___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node247.cluster Date: Wed Dec 8 13:24:10 2021 Arch: x86_64 Pid: 42590 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: -2958155.210221 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: 81.79 MiB Calculator: 226.30 MiB Density: 6.12 MiB Arrays: 1.56 MiB Localized functions: 3.98 MiB Mixer: 0.59 MiB Hamiltonian: 1.28 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 218.90 MiB Arrays psit_nG: 143.79 MiB Eigensolver: 74.05 MiB Projections: 0.50 MiB Projectors: 0.55 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1333 Number of bands in calculation: 409 Bands to converge: occupied states only Number of valence electrons: 674 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 409 bands from LCAO basis set ORu O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198327 0.028877 20.167210 ( 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 -0.016153 -0.047012 23.402348 ( 0.0000, 0.0000, 0.0000) 9 O 3.202530 -0.020347 22.748070 ( 0.0000, 0.0000, 0.0000) 10 O 1.253141 1.555077 21.466687 ( 0.0000, 0.0000, 0.0000) 11 O 5.159351 1.556229 21.444735 ( 0.0000, 0.0000, 0.0000) 12 O -0.005996 0.015450 25.824695 ( 0.0000, 0.0000, 0.0000) 13 O 4.409152 1.559821 24.618502 ( 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 3.198447 3.082305 20.168614 ( 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 -0.014689 3.153774 23.395962 ( 0.0000, 0.0000, 0.0000) 23 O 3.202454 3.132646 22.746178 ( 0.0000, 0.0000, 0.0000) 24 O 1.249514 4.669748 21.420591 ( 0.0000, 0.0000, 0.0000) 25 O 5.156143 4.666706 21.408949 ( 0.0000, 0.0000, 0.0000) 26 O -0.013138 3.103481 25.865784 ( 0.0000, 0.0000, 0.0000) 27 O 4.402926 4.718522 24.755340 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199214 6.218768 20.160680 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.015805 6.228899 23.415843 ( 0.0000, 0.0000, 0.0000) 37 O 3.211091 6.220720 22.616692 ( 0.0000, 0.0000, 0.0000) 38 O 1.249186 7.771168 21.419482 ( 0.0000, 0.0000, 0.0000) 39 O 5.156024 7.774787 21.407067 ( 0.0000, 0.0000, 0.0000) 40 O -0.002887 6.216908 25.850356 ( 0.0000, 0.0000, 0.0000) 41 O 4.401138 7.716949 24.759006 ( 0.0000, 0.0000, 0.0000) 42 O 1.973031 7.714921 24.740596 ( 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 0.005658 0.000787 21.449592 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.206060 1.555533 21.474738 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181212 -0.011537 24.861713 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.017128 1.569849 24.698671 ( 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 0.006163 3.112012 21.445333 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203172 4.618708 21.392025 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.180306 3.122088 24.863166 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010732 4.644957 24.766220 ( 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 0.002784 6.220427 21.445955 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202933 7.820818 21.391043 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.009905 7.781217 24.764340 ( 0.0000, 0.0000, 0.0000) 69 O 3.170242 3.037289 26.558831 ( 0.0000, 0.0000, 0.0000) 70 O 3.176048 0.082403 26.558225 ( 0.0000, 0.0000, 0.0000) 71 O 1.952596 1.559314 24.609431 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194668 6.217094 24.421574 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:25:58 +0.43 +inf -629.035497 3 1 iter: 2 13:26:53 +1.68 -1.07 -1814.884610 37 1 iter: 3 13:27:47 +0.08 -0.64 -583.134123 35 1 iter: 4 13:28:42 +1.15 -1.11 -658.282241 35 1 iter: 5 13:29:37 +1.10 -1.07 -643.696168 37 1 iter: 6 13:30:31 +0.42 -1.15 -558.206982 38 1 iter: 7 13:31:25 -0.35 -1.31 -533.751933 36 1 iter: 8 13:32:19 -0.94 -1.41 -531.654055 3 1 iter: 9 13:33:14 -0.62 -1.41 -548.493694 37 1 iter: 10 13:34:07 -0.95 -1.35 -526.389009 37 1 iter: 11 13:35:01 -1.20 -1.51 -526.276990 35 1 iter: 12 13:35:56 -1.59 -1.53 -524.040103 4 1 iter: 13 13:36:50 -1.94 -1.58 -524.078372 3 1 iter: 14 13:37:44 -2.17 -1.58 -523.864994 4 1 iter: 15 13:38:38 -1.97 -1.59 -530.279657 33 1 iter: 16 13:39:33 -1.92 -1.52 -524.200034 3 1 iter: 17 13:40:27 -1.86 -1.70 -527.255109 37 1 iter: 18 13:41:21 -1.95 -1.63 -527.245815 35 1 iter: 19 13:42:16 -2.09 -1.71 -524.869212 3 1 iter: 20 13:43:10 -2.33 -1.83 -524.351815 4 1 iter: 21 13:44:05 -2.54 -1.92 -523.102244 3 1 iter: 22 13:44:59 -2.60 -2.19 -523.357765 3 1 iter: 23 13:45:54 -3.16 -2.06 -522.935052 3 1 iter: 24 13:46:48 -3.45 -2.19 -523.074210 3 1 iter: 25 13:47:43 -3.41 -2.15 -522.616020 3 1 iter: 26 13:48:37 -3.49 -2.60 -522.605803 3 1 iter: 27 13:49:32 -3.89 -2.67 -522.570300 3 1 iter: 28 13:50:22 -3.76 -2.74 -522.633806 3 1 iter: 29 13:51:10 -3.67 -2.69 -522.682784 3 1 iter: 30 13:51:59 -4.20 -2.58 -522.576661 2 1 iter: 31 13:52:48 -4.20 -2.90 -522.590747 3 1 iter: 32 13:53:36 -4.26 -2.92 -522.590734 3 1 iter: 33 13:54:25 -4.43 -2.93 -522.570769 3 1 iter: 34 13:55:13 -4.68 -3.26 -522.573262 2 1 iter: 35 13:56:02 -5.04 -3.28 -522.569493 2 1 iter: 36 13:56:51 -5.10 -3.38 -522.565893 3 1 iter: 37 13:57:39 -5.49 -3.49 -522.566473 2 1 iter: 38 13:58:28 -5.45 -3.58 -522.568600 2 1 iter: 39 13:59:17 -5.41 -3.61 -522.563877 2 1 iter: 40 14:00:06 -5.96 -3.41 -522.565372 2 1 iter: 41 14:00:54 -6.03 -3.69 -522.564585 2 1 iter: 42 14:01:43 -6.36 -3.82 -522.565708 3 1 iter: 43 14:02:31 -6.39 -3.90 -522.565894 2 1 iter: 44 14:03:20 -6.10 -4.07 -522.568199 3 1 iter: 45 14:04:08 -6.21 -3.89 -522.565065 2 1 iter: 46 14:04:57 -6.26 -3.90 -522.567155 3 1 iter: 47 14:05:46 -6.62 -4.25 -522.566906 2 1 iter: 48 14:06:34 -7.14 -4.31 -522.566799 2 1 iter: 49 14:07:23 -7.45 -4.52 -522.566549 2 1 Converged after 49 iterations. Dipole moment: (-55.343423, -50.523260, -0.241459) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +392.945546 Potential: -556.795860 External: +0.000000 XC: -380.782892 Entropy (-ST): -1.870781 Local: +23.002048 -------------------------- Free energy: -523.501939 Extrapolated: -522.566549 Dipole-layer corrected work functions: 5.683221, 6.415788 eV Fermi level: -6.04950 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11576 0.43989 0 336 -6.09456 0.40718 0 337 -6.00361 0.25816 0 338 -5.96844 0.20517 1 335 -6.11390 0.43710 1 336 -6.07698 0.37884 1 337 -6.05710 0.34599 1 338 -6.02455 0.29196 No gap Forces in eV/Ang: 0 O 0.00082 -0.00182 -0.32962 1 O -0.00218 -0.01642 0.51787 2 O -0.45189 -0.00061 -0.66058 3 O 0.45022 0.00209 -0.65992 4 O 0.03517 -0.00355 -0.02427 5 O 0.03934 0.06175 0.55852 6 O 0.00756 0.00581 -0.07214 7 O -0.00522 0.00246 -0.05941 8 O 0.05105 0.01395 0.01400 9 O -0.01847 -0.00807 0.01103 10 O -0.03721 0.00220 -0.02862 11 O 0.01810 0.00427 0.01487 12 O -0.07256 0.04657 0.07545 13 O 0.29415 -0.34928 -0.38834 14 O -0.00056 0.00295 -0.33799 15 O 0.00182 0.01035 0.51314 16 O -0.45045 0.00222 -0.66240 17 O 0.45164 0.00071 -0.66326 18 O 0.00826 0.02800 0.04621 19 O 0.04175 -0.04184 0.53122 20 O -0.03514 -0.00846 -0.01703 21 O 0.03058 -0.01018 -0.01633 22 O 0.17986 0.07510 0.05344 23 O -0.09740 0.20686 0.09634 24 O -0.00305 0.02935 0.00408 25 O -0.00170 0.01192 0.00023 26 O 0.36825 0.13880 -0.10881 27 O -1.45214 0.24579 -0.14056 28 O 0.00149 0.00038 -0.32742 29 O 0.00446 -0.00192 0.40865 30 O -0.45140 -0.00170 -0.66404 31 O 0.45371 -0.00216 -0.66329 32 O -0.00669 0.00704 -0.02549 33 O 0.02463 -0.00498 0.45624 34 O -0.03426 0.00700 -0.02220 35 O 0.03175 0.00457 -0.01761 36 O 0.40726 -0.16344 0.08004 37 O -0.13798 -0.10822 0.66525 38 O -0.01844 0.02075 -0.03386 39 O -0.02185 -0.00887 0.01459 40 O 0.56590 -0.27405 -0.16745 41 O -0.27282 -0.71125 -0.15816 42 O -0.12845 -0.42866 0.10768 43 O -0.00084 0.00144 1.42330 44 O 0.00147 -0.00141 1.41818 45 O 0.00313 -0.00151 1.41663 46 Ru 0.00169 -0.00427 1.63376 47 Ru 0.00510 0.00421 -2.40710 48 Ru 0.00328 0.11002 0.15215 49 Ru -0.01225 -0.01586 -0.25785 50 Ru -0.02108 -0.02472 -0.02805 51 Ru -0.08724 -0.07328 -0.03679 52 Ru -0.04741 0.33052 -0.22415 53 Ru -0.26362 -0.03921 -0.06307 54 Ru 0.00005 0.00252 1.63470 55 Ru -0.00639 0.00123 -2.36375 56 Ru -0.00716 -0.10020 0.14986 57 Ru -0.00359 0.02762 -0.26489 58 Ru 0.00033 -0.02820 -0.02425 59 Ru 0.02425 -0.14390 -0.11600 60 Ru 0.07761 -0.21465 0.33278 61 Ru 0.44555 -0.30135 0.29030 62 Ru -0.00024 0.00156 1.63832 63 Ru -0.00570 -0.00323 -2.36264 64 Ru 0.00149 0.01697 0.21543 65 Ru -0.00700 -0.01317 -0.26841 66 Ru -0.03351 0.03725 -0.08247 67 Ru -0.02973 0.11155 -0.08852 68 Ru -0.05220 0.13920 -0.14011 69 O -0.47350 0.68123 -0.15515 70 O -0.00232 -0.08570 0.14513 71 O -0.04744 0.08208 0.10021 72 Ti 0.88210 0.86486 -0.17904 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198829 0.028826 20.166863 ( 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 -0.015424 -0.046813 23.402548 ( 0.0000, 0.0000, 0.0000) 9 O 3.202266 -0.020462 22.748228 ( 0.0000, 0.0000, 0.0000) 10 O 1.252610 1.555109 21.466278 ( 0.0000, 0.0000, 0.0000) 11 O 5.159610 1.556291 21.444948 ( 0.0000, 0.0000, 0.0000) 12 O -0.007033 0.016115 25.825773 ( 0.0000, 0.0000, 0.0000) 13 O 4.413354 1.554831 24.612954 ( 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 3.198565 3.082705 20.169274 ( 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 -0.012120 3.154847 23.396725 ( 0.0000, 0.0000, 0.0000) 23 O 3.201063 3.135601 22.747554 ( 0.0000, 0.0000, 0.0000) 24 O 1.249470 4.670167 21.420649 ( 0.0000, 0.0000, 0.0000) 25 O 5.156118 4.666876 21.408953 ( 0.0000, 0.0000, 0.0000) 26 O -0.007877 3.105464 25.864230 ( 0.0000, 0.0000, 0.0000) 27 O 4.382182 4.722034 24.753332 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199119 6.218868 20.160316 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009987 6.226564 23.416987 ( 0.0000, 0.0000, 0.0000) 37 O 3.209119 6.219174 22.626196 ( 0.0000, 0.0000, 0.0000) 38 O 1.248922 7.771465 21.418998 ( 0.0000, 0.0000, 0.0000) 39 O 5.155712 7.774661 21.407275 ( 0.0000, 0.0000, 0.0000) 40 O 0.005197 6.212993 25.847964 ( 0.0000, 0.0000, 0.0000) 41 O 4.397241 7.706789 24.756747 ( 0.0000, 0.0000, 0.0000) 42 O 1.971196 7.708797 24.742135 ( 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 0.005356 0.000434 21.449191 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204814 1.554486 21.474213 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180535 -0.006816 24.858511 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020894 1.569289 24.697770 ( 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 0.006168 3.111610 21.444987 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203518 4.616652 21.390368 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181414 3.119021 24.867920 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004367 4.640652 24.770367 ( 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 0.002305 6.220959 21.444777 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202509 7.822412 21.389779 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.010650 7.783206 24.762338 ( 0.0000, 0.0000, 0.0000) 69 O 3.163477 3.047021 26.556614 ( 0.0000, 0.0000, 0.0000) 70 O 3.176015 0.081179 26.560299 ( 0.0000, 0.0000, 0.0000) 71 O 1.951918 1.560486 24.610863 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.207270 6.229449 24.419017 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:09:21 -2.33 +inf -522.849958 3 1 iter: 2 14:10:10 -2.32 -2.56 -535.903898 4 1 iter: 3 14:10:58 -2.57 -1.53 -522.765639 4 1 iter: 4 14:11:47 -3.19 -2.59 -522.715962 3 1 iter: 5 14:12:36 -3.91 -2.80 -522.692041 3 1 iter: 6 14:13:25 -4.40 -3.08 -522.669542 3 1 iter: 7 14:14:13 -4.61 -3.24 -522.669127 2 1 iter: 8 14:15:02 -4.75 -3.07 -522.692534 2 1 iter: 9 14:15:51 -4.94 -3.02 -522.672253 3 1 iter: 10 14:16:40 -4.78 -3.43 -522.682165 3 1 iter: 11 14:17:28 -4.81 -3.23 -522.675038 3 1 iter: 12 14:18:17 -5.12 -3.33 -522.672765 2 1 iter: 13 14:19:06 -5.19 -3.56 -522.666956 2 1 iter: 14 14:19:54 -5.77 -3.61 -522.671349 2 1 iter: 15 14:20:43 -5.73 -3.65 -522.667532 2 1 iter: 16 14:21:32 -6.35 -4.05 -522.669011 2 1 iter: 17 14:22:21 -6.37 -4.06 -522.668010 2 1 iter: 18 14:23:10 -6.45 -4.14 -522.668088 2 1 iter: 19 14:23:58 -6.56 -4.24 -522.667527 2 1 iter: 20 14:24:54 -6.87 -4.16 -522.669323 2 1 iter: 21 14:25:49 -6.82 -4.00 -522.668052 2 1 iter: 22 14:26:47 -6.57 -4.48 -522.668600 2 1 iter: 23 14:27:46 -6.68 -4.37 -522.668173 2 1 iter: 24 14:28:46 -7.09 -4.46 -522.668122 2 1 iter: 25 14:29:43 -7.30 -4.78 -522.668015 2 1 iter: 26 14:30:42 -7.65 -4.81 -522.668820 2 1 Converged after 26 iterations. Dipole moment: (-56.615912, -50.783020, -0.240937) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +394.503496 Potential: -558.157437 External: +0.000000 XC: -381.086918 Entropy (-ST): -1.864952 Local: +23.004516 -------------------------- Free energy: -523.601296 Extrapolated: -522.668820 Dipole-layer corrected work functions: 5.681218, 6.412200 eV Fermi level: -6.04671 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11373 0.44104 0 336 -6.09408 0.41085 0 337 -6.00093 0.25835 0 338 -5.96592 0.20556 1 335 -6.11334 0.44046 1 336 -6.07277 0.37653 1 337 -6.05490 0.34698 1 338 -6.02111 0.29090 No gap Forces in eV/Ang: 0 O 0.00082 -0.00128 -0.32854 1 O -0.00286 -0.01661 0.52395 2 O -0.45170 -0.00053 -0.65984 3 O 0.44990 0.00204 -0.65919 4 O 0.02908 -0.00689 -0.02803 5 O 0.03774 0.05888 0.55985 6 O 0.00962 0.00688 -0.07102 7 O -0.00702 0.00296 -0.05750 8 O 0.03914 0.00627 0.01358 9 O -0.02138 -0.02208 0.02697 10 O -0.02765 -0.00404 -0.02709 11 O -0.00496 0.00508 0.01786 12 O -0.08321 0.03927 0.08690 13 O 0.15983 -0.24002 -0.34380 14 O -0.00047 0.00250 -0.33680 15 O 0.00151 0.01094 0.51806 16 O -0.45005 0.00236 -0.66166 17 O 0.45166 0.00078 -0.66257 18 O 0.00662 0.00854 0.02569 19 O 0.04080 -0.04391 0.53300 20 O -0.03333 -0.00871 -0.01634 21 O 0.02889 -0.01037 -0.01653 22 O 0.15813 0.07351 0.03636 23 O -0.08783 0.16482 0.08112 24 O 0.00077 0.02537 -0.00782 25 O -0.00182 0.01398 -0.00413 26 O 0.33114 0.07839 -0.05023 27 O -1.11362 0.14067 -0.08810 28 O 0.00178 0.00019 -0.32652 29 O 0.00484 -0.00173 0.41123 30 O -0.45105 -0.00188 -0.66333 31 O 0.45348 -0.00245 -0.66253 32 O -0.00465 0.00315 -0.00593 33 O 0.02009 -0.00102 0.44917 34 O -0.03183 0.00662 -0.02256 35 O 0.02957 0.00453 -0.01754 36 O 0.36371 -0.19347 0.07175 37 O -0.12872 -0.09169 0.28146 38 O -0.01116 0.01799 -0.03505 39 O -0.02973 -0.01492 0.01866 40 O 0.49079 -0.24816 -0.19670 41 O -0.11092 -0.48947 -0.12600 42 O -0.20160 -0.27316 0.11161 43 O -0.00103 0.00150 1.42460 44 O 0.00185 -0.00129 1.41903 45 O 0.00302 -0.00198 1.41740 46 Ru 0.00148 -0.00416 1.63935 47 Ru 0.00528 0.00417 -2.39999 48 Ru 0.00580 0.10972 0.13906 49 Ru -0.01268 -0.01489 -0.25775 50 Ru -0.01777 -0.00847 -0.02937 51 Ru -0.07091 -0.02108 -0.02136 52 Ru -0.13749 0.16660 -0.06334 53 Ru -0.14882 -0.08154 -0.06957 54 Ru -0.00006 0.00252 1.64019 55 Ru -0.00712 0.00068 -2.35399 56 Ru -0.00585 -0.09871 0.14328 57 Ru -0.00283 0.02790 -0.26619 58 Ru 0.00426 -0.00541 -0.00761 59 Ru 0.00372 -0.07067 -0.03246 60 Ru -0.01181 -0.20571 0.04298 61 Ru 0.27202 -0.12694 0.23180 62 Ru -0.00028 0.00156 1.64394 63 Ru -0.00545 -0.00300 -2.35441 64 Ru 0.00003 0.01827 0.21382 65 Ru -0.00625 -0.01387 -0.26949 66 Ru -0.00917 0.01443 -0.03217 67 Ru -0.03380 0.03443 -0.03923 68 Ru 0.04322 0.01089 -0.09800 69 O -0.43668 0.60394 0.09332 70 O 0.01323 -0.10671 -0.03337 71 O -0.01869 0.07244 0.08185 72 Ti 0.68520 0.77133 0.02699 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199848 0.028608 20.165929 ( 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 -0.014035 -0.046562 23.403012 ( 0.0000, 0.0000, 0.0000) 9 O 3.201553 -0.021144 22.749066 ( 0.0000, 0.0000, 0.0000) 10 O 1.251623 1.555002 21.465350 ( 0.0000, 0.0000, 0.0000) 11 O 5.159555 1.556459 21.445540 ( 0.0000, 0.0000, 0.0000) 12 O -0.009809 0.017486 25.828670 ( 0.0000, 0.0000, 0.0000) 13 O 4.419447 1.546137 24.601050 ( 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 3.198799 3.083091 20.170248 ( 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 -0.006639 3.157353 23.398045 ( 0.0000, 0.0000, 0.0000) 23 O 3.198030 3.141409 22.750386 ( 0.0000, 0.0000, 0.0000) 24 O 1.249478 4.671049 21.420442 ( 0.0000, 0.0000, 0.0000) 25 O 5.156057 4.667341 21.408834 ( 0.0000, 0.0000, 0.0000) 26 O 0.003560 3.108425 25.862235 ( 0.0000, 0.0000, 0.0000) 27 O 4.342668 4.727332 24.750080 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198950 6.218994 20.160018 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.002589 6.220136 23.419466 ( 0.0000, 0.0000, 0.0000) 37 O 3.204699 6.215976 22.637649 ( 0.0000, 0.0000, 0.0000) 38 O 1.248507 7.772089 21.417812 ( 0.0000, 0.0000, 0.0000) 39 O 5.154740 7.774183 21.407889 ( 0.0000, 0.0000, 0.0000) 40 O 0.022247 6.204431 25.841422 ( 0.0000, 0.0000, 0.0000) 41 O 4.392675 7.689062 24.752306 ( 0.0000, 0.0000, 0.0000) 42 O 1.964703 7.698749 24.745909 ( 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 0.004736 0.000066 21.448199 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202324 1.553512 21.473411 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.176305 -0.000347 24.855567 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.026517 1.566726 24.695438 ( 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 0.006293 3.111314 21.444646 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203745 4.613890 21.388854 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181453 3.111986 24.870806 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.005732 4.635480 24.778533 ( 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 0.001874 6.221562 21.443436 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201380 7.823961 21.388203 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.009651 