.01284 42 O 0.03379 0.00675 0.05228 43 O 0.00090 0.00251 1.43402 44 O 0.00087 -0.00266 1.43331 45 O 0.00123 0.00015 1.40331 46 Ru 0.00013 -0.00302 1.63181 47 Ru -0.00009 0.00075 -2.40028 48 Ru -0.00062 0.08311 0.26850 49 Ru -0.00242 -0.00042 -0.42452 50 Ru 0.01413 -0.00032 0.00005 51 Ru -0.06392 -0.00085 0.06163 52 Ru 0.00536 0.03563 0.01766 53 Ru 0.00870 0.00107 0.23482 54 Ru 0.00013 0.00303 1.63201 55 Ru -0.00298 0.04513 -2.37317 56 Ru -0.00091 -0.08425 0.26914 57 Ru 0.00029 0.11587 -0.36437 58 Ru 0.01622 -0.00182 0.00264 59 Ru -0.04315 0.03374 -0.02163 60 Ru 0.01659 -0.08953 0.00436 61 Ru 0.04955 0.06857 0.05840 62 Ru 0.00006 -0.00002 1.64329 63 Ru -0.00296 -0.04595 -2.37410 64 Ru -0.00371 0.00206 0.25429 65 Ru 0.00004 -0.11758 -0.36159 66 Ru -0.04840 -0.00004 -0.02082 67 Ru -0.04468 -0.03350 -0.01289 68 Ru 0.05097 -0.06776 0.05057 69 O -0.03842 -0.00901 0.02374 70 O 0.08339 -0.03624 0.16390 71 O 0.09038 0.06231 0.17555 72 O 0.15983 0.01891 -0.06921 73 Ti -0.13227 0.03263 0.18923 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196173 0.000962 20.165372 ( 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 -0.027418 -0.033037 23.340866 ( 0.0000, 0.0000, 0.0000) 9 O 3.217122 -0.020968 22.731264 ( 0.0000, 0.0000, 0.0000) 10 O 1.244409 1.554268 21.423899 ( 0.0000, 0.0000, 0.0000) 11 O 5.149195 1.555316 21.399986 ( 0.0000, 0.0000, 0.0000) 12 O 0.021391 0.034360 25.749432 ( 0.0000, 0.0000, 0.0000) 13 O 4.429014 1.554104 24.594524 ( 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 3.195865 3.108009 20.165640 ( 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 -0.026738 3.142629 23.338686 ( 0.0000, 0.0000, 0.0000) 23 O 3.217060 3.130799 22.727680 ( 0.0000, 0.0000, 0.0000) 24 O 1.239504 4.667816 21.410590 ( 0.0000, 0.0000, 0.0000) 25 O 5.159226 4.673646 21.385328 ( 0.0000, 0.0000, 0.0000) 26 O 0.022771 3.076300 25.759503 ( 0.0000, 0.0000, 0.0000) 27 O 4.487475 4.664054 24.764567 ( 0.0000, 0.0000, 0.0000) 28 O 1.951963 4.701326 24.702703 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.192540 6.217476 20.179885 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006571 6.218517 23.407345 ( 0.0000, 0.0000, 0.0000) 38 O 3.210751 6.217478 22.557164 ( 0.0000, 0.0000, 0.0000) 39 O 1.239402 7.768466 21.410976 ( 0.0000, 0.0000, 0.0000) 40 O 5.159134 7.761794 21.384732 ( 0.0000, 0.0000, 0.0000) 41 O 4.487172 7.768781 24.769450 ( 0.0000, 0.0000, 0.0000) 42 O 1.953331 7.734212 24.707925 ( 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 -0.001960 -0.012241 21.390863 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201972 1.553983 21.460629 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200971 -0.028259 24.847843 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003226 1.557010 24.638193 ( 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 -0.001859 3.121729 21.389936 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202186 4.655108 21.446442 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199958 3.137205 24.846834 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.022275 4.596046 24.637914 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004527 6.217831 21.428659 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202218 7.781098 21.447237 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.022305 7.836380 24.636647 ( 0.0000, 0.0000, 0.0000) 69 O 3.230722 6.206397 26.819408 ( 0.0000, 0.0000, 0.0000) 70 O 3.127034 3.006504 26.531831 ( 0.0000, 0.0000, 0.0000) 71 O 3.131957 0.107171 26.532756 ( 0.0000, 0.0000, 0.0000) 72 O 1.957970 1.553222 24.569453 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.246541 6.213657 25.174697 ( 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 02:33:07 -1.69 +inf -530.113199 3 1 iter: 2 02:34:07 -1.49 -2.14 -601.029591 36 1 iter: 3 02:35:07 -1.85 -1.24 -533.068582 36 1 iter: 4 02:36:07 -2.05 -1.87 -529.577564 4 1 iter: 5 02:37:07 -2.85 -2.51 -529.516651 3 1 iter: 6 02:38:07 -3.43 -2.70 -529.475050 3 1 iter: 7 02:39:07 -3.51 -3.01 -529.456808 3 1 iter: 8 02:40:07 -4.21 -2.98 -529.488351 3 1 iter: 9 02:41:06 -4.11 -2.85 -529.451926 2 1 iter: 10 02:42:06 -4.20 -3.34 -529.455998 2 1 iter: 11 02:43:06 -4.54 -3.23 -529.453173 3 1 iter: 12 02:44:06 -4.61 -3.33 -529.451517 3 1 iter: 13 02:45:06 -4.87 -3.44 -529.449344 3 1 iter: 14 02:46:06 -5.07 -3.71 -529.450322 3 1 iter: 15 02:47:06 -5.28 -3.85 -529.448683 2 1 iter: 16 02:48:06 -5.70 -3.79 -529.448830 2 1 iter: 17 02:49:06 -6.04 -3.83 -529.450743 2 1 iter: 18 02:50:06 -5.90 -3.78 -529.449191 2 1 iter: 19 02:51:06 -5.79 -4.15 -529.448926 2 1 iter: 20 02:52:06 -6.16 -4.07 -529.449546 2 1 iter: 21 02:53:06 -6.36 -4.38 -529.449817 2 1 iter: 22 02:54:06 -6.70 -4.27 -529.449641 2 1 iter: 23 02:55:06 -6.96 -4.52 -529.449544 2 1 iter: 24 02:56:06 -7.02 -4.71 -529.449957 2 1 iter: 25 02:57:06 -7.47 -4.28 -529.449699 2 1 Converged after 25 iterations. Dipole moment: (-57.562401, -50.280088, -0.451667) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.859007 Potential: -579.438002 External: +0.000000 XC: -389.522482 Entropy (-ST): -1.757498 Local: +23.530526 -------------------------- Free energy: -530.328448 Extrapolated: -529.449699 Dipole-layer corrected work functions: 5.685283, 7.055602 eV Fermi level: -6.37044 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41508 0.40652 0 339 -6.40109 0.38402 0 340 -6.35681 0.31065 0 341 -6.31863 0.24887 1 338 -6.42187 0.41720 1 339 -6.39966 0.38169 1 340 -6.38072 0.35045 1 341 -6.35222 0.30305 No gap Forces in eV/Ang: 0 O 0.00095 -0.02526 -0.33100 1 O 0.00109 -0.00633 0.50081 2 O -0.45205 -0.00006 -0.66470 3 O 0.45066 -0.00006 -0.66494 4 O -0.00027 0.02522 -0.07887 5 O 0.02956 0.17975 0.12195 6 O 0.01052 0.00061 -0.05547 7 O -0.01226 0.00032 -0.05600 8 O 0.13596 0.14036 -0.04465 9 O -0.03497 -0.02712 0.10728 10 O 0.03883 0.00181 -0.01506 11 O 0.01611 -0.00422 0.07960 12 O -0.02077 0.14548 0.10661 13 O -0.09965 0.03013 0.11001 14 O 0.00094 0.02534 -0.33255 15 O 0.00125 0.00697 0.49976 16 O -0.45426 -0.01066 -0.65608 17 O 0.45569 -0.00989 -0.65594 18 O 0.00032 -0.02657 -0.07157 19 O 0.03038 -0.17673 0.11573 20 O -0.04017 0.00328 -0.02903 21 O 0.03701 0.00186 -0.03274 22 O 0.14227 -0.14466 -0.03175 23 O -0.03804 0.01254 0.13461 24 O 0.00695 0.01083 0.00940 25 O -0.00437 -0.01130 0.09476 26 O -0.02089 -0.15813 0.05770 27 O -0.12034 0.02309 -0.06251 28 O 0.03017 -0.05066 0.06789 29 O -0.00248 0.00110 -0.33794 30 O 0.00195 -0.00057 0.51855 31 O -0.45446 0.01074 -0.65622 32 O 0.45590 0.00994 -0.65607 33 O -0.00022 0.00691 -0.13183 34 O 0.04796 0.00341 0.19888 35 O -0.03961 -0.00371 -0.02997 36 O 0.03660 -0.00200 -0.03307 37 O 0.00060 -0.00168 -0.12842 38 O -0.00951 0.00714 0.06650 39 O 0.00705 -0.01392 0.01126 40 O -0.00401 0.01733 0.10218 41 O -0.12763 -0.01964 -0.07177 42 O 0.01291 0.04152 0.07121 43 O 0.00081 0.00191 1.43515 44 O 0.00080 -0.00206 1.43412 45 O 0.00110 0.00024 1.40332 46 Ru 0.00048 -0.00319 1.62857 47 Ru -0.00033 0.00097 -2.39858 48 Ru -0.00232 0.07626 0.28009 49 Ru -0.00508 -0.00058 -0.42681 50 Ru 0.01257 -0.00748 0.03162 51 Ru -0.07206 -0.00009 0.11629 52 Ru -0.03356 -0.02474 0.07459 53 Ru 0.05640 -0.00521 0.25103 54 Ru 0.00047 0.00316 1.62874 55 Ru -0.00296 0.04578 -2.37230 56 Ru -0.00299 -0.07871 0.28174 57 Ru -0.00040 0.11308 -0.37089 58 Ru 0.01574 0.00478 0.03506 59 Ru -0.05136 0.04178 -0.02628 60 Ru -0.02107 -0.01845 0.05298 61 Ru 0.05764 -0.00124 0.07051 62 Ru 0.00006 0.00002 1.63910 63 Ru -0.00290 -0.04690 -2.37374 64 Ru -0.00752 0.00265 0.29452 65 Ru -0.00077 -0.11465 -0.36808 66 Ru -0.06212 0.00005 -0.02731 67 Ru -0.05205 -0.04565 -0.02225 68 Ru 0.06012 0.01121 0.06613 69 O -0.03523 -0.02599 0.09096 70 O 0.05812 -0.09145 0.14986 71 O 0.04493 0.08959 0.14058 72 O 0.12678 0.02843 -0.13420 73 Ti -0.13021 0.03354 -0.08126 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196196 0.000945 20.163649 ( 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 -0.023123 -0.030341 23.339062 ( 0.0000, 0.0000, 0.0000) 9 O 3.215235 -0.020010 22.732114 ( 0.0000, 0.0000, 0.0000) 10 O 1.244236 1.554293 21.424004 ( 0.0000, 0.0000, 0.0000) 11 O 5.150049 1.555221 21.402925 ( 0.0000, 0.0000, 0.0000) 12 O 0.022001 0.036430 25.753777 ( 0.0000, 0.0000, 0.0000) 13 O 4.428613 1.554780 24.596769 ( 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 3.195908 3.107963 20.164036 ( 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 -0.022534 3.139896 23.337145 ( 0.0000, 0.0000, 0.0000) 23 O 3.215314 3.129671 22.728929 ( 0.0000, 0.0000, 0.0000) 24 O 1.239065 4.668400 21.411261 ( 0.0000, 0.0000, 0.0000) 25 O 5.158888 4.673052 21.388631 ( 0.0000, 0.0000, 0.0000) 26 O 0.023170 3.074116 25.762894 ( 0.0000, 0.0000, 0.0000) 27 O 4.485481 4.663782 24.761474 ( 0.0000, 0.0000, 0.0000) 28 O 1.952556 4.701014 24.701933 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.192808 6.217568 20.178409 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005837 6.218431 23.403736 ( 0.0000, 0.0000, 0.0000) 38 O 3.210387 6.217567 22.557646 ( 0.0000, 0.0000, 0.0000) 39 O 1.238957 7.767791 21.411666 ( 0.0000, 0.0000, 0.0000) 40 O 5.158763 7.762475 21.388178 ( 0.0000, 0.0000, 0.0000) 41 O 4.485182 7.769782 24.765931 ( 0.0000, 0.0000, 0.0000) 42 O 1.953553 7.734509 24.707100 ( 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 -0.001777 -0.012037 21.391135 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200380 1.553964 21.461164 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201473 -0.026426 24.848145 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001509 1.556909 24.645000 ( 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 -0.001654 3.121464 21.390264 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200900 4.655292 21.445379 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200836 3.134454 24.846974 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.023135 4.596183 24.637195 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003003 6.217817 21.428606 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200888 7.780937 21.446338 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.023071 7.836444 24.635866 ( 0.0000, 0.0000, 0.0000) 69 O 3.230665 6.205687 26.814910 ( 0.0000, 0.0000, 0.0000) 70 O 3.124766 3.002885 26.532845 ( 0.0000, 0.0000, 0.0000) 71 O 3.129207 0.110910 26.533582 ( 0.0000, 0.0000, 0.0000) 72 O 1.960577 1.553179 24.561800 