7.784207 24.758801 ( 0.0000, 0.0000, 0.0000) 69 O 3.148454 3.067928 26.558564 ( 0.0000, 0.0000, 0.0000) 70 O 3.176388 0.077655 26.560042 ( 0.0000, 0.0000, 0.0000) 71 O 1.951141 1.562996 24.613735 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.231526 6.256125 24.418921 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:33:06 -1.82 +inf -523.457285 3 1 iter: 2 14:34:02 -1.52 -2.15 -591.033018 34 1 iter: 3 14:35:02 -1.80 -1.27 -523.953401 37 1 iter: 4 14:36:02 -2.38 -2.13 -522.902209 3 1 iter: 5 14:37:01 -2.87 -2.69 -522.846514 3 1 iter: 6 14:37:59 -3.27 -2.76 -522.822268 3 1 iter: 7 14:38:59 -3.64 -3.03 -522.807334 3 1 iter: 8 14:39:58 -3.90 -3.15 -522.886363 3 1 iter: 9 14:40:58 -3.99 -2.68 -522.802061 3 1 iter: 10 14:41:55 -4.14 -3.28 -522.808902 2 1 iter: 11 14:42:55 -4.22 -3.29 -522.812235 3 1 iter: 12 14:43:55 -4.44 -3.14 -522.803133 3 1 iter: 13 14:44:55 -4.73 -3.46 -522.799680 3 1 iter: 14 14:45:53 -5.08 -3.71 -522.804092 2 1 iter: 15 14:46:52 -5.23 -3.53 -522.798234 2 1 iter: 16 14:47:52 -5.70 -3.81 -522.800061 2 1 iter: 17 14:48:51 -5.81 -3.86 -522.801432 2 1 iter: 18 14:49:49 -5.87 -3.70 -522.799817 2 1 iter: 19 14:50:48 -5.98 -3.96 -522.799022 2 1 iter: 20 14:51:48 -6.28 -3.98 -522.800602 2 1 iter: 21 14:52:47 -6.23 -3.96 -522.799243 2 1 iter: 22 14:53:44 -6.10 -4.17 -522.799391 2 1 iter: 23 14:54:33 -6.21 -4.15 -522.800567 2 1 iter: 24 14:55:22 -6.44 -3.99 -522.799481 2 1 iter: 25 14:56:10 -6.69 -4.54 -522.799326 2 1 iter: 26 14:56:59 -7.07 -4.49 -522.800048 2 1 iter: 27 14:57:48 -7.06 -4.44 -522.799415 2 1 iter: 28 14:58:36 -7.25 -4.65 -522.799319 2 1 iter: 29 14:59:25 -7.53 -4.51 -522.799770 2 1 Converged after 29 iterations. Dipole moment: (-59.299370, -51.033352, -0.238396) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +397.328928 Potential: -560.596163 External: +0.000000 XC: -381.619681 Entropy (-ST): -1.859288 Local: +23.016791 -------------------------- Free energy: -523.729414 Extrapolated: -522.799770 Dipole-layer corrected work functions: 5.682145, 6.405417 eV Fermi level: -6.04378 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11450 0.44652 0 336 -6.09371 0.41486 0 337 -6.00120 0.26342 0 338 -5.96309 0.20570 1 335 -6.11338 0.44486 1 336 -6.06928 0.37560 1 337 -6.05138 0.34600 1 338 -6.01702 0.28899 No gap Forces in eV/Ang: 0 O 0.00097 -0.00087 -0.32672 1 O -0.00447 -0.01727 0.52587 2 O -0.45157 -0.00056 -0.66177 3 O 0.44960 0.00198 -0.66110 4 O 0.01468 -0.00906 -0.01481 5 O 0.03448 0.05561 0.55905 6 O 0.01004 0.00865 -0.06900 7 O -0.00697 0.00351 -0.05401 8 O 0.02280 -0.00927 0.01192 9 O -0.03522 -0.04722 0.04476 10 O -0.01718 -0.00950 -0.02166 11 O -0.02996 0.01104 0.02405 12 O -0.09138 0.01126 0.07517 13 O -0.02744 -0.08038 -0.20729 14 O -0.00032 0.00198 -0.33428 15 O 0.00096 0.01182 0.51864 16 O -0.44923 0.00250 -0.66347 17 O 0.45164 0.00082 -0.66433 18 O 0.00250 -0.01228 -0.00411 19 O 0.03836 -0.04825 0.53489 20 O -0.03307 -0.00909 -0.01319 21 O 0.02875 -0.01069 -0.01517 22 O 0.11392 0.07656 0.02180 23 O -0.06264 0.07397 0.06132 24 O 0.00229 0.01386 -0.03128 25 O 0.00337 0.01512 -0.00623 26 O 0.28706 -0.02759 -0.00610 27 O -0.53096 0.01778 0.00411 28 O 0.00220 0.00036 -0.32405 29 O 0.00549 -0.00111 0.41000 30 O -0.45046 -0.00190 -0.66524 31 O 0.45310 -0.00272 -0.66430 32 O -0.00192 -0.00651 0.01852 33 O 0.01170 0.00664 0.44098 34 O -0.03077 0.00545 -0.02169 35 O 0.02926 0.00426 -0.01588 36 O 0.27478 -0.19370 0.04179 37 O -0.09295 -0.03264 -0.22184 38 O -0.01044 0.01260 -0.03166 39 O -0.02787 -0.02535 0.02773 40 O 0.42046 -0.21407 -0.24036 41 O 0.23783 -0.07278 -0.01486 42 O -0.25691 -0.00833 0.11098 43 O -0.00167 0.00207 1.42119 44 O 0.00241 -0.00155 1.41537 45 O 0.00274 -0.00254 1.41309 46 Ru 0.00109 -0.00415 1.63770 47 Ru 0.00579 0.00359 -2.40441 48 Ru 0.01103 0.11216 0.11977 49 Ru -0.01346 -0.01172 -0.25857 50 Ru -0.02017 0.01159 -0.03495 51 Ru -0.03462 0.02649 -0.00526 52 Ru -0.23401 -0.02586 -0.07024 53 Ru 0.00516 -0.12581 -0.07207 54 Ru -0.00024 0.00248 1.63814 55 Ru -0.00847 0.00135 -2.35389 56 Ru -0.00293 -0.09932 0.13391 57 Ru -0.00147 0.02804 -0.26833 58 Ru 0.00276 0.02715 0.01103 59 Ru -0.02493 0.03572 0.06512 60 Ru -0.12354 -0.20868 -0.05192 61 Ru 0.03892 0.03847 0.10044 62 Ru -0.00033 0.00179 1.64176 63 Ru -0.00488 -0.00362 -2.35654 64 Ru -0.00213 0.01962 0.21105 65 Ru -0.00527 -0.01668 -0.27210 66 Ru 0.02438 -0.01997 0.02355 67 Ru -0.03012 -0.06252 0.02529 68 Ru 0.17040 -0.09650 -0.07041 69 O -0.37424 0.55250 0.11539 70 O 0.02807 -0.14649 -0.09078 71 O 0.01183 -0.00133 0.04998 72 Ti 0.35475 0.49996 0.19443 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200878 0.028280 20.165004 ( 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 -0.012547 -0.046564 23.403586 ( 0.0000, 0.0000, 0.0000) 9 O 3.200309 -0.022578 22.750536 ( 0.0000, 0.0000, 0.0000) 10 O 1.250538 1.554753 21.464246 ( 0.0000, 0.0000, 0.0000) 11 O 5.158970 1.556814 21.446453 ( 0.0000, 0.0000, 0.0000) 12 O -0.013627 0.018676 25.832198 ( 0.0000, 0.0000, 0.0000) 13 O 4.423552 1.538035 24.588343 ( 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 3.199016 3.083174 20.170905 ( 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 -0.000364 3.160728 23.399494 ( 0.0000, 0.0000, 0.0000) 23 O 3.194581 3.147108 22.753705 ( 0.0000, 0.0000, 0.0000) 24 O 1.249513 4.671961 21.419666 ( 0.0000, 0.0000, 0.0000) 25 O 5.156094 4.667975 21.408639 ( 0.0000, 0.0000, 0.0000) 26 O 0.017720 3.110072 25.860470 ( 0.0000, 0.0000, 0.0000) 27 O 4.302983 4.731776 24.747756 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198786 6.218952 20.160134 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.017252 6.211728 23.422076 ( 0.0000, 0.0000, 0.0000) 37 O 3.199660 6.213057 22.642248 ( 0.0000, 0.0000, 0.0000) 38 O 1.247960 7.772798 21.416329 ( 0.0000, 0.0000, 0.0000) 39 O 5.153519 7.773332 21.408894 ( 0.0000, 0.0000, 0.0000) 40 O 0.043296 6.193860 25.831883 ( 0.0000, 0.0000, 0.0000) 41 O 4.394162 7.674606 24.748890 ( 0.0000, 0.0000, 0.0000) 42 O 1.955064 7.691133 24.750859 ( 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 0.003857 -0.000003 21.446770 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199824 1.553186 21.472683 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.168755 0.004202 24.851173 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.030709 1.562444 24.692322 ( 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 0.006416 3.111607 21.444581 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203445 4.612487 21.388873 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.179183 3.102628 24.873116 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.014169 4.632005 24.786462 ( 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 0.002008 6.221631 21.442814 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199985 7.823989 21.387472 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.005678 7.783391 24.754667 ( 0.0000, 0.0000, 0.0000) 69 O 3.129984 3.094490 26.561076 ( 0.0000, 0.0000, 0.0000) 70 O 3.177180 0.072162 26.558808 ( 0.0000, 0.0000, 0.0000) 71 O 1.950742 1.564660 24.616842 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.256477 6.285365 24.422111 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:01:23 -1.78 +inf -523.002638 3 1 iter: 2 15:02:12 -2.56 -2.57 -523.936026 4 1 iter: 3 15:03:04 -2.78 -2.10 -524.560405 3 1 iter: 4 15:04:09 -3.25 -1.94 -522.964347 3 1 iter: 5 15:05:07 -3.74 -2.62 -522.906247 3 1 iter: 6 15:06:06 -4.04 -3.03 -522.900696 3 1 iter: 7 15:07:05 -4.33 -3.08 -522.887752 3 1 iter: 8 15:08:03 -4.36 -2.92 -522.887745 3 1 iter: 9 15:09:02 -4.56 -2.94 -522.913045 3 1 iter: 10 15:10:00 -4.48 -2.91 -522.900658 2 1 iter: 11 15:10:58 -4.30 -3.05 -522.883880 3 1 iter: 12 15:11:56 -4.50 -3.54 -522.889491 2 1 iter: 13 15:12:55 -4.93 -3.33 -522.882190 2 1 iter: 14 15:13:53 -5.23 -3.74 -522.880793 2 1 iter: 15 15:14:51 -5.69 -3.61 -522.882244 3 1 iter: 16 15:15:50 -5.97 -3.64 -522.883492 3 1 iter: 17 15:16:48 -6.00 -3.79 -522.880583 2 1 iter: 18 15:17:47 -6.02 -3.97 -522.880229 2 1 iter: 19 15:18:46 -6.12 -3.79 -522.882535 2 1 iter: 20 15:19:44 -6.27 -3.92 -522.881531 2 1 iter: 21 15:20:43 -6.43 -4.16 -522.880740 2 1 iter: 22 15:21:41 -6.42 -4.11 -522.881433 2 1 iter: 23 15:22:40 -6.65 -4.41 -522.881208 2 1 iter: 24 15:23:38 -6.81 -4.21 -522.881428 2 1 iter: 25 15:24:37 -7.10 -4.56 -522.880950 2 1 iter: 26 15:25:35 -7.53 -4.46 -522.881362 2 1 Converged after 26 iterations. Dipole moment: (-62.372873, -50.979778, -0.236534) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +400.586485 Potential: -563.366295 External: +0.000000 XC: -382.205573 Entropy (-ST): -1.853018 Local: +23.030530 -------------------------- Free energy: -523.807871 Extrapolated: -522.881362 Dipole-layer corrected work functions: 5.682733, 6.400355 eV Fermi level: -6.04154 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11717 0.45369 0 336 -6.09078 0.41377 0 337 -6.00477 0.27273 0 338 -5.96150 0.20662 1 335 -6.11251 0.44688 1 336 -6.06659 0.37487 1 337 -6.04845 0.34484 1 338 -6.01404 0.28778 No gap Forces in eV/Ang: 0 O 0.00106 -0.00074 -0.32948 1 O -0.00623 -0.01817 0.52480 2 O -0.45264 -0.00063 -0.66081 3 O 0.45045 0.00200 -0.66009 4 O 0.00011 -0.00721 0.00320 5 O 0.02969 0.05444 0.55483 6 O 0.00970 0.01009 -0.07018 7 O -0.00610 0.00357 -0.05397 8 O 0.01593 -0.02506 0.00961 9 O -0.05801 -0.07484 0.06090 10 O -0.01176 -0.00815 -0.01274 11 O -0.03930 0.02015 0.03273 12 O -0.08323 -0.02766 0.04473 13 O -0.22003 0.07398 -0.11590 14 O -0.00010 0.00190 -0.33617 15 O 0.00043 0.01284 0.51788 16 O -0.44936 0.00259 -0.66216 17 O 0.45267 0.00086 -0.66300 18 O -0.00266 -0.01844 -0.01843 19 O 0.03467 -0.05271 0.53464 20 O -0.03319 -0.00956 -0.01212 21 O 0.02901 -0.01114 -0.01573 22 O 0.09157 0.08592 0.01005 23 O -0.04399 -0.00755 0.03650 24 O 0.00404 -0.00232 -0.05252 25 O 0.00466 0.01539 -0.00211 26 O 0.16748 -0.11032 0.05576 27 O -0.16766 -0.09053 0.07739 28 O 0.00252 0.00073 -0.32551 29 O 0.00596 -0.00060 0.40961 30 O -0.45098 -0.00177 -0.66417 31 O 0.45371 -0.00295 -0.66300 32 O 0.00013 -0.01490 0.02944 33 O 0.00322 0.01488 0.43599 34 O -0.03035 0.00415 -0.02300 35 O 0.02979 0.00421 -0.01637 36 O 0.16096 -0.18497 -0.01130 37 O -0.07156 0.03450 -0.42356 38 O -0.01656 0.00801 -0.02229 39 O -0.01896 -0.03712 0.04091 40 O 0.28588 -0.11962 -0.13370 41 O 0.57646 0.44156 0.11379 42 O -0.13811 0.19811 0.06327 43 O -0.00254 0.00290 1.42028 44 O 0.00289 -0.00182 1.41409 45 O 0.00253 -0.00306 1.41037 46 Ru 0.00076 -0.00408 1.63806 47 Ru 0.00648 0.00306 -2.40779 48 Ru 0.01622 0.11781 0.10549 49 Ru -0.01380 -0.00686 -0.26075 50 Ru -0.02583 0.01984 -0.03631 51 Ru 0.00598 0.05517 0.00643 52 Ru -0.21917 -0.15408 -0.03872 53 Ru 0.10764 -0.12444 -0.03687 54 Ru -0.00046 0.00251 1.63803 55 Ru -0.00995 0.00301 -2.35428 56 Ru 0.00012 -0.10385 0.12760 57 Ru 0.00000 0.02804 -0.27065 58 Ru -0.00109 0.04776 0.02482 59 Ru -0.04418 0.11014 0.13144 60 Ru -0.18059 -0.17668 -0.09294 61 Ru -0.12419 0.06801 -0.04198 62 Ru -0.00036 0.00182 1.64117 63 Ru -0.00402 -0.00532 -2.35805 64 Ru -0.00353 0.01989 0.20611 65 Ru -0.00447 -0.02184 -0.27607 66 Ru 0.04446 -0.04339 0.05458 67 Ru -0.01736 -0.12642 0.05928 68 Ru 0.22689 -0.10449 -0.03511 69 O -0.33787 0.45906 0.09759 70 O 0.03818 -0.17732 -0.15211 71 O 0.01920 -0.09687 0.02442 72 Ti 0.08665 0.12909 0.25741 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201708 0.027916 20.164389 ( 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 -0.010980 -0.047025 23.404221 ( 0.0000, 0.0000, 0.0000) 9 O 3.198174 -0.025111 22.752796 ( 0.0000, 0.0000, 0.0000) 10 O 1.249396 1.554457 21.463146 ( 0.0000, 0.0000, 0.0000) 11 O 5.157919 1.557497 21.447804 ( 0.0000, 0.0000, 0.0000) 12 O -0.018109 0.019041 25.835681 ( 0.0000, 0.0000, 0.0000) 13 O 4.423009 1.532668 24.575787 ( 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 3.199136 3.083031 20.171217 ( 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 0.006510 3.165077 23.400909 ( 0.0000, 0.0000, 0.0000) 23 O 3.190963 3.151621 22.757051 ( 0.0000, 0.0000, 0.0000) 24 O 1.249604 4.672620 21.418095 ( 0.0000, 0.0000, 0.0000) 25 O 5.156197 4.668756 21.408495 ( 0.0000, 0.0000, 0.0000) 26 O 0.031854 3.109563 25.860001 ( 0.0000, 0.0000, 0.0000) 27 O 4.266315 4.734001 24.747148 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198648 6.218648 20.160652 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.031901 6.201736 23.423816 ( 0.0000, 0.0000, 0.0000) 37 O 3.194232 6.211430 22.640605 ( 0.0000, 0.0000, 0.0000) 38 O 1.247145 7.773522 21.414771 ( 0.0000, 0.0000, 0.0000) 39 O 5.152266 7.771963 21.410480 ( 0.0000, 0.0000, 0.0000) 40 O 0.065340 6.183441 25.822643 ( 0.0000, 0.0000, 0.0000) 41 O 4.405875 7.671477 24.748407 ( 0.0000, 0.0000, 0.0000) 42 O 1.945973 7.688137 24.755722 ( 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 0.002636 0.000207 21.444969 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197944 1.553691 21.472153 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.159490 0.005751 24.846410 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.032609 1.557068 24.689374 ( 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 0.006461 3.112617 21.444920 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202478 4.613083 21.390947 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.174524 3.091993 24.874682 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.019396 4.629228 24.792015 ( 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 0.002814 6.220985 21.443061 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198619 7.822027 21.387706 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001117 7.781740 24.750602 ( 0.0000, 0.0000, 0.0000) 69 O 3.108699 3.124336 26.563601 ( 0.0000, 0.0000, 0.0000) 70 O 3.178453 0.064541 26.555677 ( 0.0000, 0.0000, 0.0000) 71 O 1.950573 1.563991 24.619849 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.278754 6.310606 24.428229 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:27:57 -1.82 +inf -523.176541 3 1 iter: 2 15:28:55 -2.06 -2.47 -542.964114 3 1 iter: 3 15:29:53 -2.37 -1.47 -522.998007 4 1 iter: 4 15:30:52 -3.03 -2.62 -522.983221 3 1 iter: 5 15:31:50 -3.77 -2.71 -522.942429 3 1 iter: 6 15:32:49 -4.06 -3.06 -522.934580 2 1 iter: 7 15:33:48 -4.19 -3.12 -522.932552 3 1 iter: 8 15:34:46 -3.96 -3.17 -523.133524 3 1 iter: 9 15:35:45 -4.39 -2.48 -522.958383 3 1 iter: 10 15:36:43 -4.64 -2.92 -522.941222 3 1 iter: 11 15:37:42 -4.72 -3.23 -522.933835 3 1 iter: 12 15:38:40 -4.60 -3.28 -522.929882 2 1 iter: 13 15:39:38 -4.68 -3.69 -522.934176 2 1 iter: 14 15:40:37 -5.16 -3.53 -522.929987 2 1 iter: 15 15:41:36 -5.56 -3.81 -522.932043 2 1 iter: 16 15:42:34 -5.61 -3.78 -522.932761 3 1 iter: 17 15:43:33 -5.94 -3.84 -522.932927 2 1 iter: 18 15:44:31 -6.17 -3.67 -522.930288 2 1 iter: 19 15:45:30 -6.44 -3.90 -522.931620 2 1 iter: 20 15:46:28 -6.28 -4.14 -522.930703 2 1 iter: 21 15:47:27 -6.26 -4.32 -522.930155 2 1 iter: 22 15:48:25 -6.59 -4.10 -522.930984 2 1 iter: 23 15:49:24 -6.79 -4.35 -522.930609 2 1 iter: 24 15:50:22 -6.99 -4.38 -522.930574 2 1 iter: 25 15:51:21 -7.05 -4.40 -522.930940 2 1 iter: 26 15:52:19 -7.49 -4.62 -522.931157 2 1 Converged after 26 iterations. Dipole moment: (-65.294757, -50.445465, -0.235881) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +403.104687 Potential: -565.484449 External: +0.000000 XC: -382.664967 Entropy (-ST): -1.846095 Local: +23.036620 -------------------------- Free energy: -523.854205 Extrapolated: -522.931157 Dipole-layer corrected work functions: 5.682603, 6.398245 eV Fermi level: -6.04042 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.12005 0.45945 0 336 -6.08741 0.41023 0 337 -6.01059 0.28398 0 338 -5.96127 0.20789 1 335 -6.11216 0.44801 1 336 -6.06471 0.37361 1 337 -6.04725 0.34470 1 338 -6.01297 0.28786 No gap Forces in eV/Ang: 0 O 0.00117 -0.00033 -0.32987 1 O -0.00753 -0.01909 0.52395 2 O -0.45202 -0.00077 -0.66064 3 O 0.44959 0.00201 -0.65985 4 O -0.01070 -0.00578 0.02430 5 O 0.02328 0.05568 0.55053 6 O 0.00954 0.01074 -0.07070 7 O -0.00557 0.00293 -0.05390 8 O 0.01808 -0.03416 -0.00616 9 O -0.07653 -0.08917 0.04996 10 O -0.01106 -0.00303 -0.00317 11 O -0.03639 0.02906 0.04371 12 O -0.05257 -0.06233 0.00592 13 O -0.34532 0.16402 -0.03717 14 O 0.00018 0.00196 -0.33540 15 O 0.00009 0.01354 0.51932 16 O -0.44775 0.00256 -0.66146 17 O 0.45197 0.00083 -0.66227 18 O -0.00720 -0.00831 -0.01348 19 O 0.02907 -0.05622 0.53547 20 O -0.03251 -0.00989 -0.00970 21 O 0.02865 -0.01154 -0.01471 22 O 0.06295 0.07122 -0.00127 23 O -0.03610 -0.05189 0.00137 24 O 0.00741 -0.01886 -0.06061 25 O -0.00046 0.01204 0.00953 26 O 0.10230 -0.15444 0.02147 27 O 0.10106 -0.05635 0.12528 28 O 0.00265 0.00109 -0.32396 29 O 0.00636 -0.00040 0.41405 30 O -0.44983 -0.00141 -0.66383 31 O 0.45250 -0.00301 -0.66241 32 O 0.00042 -0.02174 0.02444 33 O -0.00379 0.02226 0.43504 34 O -0.02973 0.00300 -0.02205 35 O 0.03005 0.00425 -0.01487 36 O 0.08350 -0.15854 -0.05165 37 O -0.03779 0.10080 -0.36813 38 O -0.02467 0.00215 -0.00744 39 O -0.00475 -0.04588 0.05101 40 O 0.18452 -0.04717 -0.02934 41 O 0.63732 0.74210 0.14663 42 O 0.04816 0.22978 0.01790 43 O -0.00331 0.00380 1.42077 44 O 0.00323 -0.00227 1.41442 45 O 0.00244 -0.00325 1.40889 46 Ru 0.00047 -0.00376 1.63661 47 Ru 0.00715 0.00286 -2.40554 48 Ru 0.01971 0.12480 0.10658 49 Ru -0.01344 -0.00114 -0.25864 50 Ru -0.02854 0.01592 -0.03108 51 Ru 0.03138 0.04916 0.01570 52 Ru -0.08451 -0.20833 -0.02133 53 Ru 0.11524 -0.08220 0.01494 54 Ru -0.00073 0.00234 1.63594 55 Ru -0.01133 0.00500 -2.35135 56 Ru 0.00257 -0.10998 0.13173 57 Ru 0.00110 0.02819 -0.26747 58 Ru -0.00082 0.04880 0.02568 59 Ru -0.04822 0.10806 0.14216 60 Ru -0.22136 -0.10749 -0.06118 61 Ru -0.17936 0.01067 -0.11759 62 Ru -0.00045 0.00171 1.63838 63 Ru -0.00321 -0.00746 -2.35474 64 Ru -0.00433 0.01932 0.20586 65 Ru -0.00402 -0.02894 -0.27529 66 Ru 0.04821 -0.04943 0.05280 67 Ru -0.00597 -0.11647 0.06014 68 Ru 0.22483 -0.05398 0.00024 69 O -0.31627 0.37440 0.01889 70 O 0.04920 -0.18336 -0.16759 71 O -0.02378 -0.18542 -0.00092 72 Ti -0.25303 -0.23250 -0.00232 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202127 0.027563 20.164428 ( 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 -0.009464 -0.047944 23.404514 ( 0.0000, 0.0000, 0.0000) 9 O 3.195254 -0.028483 22.755193 ( 0.0000, 0.0000, 0.0000) 10 O 1.248336 1.554228 21.462309 ( 0.0000, 0.0000, 0.0000) 11 O 5.156615 1.558520 21.449574 ( 0.0000, 0.0000, 0.0000) 12 O -0.022147 0.018167 25.838185 ( 0.0000, 0.0000, 0.0000) 13 O 4.416796 1.531397 24.565992 ( 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 3.199093 3.082894 20.171319 ( 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 0.012611 3.169415 23.401940 ( 0.0000, 0.0000, 0.0000) 23 O 3.187663 3.154100 22.759453 ( 0.0000, 0.0000, 0.0000) 24 O 1.249800 4.672744 21.415932 ( 0.0000, 0.0000, 0.0000) 25 O 5.156239 4.669516 21.408611 ( 0.0000, 0.0000, 0.0000) 26 O 0.043974 3.106646 25.859620 ( 0.0000, 0.0000, 0.0000) 27 O 4.240761 4.735284 24.748799 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198547 6.218047 20.161356 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.044046 6.191859 23.424133 ( 0.0000, 0.0000, 0.0000) 37 O 3.189682 6.212106 22.634759 ( 0.0000, 0.0000, 0.0000) 38 O 1.246077 7.774079 21.413554 ( 0.0000, 0.0000, 0.0000) 39 O 5.151335 7.770166 21.412533 ( 0.0000, 0.0000, 0.0000) 40 O 0.084641 6.175097 25.815764 ( 0.0000, 0.0000, 0.0000) 41 O 4.424671 7.681834 24.750412 ( 0.0000, 0.0000, 0.0000) 42 O 1.940998 7.689244 24.759455 ( 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 0.001238 0.000556 21.443144 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197105 1.554691 21.472014 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.152083 0.003729 24.842187 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.032481 1.552020 24.687667 ( 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 0.006477 3.114102 21.445545 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201012 4.615038 21.394621 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.167463 3.082586 24.875733 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.020657 4.626577 24.794131 ( 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 0.004149 6.219739 21.443951 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197555 7.818951 21.388720 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.009592 7.780199 24.747616 ( 0.0000, 0.0000, 0.0000) 69 O 3.087571 3.152639 26.564830 ( 0.0000, 0.0000, 0.0000) 70 O 3.180224 0.055881 26.550979 ( 0.0000, 0.0000, 0.0000) 71 O 1.949753 1.560106 24.622021 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.290227 6.324380 24.430844 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:54:33 -2.00 +inf -523.085713 3 1 iter: 2 15:55:32 -2.29 -2.53 -533.579895 3 1 iter: 3 15:56:30 -2.55 -1.61 -523.004753 4 1 iter: 4 15:57:29 -3.39 -2.78 -523.021251 3 1 iter: 5 15:58:28 -3.89 -2.89 -522.981172 3 1 iter: 6 15:59:26 -4.22 -3.19 -522.977819 3 1 iter: 7 16:00:25 -4.70 -3.16 -522.988769 2 1 iter: 8 16:01:23 -4.51 -3.14 -522.978187 2 1 iter: 9 16:02:21 -4.62 -3.43 -522.974551 2 1 iter: 10 16:03:20 -4.81 -3.44 -522.975839 2 1 iter: 11 16:04:18 -4.81 -3.57 -522.986662 3 1 iter: 12 16:05:16 -4.96 -3.13 -522.975192 3 1 iter: 13 16:06:15 -5.48 -3.87 -522.975913 2 1 iter: 14 16:07:13 -6.09 -3.96 -522.974942 2 1 iter: 15 16:08:12 -6.00 -3.91 -522.977649 2 1 iter: 16 16:09:10 -6.18 -3.74 -522.974544 2 1 iter: 17 16:10:09 -6.24 -4.03 -522.974670 2 1 iter: 18 16:11:07 -6.18 -4.10 -522.975592 2 1 iter: 19 16:12:06 -6.36 -4.18 -522.974835 2 1 iter: 20 16:13:04 -6.70 -4.25 -522.974694 2 1 iter: 21 16:14:02 -7.17 -4.45 -522.975048 2 1 iter: 22 16:15:01 -7.42 -4.52 -522.974908 2 1 Converged after 22 iterations. Dipole moment: (-67.608084, -49.420040, -0.235586) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +404.072251 Potential: -566.298880 External: +0.000000 XC: -382.867530 Entropy (-ST): -1.840302 Local: +23.039402 -------------------------- Free energy: -523.895060 Extrapolated: -522.974908 Dipole-layer corrected work functions: 5.683287, 6.398035 eV Fermi level: -6.04066 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.12231 0.46232 0 336 -6.08635 0.40819 0 337 -6.01732 0.29460 0 338 -5.96173 0.20821 1 335 -6.11310 0.44904 1 336 -6.06492 0.37357 1 337 -6.04695 0.34381 1 338 -6.01364 0.28857 No gap Forces in eV/Ang: 0 O 0.00146 0.00046 -0.33119 1 O -0.00808 -0.01969 0.52170 2 O -0.45350 -0.00093 -0.66120 3 O 0.45092 0.00207 -0.66037 4 O -0.01467 -0.00850 0.04289 5 O 0.01568 0.05883 0.54382 6 O 0.00863 0.01048 -0.07263 7 O -0.00438 0.00174 -0.05590 8 O 0.02978 -0.03400 -0.02802 9 O -0.07924 -0.07454 0.00890 10 O -0.01199 0.00393 0.00448 11 O -0.02462 0.03389 0.05224 12 O -0.01190 -0.07622 0.00001 13 O -0.32111 0.20166 0.06532 14 O 0.00048 0.00230 -0.33570 15 O -0.00003 0.01352 0.52114 16 O -0.44844 0.00256 -0.66157 17 O 0.45345 0.00090 -0.66228 18 O -0.00952 0.01498 0.01244 19 O 0.02277 -0.05785 0.53652 20 O -0.03186 -0.00972 -0.00982 21 O 0.02849 -0.01170 -0.01557 22 O 0.01106 0.00336 -0.00822 23 O -0.03124 -0.05952 -0.02873 24 O 0.01274 -0.03092 -0.05285 25 O -0.01225 0.00647 0.02409 26 O 0.04431 -0.15998 -0.01643 27 O 0.27876 -0.00919 0.10157 28 O 0.00257 0.00117 -0.32352 29 O 0.00679 -0.00046 0.41788 30 O -0.45096 -0.00107 -0.66422 31 O 0.45347 -0.00307 -0.66265 32 O -0.00022 -0.02576 0.00486 33 O -0.00819 0.02753 0.43669 34 O -0.02996 0.00203 -0.02185 35 O 0.03092 0.00419 -0.01477 36 O 0.02566 -0.07159 -0.08469 37 O -0.00559 0.11998 -0.15955 38 O -0.02856 -0.00378 0.00557 39 O 0.01002 -0.04833 0.04838 40 O 0.09175 0.05459 0.06482 41 O 0.37567 0.58793 0.02629 42 O 0.29567 0.15210 -0.04051 43 O -0.00379 0.00443 1.41956 44 O 0.00334 -0.00275 1.41303 45 O 0.00258 -0.00305 1.40621 46 Ru 0.00030 -0.00347 1.63839 47 Ru 0.00757 0.00303 -2.41075 48 Ru 0.02050 0.13034 0.11540 49 Ru -0.01254 0.00345 -0.25952 50 Ru -0.02736 0.00137 -0.01568 51 Ru 0.03238 0.01623 0.01982 52 Ru 0.12204 -0.20972 -0.02893 53 Ru 0.03161 -0.03421 0.03779 54 Ru -0.00095 0.00214 1.63720 55 Ru -0.01238 0.00692 -2.35831 56 Ru 0.00381 -0.11392 0.13921 57 Ru 0.00163 0.02854 -0.26586 58 Ru 0.00154 0.03045 0.01697 59 Ru -0.03351 0.04198 0.08052 60 Ru -0.23271 -0.03613 -0.01119 61 Ru -0.17360 -0.06951 -0.13590 62 Ru -0.00055 0.00156 1.63905 63 Ru -0.00290 -0.00958 -2.35980 64 Ru -0.00483 0.01814 0.20541 65 Ru -0.00398 -0.03604 -0.27672 66 Ru 0.03298 -0.03879 0.02528 67 Ru -0.00002 -0.03470 0.01581 68 Ru 0.14281 0.02136 0.01911 69 O -0.26470 0.31490 -0.07883 70 O 0.05239 -0.15300 -0.11082 71 O -0.08933 -0.23455 -0.01402 72 Ti -0.27790 -0.16489 -0.13108 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202162 0.027051 20.165463 ( 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 -0.007448 -0.049484 23.404091 ( 0.0000, 0.0000, 0.0000) 9 O 3.190982 -0.032976 22.757323 ( 0.0000, 0.0000, 0.0000) 10 O 1.247148 1.554133 21.461696 ( 0.0000, 0.0000, 0.0000) 11 O 5.154974 1.560166 21.452284 ( 0.0000, 0.0000, 0.0000) 12 O -0.025813 0.015717 25.840416 ( 0.0000, 0.0000, 0.0000) 13 O 4.404617 1.534819 24.559342 ( 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 3.198841 3.083179 20.171772 ( 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 0.017953 3.172984 23.402650 ( 0.0000, 0.0000, 0.0000) 23 O 3.184132 3.154930 22.760848 ( 0.0000, 0.0000, 0.0000) 24 O 1.250266 4.672142 21.412920 ( 0.0000, 0.0000, 0.0000) 25 O 5.155969 4.670303 21.409282 ( 0.0000, 0.0000, 0.0000) 26 O 0.055325 3.100574 25.858886 ( 0.0000, 0.0000, 0.0000) 27 O 4.225279 4.736206 24.752307 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198452 6.216945 20.162011 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.055007 6.182068 23.422444 ( 0.0000, 0.0000, 0.0000) 37 O 3.185697 6.215317 22.626664 ( 0.0000, 0.0000, 0.0000) 38 O 1.244514 7.774464 21.412646 ( 0.0000, 0.0000, 0.0000) 39 O 5.150789 7.767537 21.415356 ( 0.0000, 0.0000, 0.0000) 40 O 0.103229 6.169391 25.811386 ( 0.0000, 0.0000, 0.0000) 41 O 4.448283 7.702677 24.752209 ( 0.0000, 0.0000, 0.0000) 42 O 1.943910 7.693368 24.761628 ( 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 -0.000578 0.000844 21.441264 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197065 1.555798 21.472332 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.148909 -0.002640 24.837637 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.031979 1.546965 24.686986 ( 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 0.006529 3.116001 21.446432 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199057 4.617444 21.399328 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.156178 3.073742 24.876688 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.017919 4.622567 24.792937 ( 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 0.005979 6.217837 21.445188 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196638 7.815805 21.389775 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.019807 7.779534 24.745433 ( 0.0000, 0.0000, 0.0000) 69 O 3.063593 3.184150 26.563703 ( 0.0000, 0.0000, 0.0000) 70 O 3.182910 0.045094 26.544845 ( 0.0000, 0.0000, 0.0000) 71 O 1.946894 1.551453 24.623583 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.294696 6.333780 24.430475 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:17:12 -1.97 +inf -523.262246 3 1 iter: 2 16:18:10 -2.05 -2.47 -545.803361 3 1 iter: 3 16:19:08 -2.28 -1.45 -523.191921 4 1 iter: 4 16:20:07 -3.06 -2.50 -523.066265 3 1 iter: 5 16:21:05 -3.90 -2.88 -523.034027 3 1 iter: 6 16:22:02 -4.27 -3.15 -523.025854 2 1 iter: 7 16:22:54 -4.43 -3.23 -523.019322 2 1 iter: 8 16:23:51 -4.36 -3.12 -523.058600 3 1 iter: 9 16:24:49 -4.96 -2.90 -523.032182 3 1 iter: 10 16:25:48 -5.07 -3.07 -523.029309 3 1 iter: 11 16:26:46 -4.92 -3.23 -523.025152 3 1 iter: 12 16:27:45 -4.83 -3.29 -523.026000 2 1 iter: 13 16:28:44 -4.93 -3.27 -523.016040 2 1 iter: 14 16:29:42 -5.53 -3.66 -523.017141 2 1 iter: 15 16:30:41 -5.48 -3.86 -523.016282 2 1 iter: 16 16:31:39 -6.00 -3.95 -523.016310 2 1 iter: 17 16:32:37 -6.25 -3.75 -523.016483 2 1 iter: 18 16:33:36 -6.35 -3.93 -523.018298 2 1 iter: 19 16:34:34 -6.64 -4.04 -523.016841 2 1 iter: 20 16:35:33 -6.32 -4.06 -523.017225 2 1 iter: 21 16:36:32 -6.29 -4.18 -523.018499 2 1 iter: 22 16:37:30 -6.64 -3.89 -523.017564 2 1 iter: 23 16:38:28 -6.95 -4.41 -523.017114 2 1 iter: 24 16:39:26 -7.22 -4.42 -523.017482 2 1 iter: 25 16:40:25 -7.20 -4.53 -523.017292 2 1 iter: 26 16:41:23 -7.50 -4.51 -523.017053 2 1 Converged after 26 iterations. Dipole moment: (-69.509423, -47.674519, -0.236234) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +404.400815 Potential: -566.585572 External: +0.000000 XC: -382.955635 Entropy (-ST): -1.833711 Local: +23.040194 -------------------------- Free energy: -523.933909 Extrapolated: -523.017053 Dipole-layer corrected work functions: 5.683580, 6.400293 eV Fermi level: -6.04194 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.12424 0.46326 0 336 -6.08754 0.40805 0 337 -6.02371 0.30304 0 338 -5.96206 0.20686 1 335 -6.11533 0.45045 1 336 -6.06626 0.37367 1 337 -6.04834 0.34401 1 338 -6.01572 0.28989 No gap Forces in eV/Ang: 0 O 0.00161 0.00195 -0.33335 1 O -0.00773 -0.02061 0.52008 2 O -0.45389 -0.00123 -0.66176 3 O 0.45123 0.00197 -0.66093 4 O -0.01074 0.00225 0.03358 5 O 0.00525 0.06308 0.54265 6 O 0.00721 0.00938 -0.07337 7 O -0.00300 0.00038 -0.05759 8 O 0.04335 -0.02089 -0.04249 9 O -0.06609 -0.05193 -0.01922 10 O -0.01452 0.00609 0.00430 11 O -0.01746 0.03065 0.06710 12 O 0.02097 -0.04928 0.00754 13 O -0.20411 0.21327 0.13431 14 O 0.00064 0.00197 -0.33630 15 O -0.00009 0.01306 0.52555 16 O -0.44811 0.00270 -0.66178 17 O 0.45382 0.00116 -0.66238 18 O -0.00763 0.02053 0.04057 19 O 0.01457 -0.05648 0.53798 20 O -0.03129 -0.00940 -0.01066 21 O 0.02848 -0.01209 -0.01698 22 O -0.03560 -0.04155 -0.02733 23 O -0.02432 -0.03422 -0.03301 24 O 0.01821 -0.03242 -0.04399 25 O -0.02145 -0.00002 0.03979 26 O 0.00771 -0.11220 -0.07650 27 O 0.29845 0.07443 0.07483 28 O 0.00228 0.00158 -0.32352 29 O 0.00724 -0.00063 0.42317 30 O -0.45100 -0.00076 -0.66467 31 O 0.45333 -0.00308 -0.66302 32 O -0.00059 -0.02390 -0.01393 33 O -0.01191 0.02992 0.43501 34 O -0.03070 0.00169 -0.02083 35 O 0.03211 0.00447 -0.01478 36 O -0.03819 -0.03642 -0.05881 37 O 0.03127 0.10423 0.10140 38 O -0.02617 -0.00849 0.00651 39 O 0.01580 -0.04643 0.03544 40 O 0.08905 0.06869 0.07568 41 O -0.10060 0.14556 -0.10545 42 O 0.41091 0.03560 -0.09007 43 O -0.00368 0.00467 1.42139 44 O 0.00327 -0.00338 1.41471 45 O 0.00273 -0.00236 1.40712 46 Ru 0.00020 -0.00334 1.63859 47 Ru 0.00765 0.00323 -2.41098 48 Ru 0.01865 0.13492 0.13236 49 Ru -0.01084 0.00785 -0.26051 50 Ru -0.01053 -0.01564 0.00606 51 Ru 0.01119 -0.02803 0.01372 52 Ru 0.33126 -0.08434 -0.03373 53 Ru -0.10425 0.00727 0.04419 54 Ru -0.00112 0.00190 1.63665 55 Ru -0.01312 0.00852 -2.36187 56 Ru 0.00402 -0.11531 0.15379 57 Ru 0.00186 0.02994 -0.26250 58 Ru 0.00253 -0.00550 -0.00409 59 Ru 0.00039 -0.03833 -0.02612 60 Ru -0.18436 0.05660 -0.00298 61 Ru -0.13952 -0.08303 -0.06875 62 Ru -0.00068 0.00157 1.63796 63 Ru -0.00320 -0.01111 -2.36056 64 Ru -0.00499 0.01614 0.20698 65 Ru -0.00399 -0.04458 -0.27756 66 Ru 0.00210 -0.01686 -0.01804 67 Ru -0.00048 0.06622 -0.04683 68 Ru 0.04475 0.07663 0.02769 69 O -0.28204 0.25785 -0.13930 70 O 0.05421 -0.11398 -0.00237 71 O -0.13610 -0.28787 0.00315 72 Ti 0.02268 0.01324 -0.15050 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202062 0.026726 20.166734 ( 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 -0.005003 -0.051050 23.403049 ( 0.0000, 0.0000, 0.0000) 9 O 3.186386 -0.037553 22.758829 ( 0.0000, 0.0000, 0.0000) 10 O 1.245898 1.554127 21.461207 ( 0.0000, 0.0000, 0.0000) 11 O 5.153269 1.562016 21.455730 ( 0.0000, 0.0000, 0.0000) 12 O -0.028583 0.013084 25.842557 ( 0.0000, 0.0000, 0.0000) 13 O 4.391591 1.541130 24.555873 ( 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 3.198528 3.083671 20.172868 ( 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 0.021832 3.175337 23.402712 ( 0.0000, 0.0000, 0.0000) 23 O 3.180761 3.155274 22.761609 ( 0.0000, 0.0000, 0.0000) 24 O 1.250973 4.671154 21.409667 ( 0.0000, 0.0000, 0.0000) 25 O 5.155385 4.670957 21.410526 ( 0.0000, 0.0000, 0.0000) 26 O 0.065136 3.093897 25.856872 ( 0.0000, 0.0000, 0.0000) 27 O 4.216457 4.738413 24.756431 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198364 6.215649 20.162323 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.063570 6.172981 23.420377 ( 0.0000, 0.0000, 0.0000) 37 O 3.182900 6.219517 22.621833 ( 0.0000, 0.0000, 0.0000) 38 O 1.242804 7.774650 21.411919 ( 0.0000, 0.0000, 0.0000) 39 O 5.150539 7.764573 21.418255 ( 0.0000, 0.0000, 0.0000) 40 O 0.120862 6.165295 25.808454 ( 0.0000, 0.0000, 0.0000) 41 O 4.464838 7.720480 24.751660 ( 0.0000, 0.0000, 0.0000) 42 O 1.952560 7.697135 24.761980 ( 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 -0.002186 0.000803 21.439834 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197064 1.556187 21.472776 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.151881 -0.008732 24.833340 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.033674 1.542776 24.687017 ( 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 0.006614 3.117392 21.447036 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197541 4.618690 21.402542 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.143891 3.067384 24.877019 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.013410 4.618257 24.791321 ( 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 0.007454 6.216027 21.445831 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195809 7.814440 21.389737 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.029016 7.780097 24.744009 ( 0.0000, 0.0000, 0.0000) 69 O 3.038329 3.215023 26.560779 ( 0.0000, 0.0000, 0.0000) 70 O 3.186077 0.034184 26.539911 ( 0.0000, 0.0000, 0.0000) 71 O 1.942281 1.539354 24.625128 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.300999 6.343124 24.428539 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:43:35 -2.03 +inf -523.718923 3 1 iter: 2 16:44:33 -1.65 -2.21 -583.439256 37 1 iter: 3 16:45:32 -1.88 -1.29 -523.130423 36 1 iter: 4 16:46:31 -2.67 -2.61 -523.097007 3 1 iter: 5 16:47:29 -3.34 -2.75 -523.053555 3 1 iter: 6 16:48:28 -3.81 -3.02 -523.049397 3 1 iter: 7 16:49:26 -4.02 -3.15 -523.045641 2 1 iter: 8 16:50:25 -4.34 -3.34 -523.049043 3 1 iter: 9 16:51:23 -4.90 -3.39 -523.046836 3 1 iter: 10 16:52:21 -4.63 -3.00 -523.054092 3 1 iter: 11 16:53:20 -4.72 -3.27 -523.045680 3 1 iter: 12 16:54:18 -5.12 -3.54 -523.045113 3 1 iter: 13 16:55:15 -5.29 -3.77 -523.042258 3 1 iter: 14 16:56:08 -5.66 -3.80 -523.046102 3 1 iter: 15 16:57:06 -5.85 -3.70 -523.043693 2 1 iter: 16 16:58:04 -6.22 -4.06 -523.045258 2 1 iter: 17 16:59:03 -6.48 -3.91 -523.044315 2 1 iter: 18 17:00:02 -6.54 -4.08 -523.043807 2 1 iter: 19 17:01:00 -6.54 -4.00 -523.043222 2 1 iter: 20 17:01:59 -6.82 -4.14 -523.044302 2 1 iter: 21 17:02:57 -6.70 -4.33 -523.043642 2 1 iter: 22 17:03:56 -6.48 -4.30 -523.044011 2 1 iter: 23 17:04:54 -6.87 -4.60 -523.044114 2 1 iter: 24 17:05:53 -7.25 -4.70 -523.043851 2 1 iter: 25 17:06:52 -7.54 -4.52 -523.044031 2 1 Converged after 25 iterations. Dipole moment: (-70.814930, -45.829724, -0.237921) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +404.827556 