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.244613 6.214484 25.168872 ( 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 02:59:17 -2.79 +inf -530.450772 3 1 iter: 2 03:00:17 -1.40 -2.07 -626.925376 36 1 iter: 3 03:01:17 -1.93 -1.18 -540.076108 37 1 iter: 4 03:02:17 -1.87 -1.62 -529.541118 4 1 iter: 5 03:03:17 -2.83 -2.69 -529.569308 3 1 iter: 6 03:04:16 -3.21 -2.66 -529.502306 3 1 iter: 7 03:05:16 -3.32 -2.88 -529.511474 3 1 iter: 8 03:06:16 -3.95 -2.70 -529.461342 3 1 iter: 9 03:07:16 -4.49 -3.26 -529.467290 3 1 iter: 10 03:08:16 -4.85 -3.35 -529.461143 2 1 iter: 11 03:09:16 -5.02 -3.68 -529.460295 2 1 iter: 12 03:10:15 -5.24 -3.77 -529.460625 2 1 iter: 13 03:11:16 -5.54 -3.80 -529.460168 2 1 iter: 14 03:12:16 -5.69 -3.93 -529.459003 3 1 iter: 15 03:13:15 -5.85 -3.79 -529.459859 3 1 iter: 16 03:14:15 -5.99 -4.02 -529.459009 2 1 iter: 17 03:15:15 -6.36 -4.28 -529.458732 2 1 iter: 18 03:16:15 -6.71 -4.10 -529.459256 2 1 iter: 19 03:17:15 -6.87 -4.36 -529.458851 2 1 iter: 20 03:18:15 -7.01 -4.22 -529.458909 2 1 iter: 21 03:19:15 -7.14 -4.35 -529.458897 2 1 iter: 22 03:20:15 -7.11 -4.24 -529.459098 2 1 iter: 23 03:21:15 -7.13 -4.57 -529.459063 2 1 iter: 24 03:22:15 -7.17 -4.55 -529.459546 2 1 iter: 25 03:23:15 -7.69 -4.53 -529.459292 2 1 Converged after 25 iterations. Dipole moment: (-58.258972, -50.985699, -0.452503) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.073111 Potential: -578.794443 External: +0.000000 XC: -389.392051 Entropy (-ST): -1.756525 Local: +23.532352 -------------------------- Free energy: -530.337555 Extrapolated: -529.459292 Dipole-layer corrected work functions: 5.686040, 7.058896 eV Fermi level: -6.37247 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41730 0.40682 0 339 -6.40044 0.37965 0 340 -6.35739 0.30826 0 341 -6.32026 0.24824 1 338 -6.42409 0.41750 1 339 -6.40193 0.38208 1 340 -6.38236 0.34980 1 341 -6.35448 0.30343 No gap Forces in eV/Ang: 0 O 0.00087 -0.02489 -0.33068 1 O 0.00078 -0.00641 0.49855 2 O -0.45231 -0.00004 -0.66550 3 O 0.45105 -0.00004 -0.66561 4 O -0.00046 0.02738 -0.03670 5 O 0.02754 0.17803 0.12806 6 O 0.01173 0.00067 -0.05786 7 O -0.01388 0.00042 -0.05805 8 O 0.11929 0.12353 0.00175 9 O -0.01601 -0.04924 0.07749 10 O 0.04296 0.00140 -0.03143 11 O -0.00734 -0.00376 0.06563 12 O -0.02256 0.07364 0.06430 13 O -0.04705 0.01539 0.09795 14 O 0.00086 0.02505 -0.33211 15 O 0.00096 0.00706 0.49740 16 O -0.45464 -0.01069 -0.65679 17 O 0.45599 -0.01001 -0.65665 18 O 0.00039 -0.02784 -0.03299 19 O 0.02838 -0.17518 0.12232 20 O -0.03926 0.00326 -0.03074 21 O 0.03586 0.00187 -0.03418 22 O 0.12508 -0.12762 0.01815 23 O -0.02078 0.03691 0.09968 24 O 0.00963 0.00561 -0.01175 25 O -0.01622 -0.00771 0.06955 26 O -0.02306 -0.07996 0.01697 27 O -0.04725 0.00453 -0.04681 28 O 0.01059 -0.06831 0.06816 29 O -0.00213 0.00100 -0.33811 30 O 0.00160 -0.00055 0.51607 31 O -0.45482 0.01076 -0.65693 32 O 0.45618 0.01005 -0.65677 33 O -0.00588 0.00552 -0.10425 34 O 0.04159 0.00348 0.20453 35 O -0.03858 -0.00377 -0.03185 36 O 0.03531 -0.00212 -0.03471 37 O -0.00293 0.00042 -0.04444 38 O -0.01228 0.00551 0.04166 39 O 0.00978 -0.00885 -0.01044 40 O -0.01537 0.01060 0.07608 41 O -0.06155 -0.01234 -0.05900 42 O -0.00255 0.05773 0.07393 43 O 0.00076 0.00184 1.43206 44 O 0.00077 -0.00190 1.43102 45 O 0.00125 0.00015 1.40007 46 Ru 0.00029 -0.00299 1.62987 47 Ru -0.00032 0.00093 -2.40446 48 Ru -0.00121 0.07693 0.26953 49 Ru -0.00381 -0.00063 -0.43094 50 Ru 0.00975 -0.01012 0.04757 51 Ru -0.04448 0.00075 0.11780 52 Ru -0.04014 -0.06833 0.08889 53 Ru 0.05821 -0.00557 0.16437 54 Ru 0.00028 0.00299 1.63003 55 Ru -0.00305 0.04555 -2.37772 56 Ru -0.00197 -0.07951 0.27172 57 Ru 0.00077 0.11281 -0.37556 58 Ru 0.01184 0.00831 0.05128 59 Ru -0.03707 0.02538 0.00291 60 Ru -0.03293 0.05412 0.08418 61 Ru 0.02885 -0.05868 0.05337 62 Ru 0.00003 -0.00002 1.64064 63 Ru -0.00297 -0.04666 -2.37914 64 Ru -0.00677 0.00270 0.28085 65 Ru 0.00047 -0.11428 -0.37293 66 Ru -0.04595 -0.00009 -0.02644 67 Ru -0.03705 -0.03096 0.00075 68 Ru 0.02970 0.07046 0.05392 69 O -0.03532 -0.01661 0.04706 70 O 0.06764 -0.07499 0.08886 71 O 0.05986 0.06054 0.09960 72 O 0.08268 0.02154 -0.07362 73 Ti -0.11280 0.01774 0.00459 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196076 0.001034 20.161069 ( 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 -0.015348 -0.026079 23.337224 ( 0.0000, 0.0000, 0.0000) 9 O 3.211449 -0.018660 22.737486 ( 0.0000, 0.0000, 0.0000) 10 O 1.244699 1.554313 21.426200 ( 0.0000, 0.0000, 0.0000) 11 O 5.152101 1.555087 21.408819 ( 0.0000, 0.0000, 0.0000) 12 O 0.020529 0.038541 25.759684 ( 0.0000, 0.0000, 0.0000) 13 O 4.426577 1.555946 24.602044 ( 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 3.195801 3.107742 20.161746 ( 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 -0.014819 3.135427 23.336131 ( 0.0000, 0.0000, 0.0000) 23 O 3.211748 3.127821 22.735083 ( 0.0000, 0.0000, 0.0000) 24 O 1.238827 4.669340 21.413263 ( 0.0000, 0.0000, 0.0000) 25 O 5.158152 4.671885 21.394509 ( 0.0000, 0.0000, 0.0000) 26 O 0.021369 3.071739 25.766666 ( 0.0000, 0.0000, 0.0000) 27 O 4.481219 4.666280 24.760862 ( 0.0000, 0.0000, 0.0000) 28 O 1.953075 4.700241 24.707672 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.192857 6.217787 20.176534 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004191 6.218203 23.396504 ( 0.0000, 0.0000, 0.0000) 38 O 3.209640 6.217792 22.559744 ( 0.0000, 0.0000, 0.0000) 39 O 1.238706 7.766714 21.413742 ( 0.0000, 0.0000, 0.0000) 40 O 5.157953 7.763816 21.394331 ( 0.0000, 0.0000, 0.0000) 41 O 4.480659 7.768091 24.764376 ( 0.0000, 0.0000, 0.0000) 42 O 1.953193 7.735059 24.713184 ( 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 -0.001043 -0.012061 21.392783 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197924 1.553870 21.465010 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201308 -0.025303 24.854884 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000501 1.556575 24.657645 ( 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 -0.000839 3.121407 21.392069 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198627 4.655501 21.446343 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201369 3.131423 24.853652 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.023407 4.597817 24.637532 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000317 6.217807 21.426816 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198533 7.780752 21.447563 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.023138 7.835139 24.635951 ( 0.0000, 0.0000, 0.0000) 69 O 3.227270 6.203777 26.820887 ( 0.0000, 0.0000, 0.0000) 70 O 3.129696 2.998426 26.540490 ( 0.0000, 0.0000, 0.0000) 71 O 3.134031 0.114938 26.541480 ( 0.0000, 0.0000, 0.0000) 72 O 1.964768 1.553097 24.559759 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.237965 6.215861 25.173162 ( 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 03:25:26 -2.33 +inf -530.222918 3 1 iter: 2 03:26:27 -1.53 -2.13 -605.630744 36 1 iter: 3 03:27:27 -1.94 -1.23 -536.326227 36 1 iter: 4 03:28:27 -1.89 -1.71 -529.676043 4 1 iter: 5 03:29:26 -2.82 -2.42 -529.559072 4 1 iter: 6 03:30:26 -3.49 -2.65 -529.509041 3 1 iter: 7 03:31:26 -3.70 -2.97 -529.479410 3 1 iter: 8 03:32:26 -4.26 -3.21 -529.481101 3 1 iter: 9 03:33:26 -4.37 -3.27 -529.505015 3 1 iter: 10 03:34:26 -4.36 -2.91 -529.473845 2 1 iter: 11 03:35:26 -4.92 -3.51 -529.477541 3 1 iter: 12 03:36:26 -5.18 -3.36 -529.476200 3 1 iter: 13 03:37:25 -5.23 -3.46 -529.475235 3 1 iter: 14 03:38:25 -5.08 -3.45 -529.470603 2 1 iter: 15 03:39:25 -5.50 -3.58 -529.471948 2 1 iter: 16 03:40:25 -5.55 -3.93 -529.471117 2 1 iter: 17 03:41:26 -5.96 -3.99 -529.471016 2 1 iter: 18 03:42:26 -6.07 -3.96 -529.471257 2 1 iter: 19 03:43:26 -6.55 -3.96 -529.471510 2 1 iter: 20 03:44:26 -6.62 -4.26 -529.471219 2 1 iter: 21 03:45:26 -6.34 -4.14 -529.471927 2 1 iter: 22 03:46:26 -6.62 -4.42 -529.471792 2 1 iter: 23 03:47:26 -6.77 -4.53 -529.471658 2 1 iter: 24 03:48:26 -7.09 -4.65 -529.471979 2 1 iter: 25 03:49:26 -7.36 -4.46 -529.471986 2 1 iter: 26 03:50:26 -7.40 -4.40 -529.471793 2 1 Converged after 26 iterations. Dipole moment: (-59.172019, -51.822760, -0.453160) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +414.098333 Potential: -577.201580 External: +0.000000 XC: -389.019897 Entropy (-ST): -1.754406 Local: +23.528555 -------------------------- Free energy: -530.348996 Extrapolated: -529.471793 Dipole-layer corrected work functions: 5.686141, 7.060988 eV Fermi level: -6.37356 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41867 0.40727 0 339 -6.39839 0.37449 0 340 -6.35304 0.29924 0 341 -6.32155 0.24855 1 338 -6.42508 0.41735 1 339 -6.40194 0.38031 1 340 -6.38193 0.34727 1 341 -6.35617 0.30441 No gap Forces in eV/Ang: 0 O 0.00045 -0.02370 -0.32939 1 O 0.00015 -0.00630 0.49676 2 O -0.45233 -0.00003 -0.66569 3 O 0.45144 -0.00003 -0.66554 4 O 0.00139 0.02636 0.04728 5 O 0.02402 0.17423 0.14986 6 O 0.01441 0.00080 -0.06248 7 O -0.01714 0.00059 -0.06342 8 O 0.07372 0.07627 0.08483 9 O -0.00771 -0.08307 0.01913 10 O 0.03370 0.00115 -0.06823 11 O -0.05131 -0.00368 0.04105 12 O -0.02238 -0.02508 0.03271 13 O 0.02836 -0.00829 0.07149 14 O 0.00042 0.02411 -0.33046 15 O 0.00037 0.00697 0.49563 16 O -0.45476 -0.01055 -0.65684 17 O 0.45599 -0.00994 -0.65666 18 O 0.00273 -0.02507 0.04442 19 O 0.02487 -0.17169 0.14536 20 O -0.03788 0.00364 -0.03292 21 O 0.03404 0.00201 -0.03733 22 O 0.07461 -0.07458 0.09890 23 O -0.00687 0.07735 0.02287 24 O 0.00854 0.00288 -0.05142 25 O -0.01529 -0.00755 0.03072 26 O -0.01918 0.01616 0.00623 27 O 0.04778 -0.03717 -0.02883 28 O -0.04278 -0.09787 0.08129 29 O -0.00152 0.00071 -0.33883 30 O 0.00142 -0.00046 0.51488 31 O -0.45487 0.01062 -0.65698 32 O 0.45611 0.01000 -0.65676 33 O -0.00927 0.00244 -0.04827 34 O 0.02891 0.00352 0.20545 35 O -0.03687 -0.00427 -0.03449 36 O 0.03311 -0.00241 -0.03834 37 O 0.00222 0.00340 0.05651 38 O -0.01864 0.00188 -0.00287 39 O 0.00896 -0.00603 -0.05218 40 O -0.01196 0.00563 0.03577 41 O 0.04330 0.01597 -0.04139 42 O -0.04419 0.09242 0.07366 43 O 0.00054 0.00163 1.43383 44 O 0.00060 -0.00159 1.43277 45 O 0.00146 0.00006 1.40136 46 Ru 0.00008 -0.00286 1.62863 47 Ru -0.00021 0.00081 -2.40763 48 Ru 0.00139 0.07738 0.26660 49 Ru -0.00252 -0.00081 -0.43285 50 Ru 0.00163 -0.00155 0.06127 51 Ru 0.01240 0.00305 0.10950 52 Ru -0.02652 -0.10188 0.08819 53 Ru 0.04857 -0.00840 -0.01399 54 Ru 0.00005 0.00285 1.62875 55 Ru -0.00318 0.04584 -2.38040 56 Ru 0.00047 -0.08035 0.27024 57 Ru 0.00256 0.10719 -0.38447 58 Ru 0.00153 0.00095 0.06657 59 Ru -0.00556 -0.01475 0.03999 60 Ru -0.02553 0.14269 0.08328 61 Ru -0.02731 -0.11603 0.01408 62 Ru -0.00001 -0.00004 1.63976 63 Ru -0.00307 -0.04690 -2.38187 64 Ru -0.00608 0.00292 0.27366 65 Ru 0.00240 -0.10836 -0.38240 66 Ru -0.01062 -0.00036 -0.00250 67 Ru -0.00413 0.00666 0.02649 68 Ru -0.03234 0.13124 0.02605 69 O -0.04528 -0.01076 0.01036 70 O 0.05261 -0.05625 0.00976 71 O 0.04878 0.04927 0.02773 72 O 0.01731 0.01077 -0.00041 73 Ti -0.05549 -0.01150 0.04608 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195977 0.001400 20.160667 ( 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 -0.009957 -0.023030 23.338111 ( 0.0000, 0.0000, 0.0000) 9 O 3.208882 -0.018927 22.741541 ( 0.0000, 0.0000, 0.0000) 10 O 1.245516 1.554332 21.426877 ( 0.0000, 0.0000, 0.0000) 11 O 5.152624 1.554970 21.412827 ( 0.0000, 0.0000, 0.0000) 12 O 0.019018 0.038592 25.763021 ( 0.0000, 0.0000, 0.0000) 13 O 4.425761 1.556429 24.606191 ( 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 3.195721 3.107318 20.161473 ( 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 -0.009472 3.132285 23.337706 ( 0.0000, 0.0000, 0.0000) 23 O 3.209378 3.127713 22.739540 ( 0.0000, 0.0000, 0.0000) 24 O 1.238922 4.669882 21.413846 ( 0.0000, 0.0000, 0.0000) 25 O 5.157595 4.670994 21.398269 ( 0.0000, 0.0000, 0.0000) 26 O 0.019737 3.071351 25.768497 ( 0.0000, 0.0000, 0.0000) 27 O 4.479408 4.667712 24.761052 ( 0.0000, 0.0000, 0.0000) 28 O 1.952403 4.698252 24.713790 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.192719 6.217943 20.175454 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003002 6.218092 23.392942 ( 0.0000, 0.0000, 0.0000) 38 O 3.208869 6.217944 22.561349 ( 0.0000, 0.0000, 0.0000) 39 O 1.238800 7.766061 21.414355 ( 0.0000, 0.0000, 0.0000) 40 O 5.157406 7.764776 21.398309 ( 0.0000, 0.0000, 0.0000) 41 O 4.478678 7.766684 24.763860 ( 0.0000, 0.0000, 0.0000) 42 O 1.951999 7.736858 24.719388 ( 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 -0.012139 21.394967 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196939 1.553848 21.469257 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200655 -0.026571 24.861035 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.002258 1.556208 24.664376 ( 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 -0.000277 3.121439 21.394433 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197341 4.655277 21.448389 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201136 3.132269 24.859669 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.022766 4.597636 24.638168 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001222 6.217799 21.425411 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197223 7.780871 21.449539 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.022279 7.835713 24.636596 ( 0.0000, 0.0000, 0.0000) 69 O 3.223754 6.202367 26.827575 ( 0.0000, 0.0000, 0.0000) 70 O 3.134813 2.995254 26.546274 ( 0.0000, 0.0000, 0.0000) 71 O 3.139202 0.117802 26.547632 ( 0.0000, 0.0000, 0.0000) 72 O 1.967067 1.553191 24.561749 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.232754 6.216374 25.178827 ( 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 03:52:38 -2.58 +inf -529.945983 3 1 iter: 2 03:53:39 -1.73 -2.22 -581.210039 4 1 iter: 3 03:54:39 -2.00 -1.29 -531.185556 3 1 iter: 4 03:55:39 -2.32 -2.05 -529.530585 3 1 iter: 5 03:56:39 -3.01 -2.74 -529.515153 3 1 iter: 6 03:57:39 -3.62 -2.89 -529.487763 3 1 iter: 7 03:58:39 -3.87 -3.32 -529.478342 3 1 iter: 8 03:59:39 -4.57 -3.29 -529.516807 3 1 iter: 9 04:00:39 -4.67 -2.89 -529.485780 2 1 iter: 10 04:01:39 -4.90 -3.36 -529.484740 2 1 iter: 11 04:02:39 -5.17 -3.34 -529.480466 2 1 iter: 12 04:03:40 -5.38 -3.64 -529.478591 3 1 iter: 13 04:04:40 -5.78 -3.81 -529.479294 3 1 iter: 14 04:05:40 -5.77 -3.83 -529.478334 2 1 iter: 15 04:06:40 -5.75 -4.03 -529.477591 2 1 iter: 16 04:07:40 -6.25 -4.06 -529.479944 2 1 iter: 17 04:08:40 -6.05 -3.71 -529.477251 2 1 iter: 18 04:09:40 -6.47 -4.01 -529.477382 2 1 iter: 19 04:10:40 -6.88 -4.29 -529.477368 2 1 iter: 20 04:11:40 -6.84 -4.19 -529.477397 2 1 iter: 21 04:12:40 -6.82 -4.33 -529.477767 2 1 iter: 22 04:13:40 -6.99 -4.67 -529.477844 2 1 iter: 23 04:14:40 -7.51 -4.69 -529.477932 2 1 Converged after 23 iterations. Dipole moment: (-59.709049, -52.091969, -0.452453) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +413.015471 Potential: -576.328746 External: +0.000000 XC: -388.808865 Entropy (-ST): -1.753771 Local: +23.521094 -------------------------- Free energy: -530.354817 Extrapolated: -529.477932 Dipole-layer corrected work functions: 5.685720, 7.058423 eV Fermi level: -6.37207 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41719 0.40729 0 339 -6.39637 0.37363 0 340 -6.34889 0.29487 0 341 -6.32063 0.24945 1 338 -6.42331 0.41691 1 339 -6.40019 0.37989 1 340 -6.37972 0.34607 1 341 -6.35518 0.30525 No gap Forces in eV/Ang: 0 O 0.00016 -0.02272 -0.32936 1 O -0.00012 -0.00645 0.49891 2 O -0.45288 -0.00003 -0.66459 3 O 0.45224 -0.00002 -0.66432 4 O 0.00420 0.02181 0.08465 5 O 0.02006 0.17063 0.17321 6 O 0.01515 0.00082 -0.06505 7 O -0.01816 0.00064 -0.06726 8 O 0.03887 0.03746 0.11761 9 O -0.01306 -0.09225 -0.00064 10 O 0.02074 0.00125 -0.07840 11 O -0.07413 -0.00298 0.02154 12 O -0.02018 -0.05044 0.03687 13 O 0.06127 -0.01820 0.03673 14 O 0.00011 0.02325 -0.33017 15 O 0.00012 0.00708 0.49800 16 O -0.45530 -0.01029 -0.65573 17 O 0.45642 -0.00973 -0.65555 18 O 0.00550 -0.01985 0.07902 19 O 0.02088 -0.16839 0.17019 20 O -0.03788 0.00371 -0.03403 21 O 0.03404 0.00163 -0.03969 22 O 0.04051 -0.03387 0.11941 23 O -0.01297 0.09227 -0.00663 24 O -0.00289 -0.00066 -0.06340 25 O -0.00431 -0.00893 0.01465 26 O -0.01498 0.04034 0.01915 27 O 0.05757 -0.03378 -0.01430 28 O -0.05168 -0.09365 0.08498 29 O -0.00112 0.00052 -0.34011 30 O 0.00149 -0.00039 0.51572 31 O -0.45536 0.01036 -0.65587 32 O 0.45649 0.00979 -0.65565 33 O -0.00690 -0.00035 -0.01054 34 O 0.01941 0.00344 0.20585 35 O -0.03671 -0.00429 -0.03585 36 O 0.03291 -0.00201 -0.04102 37 O 0.00567 0.00250 0.11106 38 O -0.01844 -0.00141 -0.02390 39 O -0.00246 -0.00278 -0.06570 40 O -0.00048 0.00575 0.01705 41 O 0.05654 0.01271 -0.02017 42 O -0.04694 0.08551 0.06297 43 O 0.00041 0.00164 1.43516 44 O 0.00049 -0.00157 1.43415 45 O 0.00155 -0.00000 1.40228 46 Ru -0.00004 -0.00292 1.62993 47 Ru -0.00019 0.00071 -2.40675 48 Ru 0.00247 0.07878 0.27744 49 Ru -0.00154 -0.00075 -0.42664 50 Ru -0.00306 0.01037 0.03743 51 Ru 0.03573 0.00298 0.07348 52 Ru 0.00226 -0.05884 0.05890 53 Ru 0.02399 -0.00834 -0.08752 54 Ru -0.00007 0.00292 1.63003 55 Ru -0.00317 0.04663 -2.37962 56 Ru 0.00152 -0.08162 0.28179 57 Ru 0.00333 0.10125 -0.38588 58 Ru -0.00497 -0.01071 0.04320 59 Ru 0.01306 -0.02570 0.03246 60 Ru -0.00006 0.11434 0.05149 61 Ru -0.05418 -0.09708 -0.00273 62 Ru 0.00000 -0.00005 1.64116 63 Ru -0.00306 -0.04761 -2.38095 64 Ru -0.00603 0.00294 0.27571 65 Ru 0.00329 -0.10232 -0.38438 66 Ru 0.01163 -0.00058 0.01736 67 Ru 0.01493 0.01991 0.01834 68 Ru -0.06017 0.11043 0.01115 69 O -0.04089 0.00189 -0.04633 70 O 0.04197 -0.05581 0.00593 71 O 0.03576 0.05027 -0.00005 72 O -0.00583 0.00496 0.04469 73 Ti -0.02542 -0.02355 0.07230 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195868 0.002190 20.162254 ( 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 -0.002861 -0.019261 23.342500 ( 0.0000, 0.0000, 0.0000) 9 O 3.205062 -0.020728 22.747798 ( 0.0000, 0.0000, 0.0000) 10 O 1.247057 1.554369 21.426819 ( 0.0000, 0.0000, 0.0000) 11 O 5.151940 1.554797 21.418025 ( 0.0000, 0.0000, 0.0000) 12 O 0.016400 0.036813 25.767061 ( 0.0000, 0.0000, 0.0000) 13 O 4.425657 1.556607 24.611867 ( 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 3.195645 3.106493 20.163134 ( 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 -0.002358 3.128443 23.342888 ( 0.0000, 0.0000, 0.0000) 23 O 3.205804 3.129049 22.746072 ( 0.0000, 0.0000, 0.0000) 24 O 1.239088 4.670393 21.413677 ( 0.0000, 0.0000, 0.0000) 25 O 5.157029 4.669549 21.403062 ( 0.0000, 0.0000, 0.0000) 26 O 0.017126 3.072433 25.770406 ( 0.0000, 0.0000, 0.0000) 27 O 4.477634 4.669976 24.762321 ( 0.0000, 0.0000, 0.0000) 28 O 1.950431 4.693938 24.725359 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.192390 6.218118 20.174817 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001188 6.217941 23.390418 ( 0.0000, 0.0000, 0.0000) 38 O 3.207500 6.218093 22.563993 ( 0.0000, 0.0000, 0.0000) 39 O 1.238974 7.765368 21.414175 ( 0.0000, 0.0000, 0.0000) 40 O 5.156923 7.766259 21.403380 ( 0.0000, 0.0000, 0.0000) 41 O 4.476672 7.763869 24.764268 ( 0.0000, 0.0000, 0.0000) 42 O 1.949472 7.740700 24.730586 ( 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 0.000162 -0.012047 21.398650 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196635 1.553846 21.476355 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199787 -0.029465 24.870893 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.004520 1.555546 24.670812 ( 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 0.000439 3.121289 21.398466 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196152 4.654592 21.452633 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200730 3.135656 24.869142 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.020477 4.597069 24.639693 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002644 6.217783 21.423450 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196041 7.781341 21.453449 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.019617 7.836951 24.638313 ( 0.0000, 0.0000, 0.0000) 69 O 3.217466 6.200578 26.839113 ( 0.0000, 0.0000, 0.0000) 70 O 3.144091 2.990326 26.555671 ( 0.0000, 0.0000, 0.0000) 71 O 3.148649 0.122203 26.557033 ( 0.0000, 0.0000, 0.0000) 72 O 1.969463 1.553499 24.570564 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.224763 6.216442 25.190974 ( 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 04:16:52 -2.20 +inf -530.185398 3 1 iter: 2 04:17:52 -1.51 -2.13 -604.760053 36 1 iter: 3 04:18:53 -1.90 -1.23 -535.466749 36 1 iter: 4 04:19:53 -1.95 -1.74 -529.572396 4 1 iter: 5 04:20:54 -2.86 -2.60 -529.546939 3 1 iter: 6 04:21:54 -3.42 -2.75 -529.513213 3 1 iter: 7 04:22:54 -3.57 -3.02 -529.484959 3 1 iter: 8 04:23:54 -4.32 -3.19 -529.493182 3 1 