Potential: -566.915271 External: +0.000000 XC: -383.080974 Entropy (-ST): -1.826754 Local: +23.038036 -------------------------- Free energy: -523.957408 Extrapolated: -523.044031 Dipole-layer corrected work functions: 5.682951, 6.404783 eV Fermi level: -6.04387 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.12584 0.46278 0 336 -6.09032 0.40939 0 337 -6.02938 0.30922 0 338 -5.96271 0.20504 1 335 -6.11813 0.45172 1 336 -6.06779 0.37302 1 337 -6.05097 0.34516 1 338 -6.01824 0.29085 No gap Forces in eV/Ang: 0 O 0.00190 0.00311 -0.33340 1 O -0.00699 -0.02137 0.51957 2 O -0.45374 -0.00131 -0.66126 3 O 0.45097 0.00203 -0.66045 4 O -0.00481 0.01097 0.00743 5 O -0.00559 0.06652 0.54111 6 O 0.00619 0.00845 -0.07144 7 O -0.00210 -0.00043 -0.05672 8 O 0.04109 -0.00407 -0.05939 9 O -0.03205 -0.00505 -0.06123 10 O -0.01042 0.00633 0.00269 11 O -0.00652 0.00369 0.06384 12 O 0.06375 -0.01338 0.02188 13 O 0.02378 0.17469 0.17613 14 O 0.00100 0.00235 -0.33564 15 O 0.00003 0.01279 0.53070 16 O -0.44749 0.00260 -0.66109 17 O 0.45378 0.00115 -0.66153 18 O -0.00246 0.02431 0.05320 19 O 0.00680 -0.05588 0.54150 20 O -0.03057 -0.00966 -0.01059 21 O 0.02813 -0.01284 -0.01717 22 O -0.07396 -0.09397 -0.03607 23 O -0.01604 -0.01313 -0.03697 24 O 0.02278 -0.02553 -0.02940 25 O -0.03033 -0.00761 0.04530 26 O -0.07195 -0.08951 -0.11361 27 O 0.30216 0.11025 0.05103 28 O 0.00211 0.00124 -0.32253 29 O 0.00765 -0.00139 0.42704 30 O -0.45066 -0.00045 -0.66418 31 O 0.45282 -0.00300 -0.66247 32 O -0.00009 -0.01785 -0.03031 33 O -0.01479 0.03190 0.43408 34 O -0.03119 0.00188 -0.01776 35 O 0.03298 0.00476 -0.01269 36 O -0.06777 0.03879 -0.02508 37 O 0.05932 0.05949 0.25293 38 O -0.01685 -0.01541 0.00038 39 O 0.01703 -0.03066 0.01106 40 O 0.03129 0.08455 0.05120 41 O -0.33142 -0.19606 -0.20127 42 O 0.41075 -0.07649 -0.11612 43 O -0.00332 0.00545 1.42186 44 O 0.00317 -0.00413 1.41483 45 O 0.00284 -0.00221 1.40676 46 Ru 0.00016 -0.00296 1.63932 47 Ru 0.00751 0.00352 -2.40679 48 Ru 0.01605 0.13916 0.14417 49 Ru -0.00984 0.01051 -0.26102 50 Ru 0.00130 -0.02072 0.02793 51 Ru -0.02006 -0.05779 0.01354 52 Ru 0.36958 0.06049 -0.00670 53 Ru -0.18948 0.01863 0.03163 54 Ru -0.00126 0.00175 1.63720 55 Ru -0.01360 0.00958 -2.35946 56 Ru 0.00378 -0.11435 0.16705 57 Ru 0.00201 0.03077 -0.25973 58 Ru 0.00232 -0.03693 -0.01635 59 Ru 0.02674 -0.07381 -0.08543 60 Ru -0.15651 0.12454 0.00771 61 Ru -0.13078 -0.05395 0.00144 62 Ru -0.00080 0.00126 1.63806 63 Ru -0.00371 -0.01198 -2.35565 64 Ru -0.00552 0.01364 0.20960 65 Ru -0.00446 -0.05051 -0.27786 66 Ru -0.02256 -0.00497 -0.03964 67 Ru -0.00694 0.12041 -0.07810 68 Ru 0.03759 0.05021 0.02560 69 O -0.28177 0.19496 -0.18771 70 O 0.07228 -0.06942 0.04640 71 O -0.12223 -0.21848 0.02722 72 Ti 0.20232 0.05993 -0.12190 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201786 0.026726 20.167837 ( 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 -0.002617 -0.052305 23.401076 ( 0.0000, 0.0000, 0.0000) 9 O 3.182510 -0.040912 22.758668 ( 0.0000, 0.0000, 0.0000) 10 O 1.244913 1.554239 21.460992 ( 0.0000, 0.0000, 0.0000) 11 O 5.151864 1.563360 21.459406 ( 0.0000, 0.0000, 0.0000) 12 O -0.029076 0.010768 25.844272 ( 0.0000, 0.0000, 0.0000) 13 O 4.381892 1.550138 24.557926 ( 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 3.198233 3.084414 20.174524 ( 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 0.022686 3.175000 23.401905 ( 0.0000, 0.0000, 0.0000) 23 O 3.178305 3.154587 22.761135 ( 0.0000, 0.0000, 0.0000) 24 O 1.251939 4.669858 21.406713 ( 0.0000, 0.0000, 0.0000) 25 O 5.154373 4.671242 21.412302 ( 0.0000, 0.0000, 0.0000) 26 O 0.069533 3.086782 25.853543 ( 0.0000, 0.0000, 0.0000) 27 O 4.220366 4.741348 24.760933 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198321 6.214344 20.162037 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.067228 6.167716 23.418146 ( 0.0000, 0.0000, 0.0000) 37 O 3.182450 6.224053 22.621131 ( 0.0000, 0.0000, 0.0000) 38 O 1.241295 7.774410 21.411490 ( 0.0000, 0.0000, 0.0000) 39 O 5.150757 7.761875 21.420514 ( 0.0000, 0.0000, 0.0000) 40 O 0.132379 6.164826 25.807853 ( 0.0000, 0.0000, 0.0000) 41 O 4.472045 7.732418 24.748045 ( 0.0000, 0.0000, 0.0000) 42 O 1.967098 7.699740 24.759648 ( 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 -0.003278 0.000470 21.439430 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196933 1.555584 21.473490 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.161077 -0.012852 24.830812 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.037686 1.540183 24.687865 ( 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 0.006710 3.117772 21.447247 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196873 4.618724 21.403684 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.131631 3.065858 24.876551 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.006132 4.615004 24.789242 ( 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 0.008198 6.214472 21.445815 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195161 7.815337 21.388530 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.036854 7.780934 24.743890 ( 0.0000, 0.0000, 0.0000) 69 O 3.015864 3.239132 26.555302 ( 0.0000, 0.0000, 0.0000) 70 O 3.189855 0.025148 26.536680 ( 0.0000, 0.0000, 0.0000) 71 O 1.936828 1.526247 24.626499 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.306359 6.347552 24.425147 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:09:04 -2.16 +inf -523.162943 3 1 iter: 2 17:10:02 -2.51 -2.73 -528.998206 3 1 iter: 3 17:11:01 -2.74 -1.68 -523.324052 3 1 iter: 4 17:11:59 -3.52 -2.42 -523.124310 3 1 iter: 5 17:12:58 -4.31 -2.90 -523.088832 3 1 iter: 6 17:13:56 -4.67 -3.19 -523.075569 3 1 iter: 7 17:14:55 -4.94 -3.33 -523.074212 3 1 iter: 8 17:15:53 -5.11 -3.35 -523.073332 3 1 iter: 9 17:16:52 -5.24 -3.49 -523.076259 3 1 iter: 10 17:17:50 -5.27 -3.46 -523.074075 3 1 iter: 11 17:18:49 -4.86 -3.46 -523.085568 3 1 iter: 12 17:19:47 -4.71 -2.83 -523.077633 3 1 iter: 13 17:20:45 -5.33 -3.42 -523.073958 2 1 iter: 14 17:21:44 -5.61 -3.66 -523.070787 2 1 iter: 15 17:22:41 -6.17 -4.04 -523.071463 2 1 iter: 16 17:23:34 -6.48 -4.00 -523.071818 2 1 iter: 17 17:24:30 -6.59 -4.05 -523.071415 2 1 iter: 18 17:25:28 -6.46 -4.31 -523.072054 2 1 iter: 19 17:26:27 -6.62 -4.24 -523.071769 2 1 iter: 20 17:27:25 -6.75 -4.30 -523.070592 2 1 iter: 21 17:28:24 -6.98 -4.15 -523.071471 2 1 iter: 22 17:29:22 -7.33 -4.47 -523.071673 2 1 iter: 23 17:30:21 -7.40 -4.39 -523.071344 2 1 Converged after 23 iterations. Dipole moment: (-71.230014, -44.338354, -0.237754) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +405.177252 Potential: -567.165785 External: +0.000000 XC: -383.202082 Entropy (-ST): -1.822413 Local: +23.030477 -------------------------- Free energy: -523.982551 Extrapolated: -523.071344 Dipole-layer corrected work functions: 5.683304, 6.404630 eV Fermi level: -6.04397 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.12390 0.45989 0 336 -6.09306 0.41355 0 337 -6.03107 0.31187 0 338 -5.96150 0.20318 1 335 -6.11850 0.45211 1 336 -6.06815 0.37345 1 337 -6.05138 0.34569 1 338 -6.01829 0.29078 No gap Forces in eV/Ang: 0 O 0.00217 0.00353 -0.33417 1 O -0.00608 -0.02207 0.51851 2 O -0.45426 -0.00137 -0.66194 3 O 0.45137 0.00204 -0.66119 4 O 0.00142 0.02137 -0.02760 5 O -0.01520 0.06861 0.54363 6 O 0.00507 0.00802 -0.06985 7 O -0.00117 0.00005 -0.05600 8 O 0.03226 0.00318 -0.05345 9 O 0.01154 0.02965 -0.07031 10 O -0.00941 0.00166 -0.00402 11 O -0.00400 -0.03622 0.04979 12 O 0.08018 0.00315 0.03744 13 O 0.15479 0.11606 0.18656 14 O 0.00113 0.00269 -0.33651 15 O 0.00009 0.01256 0.53362 16 O -0.44787 0.00268 -0.66185 17 O 0.45447 0.00126 -0.66215 18 O 0.00441 0.01027 0.04953 19 O -0.00010 -0.05563 0.54318 20 O -0.03088 -0.01032 -0.01203 21 O 0.02842 -0.01390 -0.01888 22 O -0.08982 -0.10948 -0.02391 23 O -0.02058 0.01407 -0.02352 24 O 0.02306 -0.01829 -0.02535 25 O -0.02522 -0.01313 0.04385 26 O -0.11954 -0.04535 -0.08900 27 O 0.24744 0.08800 0.02639 28 O 0.00198 0.00089 -0.32344 29 O 0.00794 -0.00234 0.42629 30 O -0.45109 -0.00042 -0.66498 31 O 0.45318 -0.00298 -0.66325 32 O 0.00199 -0.00623 -0.02973 33 O -0.01746 0.03069 0.42892 34 O -0.03175 0.00261 -0.01639 35 O 0.03378 0.00499 -0.01224 36 O -0.07006 0.09852 0.01148 37 O 0.05270 0.01422 0.23436 38 O -0.00675 -0.01963 -0.01294 39 O 0.00605 -0.01220 -0.00419 40 O 0.01228 0.06835 0.01333 41 O -0.27895 -0.34826 -0.21961 42 O 0.19879 -0.15289 -0.07619 43 O -0.00274 0.00600 1.42205 44 O 0.00300 -0.00474 1.41480 45 O 0.00289 -0.00227 1.40646 46 Ru 0.00018 -0.00305 1.63900 47 Ru 0.00725 0.00340 -2.40837 48 Ru 0.01348 0.14223 0.14283 49 Ru -0.00939 0.01056 -0.26486 50 Ru 0.01358 -0.02024 0.04099 51 Ru -0.04597 -0.06039 0.00814 52 Ru 0.24272 0.20270 0.00993 53 Ru -0.19386 0.00003 -0.00618 54 Ru -0.00133 0.00187 1.63708 55 Ru -0.01359 0.01037 -2.36125 56 Ru 0.00341 -0.11130 0.17623 57 Ru 0.00227 0.03121 -0.26207 58 Ru -0.00014 -0.05293 -0.02084 59 Ru 0.04017 -0.05439 -0.10095 60 Ru -0.09723 0.13432 -0.05077 61 Ru -0.13022 0.00435 0.05404 62 Ru -0.00087 0.00114 1.63768 63 Ru -0.00448 -0.01201 -2.35628 64 Ru -0.00607 0.01124 0.20765 65 Ru -0.00523 -0.05210 -0.28135 66 Ru -0.03826 0.00251 -0.04370 67 Ru -0.01407 0.10355 -0.06847 68 Ru 0.05537 0.00660 0.00350 69 O -0.27816 0.21389 -0.14436 70 O 0.07206 -0.03670 0.08302 71 O -0.05983 -0.06680 0.04554 72 Ti 0.30229 0.03345 -0.06325 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201533 0.027094 20.168384 ( 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 0.000245 -0.053577 23.398339 ( 0.0000, 0.0000, 0.0000) 9 O 3.178893 -0.043854 22.757544 ( 0.0000, 0.0000, 0.0000) 10 O 1.243761 1.554337 21.460671 ( 0.0000, 0.0000, 0.0000) 11 O 5.150311 1.563977 21.463847 ( 0.0000, 0.0000, 0.0000) 12 O -0.028399 0.008380 25.846654 ( 0.0000, 0.0000, 0.0000) 13 O 4.374171 1.561023 24.562854 ( 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 3.198026 3.085192 20.176866 ( 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 0.022209 3.173083 23.400829 ( 0.0000, 0.0000, 0.0000) 23 O 3.175408 3.154134 22.760375 ( 0.0000, 0.0000, 0.0000) 24 O 1.253273 4.668263 21.403237 ( 0.0000, 0.0000, 0.0000) 25 O 5.153025 4.671323 21.414757 ( 0.0000, 0.0000, 0.0000) 26 O 0.072073 3.078895 25.849178 ( 0.0000, 0.0000, 0.0000) 27 O 4.228222 4.745242 24.765981 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198325 6.212967 20.161385 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.069964 6.163961 23.416135 ( 0.0000, 0.0000, 0.0000) 37 O 3.182638 6.228819 22.622712 ( 0.0000, 0.0000, 0.0000) 38 O 1.239684 7.773852 21.410773 ( 0.0000, 0.0000, 0.0000) 39 O 5.150980 7.758988 21.422765 ( 0.0000, 0.0000, 0.0000) 40 O 0.144325 6.165264 25.807266 ( 0.0000, 0.0000, 0.0000) 41 O 4.477157 7.740307 24.741375 ( 0.0000, 0.0000, 0.0000) 42 O 1.983360 7.700183 24.756509 ( 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 -0.004155 -0.000129 21.439648 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196057 1.554216 21.474335 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.172902 -0.013687 24.828567 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.044253 1.537276 24.688415 ( 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 0.006789 3.117396 21.447191 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196757 4.618367 21.403602 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.117740 3.066149 24.874540 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003627 4.612225 24.787912 ( 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 0.008398 6.212876 21.445268 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194250 7.817342 21.386542 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.046132 7.781500 24.743710 ( 0.0000, 0.0000, 0.0000) 69 O 2.988574 3.267502 26.548200 ( 0.0000, 0.0000, 0.0000) 70 O 3.194802 0.015321 26.534455 ( 0.0000, 0.0000, 0.0000) 71 O 1.930799 1.512668 24.628615 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.315924 6.351652 24.421095 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:32:33 -2.04 +inf -523.334472 3 1 iter: 2 17:33:31 -2.05 -2.45 -547.461119 3 1 iter: 3 17:34:30 -2.28 -1.44 -523.184778 4 1 iter: 4 17:35:28 -3.04 -2.65 -523.137810 3 1 iter: 5 17:36:27 -3.81 -2.93 -523.113915 3 1 iter: 6 17:37:25 -4.38 -3.14 -523.100404 2 1 iter: 7 17:38:23 -4.64 -3.30 -523.097851 2 1 iter: 8 17:39:22 -4.69 -3.33 -523.105376 2 1 iter: 9 17:40:20 -4.97 -3.28 -523.097925 2 1 iter: 10 17:41:19 -4.93 -3.58 -523.109257 3 1 iter: 11 17:42:17 -4.98 -3.14 -523.099319 3 1 iter: 12 17:43:15 -5.20 -3.59 -523.094017 3 1 iter: 13 17:44:14 -5.52 -3.64 -523.096055 3 1 iter: 14 17:45:12 -5.98 -3.97 -523.096278 2 1 iter: 15 17:46:11 -6.25 -4.07 -523.096225 2 1 iter: 16 17:47:09 -6.28 -4.15 -523.098075 2 1 iter: 17 17:48:07 -6.46 -3.87 -523.095820 2 1 iter: 18 17:49:05 -6.52 -3.85 -523.096411 2 1 iter: 19 17:50:03 -6.66 -4.16 -523.097001 2 1 iter: 20 17:51:01 -6.87 -4.36 -523.096457 2 1 iter: 21 17:51:59 -7.00 -4.51 -523.096618 2 1 iter: 22 17:52:52 -7.17 -4.71 -523.096737 2 1 iter: 23 17:53:48 -7.36 -4.74 -523.096102 2 1 iter: 24 17:54:46 -7.43 -4.29 -523.096542 2 1 Converged after 24 iterations. Dipole moment: (-71.350199, -42.986286, -0.238805) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +405.640424 Potential: -567.504095 External: +0.000000 XC: -383.357144 Entropy (-ST): -1.817850 Local: +23.033197 -------------------------- Free energy: -524.005468 Extrapolated: -523.096542 Dipole-layer corrected work functions: 5.682503, 6.407017 eV Fermi level: -6.04476 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.12174 0.45565 0 336 -6.09670 0.41801 0 337 -6.03308 0.31389 0 338 -5.96144 0.20198 1 335 -6.11955 0.45249 1 336 -6.06891 0.37339 1 337 -6.05275 0.34664 1 338 -6.01880 0.29031 No gap Forces in eV/Ang: 0 O 0.00226 0.00324 -0.33306 1 O -0.00529 -0.02292 0.51807 2 O -0.45371 -0.00147 -0.66089 3 O 0.45060 0.00198 -0.66018 4 O 0.00492 0.02931 -0.06856 5 O -0.02377 0.06988 0.54852 6 O 0.00432 0.00845 -0.06577 7 O -0.00056 0.00181 -0.05210 8 O 0.01695 0.01398 -0.02552 9 O 0.07451 0.07201 -0.05920 10 O -0.00224 -0.00749 -0.01153 11 O 0.00328 -0.08707 0.01860 12 O 0.09041 0.00601 0.04421 13 O 0.23757 0.01540 0.15097 14 O 0.00139 0.00302 -0.33583 15 O 0.00013 0.01244 0.53599 16 O -0.44718 0.00277 -0.66098 17 O 0.45410 0.00138 -0.66115 18 O 0.01208 -0.01157 0.02054 19 O -0.00632 -0.05718 0.54641 20 O -0.03139 -0.01151 -0.01071 21 O 0.02857 -0.01547 -0.01786 22 O -0.09987 -0.11997 -0.00063 23 O -0.01857 0.03534 -0.00749 24 O 0.01417 -0.01043 -0.01574 25 O -0.01040 -0.01958 0.02966 26 O -0.14522 0.03508 -0.05315 27 O 0.13752 -0.00067 -0.01015 28 O 0.00203 0.00041 -0.32289 29 O 0.00819 -0.00350 0.42537 30 O -0.45037 -0.00044 -0.66409 31 O 0.45239 -0.00296 -0.66232 32 O 0.00459 0.01267 -0.01785 33 O -0.02098 0.02859 0.42394 34 O -0.03205 0.00337 -0.01254 35 O 0.03435 0.00503 -0.00870 36 O -0.07536 0.15052 0.05397 37 O 0.03354 -0.05950 0.12566 38 O 0.00939 -0.02399 -0.02632 39 O -0.00900 0.01871 -0.02691 40 O -0.01467 0.00639 -0.01570 41 O -0.10170 -0.42234 -0.20871 42 O -0.04105 -0.20110 -0.04305 43 O -0.00218 0.00675 1.42539 44 O 0.00277 -0.00539 1.41808 45 O 0.00286 -0.00264 1.40919 46 Ru 0.00027 -0.00328 1.63972 47 Ru 0.00719 0.00278 -2.40290 48 Ru 0.01154 0.14655 0.13647 49 Ru -0.00947 0.00938 -0.26632 50 Ru 0.01672 -0.01908 0.03872 51 Ru -0.06005 -0.04463 0.00038 52 Ru 0.06088 0.26128 0.03270 53 Ru -0.14122 -0.03205 -0.03271 54 Ru -0.00142 0.00197 1.63840 55 Ru -0.01358 0.01141 -2.35458 56 Ru 0.00303 -0.10820 0.18946 57 Ru 0.00289 0.03164 -0.26278 58 Ru -0.00519 -0.05482 -0.01805 59 Ru 0.03781 -0.00922 -0.08375 60 Ru -0.06338 0.15714 -0.07823 61 Ru -0.12843 0.05119 0.07974 62 Ru -0.00092 0.00118 1.63871 63 Ru -0.00513 -0.01160 -2.34982 64 Ru -0.00707 0.00867 0.20649 65 Ru -0.00584 -0.05119 -0.28249 66 Ru -0.04027 0.00120 -0.03478 67 Ru -0.01759 0.05310 -0.04050 68 Ru 0.07968 -0.03998 -0.01614 69 O -0.25031 0.13181 -0.10670 70 O 0.07486 -0.01215 0.10527 71 O 0.01276 0.07153 0.06087 72 Ti 0.29681 -0.03002 0.02989 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201349 0.027970 20.167455 ( 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 0.002405 -0.054118 23.395918 ( 0.0000, 0.0000, 0.0000) 9 O 3.178157 -0.044167 22.755391 ( 0.0000, 0.0000, 0.0000) 10 O 1.243062 1.554274 21.460341 ( 0.0000, 0.0000, 0.0000) 11 O 5.149421 1.562574 21.467132 ( 0.0000, 0.0000, 0.0000) 12 O -0.025625 0.006740 25.848787 ( 0.0000, 0.0000, 0.0000) 13 O 4.373301 1.569483 24.570630 ( 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 3.198109 3.085495 20.178809 ( 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 0.019075 3.168829 23.399915 ( 0.0000, 0.0000, 0.0000) 23 O 3.173450 3.154000 22.759306 ( 0.0000, 0.0000, 0.0000) 24 O 1.254449 4.666856 21.400694 ( 0.0000, 0.0000, 0.0000) 25 O 5.151889 4.670894 21.417050 ( 0.0000, 0.0000, 0.0000) 26 O 0.069435 3.074315 25.845130 ( 0.0000, 0.0000, 0.0000) 27 O 4.240546 4.747489 24.769311 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198436 6.212315 20.160548 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.068618 6.165417 23.415630 ( 0.0000, 0.0000, 0.0000) 37 O 3.184036 6.231049 22.626315 ( 0.0000, 0.0000, 0.0000) 38 O 1.238861 7.772898 21.409933 ( 0.0000, 0.0000, 0.0000) 39 O 5.151087 7.757532 21.423595 ( 0.0000, 0.0000, 0.0000) 40 O 0.149845 6.166743 25.807681 ( 0.0000, 0.0000, 0.0000) 41 O 4.477272 7.737677 24.732539 ( 0.0000, 0.0000, 0.0000) 42 O 1.995072 7.696877 24.752804 ( 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 -0.004317 -0.000969 21.440732 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194506 1.552364 21.474985 