iter: 9 04:24:54 -4.31 -3.28 -529.496617 3 1 iter: 10 04:25:54 -4.56 -3.15 -529.483781 3 1 iter: 11 04:26:54 -4.86 -3.39 -529.489438 2 1 iter: 12 04:27:54 -5.12 -3.37 -529.487989 2 1 iter: 13 04:28:54 -5.16 -3.48 -529.485575 3 1 iter: 14 04:29:54 -5.26 -3.60 -529.483246 2 1 iter: 15 04:30:54 -5.45 -3.74 -529.483822 2 1 iter: 16 04:31:54 -5.63 -4.01 -529.483219 2 1 iter: 17 04:32:54 -6.10 -3.90 -529.483661 2 1 iter: 18 04:33:54 -6.30 -4.14 -529.483767 2 1 iter: 19 04:34:54 -6.43 -4.18 -529.483495 2 1 iter: 20 04:35:54 -6.30 -4.17 -529.483815 2 1 iter: 21 04:36:54 -6.27 -4.40 -529.484705 2 1 iter: 22 04:37:54 -6.96 -4.15 -529.484088 2 1 iter: 23 04:38:54 -7.39 -4.65 -529.484061 2 1 iter: 24 04:39:54 -7.51 -4.71 -529.484275 2 1 Converged after 24 iterations. Dipole moment: (-60.260481, -52.132807, -0.450721) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +411.484368 Potential: -575.057597 External: +0.000000 XC: -388.537539 Entropy (-ST): -1.753925 Local: +23.503456 -------------------------- Free energy: -530.361237 Extrapolated: -529.484275 Dipole-layer corrected work functions: 5.685436, 7.052885 eV Fermi level: -6.36916 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41401 0.40686 0 339 -6.39442 0.37520 0 340 -6.34349 0.29078 0 341 -6.31906 0.25154 1 338 -6.41976 0.41591 1 339 -6.39681 0.37913 1 340 -6.37596 0.34465 1 341 -6.35313 0.30667 No gap Forces in eV/Ang: 0 O -0.00009 -0.02070 -0.32777 1 O -0.00011 -0.00653 0.50450 2 O -0.45233 -0.00004 -0.66454 3 O 0.45203 -0.00003 -0.66412 4 O 0.00577 0.01393 0.09386 5 O 0.01446 0.16598 0.21368 6 O 0.01565 0.00075 -0.06696 7 O -0.01896 0.00060 -0.07033 8 O 0.00441 0.00614 0.09129 9 O -0.01065 -0.08077 0.00343 10 O -0.00579 0.00107 -0.06236 11 O -0.06536 -0.00082 -0.00022 12 O -0.01338 -0.03376 0.05589 13 O 0.07728 -0.01971 -0.00597 14 O -0.00015 0.02131 -0.32816 15 O 0.00013 0.00707 0.50404 16 O -0.45467 -0.01005 -0.65570 17 O 0.45555 -0.00956 -0.65551 18 O 0.00648 -0.01202 0.08700 19 O 0.01519 -0.16420 0.21360 20 O -0.03811 0.00329 -0.03394 21 O 0.03441 0.00055 -0.04047 22 O 0.00646 -0.00248 0.08047 23 O -0.01427 0.08655 -0.01308 24 O -0.02707 -0.00632 -0.05817 25 O 0.01155 -0.00425 0.00124 26 O -0.00853 0.03044 0.04615 27 O 0.03142 -0.01288 0.00378 28 O -0.04888 -0.05272 0.03117 29 O -0.00052 0.00029 -0.33977 30 O 0.00188 -0.00031 0.51827 31 O -0.45468 0.01011 -0.65583 32 O 0.45557 0.00963 -0.65559 33 O 0.00156 -0.00497 0.04105 34 O 0.00834 0.00310 0.20182 35 O -0.03686 -0.00366 -0.03584 36 O 0.03314 -0.00075 -0.04201 37 O -0.00018 0.00187 0.16811 38 O -0.01048 -0.00589 -0.05305 39 O -0.02635 0.00361 -0.06225 40 O 0.01295 -0.00097 -0.00099 41 O 0.03152 0.00259 0.00417 42 O -0.04090 0.04905 0.03133 43 O 0.00028 0.00250 1.43559 44 O 0.00038 -0.00246 1.43473 45 O 0.00155 -0.00004 1.40233 46 Ru -0.00021 -0.00264 1.63083 47 Ru -0.00032 0.00055 -2.40646 48 Ru 0.00193 0.08177 0.30547 49 Ru 0.00034 -0.00036 -0.41135 50 Ru -0.00365 0.02753 -0.00395 51 Ru 0.03790 0.00123 0.02002 52 Ru 0.04029 0.03947 0.03044 53 Ru -0.00741 -0.00743 -0.10840 54 Ru -0.00023 0.00263 1.63088 55 Ru -0.00298 0.04769 -2.37889 56 Ru 0.00097 -0.08417 0.31050 57 Ru 0.00423 0.09167 -0.38135 58 Ru -0.00755 -0.02763 0.00017 59 Ru 0.02567 -0.01987 0.00538 60 Ru 0.03521 0.00642 0.04539 61 Ru -0.06523 -0.05175 -0.00950 62 Ru 0.00001 -0.00002 1.64177 63 Ru -0.00288 -0.04847 -2.37997 64 Ru -0.00761 0.00282 0.28687 65 Ru 0.00433 -0.09280 -0.38078 66 Ru 0.03277 -0.00100 0.04961 67 Ru 0.02763 0.01973 -0.00210 68 Ru -0.06918 0.05735 0.00302 69 O -0.01238 0.01601 -0.09284 70 O 0.02177 -0.04206 -0.04964 71 O 0.04365 0.04535 -0.03751 72 O -0.00609 -0.00250 0.04583 73 Ti -0.01722 -0.02817 0.05546 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195974 0.003126 20.164606 ( 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 0.000933 -0.016276 23.346203 ( 0.0000, 0.0000, 0.0000) 9 O 3.203533 -0.023841 22.750036 ( 0.0000, 0.0000, 0.0000) 10 O 1.247936 1.554427 21.424426 ( 0.0000, 0.0000, 0.0000) 11 O 5.149886 1.554665 21.420318 ( 0.0000, 0.0000, 0.0000) 12 O 0.015476 0.036359 25.770359 ( 0.0000, 0.0000, 0.0000) 13 O 4.427094 1.556350 24.614626 ( 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 3.195796 3.105595 20.165371 ( 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 0.001523 3.125507 23.346791 ( 0.0000, 0.0000, 0.0000) 23 O 3.204247 3.132014 22.748279 ( 0.0000, 0.0000, 0.0000) 24 O 1.238658 4.670477 21.411847 ( 0.0000, 0.0000, 0.0000) 25 O 5.156906 4.668904 21.405377 ( 0.0000, 0.0000, 0.0000) 26 O 0.016307 3.072506 25.772362 ( 0.0000, 0.0000, 0.0000) 27 O 4.477702 4.669698 24.761313 ( 0.0000, 0.0000, 0.0000) 28 O 1.948749 4.690221 24.729587 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.192300 6.218127 20.174130 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000695 6.217967 23.393168 ( 0.0000, 0.0000, 0.0000) 38 O 3.206627 6.218069 22.564050 ( 0.0000, 0.0000, 0.0000) 39 O 1.238568 7.765121 21.412257 ( 0.0000, 0.0000, 0.0000) 40 O 5.156888 7.766818 21.405821 ( 0.0000, 0.0000, 0.0000) 41 O 4.476559 7.763576 24.762860 ( 0.0000, 0.0000, 0.0000) 42 O 1.947691 7.744113 24.734649 ( 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 0.000345 -0.011506 21.400429 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196916 1.553905 21.480318 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199914 -0.030578 24.874716 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.006229 1.555101 24.671930 ( 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 0.000560 3.120704 21.400498 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195929 4.654185 21.453980 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200961 3.138045 24.873066 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.018778 4.594335 24.640367 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002884 6.217751 21.423861 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195870 7.781576 21.454435 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.017711 7.840219 24.639408 ( 0.0000, 0.0000, 0.0000) 69 O 3.215065 6.200264 26.839009 ( 0.0000, 0.0000, 0.0000) 70 O 3.146755 2.986458 26.557515 ( 0.0000, 0.0000, 0.0000) 71 O 3.151590 0.125941 26.559229 ( 0.0000, 0.0000, 0.0000) 72 O 1.970975 1.553885 24.571851 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.221004 6.215966 25.193440 ( 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 04:42:05 -2.84 +inf -530.022325 3 1 iter: 2 04:43:05 -1.67 -2.19 -586.785548 36 1 iter: 3 04:44:06 -2.00 -1.28 -531.959058 34 1 iter: 4 04:45:06 -2.40 -1.96 -529.583872 4 1 iter: 5 04:46:06 -2.99 -2.72 -529.536886 3 1 iter: 6 04:47:06 -3.48 -2.83 -529.500358 3 1 iter: 7 04:48:06 -3.75 -3.23 -529.487011 3 1 iter: 8 04:49:06 -4.57 -3.37 -529.491967 3 1 iter: 9 04:50:06 -4.86 -3.48 -529.489819 2 1 iter: 10 04:51:06 -5.07 -3.65 -529.488034 2 1 iter: 11 04:52:06 -5.42 -3.88 -529.489045 3 1 iter: 12 04:53:06 -5.69 -3.69 -529.488669 2 1 iter: 13 04:54:06 -5.86 -3.86 -529.487211 2 1 iter: 14 04:55:06 -6.19 -4.06 -529.487572 2 1 iter: 15 04:56:06 -6.17 -4.19 -529.487763 2 1 iter: 16 04:57:06 -6.28 -4.25 -529.487233 2 1 iter: 17 04:58:06 -6.88 -4.32 -529.487336 2 1 iter: 18 04:59:06 -7.18 -4.42 -529.487443 2 1 iter: 19 05:00:06 -7.29 -4.47 -529.487355 2 1 iter: 20 05:01:06 -6.94 -4.49 -529.487498 2 1 iter: 21 05:02:06 -7.17 -4.66 -529.487780 2 1 iter: 22 05:03:06 -7.48 -4.57 -529.487591 2 1 Converged after 22 iterations. Dipole moment: (-60.555994, -52.191408, -0.446664) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +411.673797 Potential: -575.201682 External: +0.000000 XC: -388.573938 Entropy (-ST): -1.755083 Local: +23.491774 -------------------------- Free energy: -530.365132 Extrapolated: -529.487591 Dipole-layer corrected work functions: 5.686329, 7.041468 eV Fermi level: -6.36390 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40832 0.40617 0 339 -6.39013 0.37680 0 340 -6.34062 0.29470 0 341 -6.31424 0.25223 1 338 -6.41410 0.41529 1 339 -6.39189 0.37969 1 340 -6.37195 0.34674 1 341 -6.34854 0.30779 No gap Forces in eV/Ang: 0 O -0.00024 -0.02038 -0.33014 1 O 0.00008 -0.00706 0.50869 2 O -0.45316 -0.00004 -0.66547 3 O 0.45291 -0.00003 -0.66509 4 O 0.00562 0.00595 0.06373 5 O 0.00841 0.16437 0.22695 6 O 0.01454 0.00062 -0.06705 7 O -0.01761 0.00047 -0.07098 8 O -0.00919 0.00408 0.05101 9 O -0.00694 -0.05376 0.01340 10 O -0.01258 0.00082 -0.03116 11 O -0.02488 -0.00000 0.01100 12 O -0.01409 -0.00505 0.06048 13 O 0.07340 -0.01173 -0.01450 14 O -0.00028 0.02091 -0.33032 15 O 0.00029 0.00750 0.50857 16 O -0.45547 -0.01002 -0.65667 17 O 0.45618 -0.00963 -0.65655 18 O 0.00599 -0.00526 0.06050 19 O 0.00886 -0.16296 0.22829 20 O -0.03906 0.00184 -0.03344 21 O 0.03580 -0.00123 -0.04015 22 O -0.00919 -0.00232 0.03773 23 O -0.01122 0.05939 0.00089 24 O -0.03794 -0.01047 -0.03737 25 O 0.02149 -0.00146 0.00330 26 O -0.00973 0.00773 0.05440 27 O 0.00004 0.00912 0.02375 28 O -0.02348 -0.01904 0.04099 29 O -0.00035 0.00020 -0.34216 30 O 0.00204 -0.00027 0.51768 31 O -0.45546 0.01007 -0.65680 32 O 0.45619 0.00969 -0.65662 33 O 0.00758 -0.00583 0.05035 34 O 0.00205 0.00257 0.20576 35 O -0.03794 -0.00199 -0.03516 36 O 0.03463 0.00123 -0.04162 37 O 0.00277 -0.00077 0.13423 38 O -0.01204 -0.00637 -0.05615 39 O -0.03693 0.00848 -0.04184 40 O 0.02095 -0.00307 -0.00183 41 O -0.00176 -0.00977 0.02865 42 O -0.01767 0.02152 0.05536 43 O 0.00029 0.00345 1.43403 44 O 0.00040 -0.00348 1.43331 45 O 0.00146 -0.00003 1.40065 46 Ru -0.00031 -0.00245 1.62981 47 Ru -0.00037 0.00049 -2.41103 48 Ru 0.00107 0.08693 0.32494 49 Ru 0.00158 0.00006 -0.40236 50 Ru -0.00589 0.02857 -0.03674 51 Ru 0.01739 -0.00024 -0.02708 52 Ru 0.05119 0.09088 -0.03455 53 Ru -0.01776 -0.00378 -0.07848 54 Ru -0.00033 0.00243 1.62982 55 Ru -0.00273 0.04854 -2.38299 56 Ru 0.00022 -0.08880 0.32954 57 Ru 0.00421 0.08840 -0.37472 58 Ru -0.00912 -0.02889 -0.03632 59 Ru 0.02268 -0.00707 -0.01795 60 Ru 0.04695 -0.07181 -0.03293 61 Ru -0.05068 0.00110 -0.00111 62 Ru 0.00003 0.00000 1.64032 63 Ru -0.00265 -0.04919 -2.38383 64 Ru -0.00837 0.00256 0.28685 65 Ru 0.00438 -0.08964 -0.37473 66 Ru 0.03384 -0.00068 0.06356 67 Ru 0.02431 0.00969 -0.01605 68 Ru -0.05176 -0.00365 0.00746 69 O -0.01666 0.01262 -0.00654 70 O 0.03991 -0.03978 0.01769 71 O 0.06271 0.03583 0.02295 72 O 0.00132 -0.00428 0.05661 73 Ti -0.01260 -0.01867 -0.03670 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196180 0.004752 20.170216 ( 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 0.006725 -0.012261 23.354112 ( 0.0000, 0.0000, 0.0000) 9 O 3.199937 -0.030361 22.758115 ( 0.0000, 0.0000, 0.0000) 10 O 1.249444 1.554522 21.422257 ( 0.0000, 0.0000, 0.0000) 11 O 5.146783 1.554478 21.425290 ( 0.0000, 0.0000, 0.0000) 12 O 0.010565 0.034693 25.776473 ( 0.0000, 0.0000, 0.0000) 13 O 4.429460 1.555751 24.620090 ( 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 3.196058 3.104013 20.170821 ( 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 0.007496 3.121535 23.354923 ( 0.0000, 0.0000, 0.0000) 23 O 3.200595 3.138266 22.755973 ( 0.0000, 0.0000, 0.0000) 24 O 1.237345 4.670423 21.409050 ( 0.0000, 0.0000, 0.0000) 25 O 5.157464 4.667656 21.409502 ( 0.0000, 0.0000, 0.0000) 26 O 0.011765 3.073366 25.775915 ( 0.0000, 0.0000, 0.0000) 27 O 4.476184 4.672777 24.765759 ( 0.0000, 0.0000, 0.0000) 28 O 1.944712 4.683977 24.745318 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.191989 6.218042 20.174991 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000726 6.217876 23.398963 ( 0.0000, 0.0000, 0.0000) 38 O 3.204868 6.217932 22.563363 ( 0.0000, 0.0000, 0.0000) 39 O 1.237313 7.764888 21.409234 ( 0.0000, 0.0000, 0.0000) 40 O 5.157559 7.767866 21.410039 ( 0.0000, 0.0000, 0.0000) 41 O 4.474750 7.759314 24.766671 ( 0.0000, 0.0000, 0.0000) 42 O 1.943415 7.749846 24.750698 ( 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 0.000890 -0.010121 21.402953 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198116 1.553928 21.488662 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200769 -0.031094 24.886260 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.007050 1.554133 24.672516 ( 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 0.000968 3.119257 21.403497 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196167 4.653083 21.458108 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202012 3.140592 24.884518 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.013481 4.592302 24.642704 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002387 6.217699 21.424789 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196226 7.782498 21.458079 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.011974 7.842981 24.642482 ( 0.0000, 0.0000, 0.0000) 69 O 3.207190 6.199110 26.854673 ( 0.0000, 0.0000, 0.0000) 70 O 3.161730 2.981551 26.568406 ( 0.0000, 0.0000, 0.0000) 71 O 3.168271 0.130275 26.570860 ( 0.0000, 0.0000, 0.0000) 72 O 1.973386 1.554165 24.585974 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.211692 6.214755 25.211030 ( 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 05:05:18 -2.02 +inf -529.752027 3 1 iter: 2 05:06:18 -1.88 -2.34 -560.775630 3 1 iter: 3 05:07:18 -2.06 -1.39 -529.592650 4 1 iter: 4 05:08:18 -2.88 -2.63 -529.506806 3 1 iter: 5 05:09:19 -3.37 -3.10 -529.507918 3 1 iter: 6 05:10:19 -3.94 -3.00 -529.495036 3 1 iter: 7 05:11:19 -4.36 -3.32 -529.492885 2 1 iter: 8 05:12:19 -4.70 -3.38 -529.518496 3 1 iter: 9 05:13:20 -4.84 -2.95 -529.493273 3 1 iter: 10 05:14:20 -4.86 -3.47 -529.491133 2 1 iter: 11 05:15:20 -5.11 -3.61 -529.492771 3 1 iter: 12 05:16:20 -5.30 -3.56 -529.492835 2 1 iter: 13 05:17:20 -5.40 -3.76 -529.490262 3 1 iter: 14 05:18:20 -5.68 -3.61 -529.491273 2 1 iter: 15 05:19:20 -6.11 -4.01 -529.491428 2 1 iter: 16 05:20:20 -6.59 -4.14 -529.491337 2 1 iter: 17 05:21:20 -6.42 -4.08 -529.491459 2 1 iter: 18 05:22:20 -6.25 -4.32 -529.492094 2 1 iter: 19 05:23:20 -6.69 -4.32 -529.491454 2 1 iter: 20 05:24:20 -6.79 -4.40 -529.491765 2 1 iter: 21 05:25:20 -7.07 -4.65 -529.491914 2 1 iter: 22 05:26:20 -7.39 -4.45 -529.491710 2 1 iter: 23 05:27:20 -7.53 -4.77 -529.491720 2 1 Converged after 23 iterations. Dipole moment: (-60.438485, -52.094439, -0.446807) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +410.241980 Potential: -574.024629 External: +0.000000 XC: -388.306378 Entropy (-ST): -1.758364 Local: +23.476489 -------------------------- Free energy: -530.370902 Extrapolated: -529.491720 Dipole-layer corrected work functions: 5.685983, 7.041557 eV Fermi level: -6.36377 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40657 0.40360 0 339 -6.39194 0.37998 0 340 -6.34501 0.30216 0 341 -6.31537 0.25421 1 338 -6.41296 0.41371 1 339 -6.39205 0.38016 1 340 -6.37358 0.34967 1 341 -6.34984 0.31015 No gap Forces in eV/Ang: 0 O -0.00034 -0.01989 -0.32983 1 O 0.00052 -0.00845 0.51996 2 O -0.45293 -0.00005 -0.66542 3 O 0.45282 -0.00002 -0.66513 4 O 0.00527 0.00294 0.00828 5 O 0.00011 0.16535 0.25316 6 O 0.01282 0.00047 -0.06564 7 O -0.01533 0.00030 -0.06976 8 O -0.05690 -0.01565 -0.03873 9 O 0.01349 0.02588 0.01649 10 O -0.02109 -0.00009 0.02321 11 O 0.04130 0.00117 0.01471 12 O -0.00922 0.05338 0.03830 13 O 0.05139 0.00020 -0.02282 14 O -0.00036 0.02025 -0.32952 15 O 0.00071 0.00887 0.52025 16 O -0.45520 -0.00964 -0.65660 17 O 0.45554 -0.00941 -0.65656 18 O 0.00466 -0.00286 0.01161 19 O 0.00005 -0.16443 0.25741 20 O -0.04117 0.00021 -0.03038 21 O 0.03878 -0.00342 -0.03667 22 O -0.06019 0.00840 -0.05200 23 O 0.00984 -0.01697 0.01689 24 O -0.03545 -0.01820 0.00164 25 O 0.02265 0.00394 -0.00443 26 O -0.00553 -0.03644 0.04018 27 O -0.05633 0.02940 0.02773 28 O -0.00555 0.06801 0.04602 29 O -0.00004 0.00005 -0.34145 30 O 0.00276 -0.00029 0.52182 31 O -0.45514 0.00967 -0.65674 32 O 0.45553 0.00945 -0.65662 33 O 0.02021 -0.00648 0.05964 34 O -0.00567 0.00145 0.21312 35 O -0.04027 -0.00013 -0.03174 36 O 0.03774 0.00363 -0.03790 37 O 0.00248 -0.00260 0.09279 38 O -0.01746 -0.00493 -0.04413 39 O -0.03433 0.01822 -0.00233 40 O 0.01797 -0.00591 -0.01322 41 O -0.06249 -0.01642 0.03651 42 O 0.00060 -0.05678 0.03140 43 O 0.00026 0.00435 1.43527 44 O 0.00041 -0.00446 1.43466 45 O 0.00120 -0.00000 1.40090 46 Ru -0.00037 -0.00295 1.63020 47 Ru -0.00051 0.00050 -2.40636 48 Ru -0.00176 0.09550 0.36490 49 Ru 0.00342 0.00093 -0.38588 50 Ru -0.00659 0.02049 -0.06893 51 Ru -0.02402 -0.00311 -0.08004 52 Ru 0.04252 0.13445 -0.04197 53 Ru -0.00614 0.00243 0.02844 54 Ru -0.00037 0.00292 1.63009 55 Ru -0.00216 0.05143 -2.37854 56 Ru -0.00246 -0.09692 0.36913 57 Ru 0.00400 0.08611 -0.36001 58 Ru -0.00781 -0.02151 -0.07408 59 Ru 0.00941 0.00955 -0.04633 60 Ru 0.03781 -0.16068 -0.05805 61 Ru -0.01091 0.05054 0.04342 62 Ru 0.00013 0.00004 1.63979 63 Ru -0.00208 -0.05200 -2.37910 64 Ru -0.01172 0.00211 0.30126 65 Ru 0.00427 -0.08760 -0.36114 66 Ru 0.02236 -0.00038 0.07738 67 Ru 0.01063 -0.00468 -0.03075 68 Ru -0.00757 -0.06534 0.04720 69 O -0.02041 0.04411 0.07335 70 O 0.05022 -0.00801 0.06544 71 O 0.01475 -0.01821 0.03878 72 O -0.03176 -0.00597 0.04125 73 Ti -0.03504 0.00339 -0.07776 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196315 0.005262 20.172765 ( 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 0.005277 -0.013172 23.356298 ( 0.0000, 0.0000, 0.0000) 9 O 3.199414 -0.032639 22.762549 ( 0.0000, 0.0000, 0.0000) 10 O 1.249593 1.554534 21.423347 ( 0.0000, 0.0000, 0.0000) 11 O 5.146453 1.554498 21.426091 ( 0.0000, 0.0000, 0.0000) 12 O 0.006722 0.034476 25.777161 ( 0.0000, 0.0000, 0.0000) 13 O 4.429756 1.555380 24.620960 ( 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 3.196179 3.103530 20.173357 ( 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 0.006136 3.122347 23.356896 ( 0.0000, 0.0000, 0.0000) 23 O 3.199980 3.140618 22.760064 ( 0.0000, 0.0000, 0.0000) 24 O 1.236646 4.670024 21.408535 ( 0.0000, 0.0000, 0.0000) 25 O 5.158358 4.667633 21.409298 ( 0.0000, 0.0000, 0.0000) 26 O 0.008232 3.073475 25.776195 ( 0.0000, 0.0000, 0.0000) 27 O 4.474535 4.676137 24.772160 ( 0.0000, 0.0000, 0.0000) 28 O 1.942763 4.683873 24.754721 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.191889 6.217890 20.176965 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001037 6.217802 23.402711 ( 0.0000, 0.0000, 0.0000) 38 O 3.204399 6.217795 22.561847 ( 0.0000, 0.0000, 0.0000) 39 O 1.236642 7.765254 21.408595 ( 0.0000, 0.0000, 0.0000) 40 O 5.158417 7.767793 21.409678 ( 0.0000, 0.0000, 0.0000) 41 O 4.473060 7.755502 24.773139 ( 0.0000, 0.0000, 0.0000) 42 O 1.941551 7.749931 24.760078 ( 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 0.001078 -0.009442 21.402327 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199035 1.553860 21.490926 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201489 -0.029672 24.892648 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.005052 1.553851 24.670391 ( 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 0.001095 3.118579 21.402951 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197040 4.652575 21.459733 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202637 3.139406 24.890625 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.010627 4.593719 24.644718 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001178 6.217690 21.425888 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197164 7.783076 21.459774 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.009027 7.841425 24.644722 ( 0.0000, 0.0000, 0.0000) 69 O 3.203084 6.199286 26.870500 ( 0.0000, 0.0000, 0.0000) 70 O 3.173270 2.983540 26.575797 ( 0.0000, 0.0000, 0.0000) 71 O 3.180432 0.127693 26.578205 ( 0.0000, 0.0000, 0.0000) 72 O 1.972700 1.553924 24.598167 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.208125 6.214121 25.226271 ( 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 05:29:32 -2.39 +inf -529.869460 3 1 iter: 2 05:30:32 -1.78 -2.26 -573.635423 4 1 iter: 3 05:31:33 -2.02 -1.33 -530.061192 4 1 iter: 4 05:32:33 -2.67 -2.28 -529.528993 3 1 iter: 5 05:33:33 -3.21 -2.94 -529.524761 3 1 iter: 6 05:34:33 -3.74 -2.91 -529.499999 3 1 iter: 7 05:35:33 -4.09 -3.36 -529.494115 2 1 iter: 8 05:36:33 -4.65 -3.48 -529.523365 3 1 iter: 9 05:37:33 -4.91 -2.94 -529.499840 3 1 iter: 10 05:38:33 -5.01 -3.33 -529.495007 2 1 iter: 11 05:39:33 -5.29 -3.67 -529.495856 3 1 iter: 12 05:40:33 -5.53 -3.55 -529.494734 2 1 iter: 13 05:41:33 -5.57 -3.79 -529.492449 3 1 iter: 14 05:42:33 -5.66 -3.73 -529.494157 2 1 iter: 15 05:43:33 -5.75 -4.02 -529.492960 2 1 iter: 16 05:44:33 -6.36 -4.09 -529.493224 2 1 iter: 17 05:45:33 -6.61 -4.24 -529.493391 2 1 iter: 18 05:46:33 -6.64 -4.29 -529.493584 2 1 iter: 19 05:47:33 -6.68 -4.45 -529.493090 2 1 iter: 20 05:48:33 -6.58 -4.21 -529.493738 2 1 iter: 21 05:49:33 -7.15 -4.56 -529.493487 2 1 iter: 22 05:50:33 -7.35 -4.76 -529.493601 2 1 iter: 23 05:51:33 -7.48 -4.81 -529.493536 2 1 Converged after 23 iterations. Dipole moment: (-59.656370, -51.922437, -0.449576) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +409.028989 Potential: -573.052131 External: +0.000000 XC: -388.068161 Entropy (-ST): -1.760608 Local: +23.478071 -------------------------- Free energy: -530.373840 Extrapolated: -529.493536 Dipole-layer corrected work functions: 5.685776, 7.049751 eV Fermi level: -6.36776 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40876 0.40072 0 339 -6.39699 0.38170 0 340 -6.35187 0.30690 0 341 -6.31969 0.25471 1 338 -6.41595 0.41212 1 339 -6.39604 0.38015 1 340 -6.37778 0.35001 1 341 -6.35447 0.31120 No gap Forces in eV/Ang: 0 O -0.00034 -0.02055 -0.32996 1 O 0.00074 -0.00813 0.52406 2 O -0.45318 -0.00006 -0.66465 3 O 0.45305 -0.00003 -0.66446 4 O 0.00584 0.00334 -0.01363 5 O -0.00078 0.17168 0.24757 6 O 0.01181 0.00052 -0.06249 7 O -0.01347 0.00029 -0.06692 8 O -0.04097 -0.02670 -0.06655 9 O 0.01800 0.05846 0.00350 10 O -0.01183 -0.00054 0.02696 11 O 0.04398 0.00084 0.02026 12 O 0.00343 0.05391 0.02839 13 O 0.02334 0.00350 -0.02449 14 O -0.00035 0.02083 -0.32965 15 O 0.00093 0.00863 0.52421 16 O -0.45547 -0.00988 -0.65583 17 O 0.45573 -0.00964 -0.65580 18 O 0.00558 -0.00356 -0.00808 19 O -0.00104 -0.17060 0.25201 20 O -0.04270 -0.00020 -0.02672 21 O 0.04105 -0.00401 -0.03380 22 O -0.04576 0.01675 -0.07697 23 O 0.01412 -0.04945 0.01617 24 O -0.01586 -0.01640 0.01761 25 O 0.01853 0.00501 0.00647 26 O 0.00431 -0.03941 0.03034 27 O -0.06810 0.02066 0.00171 28 O 0.00483 0.05672 0.00056 29 O -0.00015 0.00010 -0.33987 30 O 0.00314 -0.00035 0.52500 31 O -0.45541 0.00992 -0.65599 32 O 0.45571 0.00968 -0.65588 33 O 0.02776 -0.00412 0.03365 34 O -0.00566 0.00100 0.21877 35 O -0.04185 0.00019 -0.02789 36 O 0.04006 0.00415 -0.03485 37 O 0.00506 -0.00398 0.06720 38 O -0.02573 -0.00213 -0.02685 39 O -0.01465 0.01706 0.01570 40 O 0.01593 -0.00595 -0.00051 41 O -0.08382 -0.01972 0.02001 42 O 0.01277 -0.04800 0.00322 43 O 0.00025 0.00509 1.43380 44 O 0.00040 -0.00522 1.43313 45 O 0.00094 0.00005 1.39906 46 Ru -0.00024 -0.00267 1.63186 47 Ru -0.00049 0.00055 -2.40603 48 Ru -0.00239 0.09801 0.37663 49 Ru 0.00195 0.00105 -0.38642 50 Ru -0.00963 0.00515 -0.04892 51 Ru -0.03732 -0.00322 -0.06169 52 Ru 0.00998 0.08243 -0.03777 53 Ru 0.01749 0.00571 0.07627 54 Ru -0.00023 0.00262 1.63174 55 Ru -0.00187 0.05197 -2.37736 56 Ru -0.00304 -0.09967 0.38088 57 Ru 0.00238 0.08916 -0.35688 58 Ru -0.00943 -0.00705 -0.05626 59 Ru -0.00213 0.01216 -0.04236 60 Ru 0.00691 -0.12261 -0.04291 61 Ru 0.00657 0.03506 0.05552 62 Ru 0.00017 0.00008 1.64064 63 Ru -0.00179 -0.05257 -2.37813 64 Ru -0.01241 0.00202 0.31183 65 Ru 0.00261 -0.09068 -0.35819 66 Ru 0.00506 -0.00004 0.06945 67 Ru -0.00189 -0.00852 -0.02530 68 Ru 0.01208 -0.04896 0.05779 69 O -0.00103 0.03906 0.01020 70 O 0.00213 -0.01275 0.02456 71 O -0.00027 0.01491 0.01996 72 O -0.03368 -0.00538 0.06530 73 Ti -0.03255 0.01670 -0.05427 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196413 0.004897 20.172439 ( 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 0.000704 -0.016370 23.353935 ( 0.0000, 0.0000, 0.0000) 9 O 3.201043 -0.030589 22.761720 ( 0.0000, 0.0000, 0.0000) 10 O 1.248750 1.554490 21.425155 ( 0.0000, 0.0000, 0.0000) 11 O 5.147897 1.554625 21.424272 ( 0.0000, 0.0000, 0.0000) 12 O 0.006647 0.035157 25.775036 ( 0.0000, 0.0000, 0.0000) 13 O 4.429801 1.555257 24.618132 ( 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 3.196239 3.103900 20.173128 ( 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 0.001482 3.125341 23.354010 ( 0.0000, 0.0000, 0.0000) 23 O 3.201476 3.138937 22.759196 ( 0.0000, 0.0000, 0.0000) 24 O 1.236408 4.669408 21.409428 ( 0.0000, 0.0000, 0.0000) 25 O 5.159101 4.668255 21.407034 ( 0.0000, 0.0000, 0.0000) 26 O 0.008253 3.073290 25.775098 ( 0.0000, 0.0000, 0.0000) 27 O 4.473439 4.677310 24.774539 ( 0.0000, 0.0000, 0.0000) 28 O 1.943224 4.687235 24.753697 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.192392 6.217720 20.178960 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000651 6.217740 23.404755 ( 0.0000, 0.0000, 0.0000) 38 O 3.204468 6.217681 22.560824 ( 0.0000, 0.0000, 0.0000) 39 O 1.236421 7.765990 21.409456 ( 0.0000, 0.0000, 0.0000) 40 O 5.159061 7.767137 21.407122 ( 0.0000, 0.0000, 0.0000) 41 O 4.471830 7.754437 24.776220 ( 0.0000, 0.0000, 0.0000) 42 O 1.942407 7.746897 24.759123 ( 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 0.000758 -0.009374 21.399973 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198948 1.553763 21.487463 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202052 -0.027044 24.890687 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003284 1.554182 24.668418 ( 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 0.000774 3.118519 21.400327 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197791 4.652842 21.458511 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202928 3.135746 24.888594 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.010751 4.596346 24.645915 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000118 6.217705 21.427464 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197920 7.783002 21.459031 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.009371 7.838138 24.645822 ( 0.0000, 0.0000, 0.0000) 69 O 3.204055 6.200599 26.873365 ( 0.0000, 0.0000, 0.0000) 70 O 3.173891 2.986733 26.575307 ( 0.0000, 0.0000, 0.0000) 71 O 3.181149 0.124526 26.577500 ( 0.0000, 0.0000, 0.0000) 72 O 1.970381 1.553567 24.602793 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.209712 6.214250 25.227981 ( 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 05:53:45 -2.99 +inf -529.495200 3 1 iter: 2 05:54:45 -3.73 -3.28 -529.682220 3 1 iter: 3 05:55:46 -4.10 -2.50 -529.495492 2 1 iter: 4 05:56:46 -4.71 -3.33 -529.499799 3 1 iter: 5 05:57:46 -5.14 -3.47 -529.499522 3 1 iter: 6 05:58:46 -5.07 -3.42 -529.494379 2 1 iter: 7 05:59:46 -5.60 -3.61 -529.495539 2 1 iter: 8 06:00:46 -5.88 -3.91 -529.495684 2 1 iter: 9 06:01:46 -5.99 -4.01 -529.495636 2 1 iter: 10 06:02:46 -5.88 -4.10 -529.496049 2 1 iter: 11 06:03:46 -6.26 -4.16 -529.496302 2 1 iter: 12 06:04:46 -6.36 -4.07 -529.494585 2 1 iter: 13 06:05:46 -6.45 -3.81 -529.496284 2 1 iter: 14 06:06:46 -7.16 -4.15 -529.495686 2 1 iter: 15 06:07:46 -7.31 -4.61 -529.495823 2 1 iter: 16 06:08:46 -7.56 -4.53 -529.495633 2 1 Converged after 16 iterations. Dipole moment: (-59.086411, -51.964409, -0.452515) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.739083 Potential: -572.820159 External: +0.000000 XC: -388.014117 Entropy (-ST): -1.760838 Local: +23.479978 -------------------------- Free energy: -530.376052 Extrapolated: -529.495633 Dipole-layer corrected work functions: 5.686272, 7.059164 eV Fermi level: -6.37272 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41327 0.40000 0 339 -6.40175 0.38138 0 340 -6.35686 0.30695 0 341 -6.32391 0.25356 1 338 -6.42076 0.41190 1 339 -6.40044 0.37924 1 340 -6.38210 0.34897 1 341 -6.35942 0.31120 No gap Forces in eV/Ang: 0 O -0.00022 -0.02235 -0.33143 1 O 0.00072 -0.00786 0.52197 2 O -0.45329 -0.00006 -0.66412 3 O 0.45307 -0.00003 -0.66399 4 O 0.00295 0.00553 -0.02832 5 O 0.00431 0.17792 0.22373 6 O 0.01133 0.00074 -0.06071 7 O -0.01273 0.00048 -0.06364 8 O 0.00071 -0.02291 -0.01551 9 O 0.00030 0.01873 0.00626 10 O 0.00475 -0.00048 -0.00028 11 O 0.00193 -0.00055 0.01011 12 O 0.00249 0.01946 0.01936 13 O 0.00640 0.00166 -0.02035 14 O -0.00022 0.02255 -0.33130 15 O 0.00091 0.00849 0.52154 16 O -0.45575 -0.00999 -0.65522 17 O 0.45610 -0.00969 -0.65513 18 O 0.00257 -0.00663 -0.02359 19 O 0.00420 -0.17627 0.22582 20 O -0.04342 0.00012 -0.02578 21 O 0.04152 -0.00279 -0.03132 22 O -0.00284 0.01627 -0.01925 23 O -0.00349 -0.01743 0.01160 24 O 0.00607 -0.00904 0.00592 25 O 0.00811 0.00442 0.02313 26 O 0.00011 -0.02033 0.01714 27 O -0.04248 -0.00679 -0.01446 28 O 0.00018 -0.01818 0.01928 29 O -0.00041 0.00030 -0.34147 30 O 0.00284 -0.00040 0.52522 31 O -0.45572 0.01003 -0.65540 32 O 0.45611 0.00974 -0.65522 33 O 0.02358 0.00021 -0.01422 34 O 0.00271 0.00107 0.22778 35 O -0.04265 -0.00054 -0.02691 36 O 0.04064 0.00255 -0.03216 37 O -0.00158 -0.00227 0.04303 38 O -0.02225 0.00095 -0.01904 39 O 0.00691 0.00871 0.00654 40 O 0.00865 -0.00470 0.02227 41 O -0.04843 0.00067 -0.00400 42 O 0.00107 0.01023 0.01112 43 O 0.00028 0.00430 1.43272 44 O 0.00042 -0.00437 1.43187 45 O 0.00079 0.00006 1.39800 46 Ru -0.00009 -0.00304 1.63132 47 Ru -0.00048 0.00063 -2.40777 48 Ru -0.00246 0.09524 0.36304 49 Ru 0.00087 0.00079 -0.39845 50 Ru -0.00470 -0.01224 -0.00086 51 Ru -0.02467 0.00010 -0.00547 52 Ru -0.02667 -0.02201 -0.00198 53 Ru 0.03301 0.00464 0.05549 54 Ru -0.00009 0.00297 1.63120 55 Ru -0.00178 0.05148 -2.37969 56 Ru -0.00313 -0.09764 0.36747 57 Ru 0.00236 0.09496 -0.36097 58 Ru -0.00281 0.01049 -0.00666 59 Ru -0.01153 -0.00388 -0.00886 60 Ru -0.02760 0.00138 -0.00206 61 Ru 0.00197 -0.03468 0.04521 62 Ru 0.00014 0.00008 1.64014 63 Ru -0.00170 -0.05221 -2.38082 64 Ru -0.01209 0.00237 0.31769 65 Ru 0.00249 -0.09646 -0.36169 66 Ru -0.00603 -0.00013 0.04576 67 Ru -0.01167 0.00212 -0.00362 68 Ru 0.00454 0.02889 0.05158 69 O -0.01302 0.03940 -0.02089 70 O 0.00847 -0.02784 -0.00614 71 O 0.00428 0.02714 -0.00631 72 O 0.00703 -0.00377 -0.00439 73 Ti -0.05238 0.01071 -0.00312 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196503 0.005183 20.172449 ( 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 0.001986 -0.015804 23.354168 ( 0.0000, 0.0000, 0.0000) 9 O 3.200425 -0.030620 22.762705 ( 0.0000, 0.0000, 0.0000) 10 O 1.248907 1.554496 21.424916 ( 0.0000, 0.0000, 0.0000) 11 O 5.147866 1.554581 21.425573 ( 0.0000, 0.0000, 0.0000) 12 O 0.006424 0.035647 25.776812 ( 0.0000, 0.0000, 0.0000) 13 O 4.430428 1.555306 24.618739 ( 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 3.196334 3.103596 20.173219 ( 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 0.002695 3.124633 23.354231 ( 0.0000, 0.0000, 0.0000) 23 O 3.200808 3.138976 22.760329 ( 0.0000, 0.0000, 0.0000) 24 O 1.236190 4.669287 21.409304 ( 0.0000, 0.0000, 0.0000) 25 O 5.159232 4.668071 21.408404 ( 0.0000, 0.0000, 0.0000) 26 O 0.008004 3.072778 25.776383 ( 0.0000, 0.0000, 0.0000) 27 O 4.472247 4.677468 24.774051 ( 0.0000, 0.0000, 0.0000) 28 O 1.942871 4.686450 24.755446 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.192848 6.217706 