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183532 -0.009615 24.828327 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.051331 1.535201 24.688551 ( 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 0.006733 3.115961 21.446768 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197497 4.617879 21.401682 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.107176 3.070849 24.871316 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.013622 4.611588 24.787863 ( 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 0.007682 6.211839 21.444185 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193433 7.819992 21.384327 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.053334 7.781332 24.743781 ( 0.0000, 0.0000, 0.0000) 69 O 2.966999 3.286093 26.540934 ( 0.0000, 0.0000, 0.0000) 70 O 3.199621 0.009055 26.535286 ( 0.0000, 0.0000, 0.0000) 71 O 1.926798 1.504463 24.630953 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.325838 6.351248 24.418353 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:56:58 -2.18 +inf -523.175982 3 1 iter: 2 17:57:57 -2.63 -2.66 -527.325499 4 1 iter: 3 17:58:55 -2.88 -1.81 -523.165096 3 1 iter: 4 17:59:54 -3.53 -2.67 -523.155137 3 1 iter: 5 18:00:52 -4.20 -2.96 -523.133452 3 1 iter: 6 18:01:51 -4.38 -3.11 -523.118320 3 1 iter: 7 18:02:49 -5.11 -3.26 -523.123688 2 1 iter: 8 18:03:48 -5.00 -3.37 -523.118765 2 1 iter: 9 18:04:46 -5.12 -3.62 -523.119434 3 1 iter: 10 18:05:45 -5.23 -3.56 -523.118334 3 1 iter: 11 18:06:43 -5.22 -3.63 -523.122990 3 1 iter: 12 18:07:41 -5.44 -3.62 -523.117337 3 1 iter: 13 18:08:39 -5.74 -3.57 -523.120408 2 1 iter: 14 18:09:37 -6.15 -3.82 -523.119122 2 1 iter: 15 18:10:36 -6.22 -4.17 -523.119159 2 1 iter: 16 18:11:34 -6.73 -4.20 -523.118950 2 1 iter: 17 18:12:33 -6.76 -4.16 -523.119274 2 1 iter: 18 18:13:32 -6.91 -4.22 -523.118508 2 1 iter: 19 18:14:30 -6.95 -4.20 -523.120245 2 1 iter: 20 18:15:29 -6.86 -3.97 -523.118977 2 1 iter: 21 18:16:28 -6.88 -4.56 -523.119113 2 1 iter: 22 18:17:26 -7.00 -4.77 -523.119030 2 1 iter: 23 18:18:25 -7.30 -4.63 -523.119110 2 1 iter: 24 18:19:23 -7.76 -4.65 -523.119014 2 1 Converged after 24 iterations. Dipole moment: (-70.894669, -42.553870, -0.238768) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +406.087719 Potential: -567.871192 External: +0.000000 XC: -383.473663 Entropy (-ST): -1.816491 Local: +23.046367 -------------------------- Free energy: -524.027259 Extrapolated: -523.119014 Dipole-layer corrected work functions: 5.683075, 6.407476 eV Fermi level: -6.04528 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11919 0.45121 0 336 -6.09936 0.42134 0 337 -6.03411 0.31475 0 338 -5.96239 0.20259 1 335 -6.11968 0.45193 1 336 -6.06952 0.37355 1 337 -6.05301 0.34621 1 338 -6.01840 0.28881 No gap Forces in eV/Ang: 0 O 0.00232 0.00200 -0.33266 1 O -0.00523 -0.02321 0.51833 2 O -0.45448 -0.00122 -0.66130 3 O 0.45111 0.00223 -0.66061 4 O 0.00342 0.02258 -0.07700 5 O -0.02901 0.06902 0.55337 6 O 0.00482 0.01004 -0.06497 7 O -0.00088 0.00502 -0.05100 8 O 0.00430 0.01777 0.01432 9 O 0.10400 0.08191 -0.01895 10 O -0.00188 -0.01553 -0.01849 11 O -0.00728 -0.10411 0.00543 12 O 0.08230 -0.02035 0.04406 13 O 0.17242 -0.00716 0.08043 14 O 0.00135 0.00303 -0.33689 15 O -0.00004 0.01294 0.53559 16 O -0.44785 0.00281 -0.66146 17 O 0.45489 0.00139 -0.66158 18 O 0.01616 -0.02808 -0.01204 19 O -0.01127 -0.06068 0.54760 20 O -0.03201 -0.01287 -0.01085 21 O 0.02869 -0.01697 -0.01888 22 O -0.09257 -0.08955 0.02206 23 O -0.02002 0.04798 0.00934 24 O -0.00428 -0.00837 -0.00950 25 O 0.01121 -0.01996 0.00916 26 O -0.14118 0.07056 -0.01945 27 O 0.08140 -0.05546 -0.01699 28 O 0.00206 -0.00004 -0.32415 29 O 0.00827 -0.00519 0.42255 30 O -0.45094 -0.00081 -0.66464 31 O 0.45295 -0.00321 -0.66283 32 O 0.00749 0.02746 -0.00430 33 O -0.02508 0.02361 0.41843 34 O -0.03130 0.00390 -0.01183 35 O 0.03397 0.00442 -0.00802 36 O -0.06517 0.12198 0.06246 37 O 0.00985 -0.09404 -0.04588 38 O 0.01507 -0.02514 -0.03425 39 O -0.02169 0.03722 -0.04289 40 O -0.01812 -0.03841 -0.02788 41 O 0.16610 -0.25035 -0.13634 42 O -0.13516 -0.16394 -0.00941 43 O -0.00201 0.00751 1.42306 44 O 0.00256 -0.00517 1.41556 45 O 0.00278 -0.00404 1.40608 46 Ru 0.00037 -0.00357 1.63903 47 Ru 0.00751 0.00241 -2.40649 48 Ru 0.01228 0.15057 0.11629 49 Ru -0.01055 0.00730 -0.26874 50 Ru 0.01011 -0.01772 0.01692 51 Ru -0.04360 -0.00603 -0.01304 52 Ru -0.15276 0.18018 0.06567 53 Ru -0.02906 -0.05331 -0.04051 54 Ru -0.00149 0.00258 1.63861 55 Ru -0.01339 0.01232 -2.35616 56 Ru 0.00376 -0.10698 0.19528 57 Ru 0.00347 0.03124 -0.26745 58 Ru -0.01190 -0.04085 -0.00580 59 Ru 0.01891 0.04250 -0.03450 60 Ru 0.00574 0.11075 -0.12206 61 Ru -0.12882 0.07322 0.06260 62 Ru -0.00088 0.00082 1.63876 63 Ru -0.00538 -0.01144 -2.35271 64 Ru -0.00781 0.00750 0.19864 65 Ru -0.00657 -0.04671 -0.28497 66 Ru -0.02857 0.00064 -0.01330 67 Ru -0.01065 -0.02813 0.00667 68 Ru 0.07538 -0.07660 -0.03510 69 O -0.29596 0.17601 -0.09403 70 O 0.09191 -0.02837 0.05942 71 O 0.08453 0.20684 0.07694 72 Ti 0.19717 -0.08538 0.10057 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201255 0.028788 20.166227 ( 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 0.004944 -0.054772 23.393856 ( 0.0000, 0.0000, 0.0000) 9 O 3.177338 -0.044843 22.753913 ( 0.0000, 0.0000, 0.0000) 10 O 1.242074 1.554051 21.459691 ( 0.0000, 0.0000, 0.0000) 11 O 5.148121 1.560885 21.470869 ( 0.0000, 0.0000, 0.0000) 12 O -0.023381 0.004510 25.851729 ( 0.0000, 0.0000, 0.0000) 13 O 4.371171 1.577679 24.576155 ( 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 3.198274 3.085620 20.180595 ( 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 0.016893 3.165227 23.399486 ( 0.0000, 0.0000, 0.0000) 23 O 3.170575 3.154792 22.758890 ( 0.0000, 0.0000, 0.0000) 24 O 1.255527 4.665397 21.397641 ( 0.0000, 0.0000, 0.0000) 25 O 5.150931 4.670542 21.419323 ( 0.0000, 0.0000, 0.0000) 26 O 0.069042 3.069550 25.840894 ( 0.0000, 0.0000, 0.0000) 27 O 4.247076 4.749712 24.772857 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198575 6.211728 20.159875 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.069864 6.164961 23.415407 ( 0.0000, 0.0000, 0.0000) 37 O 3.184308 6.232858 22.627974 ( 0.0000, 0.0000, 0.0000) 38 O 1.237850 7.771935 21.408626 ( 0.0000, 0.0000, 0.0000) 39 O 5.150832 7.755908 21.424608 ( 0.0000, 0.0000, 0.0000) 40 O 0.159842 6.165996 25.806542 ( 0.0000, 0.0000, 0.0000) 41 O 4.483561 7.737118 24.723593 ( 0.0000, 0.0000, 0.0000) 42 O 2.005606 7.693070 24.749934 ( 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 -0.004840 -0.001870 21.441311 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192693 1.550882 21.475440 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190997 -0.005958 24.827534 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.058063 1.531683 24.688155 ( 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 0.006582 3.114735 21.446528 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197873 4.618134 21.400605 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.095364 3.073629 24.867741 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.023840 4.610368 24.788438 ( 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 0.007194 6.210541 21.443292 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192388 7.821511 21.382534 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.062560 7.780522 24.742878 ( 0.0000, 0.0000, 0.0000) 69 O 2.938355 3.312877 26.533055 ( 0.0000, 0.0000, 0.0000) 70 O 3.205503 0.000408 26.535089 ( 0.0000, 0.0000, 0.0000) 71 O 1.923187 1.496919 24.634296 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.338888 6.353975 24.416689 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:21:35 -2.13 +inf -523.251965 3 1 iter: 2 18:22:33 -2.34 -2.63 -534.323095 4 1 iter: 3 18:23:32 -2.60 -1.56 -523.176447 4 1 iter: 4 18:24:28 -3.30 -2.78 -523.155649 3 1 iter: 5 18:25:21 -4.00 -3.09 -523.149940 3 1 iter: 6 18:26:19 -4.63 -3.22 -523.138233 3 1 iter: 7 18:27:18 -4.95 -3.42 -523.136450 2 1 iter: 8 18:28:16 -4.89 -3.32 -523.148903 2 1 iter: 9 18:29:15 -5.21 -3.17 -523.136407 3 1 iter: 10 18:30:13 -5.16 -3.61 -523.143205 3 1 iter: 11 18:31:12 -5.24 -3.45 -523.139019 3 1 iter: 12 18:32:10 -5.37 -3.60 -523.136080 2 1 iter: 13 18:33:09 -5.81 -3.80 -523.136452 2 1 iter: 14 18:34:07 -6.23 -3.94 -523.138106 2 1 iter: 15 18:35:06 -6.49 -3.89 -523.136713 2 1 iter: 16 18:36:04 -6.49 -4.16 -523.137222 2 1 iter: 17 18:37:03 -6.82 -4.14 -523.137225 2 1 iter: 18 18:38:01 -6.88 -4.21 -523.136933 2 1 iter: 19 18:39:00 -6.91 -4.48 -523.137104 2 1 iter: 20 18:39:58 -7.17 -4.59 -523.137290 2 1 iter: 21 18:40:57 -7.39 -4.65 -523.136616 2 1 iter: 22 18:41:56 -7.52 -4.40 -523.137081 2 1 Converged after 22 iterations. Dipole moment: (-70.703704, -41.799051, -0.239408) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +406.551328 Potential: -568.242054 External: +0.000000 XC: -383.606915 Entropy (-ST): -1.813058 Local: +23.067089 -------------------------- Free energy: -524.043610 Extrapolated: -523.137081 Dipole-layer corrected work functions: 5.683583, 6.409927 eV Fermi level: -6.04676 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11858 0.44815 0 336 -6.10200 0.42313 0 337 -6.03708 0.31722 0 338 -5.96563 0.20509 1 335 -6.12124 0.45204 1 336 -6.07056 0.37283 1 337 -6.05422 0.34577 1 338 -6.01910 0.28754 No gap Forces in eV/Ang: 0 O 0.00236 0.00073 -0.33359 1 O -0.00534 -0.02375 0.51669 2 O -0.45523 -0.00147 -0.66208 3 O 0.45162 0.00201 -0.66142 4 O -0.00015 0.01255 -0.07247 5 O -0.03478 0.06840 0.55524 6 O 0.00524 0.01166 -0.06571 7 O -0.00113 0.00785 -0.05105 8 O -0.00214 0.02607 0.04587 9 O 0.12108 0.09157 0.00916 10 O -0.00129 -0.02314 -0.02248 11 O -0.00956 -0.10582 -0.01775 12 O 0.10031 -0.04764 0.04276 13 O 0.10873 -0.02646 0.04655 14 O 0.00145 0.00283 -0.33813 15 O -0.00024 0.01262 0.53388 16 O -0.44837 0.00287 -0.66238 17 O 0.45570 0.00149 -0.66245 18 O 0.01791 -0.03636 -0.04003 19 O -0.01737 -0.06552 0.54917 20 O -0.03226 -0.01405 -0.01098 21 O 0.02861 -0.01847 -0.01979 22 O -0.07973 -0.06535 0.03539 23 O -0.02087 0.04898 0.01808 24 O -0.02799 -0.00781 0.00554 25 O 0.03090 -0.02068 -0.00998 26 O -0.14580 0.08483 -0.00591 27 O 0.07115 -0.10236 -0.02323 28 O 0.00216 -0.00019 -0.32561 29 O 0.00841 -0.00588 0.41978 30 O -0.45144 -0.00067 -0.66551 31 O 0.45333 -0.00311 -0.66362 32 O 0.00862 0.03762 0.00526 33 O -0.03001 0.02005 0.41277 34 O -0.03052 0.00414 -0.01195 35 O 0.03357 0.00405 -0.00769 36 O -0.06382 0.10802 0.06125 37 O -0.00009 -0.12150 -0.15103 38 O 0.02280 -0.02639 -0.03348 39 O -0.02606 0.05628 -0.06002 40 O -0.03279 -0.06371 -0.03685 41 O 0.28023 -0.11767 -0.07106 42 O -0.21100 -0.11967 0.03186 43 O -0.00208 0.00828 1.42291 44 O 0.00235 -0.00582 1.41557 45 O 0.00278 -0.00450 1.40508 46 Ru 0.00047 -0.00390 1.63802 47 Ru 0.00795 0.00141 -2.41109 48 Ru 0.01289 0.15610 0.09750 49 Ru -0.01119 0.00638 -0.27101 50 Ru 0.00463 -0.01897 -0.00060 51 Ru -0.02664 0.02037 -0.02072 52 Ru -0.26286 0.09939 0.08184 53 Ru 0.06451 -0.06569 -0.03031 54 Ru -0.00159 0.00235 1.63817 55 Ru -0.01340 0.01372 -2.35836 56 Ru 0.00484 -0.10808 0.20217 57 Ru 0.00383 0.03107 -0.27078 58 Ru -0.01691 -0.03067 0.00512 59 Ru 0.00089 0.07310 -0.00075 60 Ru 0.03967 0.11185 -0.11180 61 Ru -0.10220 0.07791 0.03972 62 Ru -0.00090 0.00133 1.63812 63 Ru -0.00531 -0.01119 -2.35709 64 Ru -0.00860 0.00707 0.18919 65 Ru -0.00693 -0.04367 -0.28746 66 Ru -0.01607 0.00004 0.00109 67 Ru -0.00346 -0.07666 0.03731 68 Ru 0.07779 -0.09084 -0.03311 69 O -0.26611 0.18139 -0.09434 70 O 0.09460 -0.02860 0.01728 71 O 0.11919 0.29781 0.07939 72 Ti 0.12415 -0.12946 0.12885 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201154 0.029540 20.164655 ( 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 0.007313 -0.055121 23.392472 ( 0.0000, 0.0000, 0.0000) 9 O 3.177463 -0.044797 22.752794 ( 0.0000, 0.0000, 0.0000) 10 O 1.241119 1.553628 21.458888 ( 0.0000, 0.0000, 0.0000) 11 O 5.146850 1.558632 21.474060 ( 0.0000, 0.0000, 0.0000) 12 O -0.020444 0.001904 25.854815 ( 0.0000, 0.0000, 0.0000) 13 O 4.369568 1.584825 24.581197 ( 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 3.198561 3.085472 20.181819 ( 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 0.014552 3.161640 23.399438 ( 0.0000, 0.0000, 0.0000) 23 O 3.167669 3.155977 22.758735 ( 0.0000, 0.0000, 0.0000) 24 O 1.256140 4.663996 21.394963 ( 0.0000, 0.0000, 0.0000) 25 O 5.150392 4.670077 21.421235 ( 0.0000, 0.0000, 0.0000) 26 O 0.067906 3.065788 25.836850 ( 0.0000, 0.0000, 0.0000) 27 O 4.252745 4.750926 24.775887 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198762 6.211503 20.159328 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.070877 6.165049 23.415618 ( 0.0000, 0.0000, 0.0000) 37 O 3.184428 6.233467 22.628284 ( 0.0000, 0.0000, 0.0000) 38 O 1.237108 7.770859 21.407184 ( 0.0000, 0.0000, 0.0000) 39 O 5.150393 7.754907 21.425024 ( 0.0000, 0.0000, 0.0000) 40 O 0.169252 6.164527 25.805046 ( 0.0000, 0.0000, 0.0000) 41 O 4.491641 7.736290 24.715114 ( 0.0000, 0.0000, 0.0000) 42 O 2.013522 7.688807 24.747862 ( 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 -0.005362 -0.002877 21.441693 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190901 1.549763 21.475656 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195611 -0.002357 24.827264 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.063414 1.527840 24.687675 ( 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 0.006290 3.113438 21.446409 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198100 4.618948 21.399747 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.084768 3.076961 24.864116 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.033526 4.609520 24.789230 ( 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 0.006715 6.209343 21.442506 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191425 7.822198 21.381242 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.071728 7.779195 24.741785 ( 0.0000, 0.0000, 0.0000) 69 O 2.909786 3.339644 26.524849 ( 0.0000, 0.0000, 0.0000) 70 O 3.211650 -0.007931 26.534776 ( 0.0000, 0.0000, 0.0000) 71 O 1.920735 1.492476 24.638021 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.352055 6.356013 24.416020 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:44:08 -2.18 +inf -523.478732 2 1 iter: 2 18:45:06 -1.95 -2.36 -557.414851 3 1 iter: 3 18:46:05 -2.17 -1.39 -523.181622 4 1 iter: 4 18:47:03 -3.01 -2.88 -523.168137 3 1 iter: 5 18:48:02 -3.61 -3.19 -523.158866 3 1 iter: 6 18:49:00 -4.11 -3.15 -523.157481 3 1 iter: 7 18:49:58 -4.48 -3.39 -523.154185 2 1 iter: 8 18:50:56 -4.24 -3.44 -523.216872 3 1 iter: 9 18:51:52 -4.78 -2.75 -523.156341 2 1 iter: 10 18:52:46 -5.07 -3.58 -523.157062 2 1 iter: 11 18:53:45 -5.23 -3.65 -523.158895 3 1 iter: 12 18:54:43 -5.37 -3.34 -523.159616 3 1 iter: 13 18:55:41 -5.54 -3.49 -523.155289 3 1 iter: 14 18:56:40 -5.79 -3.88 -523.154801 2 1 iter: 15 18:57:38 -6.34 -4.17 -523.154873 2 1 iter: 16 18:58:37 -6.38 -4.14 -523.153755 2 1 iter: 17 18:59:35 -6.53 -3.88 -523.154738 2 1 iter: 18 19:00:33 -6.64 -4.32 -523.155254 2 1 iter: 19 19:01:32 -6.95 -4.20 -523.154443 2 1 iter: 20 19:02:30 -7.30 -4.39 -523.154711 2 1 iter: 21 19:03:28 -7.17 -4.50 -523.154895 2 1 iter: 22 19:04:26 -7.37 -4.55 -523.154438 2 1 iter: 23 19:05:24 -7.59 -4.34 -523.154761 2 1 Converged after 23 iterations. Dipole moment: (-70.532066, -41.095057, -0.239532) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +407.072513 Potential: -568.679356 External: +0.000000 XC: -383.727874 Entropy (-ST): -1.810115 Local: +23.085014 -------------------------- Free energy: -524.059818 Extrapolated: -523.154761 Dipole-layer corrected work functions: 5.683479, 6.410199 eV Fermi level: -6.04684 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11724 0.44605 0 336 -6.10195 0.42292 0 337 -6.03833 0.31916 0 338 -5.96785 0.20813 1 335 -6.12159 0.45242 1 336 -6.07003 0.37180 1 337 -6.05438 0.34590 1 338 -6.01865 0.28666 No gap Forces in eV/Ang: 0 O 0.00236 -0.00064 -0.33228 1 O -0.00578 -0.02435 0.51754 2 O -0.45435 -0.00145 -0.66158 3 O 0.45055 0.00207 -0.66096 4 O -0.00414 0.00186 -0.05776 5 O -0.04004 0.06716 0.55482 6 O 0.00583 0.01317 -0.06517 7 O -0.00150 0.01042 -0.05013 8 O 0.00172 0.03678 0.05881 9 O 0.12005 0.09080 0.02697 10 O -0.00326 -0.02722 -0.02813 11 O -0.01061 -0.08641 -0.03775 12 O 0.12122 -0.06746 0.03321 13 O 0.05362 -0.07179 0.02422 14 O 0.00127 0.00261 -0.33733 15 O -0.00056 0.01292 0.53473 16 O -0.44722 0.00285 -0.66185 17 O 0.45480 0.00154 -0.66193 18 O 0.01739 -0.03449 -0.05625 19 O -0.02425 -0.07127 0.55149 20 O -0.03257 -0.01503 -0.00883 21 O 0.02886 -0.01962 -0.01841 22 O -0.07328 -0.04647 0.03231 23 O -0.02444 0.05431 0.02868 24 O -0.04878 -0.00924 0.01268 25 O 0.03779 -0.01791 -0.01881 26 O -0.15432 0.09888 0.00284 27 O 0.10416 -0.14010 -0.02725 28 O 0.00217 -0.00058 -0.32514 29 O 0.00848 -0.00683 0.42072 30 O -0.45035 -0.00075 -0.66508 31 O 0.45210 -0.00325 -0.66305 32 O 0.00896 0.03909 0.00971 33 O -0.03474 0.01608 0.41067 34 O -0.02974 0.00418 -0.01055 35 O 0.03319 0.00353 -0.00588 36 O -0.06431 0.08737 0.04952 37 O -0.00208 -0.12799 -0.18983 38 O 0.02815 -0.02767 -0.02898 39 O -0.02466 0.06236 -0.06889 40 O -0.01096 -0.07675 -0.04125 41 O 0.35383 -0.03493 -0.05415 42 O -0.19815 -0.09164 0.04769 43 O -0.00233 0.00897 1.42141 44 O 0.00223 -0.00577 1.41394 45 O 0.00272 -0.00551 1.40258 46 Ru 0.00053 -0.00414 1.63738 47 Ru 0.00853 0.00108 -2.40792 48 Ru 0.01424 0.16147 0.08443 49 Ru -0.01145 0.00625 -0.26960 50 Ru 0.00001 -0.01676 -0.01621 51 Ru -0.00396 0.03949 -0.02727 52 Ru -0.31066 0.01869 0.06925 53 Ru 0.13603 -0.05648 -0.00714 54 Ru -0.00169 0.00254 1.63796 55 Ru -0.01351 