20.178850 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000954 6.217675 23.405863 ( 0.0000, 0.0000, 0.0000) 38 O 3.203750 6.217680 22.560561 ( 0.0000, 0.0000, 0.0000) 39 O 1.236225 7.766058 21.409305 ( 0.0000, 0.0000, 0.0000) 40 O 5.159193 7.767297 21.408481 ( 0.0000, 0.0000, 0.0000) 41 O 4.470437 7.754191 24.775772 ( 0.0000, 0.0000, 0.0000) 42 O 1.942031 7.747552 24.760699 ( 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 0.000733 -0.009306 21.400143 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198339 1.553752 21.488061 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201968 -0.026743 24.891743 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.004308 1.554140 24.670705 ( 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 0.000761 3.118403 21.400452 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197438 4.652719 21.458522 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202887 3.135145 24.889602 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.010318 4.595699 24.646913 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000372 6.217694 21.428501 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197575 7.783092 21.459146 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.008924 7.838769 24.647009 ( 0.0000, 0.0000, 0.0000) 69 O 3.203023 6.201136 26.873392 ( 0.0000, 0.0000, 0.0000) 70 O 3.174953 2.984911 26.576382 ( 0.0000, 0.0000, 0.0000) 71 O 3.182115 0.126209 26.578588 ( 0.0000, 0.0000, 0.0000) 72 O 1.970926 1.553541 24.603213 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.207479 6.214443 25.228290 ( 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 06:10:57 -3.68 +inf -529.553804 3 1 iter: 2 06:11:57 -2.91 -2.77 -534.274855 2 1 iter: 3 06:12:57 -3.08 -1.73 -529.532622 3 1 iter: 4 06:13:57 -3.71 -2.86 -529.498988 3 1 iter: 5 06:14:57 -4.35 -3.42 -529.498526 3 1 iter: 6 06:15:57 -4.85 -3.90 -529.496724 3 1 iter: 7 06:16:57 -5.36 -3.97 -529.495906 2 1 iter: 8 06:17:57 -5.71 -3.86 -529.496399 2 1 iter: 9 06:18:57 -5.98 -4.13 -529.496950 2 1 iter: 10 06:19:57 -6.44 -4.30 -529.496531 2 1 iter: 11 06:20:57 -6.52 -4.36 -529.497148 2 1 iter: 12 06:21:56 -6.63 -4.19 -529.496527 2 1 iter: 13 06:22:56 -6.91 -4.75 -529.496480 2 1 iter: 14 06:23:56 -7.32 -4.79 -529.496641 2 1 iter: 15 06:24:56 -7.62 -4.75 -529.496541 2 1 Converged after 15 iterations. Dipole moment: (-59.215358, -52.123041, -0.452148) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.535184 Potential: -572.663721 External: +0.000000 XC: -387.973574 Entropy (-ST): -1.760657 Local: +23.485898 -------------------------- Free energy: -530.376869 Extrapolated: -529.496541 Dipole-layer corrected work functions: 5.685959, 7.057737 eV Fermi level: -6.37185 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41232 0.39988 0 339 -6.40059 0.38090 0 340 -6.35555 0.30622 0 341 -6.32299 0.25348 1 338 -6.41991 0.41193 1 339 -6.39957 0.37924 1 340 -6.38122 0.34895 1 341 -6.35881 0.31164 No gap Forces in eV/Ang: 0 O -0.00013 -0.02221 -0.33140 1 O 0.00055 -0.00777 0.52298 2 O -0.45349 -0.00006 -0.66383 3 O 0.45334 -0.00002 -0.66369 4 O 0.00472 0.00333 -0.02116 5 O 0.00163 0.17741 0.23241 6 O 0.01178 0.00079 -0.06166 7 O -0.01300 0.00055 -0.06510 8 O -0.01289 -0.02534 -0.00713 9 O 0.00492 0.02460 -0.00336 10 O -0.00384 -0.00094 0.00048 11 O 0.00175 -0.00004 0.00029 12 O 0.00255 0.01634 0.01847 13 O 0.00591 -0.00068 -0.02327 14 O -0.00014 0.02243 -0.33128 15 O 0.00073 0.00842 0.52251 16 O -0.45612 -0.01006 -0.65487 17 O 0.45640 -0.00983 -0.65482 18 O 0.00440 -0.00448 -0.01800 19 O 0.00151 -0.17591 0.23441 20 O -0.04334 -0.00053 -0.02579 21 O 0.04175 -0.00313 -0.03160 22 O -0.01567 0.01790 -0.01260 23 O 0.00163 -0.02187 0.00129 24 O 0.00466 -0.00572 0.00657 25 O 0.00025 0.00481 0.00698 26 O 0.00153 -0.01379 0.02300 27 O -0.03361 0.00240 -0.00200 28 O -0.01104 -0.00748 0.00628 29 O -0.00020 0.00026 -0.34062 30 O 0.00250 -0.00038 0.52661 31 O -0.45608 0.01011 -0.65504 32 O 0.45640 0.00987 -0.65492 33 O 0.02248 -0.00060 0.00018 34 O -0.00076 0.00096 0.23617 35 O -0.04250 0.00006 -0.02698 36 O 0.04080 0.00283 -0.03256 37 O 0.00163 -0.00085 0.05605 38 O -0.02369 -0.00004 -0.02361 39 O 0.00489 0.00595 0.00758 40 O 0.00046 -0.00557 0.00600 41 O -0.03366 -0.00456 0.00790 42 O -0.01200 0.00512 0.00735 43 O 0.00023 0.00440 1.43396 44 O 0.00037 -0.00443 1.43313 45 O 0.00080 0.00003 1.39905 46 Ru -0.00012 -0.00306 1.63254 47 Ru -0.00043 0.00060 -2.40642 48 Ru -0.00156 0.09622 0.36413 49 Ru 0.00072 0.00060 -0.39674 50 Ru -0.00890 -0.00819 0.00140 51 Ru -0.00754 -0.00000 -0.00203 52 Ru -0.01179 -0.02310 0.00115 53 Ru 0.01601 -0.00159 0.03624 54 Ru -0.00012 0.00299 1.63242 55 Ru -0.00166 0.05154 -2.37837 56 Ru -0.00223 -0.09859 0.36883 57 Ru 0.00192 0.09732 -0.35756 58 Ru -0.00884 0.00632 -0.00334 59 Ru -0.00234 -0.00257 -0.00686 60 Ru -0.01225 0.00649 0.00163 61 Ru -0.01170 -0.01673 0.03492 62 Ru 0.00012 0.00009 1.64124 63 Ru -0.00157 -0.05226 -2.37955 64 Ru -0.01051 0.00214 0.31260 65 Ru 0.00205 -0.09856 -0.35819 66 Ru -0.00341 -0.00024 0.03921 67 Ru -0.00233 0.00187 -0.00539 68 Ru -0.01092 0.01426 0.04166 69 O -0.00819 0.04074 0.00015 70 O 0.00671 -0.01636 -0.01384 71 O 0.00490 0.02016 -0.00978 72 O 0.00484 -0.00489 0.00314 73 Ti -0.02157 0.00643 -0.02132 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196909 0.005960 20.172443 ( 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 0.002621 -0.015972 23.354398 ( 0.0000, 0.0000, 0.0000) 9 O 3.199964 -0.030325 22.764650 ( 0.0000, 0.0000, 0.0000) 10 O 1.248941 1.554478 21.424511 ( 0.0000, 0.0000, 0.0000) 11 O 5.147831 1.554521 21.427601 ( 0.0000, 0.0000, 0.0000) 12 O 0.005578 0.037548 25.780529 ( 0.0000, 0.0000, 0.0000) 13 O 4.432026 1.555228 24.618670 ( 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 3.196738 3.102771 20.173448 ( 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 0.003144 3.124253 23.354081 ( 0.0000, 0.0000, 0.0000) 23 O 3.200070 3.138892 22.762643 ( 0.0000, 0.0000, 0.0000) 24 O 1.235641 4.668650 21.408985 ( 0.0000, 0.0000, 0.0000) 25 O 5.159791 4.668067 21.410452 ( 0.0000, 0.0000, 0.0000) 26 O 0.007185 3.071048 25.779444 ( 0.0000, 0.0000, 0.0000) 27 O 4.468718 4.678364 24.774294 ( 0.0000, 0.0000, 0.0000) 28 O 1.941603 4.685311 24.759618 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194470 6.217581 20.179223 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001409 6.217535 23.411534 ( 0.0000, 0.0000, 0.0000) 38 O 3.201589 6.217608 22.558655 ( 0.0000, 0.0000, 0.0000) 39 O 1.235735 7.766614 21.408925 ( 0.0000, 0.0000, 0.0000) 40 O 5.159739 7.767191 21.410382 ( 0.0000, 0.0000, 0.0000) 41 O 4.466489 7.752978 24.776552 ( 0.0000, 0.0000, 0.0000) 42 O 1.940837 7.748477 24.764634 ( 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 0.000299 -0.009173 21.399765 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197208 1.553711 21.488719 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201924 -0.025922 24.893830 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.005982 1.554000 24.674789 ( 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 0.000318 3.118119 21.399816 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197134 4.652473 21.457968 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202801 3.133248 24.891537 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.008667 4.594430 24.650469 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000432 6.217663 21.432454 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197311 7.783301 21.458903 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.007306 7.839815 24.651202 ( 0.0000, 0.0000, 0.0000) 69 O 3.200699 6.203826 26.875392 ( 0.0000, 0.0000, 0.0000) 70 O 3.178590 2.981875 26.578474 ( 0.0000, 0.0000, 0.0000) 71 O 3.185624 0.129015 26.580844 ( 0.0000, 0.0000, 0.0000) 72 O 1.971537 1.553345 24.606217 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.202801 6.214828 25.229700 ( 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 06:27:06 -2.97 +inf -529.501378 3 1 iter: 2 06:28:06 -3.42 -3.09 -529.758114 3 1 iter: 3 06:29:07 -3.67 -2.46 -529.649539 3 1 iter: 4 06:30:07 -4.15 -2.46 -529.498270 3 1 iter: 5 06:31:07 -4.88 -3.53 -529.498302 3 1 iter: 6 06:32:12 -5.25 -3.81 -529.497941 2 1 iter: 7 06:33:12 -5.56 -3.89 -529.499065 2 1 iter: 8 06:34:12 -5.99 -3.81 -529.498010 2 1 iter: 9 06:35:12 -6.14 -4.03 -529.498138 2 1 iter: 10 06:36:12 -6.34 -4.03 -529.499357 2 1 iter: 11 06:37:12 -6.29 -3.80 -529.498123 2 1 iter: 12 06:38:12 -6.23 -4.27 -529.497524 2 1 iter: 13 06:39:12 -6.66 -4.16 -529.498079 2 1 iter: 14 06:40:12 -6.97 -4.50 -529.497914 2 1 iter: 15 06:41:12 -7.34 -4.58 -529.497811 2 1 iter: 16 06:42:12 -7.49 -4.41 -529.497964 2 1 Converged after 16 iterations. Dipole moment: (-59.115916, -52.439614, -0.451980) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.950050 Potential: -572.195525 External: +0.000000 XC: -387.862599 Entropy (-ST): -1.760320 Local: +23.490269 -------------------------- Free energy: -530.378124 Extrapolated: -529.497964 Dipole-layer corrected work functions: 5.685563, 7.056830 eV Fermi level: -6.37120 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41129 0.39928 0 339 -6.39933 0.37991 0 340 -6.35451 0.30559 0 341 -6.32196 0.25289 1 338 -6.41930 0.41199 1 339 -6.39881 0.37906 1 340 -6.38077 0.34927 1 341 -6.35884 0.31276 No gap Forces in eV/Ang: 0 O -0.00016 -0.02385 -0.33105 1 O 0.00023 -0.00801 0.52474 2 O -0.45309 -0.00005 -0.66315 3 O 0.45303 -0.00002 -0.66307 4 O 0.00583 -0.00611 -0.01761 5 O -0.00238 0.17956 0.23283 6 O 0.01304 0.00107 -0.06154 7 O -0.01336 0.00082 -0.06448 8 O -0.01259 -0.03255 0.02456 9 O 0.00030 0.02124 -0.02753 10 O -0.01401 -0.00195 0.00020 11 O -0.01406 -0.00063 -0.02140 12 O 0.00432 -0.01369 0.00955 13 O -0.00589 -0.00650 -0.02701 14 O -0.00017 0.02391 -0.33090 15 O 0.00041 0.00870 0.52391 16 O -0.45610 -0.01014 -0.65398 17 O 0.45629 -0.01002 -0.65402 18 O 0.00569 0.00383 -0.01890 19 O -0.00252 -0.17804 0.23219 20 O -0.04410 -0.00221 -0.02409 21 O 0.04319 -0.00323 -0.02820 22 O -0.01230 0.02566 0.02316 23 O -0.00053 -0.02216 -0.03038 24 O 0.01302 0.00614 0.01100 25 O -0.02122 0.00723 -0.01125 26 O 0.00406 0.01144 0.02075 27 O -0.00231 0.00037 0.01233 28 O -0.02175 -0.02679 -0.00815 29 O -0.00007 0.00036 -0.34065 30 O 0.00147 -0.00036 0.52816 31 O -0.45606 0.01019 -0.65416 32 O 0.45628 0.01006 -0.65412 33 O 0.01208 0.00185 -0.01087 34 O -0.00228 0.00047 0.26974 35 O -0.04326 0.00131 -0.02540 36 O 0.04223 0.00250 -0.02923 37 O -0.00193 0.00144 0.01674 38 O -0.01825 0.00079 -0.00138 39 O 0.01297 -0.00610 0.01418 40 O -0.02068 -0.00787 -0.00900 41 O 0.01942 0.00467 0.01476 42 O -0.03306 0.02863 0.00774 43 O 0.00015 0.00418 1.43471 44 O 0.00030 -0.00411 1.43383 45 O 0.00052 -0.00002 1.39960 46 Ru -0.00014 -0.00346 1.63386 47 Ru -0.00030 0.00053 -2.40211 48 Ru -0.00039 0.09853 0.36332 49 Ru 0.00055 0.00025 -0.39793 50 Ru -0.00314 -0.00702 0.02872 51 Ru 0.01725 0.00179 0.01710 52 Ru -0.00873 -0.05042 0.00959 53 Ru -0.00779 -0.00281 -0.02643 54 Ru -0.00014 0.00335 1.63371 55 Ru -0.00116 0.05186 -2.37420 56 Ru -0.00097 -0.10127 0.36905 57 Ru 0.00175 0.10317 -0.35041 58 Ru -0.00354 0.00594 0.02633 59 Ru 0.00275 -0.02392 0.01444 60 Ru -0.00701 0.05350 0.00755 61 Ru -0.03605 -0.02443 0.00885 62 Ru 0.00004 0.00012 1.64238 63 Ru -0.00107 -0.05255 -2.37560 64 Ru -0.00773 0.00220 0.31459 65 Ru 0.00188 -0.10390 -0.35075 66 Ru 0.00424 -0.00018 0.02219 67 Ru 0.00254 0.02180 0.00528 68 Ru -0.03911 0.02410 0.01605 69 O -0.00648 0.03240 -0.02243 70 O 0.00393 -0.00981 -0.02027 71 O 0.00007 0.01102 -0.02265 72 O 0.00654 -0.00848 -0.02924 73 Ti 0.02704 -0.00699 0.01753 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197084 0.006001 20.171848 ( 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 0.002347 -0.016437 23.354374 ( 0.0000, 0.0000, 0.0000) 9 O 3.200230 -0.029941 22.763627 ( 0.0000, 0.0000, 0.0000) 10 O 1.248703 1.554450 21.424029 ( 0.0000, 0.0000, 0.0000) 11 O 5.147545 1.554497 21.427349 ( 0.0000, 0.0000, 0.0000) 12 O 0.005972 0.038022 25.781268 ( 0.0000, 0.0000, 0.0000) 13 O 4.432414 1.555141 24.617942 ( 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 3.196914 3.102691 20.172873 ( 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 0.002821 3.124540 23.353937 ( 0.0000, 0.0000, 0.0000) 23 O 3.200254 3.138553 22.761684 ( 0.0000, 0.0000, 0.0000) 24 O 1.235750 4.668617 21.408933 ( 0.0000, 0.0000, 0.0000) 25 O 5.159561 4.668292 21.410484 ( 0.0000, 0.0000, 0.0000) 26 O 0.007549 3.070621 25.780340 ( 0.0000, 0.0000, 0.0000) 27 O 4.468445 4.677746 24.773569 ( 0.0000, 0.0000, 0.0000) 28 O 1.941268 4.684726 24.758562 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195008 6.217590 20.178769 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001263 6.217555 23.413012 ( 0.0000, 0.0000, 0.0000) 38 O 3.201007 6.217611 22.557846 ( 0.0000, 0.0000, 0.0000) 39 O 1.235854 7.766634 21.408913 ( 0.0000, 0.0000, 0.0000) 40 O 5.159519 7.766940 21.410424 ( 0.0000, 0.0000, 0.0000) 41 O 4.466442 7.753661 24.776018 ( 0.0000, 0.0000, 0.0000) 42 O 1.940379 7.749063 24.763709 ( 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 0.000077 -0.009343 21.399924 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197115 1.553747 21.488497 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201662 -0.026609 24.892870 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.006513 1.554001 24.674911 ( 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 0.000093 3.118244 21.399860 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197079 4.652153 21.457478 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202531 3.133797 24.890523 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.008325 4.593081 24.650880 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000434 6.217653 21.433764 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197258 7.783569 21.458342 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.006959 7.841120 24.651849 ( 0.0000, 0.0000, 0.0000) 69 O 3.200976 6.204978 26.872652 ( 0.0000, 0.0000, 0.0000) 70 O 3.177494 2.981128 26.577222 ( 0.0000, 0.0000, 0.0000) 71 O 3.184238 0.129791 26.579532 ( 0.0000, 0.0000, 0.0000) 72 O 1.971747 1.553179 24.603453 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.203158 6.214849 25.227117 ( 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 06:44:22 -3.75 +inf -529.532048 3 1 iter: 2 06:45:23 -3.20 -2.95 -531.402514 3 1 iter: 3 06:46:23 -3.33 -1.92 -529.522123 3 1 iter: 4 06:47:23 -3.92 -2.93 -529.501998 3 1 iter: 5 06:48:23 -4.63 -3.71 -529.502813 2 1 iter: 6 06:49:23 -5.31 -3.68 -529.499656 3 1 iter: 7 06:50:23 -5.84 -4.08 -529.498447 2 1 iter: 8 06:51:23 -6.15 -3.96 -529.498243 2 1 iter: 9 06:52:23 -6.32 -4.11 -529.498640 2 1 iter: 10 06:53:23 -6.40 -4.36 -529.498951 2 1 iter: 11 06:54:24 -6.90 -4.30 -529.498690 2 1 iter: 12 06:55:24 -6.86 -4.33 -529.498115 2 1 iter: 13 06:56:24 -6.86 -4.24 -529.498969 2 1 iter: 14 06:57:23 -7.19 -4.29 -529.498501 2 1 iter: 15 06:58:24 -7.50 -4.94 -529.498407 2 1 Converged after 15 iterations. Dipole moment: (-59.089536, -52.422514, -0.451112) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.252308 Potential: -572.434012 External: +0.000000 XC: -387.920938 Entropy (-ST): -1.760355 Local: +23.484413 -------------------------- Free energy: -530.378584 Extrapolated: -529.498407 Dipole-layer corrected work functions: 5.685999, 7.054635 eV Fermi level: -6.37032 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41034 0.39917 0 339 -6.39813 0.37939 0 340 -6.35413 0.30641 0 341 -6.32116 0.25301 1 338 -6.41832 0.41183 1 339 -6.39798 0.37915 1 340 -6.38046 0.35022 1 341 -6.35787 0.31262 No gap Forces in eV/Ang: 0 O -0.00018 -0.02352 -0.33326 1 O 0.00016 -0.00799 0.52293 2 O -0.45325 -0.00003 -0.66400 3 O 0.45317 0.00000 -0.66393 4 O 0.00427 -0.00393 -0.01477 5 O -0.00228 0.17757 0.23346 6 O 0.01331 0.00099 -0.06460 7 O -0.01372 0.00074 -0.06660 8 O -0.01284 -0.02295 0.01590 9 O -0.00291 0.01631 -0.01729 10 O -0.01243 -0.00186 0.00541 11 O -0.00368 -0.00078 -0.01397 12 O 0.00317 0.00128 0.02229 13 O -0.01054 -0.00412 -0.02662 14 O -0.00019 0.02358 -0.33326 15 O 0.00034 0.00867 0.52233 16 O -0.45629 -0.01023 -0.65481 17 O 0.45646 -0.01014 -0.65486 18 O 0.00401 0.00235 -0.01626 19 O -0.00237 -0.17622 0.23235 20 O -0.04353 -0.00200 -0.02722 21 O 0.04254 -0.00299 -0.03059 22 O -0.01254 0.01552 0.01533 23 O -0.00320 -0.01941 -0.01821 24 O 0.00592 0.00477 0.01381 25 O -0.01175 0.00614 -0.00339 26 O 0.00295 -0.00428 0.02756 27 O -0.00421 0.00295 0.00723 28 O -0.01982 -0.01077 -0.00284 29 O -0.00018 0.00035 -0.34100 30 O 0.00113 -0.00037 0.52630 31 O -0.45625 0.01026 -0.65498 32 O 0.45646 0.01015 -0.65495 33 O 0.00957 0.00062 -0.00570 34 O -0.00193 0.00058 0.26696 35 O -0.04259 0.00118 -0.02856 36 O 0.04149 0.00233 -0.03166 37 O -0.00376 0.00017 0.01080 38 O -0.01671 0.00109 0.00451 39 O 0.00565 -0.00488 0.01618 40 O -0.01137 -0.00686 -0.00201 41 O 0.00735 -0.00020 0.01025 42 O -0.02457 0.01123 0.00953 43 O 0.00014 0.00445 1.43403 44 O 0.00028 -0.00433 1.43315 45 O 0.00052 -0.00006 1.39911 46 Ru -0.00017 -0.00314 1.63338 47 Ru -0.00023 0.00054 -2.40632 48 Ru -0.00015 0.09989 0.35582 49 Ru 0.00114 -0.00003 -0.40003 50 Ru -0.00089 -0.00653 0.02397 51 Ru 0.00887 0.00021 0.00267 52 Ru -0.00022 -0.01971 0.00136 53 Ru -0.01831 0.00069 -0.01611 54 Ru -0.00017 0.00307 1.63326 55 Ru -0.00101 0.05158 -2.37792 56 Ru -0.00074 -0.10235 0.36097 57 Ru 0.00179 0.10678 -0.35066 58 Ru -0.00127 0.00536 0.02346 59 Ru 0.00201 -0.00216 0.00619 60 Ru 0.00119 0.01739 0.00176 61 Ru -0.02309 0.01165 0.00915 62 Ru 0.00000 0.00009 1.64182 63 Ru -0.00092 -0.05227 -2.37924 64 Ru -0.00548 0.00192 0.30751 65 Ru 0.00189 -0.10725 -0.35071 66 Ru 0.00209 -0.00026 0.01429 67 Ru 0.00200 0.00197 0.00010 68 Ru -0.02323 -0.01421 0.01287 69 O -0.00972 0.03727 -0.00779 70 O 0.00598 -0.01320 -0.01235 71 O 0.00275 0.01564 -0.00992 72 O 0.00124 -0.00452 0.00279 73 Ti 0.00861 -0.00074 0.00605 Writing to Ti-B1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.430 3.430 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 417.417 417.417 1.0% | Hamiltonian: 17.109 0.004 0.0% | Atomic: 2.115 0.024 0.0% | XC Correction: 2.091 2.091 0.0% | Calculate atomic Hamiltonians: 0.261 0.261 0.0% | Communicate: 7.194 7.194 0.0% | Hartree integrate/restrict: 0.159 0.159 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.478 1.617 0.0% | Communicate bwd 0: 0.517 0.517 0.0% | Communicate bwd 1: 0.575 0.575 0.0% | Communicate fwd 0: 0.477 0.477 0.0% | Communicate fwd 1: 0.624 0.624 0.0% | fft: 0.319 0.319 0.0% | fft2: 0.350 0.350 0.0% | XC 3D grid: 2.881 2.881 0.0% | vbar: 0.016 0.016 0.0% | LCAO initialization: 50.557 4.495 0.0% | LCAO eigensolver: 22.870 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.840 6.840 0.0% | Orbital Layouts: 15.937 15.937 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.072 0.072 0.0% | LCAO to grid: 19.438 19.438 0.0% | Set positions (LCAO WFS): 3.754 3.052 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.371 0.371 0.0% | mktci: 0.324 0.324 0.0% | Redistribute: 0.041 0.041 0.0% | SCF-cycle: 40189.778 1.805 0.0% | Davidson: 39529.767 6760.930 16.1% |-----| Apply hamiltonian: 960.900 960.900 2.3% || Subspace diag: 5852.730 0.424 0.0% | calc_h_matrix: 2377.238 1603.736 3.8% |-| Apply hamiltonian: 773.502 773.502 1.8% || diagonalize: 345.968 345.968 0.8% | rotate_psi: 3129.100 3129.100 7.5% |--| calc. matrices: 16313.310 11646.378 27.7% |----------| Apply hamiltonian: 4666.932 4666.932 11.1% |---| diagonalize: 3442.747 3442.747 8.2% |--| rotate_psi: 6199.149 6199.149 14.8% |-----| Density: 87.059 0.022 0.0% | Atomic density matrices: 12.269 12.269 0.0% | Mix: 3.825 3.825 0.0% | Multipole moments: 2.513 2.513 0.0% | Pseudo density: 68.431 68.415 0.2% | Symmetrize density: 0.016 0.016 0.0% | Hamiltonian: 407.271 0.097 0.0% | Atomic: 50.149 0.608 0.0% | XC Correction: 49.541 49.541 0.1% | Calculate atomic Hamiltonians: 6.182 6.182 0.0% | Communicate: 170.014 170.014 0.4% | Hartree integrate/restrict: 3.874 3.874 0.0% | Poisson: 108.290 39.813 0.1% | Communicate bwd 0: 12.344 12.344 0.0% | Communicate bwd 1: 13.905 13.905 0.0% | Communicate fwd 0: 11.471 11.471 0.0% | Communicate fwd 1: 14.875 14.875 0.0% | fft: 7.672 7.672 0.0% | fft2: 8.209 8.209 0.0% | XC 3D grid: 68.298 68.298 0.2% | vbar: 0.366 0.366 0.0% | Orthonormalize: 163.876 0.037 0.0% | calc_s_matrix: 29.502 29.502 0.1% | inverse-cholesky: 71.283 71.283 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 63.049 63.049 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1313.524 1313.524 3.1% || ------------------------------------------------------------------- Total: 41991.857 100.0% Memory usage: 503.32 MiB Date: Thu Nov 25 06:58:40 2021