0.01498 -2.35389 56 Ru 0.00667 -0.11005 0.20959 57 Ru 0.00401 0.03043 -0.27023 58 Ru -0.01928 -0.02316 0.01357 59 Ru -0.01452 0.07300 0.01528 60 Ru 0.09740 0.09630 -0.09180 61 Ru -0.06219 0.07203 0.01195 62 Ru -0.00091 0.00133 1.63770 63 Ru -0.00499 -0.01165 -2.35407 64 Ru -0.00896 0.00686 0.18303 65 Ru -0.00714 -0.04129 -0.28620 66 Ru -0.00720 0.00600 0.00928 67 Ru 0.00748 -0.09345 0.05925 68 Ru 0.04815 -0.08962 -0.03086 69 O -0.26987 0.17723 -0.12705 70 O 0.12186 -0.05087 0.00383 71 O 0.13245 0.30505 0.08091 72 Ti 0.09449 -0.11032 0.09567 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201028 0.030154 20.163251 ( 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 0.009704 -0.055354 23.391281 ( 0.0000, 0.0000, 0.0000) 9 O 3.177549 -0.044802 22.751946 ( 0.0000, 0.0000, 0.0000) 10 O 1.240138 1.553159 21.458012 ( 0.0000, 0.0000, 0.0000) 11 O 5.145574 1.556635 21.476979 ( 0.0000, 0.0000, 0.0000) 12 O -0.017424 -0.000867 25.857806 ( 0.0000, 0.0000, 0.0000) 13 O 4.367399 1.591167 24.585611 ( 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 3.198841 3.085338 20.182834 ( 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 0.012480 3.158429 23.399398 ( 0.0000, 0.0000, 0.0000) 23 O 3.164702 3.157296 22.758777 ( 0.0000, 0.0000, 0.0000) 24 O 1.256509 4.662623 21.392385 ( 0.0000, 0.0000, 0.0000) 25 O 5.149947 4.669666 21.423004 ( 0.0000, 0.0000, 0.0000) 26 O 0.066990 3.062263 25.832990 ( 0.0000, 0.0000, 0.0000) 27 O 4.257841 4.751709 24.778792 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198948 6.211298 20.158858 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.072185 6.164718 23.415742 ( 0.0000, 0.0000, 0.0000) 37 O 3.184396 6.233939 22.628076 ( 0.0000, 0.0000, 0.0000) 38 O 1.236426 7.769804 21.405783 ( 0.0000, 0.0000, 0.0000) 39 O 5.149947 7.753975 21.425363 ( 0.0000, 0.0000, 0.0000) 40 O 0.179179 6.162702 25.803325 ( 0.0000, 0.0000, 0.0000) 41 O 4.500775 7.736383 24.707009 ( 0.0000, 0.0000, 0.0000) 42 O 2.021117 7.684864 24.746133 ( 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 -0.005952 -0.003832 21.441855 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189352 1.548895 21.475782 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199320 0.000341 24.826747 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.067878 1.524045 24.687389 ( 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 0.005977 3.112273 21.446395 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198127 4.619784 21.399145 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.074924 3.079826 24.860838 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.042462 4.608570 24.789815 ( 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 0.006363 6.208217 21.441837 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190573 7.822615 21.380241 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.080561 7.777857 24.740643 ( 0.0000, 0.0000, 0.0000) 69 O 2.881304 3.366459 26.516494 ( 0.0000, 0.0000, 0.0000) 70 O 3.218002 -0.016509 26.534262 ( 0.0000, 0.0000, 0.0000) 71 O 1.918505 1.488244 24.641753 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.365046 6.358667 24.415117 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:07:38 -2.22 +inf -523.274833 3 1 iter: 2 19:08:36 -2.40 -2.64 -533.817399 3 1 iter: 3 19:09:34 -2.64 -1.57 -523.186382 4 1 iter: 4 19:10:33 -3.35 -2.95 -523.184222 3 1 iter: 5 19:11:31 -4.02 -3.15 -523.178623 3 1 iter: 6 19:12:30 -4.67 -3.29 -523.170329 3 1 iter: 7 19:13:28 -5.01 -3.49 -523.168639 2 1 iter: 8 19:14:26 -4.95 -3.41 -523.177890 2 1 iter: 9 19:15:25 -5.37 -3.27 -523.168846 2 1 iter: 10 19:16:23 -5.25 -3.70 -523.173837 3 1 iter: 11 19:17:22 -5.34 -3.57 -523.171224 3 1 iter: 12 19:18:17 -5.58 -3.66 -523.168744 2 1 iter: 13 19:19:12 -5.97 -3.94 -523.169052 2 1 iter: 14 19:20:10 -6.34 -4.05 -523.170530 2 1 iter: 15 19:21:08 -6.64 -3.92 -523.169215 2 1 iter: 16 19:22:06 -6.64 -4.23 -523.169623 2 1 iter: 17 19:23:05 -6.85 -4.25 -523.169572 2 1 iter: 18 19:24:04 -6.77 -4.28 -523.169524 2 1 iter: 19 19:25:02 -6.97 -4.66 -523.169362 2 1 iter: 20 19:26:01 -7.23 -4.55 -523.169766 2 1 iter: 21 19:26:59 -7.55 -4.59 -523.169238 2 1 Converged after 21 iterations. Dipole moment: (-70.417943, -40.282499, -0.239659) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +407.449725 Potential: -568.982384 External: +0.000000 XC: -383.835729 Entropy (-ST): -1.807559 Local: +23.102930 -------------------------- Free energy: -524.073018 Extrapolated: -523.169238 Dipole-layer corrected work functions: 5.683564, 6.410668 eV Fermi level: -6.04712 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11701 0.44530 0 336 -6.10198 0.42255 0 337 -6.03976 0.32107 0 338 -5.97068 0.21181 1 335 -6.12212 0.45279 1 336 -6.06990 0.37115 1 337 -6.05439 0.34545 1 338 -6.01831 0.28566 No gap Forces in eV/Ang: 0 O 0.00231 -0.00163 -0.33298 1 O -0.00598 -0.02478 0.51625 2 O -0.45576 -0.00158 -0.66183 3 O 0.45182 0.00199 -0.66126 4 O -0.00691 -0.01111 -0.03601 5 O -0.04504 0.06633 0.55463 6 O 0.00645 0.01456 -0.06776 7 O -0.00187 0.01284 -0.05222 8 O -0.00168 0.03943 0.07347 9 O 0.11800 0.08599 0.04750 10 O -0.00245 -0.03397 -0.03171 11 O -0.00360 -0.05304 -0.07208 12 O 0.11889 -0.07166 0.00064 13 O 0.01889 -0.10967 0.01122 14 O 0.00144 0.00200 -0.33809 15 O -0.00078 0.01286 0.53272 16 O -0.44845 0.00289 -0.66209 17 O 0.45627 0.00164 -0.66219 18 O 0.01512 -0.03445 -0.07196 19 O -0.02956 -0.07626 0.55324 20 O -0.03313 -0.01577 -0.00929 21 O 0.02928 -0.02074 -0.01950 22 O -0.06782 -0.03120 0.03639 23 O -0.01885 0.05161 0.02476 24 O -0.07453 -0.00692 0.02873 25 O 0.04781 -0.01967 -0.03113 26 O -0.16494 0.13634 0.02925 27 O 0.02866 -0.18617 -0.03783 28 O 0.00226 -0.00062 -0.32624 29 O 0.00847 -0.00737 0.41946 30 O -0.45160 -0.00075 -0.66541 31 O 0.45319 -0.00330 -0.66330 32 O 0.00872 0.04391 0.01488 33 O -0.03885 0.01315 0.40477 34 O -0.02905 0.00410 -0.01179 35 O 0.03296 0.00302 -0.00666 36 O -0.06992 0.06609 0.03569 37 O 0.00311 -0.13651 -0.21150 38 O 0.03530 -0.02435 -0.01744 39 O -0.02258 0.07017 -0.07706 40 O -0.05881 -0.09018 -0.01145 41 O 0.39411 0.09054 -0.01780 42 O -0.17717 -0.03814 0.04460 43 O -0.00266 0.00941 1.42379 44 O 0.00206 -0.00590 1.41632 45 O 0.00279 -0.00601 1.40377 46 Ru 0.00060 -0.00445 1.63877 47 Ru 0.00899 0.00075 -2.41028 48 Ru 0.01480 0.16614 0.06917 49 Ru -0.01167 0.00711 -0.27156 50 Ru -0.00159 -0.01743 -0.02837 51 Ru 0.00950 0.05376 -0.03057 52 Ru -0.32050 -0.03893 0.05683 53 Ru 0.18227 -0.06398 0.00647 54 Ru -0.00180 0.00257 1.63975 55 Ru -0.01361 0.01621 -2.35502 56 Ru 0.00814 -0.11211 0.21488 57 Ru 0.00381 0.03049 -0.27252 58 Ru -0.02541 -0.01890 0.01795 59 Ru -0.02584 0.07001 0.02758 60 Ru 0.13688 0.09893 -0.07597 61 Ru -0.03344 0.06539 -0.01505 62 Ru -0.00094 0.00158 1.63927 63 Ru -0.00463 -0.01214 -2.35690 64 Ru -0.00926 0.00684 0.17471 65 Ru -0.00737 -0.03984 -0.28857 66 Ru -0.00201 0.00587 0.01340 67 Ru 0.01549 -0.10227 0.06977 68 Ru 0.03559 -0.08020 -0.02374 69 O -0.25083 0.09957 -0.17461 70 O 0.12225 -0.03262 -0.00432 71 O 0.14983 0.34034 0.06759 72 Ti 0.05702 -0.10428 0.06207 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200855 0.030659 20.161486 ( 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 0.011923 -0.055115 23.390841 ( 0.0000, 0.0000, 0.0000) 9 O 3.179107 -0.043638 22.751411 ( 0.0000, 0.0000, 0.0000) 10 O 1.239222 1.552329 21.456851 ( 0.0000, 0.0000, 0.0000) 11 O 5.144487 1.554168 21.478799 ( 0.0000, 0.0000, 0.0000) 12 O -0.013107 -0.004010 25.860437 ( 0.0000, 0.0000, 0.0000) 13 O 4.366756 1.595849 24.590589 ( 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 3.199277 3.084864 20.183126 ( 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 0.009373 3.154589 23.399727 ( 0.0000, 0.0000, 0.0000) 23 O 3.161824 3.159129 22.758888 ( 0.0000, 0.0000, 0.0000) 24 O 1.256020 4.661268 21.390401 ( 0.0000, 0.0000, 0.0000) 25 O 5.150005 4.668965 21.424395 ( 0.0000, 0.0000, 0.0000) 26 O 0.063657 3.060890 25.829585 ( 0.0000, 0.0000, 0.0000) 27 O 4.262782 4.750510 24.780895 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199218 6.211636 20.158470 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.072126 6.165748 23.416341 ( 0.0000, 0.0000, 0.0000) 37 O 3.184717 6.232725 22.626986 ( 0.0000, 0.0000, 0.0000) 38 O 1.236237 7.768520 21.404334 ( 0.0000, 0.0000, 0.0000) 39 O 5.149325 7.753948 21.424724 ( 0.0000, 0.0000, 0.0000) 40 O 0.186851 6.160266 25.802047 ( 0.0000, 0.0000, 0.0000) 41 O 4.511671 7.735704 24.698501 ( 0.0000, 0.0000, 0.0000) 42 O 2.026892 7.680172 24.744525 ( 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 -0.006408 -0.005016 21.441887 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187787 1.548393 21.475591 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200481 0.003488 24.826919 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.070914 1.519840 24.687147 ( 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 0.005370 3.110718 21.446448 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198081 4.620964 21.398335 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.067233 3.084419 24.856939 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.051348 4.608390 24.790460 ( 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 0.005796 6.207271 21.441118 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189916 7.822452 21.379707 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.089080 7.775925 24.739399 ( 0.0000, 0.0000, 0.0000) 69 O 2.851948 3.391544 26.506057 ( 0.0000, 0.0000, 0.0000) 70 O 3.225252 -0.024348 26.534380 ( 0.0000, 0.0000, 0.0000) 71 O 1.917977 1.488232 24.645968 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.378792 6.360094 24.414567 ( 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 19:29:12 -2.23 +inf -523.911815 3 1 iter: 2 19:30:11 -1.63 -2.20 -587.167110 36 1 iter: 3 19:31:10 -1.87 -1.27 -523.297770 36 1 iter: 4 19:32:08 -2.62 -2.55 -523.260178 3 1 iter: 5 19:33:06 -3.35 -2.67 -523.197925 3 1 iter: 6 19:34:05 -3.76 -3.03 -523.191561 3 1 iter: 7 19:35:03 -4.14 -3.28 -523.188390 2 1 iter: 8 19:36:02 -4.31 -3.40 -523.193496 3 1 iter: 9 19:37:00 -5.04 -3.41 -523.187001 3 1 iter: 10 19:37:59 -4.88 -3.53 -523.196499 2 1 iter: 11 19:38:57 -5.17 -3.26 -523.188002 3 1 iter: 12 19:39:56 -5.18 -3.39 -523.189845 2 1 iter: 13 19:40:50 -5.55 -3.62 -523.188159 2 1 iter: 14 19:41:46 -5.92 -3.97 -523.188653 2 1 iter: 15 19:42:45 -6.11 -3.93 -523.187146 2 1 iter: 16 19:43:43 -6.35 -4.01 -523.187979 2 1 iter: 17 19:44:42 -6.32 -4.23 -523.186474 2 1 iter: 18 19:45:40 -6.54 -3.76 -523.187700 2 1 iter: 19 19:46:38 -7.13 -4.31 -523.187233 2 1 iter: 20 19:47:37 -7.12 -4.31 -523.187387 2 1 iter: 21 19:48:36 -7.11 -4.33 -523.187142 2 1 iter: 22 19:49:34 -7.34 -4.40 -523.187453 2 1 iter: 23 19:50:33 -7.40 -4.43 -523.187361 2 1 iter: 24 19:51:31 -6.47 -4.52 -523.191062 2 1 iter: 25 19:52:29 -6.52 -3.59 -523.187696 2 1 iter: 26 19:53:27 -7.38 -4.83 -523.187750 2 1 iter: 27 19:54:26 -7.92 -4.79 -523.187727 2 1 Converged after 27 iterations. Dipole moment: (-70.189156, -39.640706, -0.239540) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +407.973357 Potential: -569.412149 External: +0.000000 XC: -383.952357 Entropy (-ST): -1.805146 Local: +23.105996 -------------------------- Free energy: -524.090300 Extrapolated: -523.187727 Dipole-layer corrected work functions: 5.682783, 6.409526 eV Fermi level: -6.04615 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11536 0.44428 0 336 -6.09910 0.41956 0 337 -6.03910 0.32159 0 338 -5.97178 0.21479 1 335 -6.12090 0.45242 1 336 -6.06783 0.36931 1 337 -6.05376 0.34600 1 338 -6.01720 0.28540 No gap Forces in eV/Ang: 0 O 0.00207 -0.00322 -0.33253 1 O -0.00647 -0.02516 0.51627 2 O -0.45492 -0.00167 -0.66133 3 O 0.45090 0.00192 -0.66081 4 O -0.00984 -0.02364 -0.00517 5 O -0.04856 0.06421 0.55232 6 O 0.00800 0.01576 -0.06913 7 O -0.00318 0.01474 -0.05327 8 O 0.00442 0.03903 0.07047 9 O 0.09733 0.06986 0.06297 10 O -0.00336 -0.03741 -0.03584 11 O -0.00168 -0.01868 -0.08912 12 O 0.08956 -0.06299 -0.03932 13 O -0.03536 -0.10525 0.00324 14 O 0.00132 0.00145 -0.33749 15 O -0.00107 0.01289 0.53099 16 O -0.44737 0.00283 -0.66154 17 O 0.45539 0.00164 -0.66173 18 O 0.00983 -0.02615 -0.07861 19 O -0.03479 -0.08203 0.55384 20 O -0.03276 -0.01634 -0.00754 21 O 0.02903 -0.02136 -0.01846 22 O -0.06541 -0.02465 0.02664 23 O -0.00336 0.04682 0.02684 24 O -0.08429 -0.00484 0.03631 25 O 0.04489 -0.01850 -0.03699 26 O -0.17530 0.13754 0.04027 27 O 0.00613 -0.17807 -0.04355 28 O 0.00231 -0.00076 -0.32637 29 O 0.00837 -0.00758 0.41986 30 O -0.45063 -0.00068 -0.66496 31 O 0.45204 -0.00331 -0.66271 32 O 0.00669 0.03952 0.01721 33 O -0.04247 0.00943 0.40108 34 O -0.02760 0.00398 -0.01195 35 O 0.03197 0.00255 -0.00625 36 O -0.07315 0.03106 0.01142 37 O 0.01392 -0.12232 -0.19121 38 O 0.03536 -0.02057 -0.00346 39 O -0.01624 0.06172 -0.07331 40 O -0.08485 -0.10469 0.02060 41 O 0.33032 0.15232 0.02518 42 O -0.12207 -0.01773 0.04326 43 O -0.00320 0.00985 1.42611 44 O 0.00202 -0.00589 1.41853 45 O 0.00282 -0.00657 1.40503 46 Ru 0.00067 -0.00457 1.63750 47 Ru 0.00950 0.00043 -2.40601 48 Ru 0.01596 0.16989 0.05951 49 Ru -0.01153 0.00836 -0.26934 50 Ru -0.00441 -0.01246 -0.03767 51 Ru 0.02967 0.06001 -0.03393 52 Ru -0.26699 -0.09632 0.05060 53 Ru 0.21370 -0.03759 0.04722 54 Ru -0.00190 0.00236 1.63858 55 Ru -0.01385 0.01695 -2.34974 56 Ru 0.01060 -0.11580 0.21943 57 Ru 0.00334 0.02972 -0.27081 58 Ru -0.02719 -0.01319 0.02488 59 Ru -0.03899 0.04553 0.02778 60 Ru 0.19100 0.06501 -0.08981 61 Ru 0.01006 0.05219 -0.03734 62 Ru -0.00098 0.00189 1.63815 63 Ru -0.00393 -0.01237 -2.35331 64 Ru -0.00898 0.00815 0.16916 65 Ru -0.00729 -0.03746 -0.28691 66 Ru 0.00282 0.01263 0.01579 67 Ru 0.02745 -0.08978 0.07599 68 Ru 0.01352 -0.06313 -0.00621 69 O -0.20184 0.07725 -0.12600 70 O 0.09599 0.00714 -0.00353 71 O 0.13682 0.31204 0.05794 72 Ti -0.02258 -0.05807 0.01979 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200532 0.030930 20.159339 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.014058 -0.054024 23.391445 ( 0.0000, 0.0000, 0.0000) 9 O 3.183060 -0.040496 22.751420 ( 0.0000, 0.0000, 0.0000) 10 O 1.238393 1.550856 21.455113 ( 0.0000, 0.0000, 0.0000) 11 O 5.143607 1.550857 21.478881 ( 0.0000, 0.0000, 0.0000) 12 O -0.006791 -0.007731 25.862066 ( 0.0000, 0.0000, 0.0000) 13 O 4.367989 1.598699 24.597124 ( 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 3.199931 3.083928 20.182158 ( 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 0.004004 3.149267 23.400382 ( 0.0000, 0.0000, 0.0000) 23 O 3.159415 3.161754 22.759225 ( 0.0000, 0.0000, 0.0000) 24 O 1.254192 4.659881 21.389350 ( 0.0000, 0.0000, 0.0000) 25 O 5.150742 4.667762 21.425209 ( 0.0000, 0.0000, 0.0000) 26 O 0.055231 3.062665 25.826716 ( 0.0000, 0.0000, 0.0000) 27 O 4.270120 4.746574 24.781715 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199617 6.212800 20.158197 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.069092 6.169130 23.417449 ( 0.0000, 0.0000, 0.0000) 37 O 3.185991 6.228917 22.624719 ( 0.0000, 0.0000, 0.0000) 38 O 1.236836 7.766761 21.402895 ( 0.0000, 0.0000, 0.0000) 39 O 5.148499 7.755282 21.422449 ( 0.0000, 0.0000, 0.0000) 40 O 0.190340 6.156793 25.801933 ( 0.0000, 0.0000, 0.0000) 41 O 4.523970 7.733057 24.689559 ( 0.0000, 0.0000, 0.0000) 42 O 2.030453 7.673581 24.743107 ( 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 -0.006650 -0.006502 21.441699 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186519 1.548501 21.474776 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198337 0.006970 24.828681 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.071143 1.515755 24.687870 ( 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 0.004279 3.108469 21.446747 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197768 4.622383 21.396937 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.064152 3.091622 24.850940 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.060087 4.609622 24.790956 ( 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 0.004853 6.206830 21.440326 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189812 7.821566 21.380097 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.096767 7.773014 24.738342 ( 0.0000, 0.0000, 0.0000) 69 O 2.821605 3.414534 26.493779 ( 0.0000, 0.0000, 0.0000) 70 O 3.233718 -0.030282 26.535840 ( 0.0000, 0.0000, 0.0000) 71 O 1.920017 1.494724 24.651186 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.392080 6.359332 24.414311 ( 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 19:56:37 -2.19 +inf -523.286674 3 1 iter: 2 19:57:36 -2.45 -2.59 -531.034725 4 1 iter: 3 19:58:34 -2.66 -1.67 -523.234031 3 1 iter: 4 19:59:33 -3.53 -2.86 -523.266889 3 1 iter: 5 20:00:31 -4.16 -2.82 -523.228991 3 1 iter: 6 20:01:30 -4.32 -3.00 -523.210857 2 1 iter: 7 20:02:23 -4.80 -3.40 -523.209073 3 1 iter: 8 20:03:19 -5.25 -3.47 -523.212156 2 1 iter: 9 20:04:18 -4.93 -3.35 -523.207328 2 1 iter: 10 20:05:16 -4.89 -3.62 -523.206632 2 1 iter: 11 20:06:14 -5.53 -3.44 -523.209278 2 1 iter: 12 20:07:13 -5.62 -3.83 -523.208415 3 1 iter: 13 20:08:11 -5.67 -3.60 -523.207572 3 1 iter: 14 20:09:09 -5.86 -3.81 -523.207231 2 1 iter: 15 20:10:07 -6.03 -3.84 -523.208797 2 1 iter: 16 20:11:05 -6.45 -3.98 -523.207827 2 1 iter: 17 20:12:04 -6.71 -4.20 -523.207528 2 1 iter: 18 20:13:03 -6.62 -4.04 -523.208024 2 1 iter: 19 20:14:01 -6.78 -4.10 -523.208372 2 1 iter: 20 20:15:00 -6.93 -4.30 -523.207772 2 1 iter: 21 20:15:58 -6.97 -4.47 -523.207905 2 1 iter: 22 20:16:56 -7.02 -4.44 -523.208376 2 1 iter: 23 20:17:55 -7.18 -4.31 -523.207871 2 1 iter: 24 20:18:53 -7.38 -4.71 -523.207940 2 1 iter: 25 20:19:52 -7.52 -4.85 -523.208249 2 1 Converged after 25 iterations. Dipole moment: (-69.707023, -39.344649, -0.238466) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +408.360111 Potential: -569.717566 External: +0.000000 XC: -384.042404 Entropy (-ST): -1.806840 Local: +23.095030 -------------------------- Free energy: -524.111669 Extrapolated: -523.208249 Dipole-layer corrected work functions: 5.683498, 6.406984 eV Fermi level: -6.04524 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11354 0.44293 0 336 -6.09565 0.41561 0 337 -6.03786 0.32103 0 338 -5.97285 0.21769 1 335 -6.11864 0.45046 1 336 -6.06640 0.36847 1 337 -6.05255 0.34550 1 338 -6.01628 0.28540 No gap Forces in eV/Ang: 0 O 0.00190 -0.00491 -0.33301 1 O -0.00726 -0.02515 0.51661 2 O -0.45489 -0.00167 -0.66228 3 O 0.45086 0.00196 -0.66184 4 O -0.01086 -0.03998 0.04471 5 O -0.05008 0.06037 0.54700 6 O 0.00983 0.01640 -0.07233 7 O -0.00495 0.01623 -0.05601 8 O 0.02055 0.03461 0.05657 9 O 0.05041 0.03888 0.07700 10 O -0.00305 -0.03632 -0.03588 11 O -0.00018 0.02802 -0.08581 12 O 0.06391 -0.05791 -0.06952 13 O -0.10288 -0.09805 -0.01469 14 O 0.00118 0.00025 -0.33744 15 O -0.00152 0.01309 0.52779 16 O -0.44712 0.00272 -0.66223 17 O 0.45525 0.00156 -0.66265 18 O -0.00168 -0.00704 -0.07233 19 O -0.03810 -0.08842 0.55508 20 O -0.03243 -0.01628 -0.00655 21 O 0.02868 -0.02141 -0.01747 22 O -0.05456 -0.01257 0.01787 23 O 0.02228 0.03410 0.02250 24 O -0.07601 0.00014 0.04620 25 O 0.02781 -0.01564 -0.03815 26 O -0.16480 0.09476 0.05063 27 O -0.03831 -0.12335 -0.06031 28 O 0.00230 -0.00086 -0.32762 29 O 0.00797 -0.00746 0.42034 30 O -0.45057 -0.00069 -0.66591 31 O 0.45175 -0.00341 -0.66356 32 O 0.00208 0.02506 0.01902 33 O -0.04464 0.00505 0.39867 34 O -0.02558 0.00379 -0.01394 35 O 0.03037 0.00178 -0.00729 36 O -0.05806 -0.03736 -0.02349 37 O 0.03206 -0.08844 -0.12894 38 O 0.02507 -0.01078 0.01774 39 O -0.00475 0.03331 -0.05231 40 O -0.06605 -0.08301 0.05996 41 O 0.19410 0.20503 0.04645 42 O -0.03347 -0.01534 0.04695 43 O -0.00412 0.01006 1.42592 44 O 0.00204 -0.00564 1.41785 45 O 0.00291 -0.00700 1.40356 46 Ru 0.00069 -0.00470 1.63542 47 Ru 0.01011 0.00074 -2.41099 48 Ru 0.01731 0.17191 0.04905 49 Ru -0.01074 0.01100 -0.26871 50 Ru -0.00621 -0.00518 -0.04218 51 Ru 0.05132 0.05290 -0.03319 52 Ru -0.12426 -0.14352 0.01401 53 Ru 0.21382 0.01691 0.07764 54 Ru -0.00199 0.00221 1.63641 55 Ru -0.01414 0.01745 -2.35371 56 Ru 0.01361 -0.12158 0.21463 57 Ru 0.00296 0.02811 -0.27059 58 Ru -0.02634 -0.00560 0.02949 59 Ru -0.05338 0.00106 0.01901 60 Ru 0.24344 0.01467 -0.07405 61 Ru 0.06759 0.01763 -0.07330 62 Ru -0.00101 0.00212 1.63614 63 Ru -0.00271 -0.01337 -2.35942 64 Ru -0.00824 0.01132 0.16044 65 Ru -0.00692 -0.03478 -0.28689 66 Ru 0.00757 0.01838 0.01299 67 Ru 0.03976 -0.05354 0.06600 68 Ru -0.01969 -0.02824 0.00549 69 O -0.17638 0.10856 -0.11303 70 O 0.08867 -0.01362 0.00458 71 O 0.07407 0.18532 0.03917 72 Ti -0.14643 0.00235 -0.02324 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200181 0.030729 20.158211 ( 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 0.016424 -0.052927 23.392183 ( 0.0000, 0.0000, 0.0000) 9 O 3.186341 -0.037874 22.752176 ( 0.0000, 0.0000, 0.0000) 10 O 1.237568 1.549261 21.453242 ( 0.0000, 0.0000, 0.0000) 11 O 5.142747 1.548535 21.478565 ( 0.0000, 0.0000, 0.0000) 12 O -0.001122 -0.011473 25.862897 ( 0.0000, 0.0000, 0.0000) 13 O 4.367481 1.600874 24.602469 ( 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 3.200383 3.083228 20.180907 ( 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 -0.000915 3.144550 23.401068 ( 0.0000, 0.0000, 0.0000) 23 O 3.157497 3.164343 22.759713 ( 0.0000, 0.0000, 0.0000) 24 O 1.252171 4.658672 21.388673 ( 0.0000, 0.0000, 0.0000) 25 O 5.151383 4.666607 21.425724 ( 0.0000, 0.0000, 0.0000) 26 O 0.047094 3.064213 25.824518 ( 0.0000, 0.0000, 0.0000) 27 O 4.274755 4.742902 24.781965 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199938 6.213833 20.158122 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.066695 6.170767 23.417942 ( 0.0000, 0.0000, 0.0000) 37 O 3.187381 6.225268 22.622211 ( 0.0000, 0.0000, 0.0000) 38 O 1.237365 7.765215 21.401866 ( 0.0000, 0.0000, 0.0000) 39 O 5.147788 7.756284 21.420387 ( 0.0000, 0.0000, 0.0000) 40 O 0.194211 6.152915 25.802368 ( 0.0000, 0.0000, 0.0000) 41 O 4.535774 7.732933 24.681921 ( 0.0000, 0.0000, 0.0000) 42 O 2.034221 7.667430 24.742303 ( 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 -0.006992 -0.007808 21.441151 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185829 1.548866 21.473833 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197012 0.008805 24.829797 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.070130 1.512430 24.689248 ( 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 0.003111 3.106501 21.447286 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196917 4.623292 21.395823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.062959 3.097350 24.845017 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.067148 4.610396 24.790667 ( 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 0.004134 6.206517 21.439679 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190036 7.820706 21.380769 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.103935 7.770435 24.737392 ( 0.0000, 0.0000, 0.0000) 69 O 2.791663 3.438328 26.482059 ( 0.0000, 0.0000, 0.0000) 70 O 3.242029 -0.036456 26.537104 ( 0.0000, 0.0000, 0.0000) 71 O 1.921565 1.500232 24.656137 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.402519 6.360013 24.413737 ( 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 20:22:03 -2.27 +inf -523.234685 3 1 iter: 2 20:23:01 -2.83 -2.87 -525.518606 3 1 iter: 3 20:23:54 -3.05 -1.95 -523.295824 3 1 iter: 4 20:24:51 -3.78 -2.62 -523.241056 3 1 iter: 5 20:25:49 -4.63 -2.97 -523.233489 3 1 iter: 6 20:26:48 -4.93 -3.21 -523.224348 3 1 iter: 7 20:27:46 -5.17 -3.37 -523.221153 2 1 iter: 8 20:28:45 -5.51 -3.46 -523.225047 2 1 iter: 9 20:29:44 -5.03 -3.42 -523.222912 2 1 iter: 10 20:30:43 -5.05 -3.65 -523.220102 2 1 iter: 11 20:31:41 -5.47 -3.63 -523.221284 2 1 iter: 12 20:32:39 -5.88 -3.77 -523.221050 3 1 iter: 13 20:33:38 -5.98 -3.78 -523.221690 3 1 iter: 14 20:34:37 -6.13 -4.14 -523.220975 2 1 iter: 15 20:35:36 -6.44 -3.99 -523.222291 2 1 iter: 16 20:36:34 -7.04 -4.09 -523.221720 2 1 iter: 17 20:37:32 -6.97 -4.25 -523.221524 2 1 iter: 18 20:38:31 -7.02 -4.20 -523.221353 2 1 iter: 19 20:39:29 -7.13 -4.34 -523.221747 2 1 iter: 20 20:40:28 -7.23 -4.54 -523.221365 2 1 iter: 21 20:41:26 -7.16 -4.40 -523.221504 2 1 iter: 22 20:42:25 -7.05 -4.42 -523.222046 2 1 iter: 23 20:43:18 -7.29 -4.28 -523.221646 2 1 iter: 24 20:44:14 -7.56 -4.85 -523.221517 2 1 Converged after 24 iterations. Dipole moment: (-69.313707, -38.847956, -0.238681) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +408.597580 Potential: -569.896656 External: +0.000000 XC: -384.104718 Entropy (-ST): -1.809657 Local: +23.087106 -------------------------- Free energy: -524.126345 Extrapolated: -523.221517 Dipole-layer corrected work functions: 5.683240, 6.407378 eV Fermi level: -6.04531 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11339 0.44261 0 336 -6.09328 0.41179 0 337 -6.03708 0.31963 0 338 -5.97516 0.22099 1 335 -6.11728 0.44836 1 336 -6.06646 0.36845 1 337 -6.05237 0.34510 1 338 -6.01659 0.28580 No gap Forces in eV/Ang: 0 O 0.00181 -0.00625 -0.33272 1 O -0.00772 -0.02540 0.51778 2 O -0.45534 -0.00182 -0.66136 3 O 0.45137 0.00180 -0.66099 4 O -0.01104 -0.04389 0.07387 5 O -0.05116 0.05652 0.53973 6 O 0.01067 0.01634 -0.07514 7 O -0.00596 0.01638 -0.05884 8 O 0.03644 0.03298 0.04067 9 O 0.00810 0.00802 0.07131 10 O 0.00455 -0.03032 -0.03535 11 O 0.00320 0.05733 -0.08057 12 O 0.07063 -0.05238 -0.07569 13 O -0.11822 -0.11979 -0.02176 14 O 0.00098 -0.00084 -0.33603 15 O -0.00188 0.01318 0.52560 16 O -0.44745 0.00267 -0.66118 17 O 0.45566 0.00156 -0.66179 18 O -0.01097 0.00777 -0.06218 19 O -0.04105 -0.09335 0.55555 20 O -0.03299 -0.01591 -0.00541 21 O 0.02941 -0.02119 -0.01608 22 O -0.04051 0.01567 0.00977 23 O 0.04576 0.01159 0.01610 24 O -0.06480 0.00527 0.05599 25 O 0.01066 -0.01511 -0.04047 26 O -0.13723 0.05967 0.06620 27 O -0.06078 -0.05726 -0.08566 28 O 0.00215 -0.00081 -0.32774 29 O 0.00755 -0.00682 0.42198 30 O -0.45109 -0.00058 -0.66498 31 O 0.45205 -0.00337 -0.66253 32 O -0.00165 0.00833 0.01704 33 O -0.04606 0.00196 0.39525 34 O -0.02493 0.00361 -0.01610 35 O 0.02995 0.00153 -0.00868 36 O -0.04419 -0.07864 -0.04846 37 O 0.04779 -0.05501 -0.06596 38 O 0.02026 -0.00035 0.03416 39 O 0.00590 0.01278 -0.03515 40 O -0.05990 -0.03801 0.07747 41 O 0.05450 0.23875 0.08496 42 O 0.01818 -0.02114 0.04982 43 O -0.00484 0.00984 1.42678 44 O 0.00216 -0.00556 1.41848 45 O 0.00294 -0.00668 1.40353 46 Ru 0.00067 -0.00490 1.63782 47 Ru 0.01050 0.00108 -2.40930 48 Ru 0.01716 0.17227 0.04515 49 Ru -0.00936 0.01425 -0.26824 50 Ru -0.00089 0.00342 -0.03872 51 Ru 0.05506 0.03798 -0.02945 52 Ru -0.00582 -0.15185 -0.00557 53 Ru 0.18717 0.05132 0.08633 54 Ru -0.00208 0.00189 1.63838 55 Ru -0.01436 0.01757 -2.35126 56 Ru 0.01647 -0.12597 0.20774 57 Ru 0.00237 0.02632 -0.26895 58 Ru -0.02272 -0.00018 0.02496 59 Ru -0.05768 -0.03334 0.00314 60 Ru 0.24370 -0.01139 -0.00611 61 Ru 0.11117 0.00048 -0.09656 62 Ru -0.00107 0.00262 1.63837 63 Ru -0.00162 -0.01414 -2.35866 64 Ru -0.00696 0.01435 0.15599 65 Ru -0.00634 -0.03340 -0.28742 66 Ru 0.00773 0.01659 0.00529 67 Ru 0.04079 -0.01816 0.05455 68 Ru -0.05099 -0.00349 0.00876 69 O -0.14976 0.08019 -0.20563 70 O 0.06827 -0.04203 -0.01383 71 O 0.02391 0.06629 0.02007 72 Ti -0.22378 0.05063 -0.07001 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199728 0.030026 20.158048 ( 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 0.019148 -0.051403 23.393389 ( 0.0000, 0.0000, 0.0000) 9 O 3.189667 -0.035178 22.753696 ( 0.0000, 0.0000, 0.0000) 10 O 1.236974 1.547360 21.450991 ( 0.0000, 0.0000, 0.0000) 11 O 5.142044 1.546927 21.477135 ( 0.0000, 0.0000, 0.0000) 12 O 0.005423 -0.015554 25.862706 ( 0.0000, 0.0000, 0.0000) 13 O 4.366304 1.600993 24.607459 ( 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 3.200647 3.082650 20.178899 ( 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 -0.006305 3.140267 23.401882 ( 0.0000, 0.0000, 0.0000) 23 O 3.156575 3.166828 22.760325 ( 0.0000, 0.0000, 0.0000) 24 O 1.249494 4.657679 21.388946 ( 0.0000, 0.0000, 0.0000) 25 O 5.152060 4.665236 21.425611 ( 0.0000, 0.0000, 0.0000) 26 O 0.037221 3.066597 25.823570 ( 0.0000, 0.0000, 0.0000) 27 O 4.278355 4.738956 24.780664 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200212 6.214911 20.158265 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.063550 6.171581 23.417861 ( 0.0000, 0.0000, 0.0000) 37 O 3.189532 6.220933 22.619171 ( 0.0000, 0.0000, 0.0000) 38 O 1.238201 7.763781 21.401396 ( 0.0000, 0.0000, 0.0000) 39 O 5.147206 7.757450 21.417912 ( 0.0000, 0.0000, 0.0000) 40 O 0.196331 6.149103 25.803895 ( 0.0000, 0.0000, 0.0000) 41 O 4.546507 7.735073 24.676040 ( 0.0000, 0.0000, 0.0000) 42 O 2.037244 7.660839 24.742272 ( 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 -0.007184 -0.008955 21.440265 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185752 1.549573 21.472550 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195913 0.009289 24.831051 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.066945 1.510120 24.691533 ( 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 0.001706 3.104550 21.448044 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195430 4.623631 21.394553 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.065288 3.102893 24.839440 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.072297 4.611503 24.789210 ( 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 0.003440 6.206444 21.439049 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190750 7.819804 21.382073 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.109852 7.767812 24.736582 ( 0.0000, 0.0000, 0.0000) 69 O 2.761950 3.460884 26.467626 ( 0.0000, 0.0000, 0.0000) 70 O 3.250555 -0.042640 26.538170 ( 0.0000, 0.0000, 0.0000) 71 O 1.923406 1.506511 24.661038 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.409018 6.361041 24.412606 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:46:26 -2.32 +inf -523.379916 3 1 iter: 2 20:47:25 -2.34 -2.59 -535.089094 4 1 iter: 3 20:48:23 -2.56 -1.56 -523.351562 4 1 iter: 4 20:49:22 -3.19 -2.55 -523.252910 3 1 iter: 5 20:50:21 -3.97 -2.97 -523.239327 3 1 iter: 6 20:51:19 -4.48 -3.41 -523.235810 3 1 iter: 7 20:52:18 -4.94 -3.48 -523.232631 2 1 iter: 8 20:53:16 -5.02 -3.34 -523.239428 3 1 iter: 9 20:54:15 -5.12 -3.37 -523.238707 3 1 iter: 10 20:55:13 -5.19 -3.32 -523.238023 3 1 iter: 11 20:56:12 -5.32 -3.48 -523.234082 3 1 iter: 12 20:57:10 -5.53 -3.81 -523.236330 2 1 iter: 13 20:58:08 -5.58 -3.51 -523.231404 2 1 iter: 14 20:59:07 -6.17 -3.86 -523.232503 2 1 iter: 15 21:00:06 -6.51 -3.97 -523.232438 2 1 iter: 16 21:01:04 -6.56 -4.18 -523.233332 2 1 iter: 17 21:01:57 -6.87 -4.22 -523.232463 2 1 iter: 18 21:02:55 -6.94 -4.22 -523.233286 2 1 iter: 19 21:03:53 -7.03 -4.16 -523.233240 2 1 iter: 20 21:04:51 -6.59 -4.22 -523.232562 2 1 iter: 21 21:05:50 -6.94 -4.30 -523.233037 2 1 iter: 22 21:06:48 -7.12 -4.47 -523.232954 2 1 iter: 23 21:07:47 -7.60 -4.84 -523.232756 2 1 Converged after 23 iterations. Dipole moment: (-68.949646, -38.249449, -0.238456) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +408.868511 Potential: -570.102231 External: +0.000000 XC: -384.170845 Entropy (-ST): -1.813108 Local: +23.078362 -------------------------- Free energy: -524.139310 Extrapolated: -523.232756 Dipole-layer corrected work functions: 5.682976, 6.406432 eV Fermi level: -6.04470 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11236 0.44198 0 336 -6.08970 0.40709 0 337 -6.03440 0.31617 0 338 -5.97629 0.22356 1 335 -6.11443 0.44506 1 336 -6.06594 0.36860 1 337 -6.05172 0.34503 1 338 -6.01662 0.28683 No gap Forces in eV/Ang: 0 O 0.00164 -0.00718 -0.33263 1 O -0.00801 -0.02539 0.51860 2 O -0.45520 -0.00187 -0.66144 3 O 0.45139 0.00173 -0.66113 4 O -0.00729 -0.03787 0.08868 5 O -0.05199 0.05213 0.53226 6 O 0.01152 0.01526 -0.07652 7 O -0.00720 0.01516 -0.06100 8 O 0.05106 0.03358 0.01898 9 O -0.02758 -0.02123 0.05443 10 O 0.01384 -0.01440 -0.02884 11 O 0.00558 0.07341 -0.06835 12 O 0.07528 -0.03790 -0.05427 13 O -0.10515 -0.12257 -0.01235 14 O 0.00077 -0.00175 -0.33447 15 O -0.00224 0.01343 0.52250 16 O -0.44730 0.00250 -0.66106 17 O 0.45553 0.00142 -0.66193 18 O -0.01913 0.01717 -0.04480 19 O -0.04265 -0.09681 0.55563 20 O -0.03266 -0.01508 -0.00494 21 O 0.02925 -0.02042 -0.01501 22 O -0.00921 0.05323 0.00711 23 O 0.07000 -0.01897 0.01132 24 O -0.04897 0.00534 0.06012 25 O -0.01103 -0.01588 -0.03936 26 O -0.11237 0.02064 0.08276 27 O -0.04460 0.00523 -0.10733 28 O 0.00196 -0.00103 -0.32785 29 O 0.00694 -0.00609 0.42254 30 O -0.45112 -0.00044 -0.66507 31 O 0.45191 -0.00329 -0.66252 32 O -0.00581 -0.00874 0.01266 33 O -0.04577 -0.00051 0.39255 34 O -0.02419 0.00360 -0.01755 35 O 0.02921 0.00144 -0.00986 36 O -0.02862 -0.10067 -0.05884 37 O 0.05158 -0.00953 0.01431 38 O 0.01240 0.00665 0.04564 39 O 0.01631 -0.00381 -0.01348 40 O -0.04457 0.01250 0.06461 41 O -0.10576 0.16039 0.08272 42 O 0.07072 -0.01598 0.05470 43 O -0.00551 0.00970 1.42814 44 O 0.00230 -0.00562 1.41941 45 O 0.00296 -0.00607 1.40436 46 Ru 0.00060 -0.00483 1.63771 47 Ru 0.01069 0.00184 -2.40951 48 Ru 0.01641 0.17032 0.04909 49 Ru -0.00727 0.01837 -0.26718 50 Ru 0.00558 0.01396 -0.02361 51 Ru 0.04690 0.01504 -0.01641 52 Ru 0.10804 -0.11959 -0.02179 53 Ru 0.12673 0.07761 0.08940 54 Ru -0.00216 0.00156 1.63774 55 Ru -0.01451 0.01695 -2.35084 56 Ru 0.01931 -0.13011 0.19459 57 Ru 0.00182 0.02388 -0.26623 58 Ru -0.01631 0.00463 0.01607 59 Ru -0.04988 -0.05865 -0.01136 60 Ru 0.20635 -0.05003 -0.00825 61 Ru 0.14571 -0.01494 -0.08339 62 Ru -0.00115 0.00287 1.63810 63 Ru -0.00055 -0.01486 -2.35919 64 Ru -0.00505 0.01782 0.15486 65 Ru -0.00562 -0.03288 -0.28726 66 Ru 0.00257 0.01048 -0.00494 67 Ru 0.03658 0.01386 0.03383 68 Ru -0.08974 0.01871 0.01753 69 O -0.11842 0.11553 -0.17196 70 O 0.05290 -0.05390 -0.03223 71 O -0.01214 -0.02451 0.00985 72 Ti -0.19725 0.09842 -0.10920 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199303 0.029133 20.158733 ( 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 0.022274 -0.049795 23.394442 ( 0.0000, 0.0000, 0.0000) 9 O 3.192031 -0.033324 22.755469 ( 0.0000, 0.0000, 0.0000) 10 O 1.236582 1.545641 21.448721 ( 0.0000, 0.0000, 0.0000) 11 O 5.141382 1.546206 21.475501 ( 0.0000, 0.0000, 0.0000) 12 O 0.011891 -0.019535 25.862451 ( 0.0000, 0.0000, 0.0000) 13 O 4.364095 1.600281 24.611739 ( 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 3.200655 3.082316 20.176867 ( 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 -0.010782 3.137281 23.402721 ( 0.0000, 0.0000, 0.0000) 23 O 3.156365 3.168717 22.761006 ( 0.0000, 0.0000, 0.0000) 24 O 1.246811 4.656790 21.389584 ( 0.0000, 0.0000, 0.0000) 25 O 5.152387 4.663863 21.425221 ( 0.0000, 0.0000, 0.0000) 26 O 0.027985 3.068361 25.823528 ( 0.0000, 0.0000, 0.0000) 27 O 4.280606 4.735956 24.778549 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200375 6.215639 20.158495 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.061089 6.170887 23.417218 ( 0.0000, 0.0000, 0.0000) 37 O 3.191754 6.217391 22.616728 ( 0.0000, 0.0000, 0.0000) 38 O 1.238936 7.762596 21.401375 ( 0.0000, 0.0000, 0.0000) 39 O 5.146854 7.758244 21.415848 ( 0.0000, 0.0000, 0.0000) 40 O 0.198872 6.145839 25.805388 ( 0.0000, 0.0000, 0.0000) 41 O 4.555067 7.738272 24.671340 ( 0.0000, 0.0000, 0.0000) 42 O 2.040938 7.654896 24.742863 ( 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 -0.007322 -0.009784 21.439340 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185918 1.550182 21.471387 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196547 0.008950 24.831779 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.063597 1.508541 24.694286 ( 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 0.000341 3.102913 21.448817 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193671 4.623408 21.393385 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.068131 3.106834 24.833993 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.075749 4.612215 24.787396 ( 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 0.002842 6.206297 21.438395 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191592 7.819192 21.383397 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.114772 7.765619 24.735959 ( 0.0000, 0.0000, 0.0000) 69 O 2.732828 3.484412 26.453542 ( 0.0000, 0.0000, 0.0000) 70 O 3.258765 -0.049277 26.538381 ( 0.0000, 0.0000, 0.0000) 71 O 1.924631 1.511066 24.665633 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.414156 6.363699 24.410554 ( 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 21:09:58 -2.38 +inf -523.279590 3 1 iter: 2 21:10:57 -2.85 -2.76 -526.037832 3 1 iter: 3 21:11:55 -3.11 -1.90 -523.269901 3 1 iter: 4 21:12:53 -3.79 -2.75 -523.255411 3 1 iter: 5 21:13:51 -4.55 -3.20 -523.249757 3 1 iter: 6 21:14:49 -4.74 -3.23 -523.240692 2 1 iter: 7 21:15:48 -5.28 -3.50 -523.242408 2 1 iter: 8 21:16:46 -5.33 -3.54 -523.246211 2 1 iter: 9 21:17:44 -5.03 -3.34 -523.242410 3 1 iter: 10 21:18:42 -5.22 -3.49 -523.240567 3 1 iter: 11 21:19:39 -5.61 -3.89 -523.240574 2 1 iter: 12 21:20:32 -5.98 -3.80 -523.242833 1 1 iter: 13 21:21:30 -6.10 -3.79 -523.240357 2 1 iter: 14 21:22:29 -6.11 -4.03 -523.240694 2 1 iter: 15 21:23:27 -6.46 -4.11 -523.241375 2 1 iter: 16 21:24:25 -6.74 -4.24 -523.240834 2 1 iter: 17 21:25:23 -6.80 -4.21 -523.240520 2 1 iter: 18 21:26:21 -6.89 -3.99 -523.241306 2 1 iter: 19 21:27:19 -6.91 -4.45 -523.241122 2 1 iter: 20 21:28:18 -6.95 -4.52 -523.240943 2 1 iter: 21 21:29:17 -6.97 -4.48 -523.241472 2 1 iter: 22 21:30:15 -7.32 -4.59 -523.241146 2 1 iter: 23 21:31:14 -7.53 -4.62 -523.241063 2 1 Converged after 23 iterations. Dipole moment: (-68.707663, -37.499379, -0.238598) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +409.072574 Potential: -570.254797 External: +0.000000 XC: -384.230876 Entropy (-ST): -1.816207 Local: +23.080140 -------------------------- Free energy: -524.149166 Extrapolated: -523.241063 Dipole-layer corrected work functions: 5.683993, 6.407879 eV Fermi level: -6.04594 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11423 0.44293 0 336 -6.08888 0.40383 0 337 -6.03349 0.31262 0 338 -5.97925 0.22613 1 335 -6.11370 0.44215 1 336 -6.06758 0.36927 1 337 -6.05239 0.34409 1 338 -6.01829 0.28755 No gap Forces in eV/Ang: 0 O 0.00164 -0.00741 -0.33416 1 O -0.00816 -0.02560 0.52037 2 O -0.45510 -0.00177 -0.66241 3 O 0.45147 0.00182 -0.66212 4 O -0.00183 -0.02770 0.08577 5 O -0.05340 0.04834 0.52459 6 O 0.01197 0.01369 -0.07694 7 O -0.00822 0.01319 -0.06268 8 O 0.05319 0.02732 0.00092 9 O -0.05657 -0.04710 0.03104 10 O 0.02341 0.00736 -0.01613 11 O 0.00863 0.07549 -0.05611 12 O 0.05718 -0.02519 -0.03072 13 O -0.05738 -0.11103 -0.00505 14 O 0.00060 -0.00229 -0.33489 15 O -0.00250 0.01418 0.52128 16 O -0.44724 0.00244 -0.66180 17 O 0.45544 0.00137 -0.66286 18 O -0.02582 0.02239 -0.02222 19 O -0.04376 -0.09893 0.55633 20 O -0.03209 -0.01414 -0.00545 21 O 0.02886 -0.01946 -0.01476 22 O 0.02310 0.06470 0.00755 23 O 0.09137 -0.05676 -0.00185 24 O -0.02914 0.00180 0.06501 25 O -0.02990 -0.01490 -0.03794 26 O -0.10933 0.00074 0.07814 27 O -0.03904 0.07031 -0.11924 28 O 0.00168 -0.00180 -0.32987 29 O 0.00632 -0.00560 0.42321 30 O -0.45116 -0.00055 -0.66597 31 O 0.45187 -0.00342 -0.66336 32 O -0.00978 -0.02347 0.00365 33 O -0.04492 -0.00203 0.38815 34 O -0.02373 0.00367 -0.01864 35 O 0.02863 0.00148 -0.01113 36 O -0.01536 -0.09893 -0.05658 37 O 0.03993 0.03534 0.06964 38 O 0.00544 0.01303 0.05388 39 O 0.02549 -0.01508 0.00796 40 O -0.04205 0.04670 0.03972 41 O -0.21312 0.10661 0.07364 42 O 0.08064 0.02348 0.06286 43 O -0.00600 0.00948 1.42561 44 O 0.00242 -0.00534 1.41628 45 O 0.00293 -0.00565 1.40124 46 Ru 0.00050 -0.00489 1.63649 47 Ru 0.01066 0.00290 -2.41562 48 Ru 0.01528 0.16778 0.05419 49 Ru -0.00518 0.02219 -0.26862 50 Ru 0.01396 0.02003 -0.00694 51 Ru 0.03247 -0.00397 -0.00490 52 Ru 0.16258 -0.08072 -0.03877 53 Ru 0.07102 0.08432 0.07954 54 Ru -0.00221 0.00186 1.63614 55 Ru -0.01457 0.01654 -2.35717 56 Ru 0.02159 -0.13273 0.17688 57 Ru 0.00145 0.02189 -0.26658 58 Ru -0.00974 0.00757 0.00545 59 Ru -0.03783 -0.06294 -0.02084 60 Ru 0.13781 -0.04700 0.03551 61 Ru 0.15691 -0.01716 -0.06075 62 Ru -0.00120 0.00262 1.63675 63 Ru 0.00022 -0.01608 -2.36512 64 Ru -0.00321 0.02021 0.15278 65 Ru -0.00500 -0.03277 -0.28970 66 Ru -0.00513 0.00332 -0.01352 67 Ru 0.02722 0.02621 0.01827 68 Ru -0.10088 0.02615 0.01992 69 O -0.07379 0.05542 -0.21906 70 O 0.02795 -0.03786 -0.02991 71 O -0.01269 -0.08654 0.01667 72 Ti -0.15185 0.09216 -0.11949 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198875 0.027557 20.161228 ( 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 0.025610 -0.047346 23.396166 ( 0.0000, 0.0000, 0.0000) 9 O 3.194039 -0.031779 22.758129 ( 0.0000, 0.0000, 0.0000) 10 O 1.237104 1.544150 21.446331 ( 0.0000, 0.0000, 0.0000) 11 O 5.141318 1.547014 21.471484 ( 0.0000, 0.0000, 0.0000) 12 O 0.019226 -0.023338 25.860688 ( 0.0000, 0.0000, 0.0000) 13 O 4.362463 1.595132 24.615266 ( 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 3.200111 3.082250 20.173772 ( 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 -0.014854 3.136064 23.403907 ( 0.0000, 0.0000, 0.0000) 23 O 3.159263 3.168981 22.761584 ( 0.0000, 0.0000, 0.0000) 24 O 1.243255 4.656334 21.392644 ( 0.0000, 0.0000, 0.0000) 25 O 5.152368 4.662140 21.423339 ( 0.0000, 0.0000, 0.0000) 26 O 0.014919 3.071973 25.826499 ( 0.0000, 0.0000, 0.0000) 27 O 4.282346 4.733511 24.772693 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200316 6.216175 20.158967 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.056771 6.169361 23.415739 ( 0.0000, 0.0000, 0.0000) 37 O 3.195033 6.213740 22.614717 ( 0.0000, 0.0000, 0.0000) 38 O 1.240209 7.761858 21.402849 ( 0.0000, 0.0000, 0.0000) 39 O 5.147085 7.759448 21.413412 ( 0.0000, 0.0000, 0.0000) 40 O 0.195859 6.144181 25.808303 ( 0.0000, 0.0000, 0.0000) 41 O 4.556987 7.742611 24.670449 ( 0.0000, 0.0000, 0.0000) 42 O 2.042316 7.650298 24.745496 ( 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 -0.006825 -0.009961 21.438343 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187166 1.551115 21.469975 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197913 0.006720 24.832683 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.056708 1.509861 24.698712 ( 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 -0.001228 3.101583 21.449719 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191165 4.622062 21.391871 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.077745 3.110037 24.829370 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.073739 4.613811 24.784241 ( 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 0.002075 6.206637 21.437691 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193323 7.818519 21.385709 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.114795 7.763721 24.736122 ( 0.0000, 0.0000, 0.0000) 69 O 2.711245 3.499476 26.437080 ( 0.0000, 0.0000, 0.0000) 70 O 3.265895 -0.053441 26.538454 ( 0.0000, 0.0000, 0.0000) 71 O 1.927327 1.517272 24.669806 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.411674 6.365515 24.407322 ( 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 21:33:25 -2.35 +inf -523.970802 3 1 iter: 2 21:34:24 -1.64 -2.20 -587.688222 35 1 iter: 3 21:35:23 -1.83 -1.27 -523.341430 36 1 iter: 4 21:36:21 -2.63 -2.58 -523.301163 3 1 iter: 5 21:37:20 -3.28 -2.74 -523.258252 3 1 iter: 6 21:38:18 -3.72 -3.03 -523.253529 3 1 iter: 7 21:39:17 -4.10 -3.29 -523.250821 2 1 iter: 8 21:40:13 -4.22 -3.36 -523.261239 3 1 iter: 9 21:41:07 -5.00 -3.23 -523.251047 2 1 iter: 10 21:42:05 -5.03 -3.60 -523.254264 2 1 iter: 11 21:43:03 -5.05 -3.59 -523.257787 3 1 iter: 12 21:44:08 -5.14 -3.23 -523.255525 3 1 iter: 13 21:45:06 -5.39 -3.47 -523.250893 2 1 iter: 14 21:46:05 -5.79 -4.01 -523.252031 2 1 iter: 15 21:47:03 -5.96 -3.82 -523.250105 2 1 iter: 16 21:48:02 -6.49 -4.14 -523.250392 2 1 iter: 17 21:49:01 -6.68 -4.23 -523.250437 2 1 iter: 18 21:49:59 -6.89 -4.31 -523.250538 2 1 iter: 19 21:50:58 -6.89 -4.10 -523.250117 2 1 iter: 20 21:51:56 -7.04 -4.21 -523.250786 2 1 iter: 21 21:52:55 -7.31 -4.59 -523.250429 2 1 iter: 22 21:53:54 -7.29 -4.49 -523.250532 2 1 iter: 23 21:54:52 -7.33 -4.61 -523.250706 2 1 iter: 24 21:55:49 -7.68 -4.75 -523.250602 2 1 Converged after 24 iterations. Dipole moment: (-68.509129, -36.900445, -0.237536) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +409.587587 Potential: -570.674199 External: +0.000000 XC: -384.324410 Entropy (-ST): -1.821760 Local: +23.071300 -------------------------- Free energy: -524.161482 Extrapolated: -523.250602 Dipole-layer corrected work functions: 5.684055, 6.404719 eV Fermi level: -6.04439 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11274 0.44302 0 336 -6.08581 0.40140 0 337 -6.02844 0.30681 0 338 -5.97777 0.22624 1 335 -6.10888 0.43724 1 336 -6.06766 0.37194 1 337 -6.05058 0.34366 1 338 -6.01770 0.28912 No gap Forces in eV/Ang: 0 O 0.00160 -0.00724 -0.33465 1 O -0.00818 -0.02558 0.52349 2 O -0.45497 -0.00180 -0.66234 3 O 0.45163 0.00169 -0.66199 4 O 0.00600 -0.00814 0.05647 5 O -0.05141 0.04402 0.51814 6 O 0.01166 0.01053 -0.07575 7 O -0.00873 0.00865 -0.06373 8 O 0.04798 0.01635 -0.02011 9 O -0.07435 -0.06595 0.00132 10 O 0.02382 0.02948 -0.00161 11 O 0.01097 0.05802 -0.03631 12 O 0.04226 -0.02468 -0.00577 13 O 0.02971 -0.07414 0.00971 14 O 0.00031 -0.00263 -0.33346 15 O -0.00262 0.01462 0.52009 16 O -0.44726 0.00239 -0.66161 17 O 0.45526 0.00131 -0.66288 18 O -0.03203 0.01914 0.00643 19 O -0.04168 -0.09738 0.55418 20 O -0.03146 -0.01259 -0.00670 21 O 0.02824 -0.01773 -0.01505 22 O 0.05002 0.03935 -0.00124 23 O 0.09884 -0.07698 -0.01294 24 O -0.00429 -0.00970 0.05863 25 O -0.04681 -0.01426 -0.03856 26 O -0.06284 -0.00645 0.04515 27 O 0.00647 0.12542 -0.11947 28 O 0.00129 -0.00234 -0.33038 29 O 0.00558 -0.00412 0.42446 30 O -0.45122 -0.00048 -0.66580 31 O 0.45206 -0.00335 -0.66310 32 O -0.01290 -0.03737 -0.00561 33 O -0.04087 -0.00288 0.38552 34 O -0.02425 0.00411 -0.01915 35 O 0.02859 0.00233 -0.01248 36 O -0.00084 -0.07378 -0.03373 37 O 0.01567 0.06981 0.08226 38 O -0.00796 0.01412 0.05547 39 O 0.02956 -0.02110 0.02879 40 O -0.04140 0.06463 0.01083 41 O -0.25592 0.00489 0.04069 42 O 0.04685 0.03130 0.04965 43 O -0.00623 0.00866 1.42363 44 O 0.00255 -0.00561 1.41433 45 O 0.00287 -0.00374 1.39977 46 Ru 0.00030 -0.00490 1.63698 47 Ru 0.01039 0.00375 -2.41715 48 Ru 0.01365 0.16103 0.07225 49 Ru -0.00229 0.02523 -0.26924 50 Ru 0.02582 0.02749 0.01924 51 Ru 0.00311 -0.03356 0.01147 52 Ru 0.17576 -0.00223 -0.05055 53 Ru -0.02340 0.05764 0.04632 54 Ru -0.00224 0.00167 1.63579 55 Ru -0.01449 0.01508 -2.35896 56 Ru 0.02308 -0.13374 0.15163 57 Ru 0.00123 0.01877 -0.26549 58 Ru 0.00030 0.01260 -0.01001 59 Ru -0.00980 -0.05076 -0.02470 60 Ru 0.04228 -0.07981 -0.05819 61 Ru 0.11083 -0.02349 -0.01027 62 Ru -0.00128 0.00287 1.63685 63 Ru 0.00068 -0.01641 -2.36636 64 Ru -0.00034 0.02249 0.15607 65 Ru -0.00435 -0.03216 -0.29185 66 Ru -0.01675 -0.00948 -0.01975 67 Ru 0.00469 0.04010 -0.01279 68 Ru -0.09921 0.04648 0.01847 69 O -0.09905 0.09610 -0.12389 70 O 0.00873 -0.01838 0.00285 71 O 0.00728 -0.15430 0.03474 72 Ti -0.01558 0.08206 -0.08952 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198542 0.026378 20.163266 ( 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 0.029483 -0.045384 23.397043 ( 0.0000, 0.0000, 0.0000) 9 O 3.194945 -0.031258 22.760155 ( 0.0000, 0.0000, 0.0000) 10 O 1.237336 1.543027 21.444083 ( 0.0000, 0.0000, 0.0000) 11 O 5.140920 1.547643 21.468805 ( 0.0000, 0.0000, 0.0000) 12 O 0.026230 -0.027649 25.860064 ( 0.0000, 0.0000, 0.0000) 13 O 4.360353 1.592560 24.619393 ( 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 3.199466 3.082276 20.171630 ( 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 -0.018198 3.134318 23.404833 ( 0.0000, 0.0000, 0.0000) 23 O 3.161357 3.169019 22.761969 ( 0.0000, 0.0000, 0.0000) 24 O 1.240374 4.655379 21.394719 ( 0.0000, 0.0000, 0.0000) 25 O 5.151856 4.660511 21.422007 ( 0.0000, 0.0000, 0.0000) 26 O 0.003941 3.073800 25.827950 ( 0.0000, 0.0000, 0.0000) 27 O 4.284715 4.732656 24.768032 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200214 6.216212 20.159180 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.054026 6.167081 23.414288 ( 0.0000, 0.0000, 0.0000) 37 O 3.197606 6.211584 22.613071 ( 0.0000, 0.0000, 0.0000) 38 O 1.240908 7.761046 21.404064 ( 0.0000, 0.0000, 0.0000) 39 O 5.147352 7.759918 21.411856 ( 0.0000, 0.0000, 0.0000) 40 O 0.196576 6.142356 25.810139 ( 0.0000, 0.0000, 0.0000) 41 O 4.560552 7.747329 24.667604 ( 0.0000, 0.0000, 0.0000) 42 O 2.046212 7.645992 24.747461 ( 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 -0.006437 -0.010171 21.437676 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187688 1.551380 21.468986 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201279 0.005423 24.832674 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.052688 1.509779 24.702561 ( 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 -0.002609 3.100329 21.450390 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189018 4.620992 21.390497 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.082297 3.112515 24.823525 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.074330 4.614491 24.781799 ( 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 0.001259 6.206377 21.436817 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194427 7.818264 21.387182 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.117269 7.762169 24.736012 ( 0.0000, 0.0000, 0.0000) 69 O 2.682757 3.522033 26.420359 ( 0.0000, 0.0000, 0.0000) 70 O 3.273814 -0.059787 26.538300 ( 0.0000, 0.0000, 0.0000) 71 O 1.929051 1.519542 24.674794 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.414223 6.368842 24.403759 ( 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 21:57:55 -2.37 +inf -523.864416 3 1 iter: 2 21:58:54 -1.72 -2.23 -580.816490 3 1 iter: 3 21:59:52 -1.92 -1.30 -523.318764 30 1 iter: 4 22:00:50 -2.75 -2.68 -523.276181 3 1 iter: 5 22:01:49 -3.29 -2.90 -523.258815 3 1 iter: 6 22:02:47 -3.77 -3.07 -523.258260 3 1 iter: 7 22:03:45 -4.15 -3.31 -523.256047 2 1 iter: 8 22:04:44 -4.29 -3.44 -523.263974 3 1 iter: 9 22:05:42 -5.03 -3.31 -523.256553 2 1 iter: 10 22:06:41 -5.02 -3.66 -523.259710 2 1 iter: 11 22:07:39 -4.99 -3.58 -523.259154 3 1 iter: 12 22:08:38 -5.41 -3.47 -523.258536 3 1 iter: 13 22:09:36 -5.71 -3.73 -523.255927 2 1 iter: 14 22:10:34 -6.12 -4.11 -523.257171 2 1 iter: 15 22:11:33 -6.16 -3.92 -523.255934 2 1 iter: 16 22:12:31 -6.49 -4.25 -523.255819 2 1 iter: 17 22:13:30 -6.72 -4.19 -523.256114 2 1 iter: 18 22:14:29 -6.89 -4.34 -523.255908 2 1 iter: 19 22:15:25 -6.90 -4.13 -523.255647 2 1 iter: 20 22:16:18 -7.08 -4.28 -523.256637 2 1 iter: 21 22:17:16 -7.18 -4.47 -523.256043 2 1 iter: 22 22:18:15 -7.23 -4.55 -523.256115 2 1 iter: 23 22:19:13 -7.34 -4.75 -523.256417 2 1 iter: 24 22:20:11 -7.76 -4.53 -523.256117 2 1 Converged after 24 iterations. Dipole moment: (-68.290139, -36.009461, -0.238729) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +409.828189 Potential: -570.844317 External: +0.000000 XC: -384.398981 Entropy (-ST): -1.824899 Local: +23.071442 -------------------------- Free energy: -524.168567 Extrapolated: -523.256117 Dipole-layer corrected work functions: 5.683901, 6.408186 eV Fermi level: -6.04604 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11553 0.44471 0 336 -6.08614 0.39927 0 337 -6.02708 0.30183 0 338 -5.97999 0.22708 1 335 -6.10816 0.43365 1 336 -6.07004 0.37314 1 337 -6.05191 0.34311 1 338 -6.01990 0.29001 No gap Forces in eV/Ang: 0 O 0.00147 -0.00694 -0.33453 1 O -0.00816 -0.02577 0.52550 2 O -0.45482 -0.00171 -0.66236 3 O 0.45171 0.00171 -0.66195 4 O 0.01168 0.00621 0.02288 5 O -0.05105 0.04048 0.51279 6 O 0.01095 0.00795 -0.07414 7 O -0.00893 0.00512 -0.06393 8 O 0.03091 0.00418 -0.04053 9 O -0.08341 -0.07385 -0.02880 10 O 0.02609 0.05229 0.01523 11 O 0.01124 0.02864 -0.01567 12 O 0.02286 0.00568 0.00669 13 O 0.10877 -0.04340 0.00576 14 O 0.00022 -0.00283 -0.33243 15 O -0.00258 0.01530 0.51997 16 O -0.44722 0.00231 -0.66154 17 O 0.45508 0.00126 -0.66291 18 O -0.03582 0.01337 0.03218 19 O -0.04043 -0.09631 0.55328 20 O -0.03132 -0.01150 -0.00781 21 O 0.02778 -0.01652 -0.01502 22 O 0.07369 0.01496 -0.00270 23 O 0.09646 -0.10031 -0.02928 24 O 0.02727 -0.00925 0.05746 25 O -0.05239 -0.01022 -0.03762 26 O -0.02569 -0.02069 0.02986 27 O 0.01553 0.15967 -0.11280 28 O 0.00105 -0.00322 -0.33078 29 O 0.00494 -0.00350 0.42520 30 O -0.45113 -0.00054 -0.66574 31 O 0.45207 -0.00339 -0.66297 32 O -0.01694 -0.04401 -0.01117 33 O -0.03813 -0.00424 0.38058 34 O -0.02467 0.00452 -0.01864 35 O 0.02849 0.00298 -0.01257 36 O 0.01698 -0.04134 -0.01423 37 O -0.00374 0.08804 0.07803 38 O -0.01571 0.01500 0.05467 39 O 0.03218 -0.02384 0.04522 40 O -0.04314 0.07057 -0.01572 41 O -0.27812 -0.04714 0.01710 42 O 0.00633 0.04554 0.03671 43 O -0.00643 0.00843 1.42467 44 O 0.00257 -0.00577 1.41520 45 O 0.00289 -0.00275 1.40076 46 Ru 0.00013 -0.00477 1.63746 47 Ru 0.01016 0.00454 -2.41686 48 Ru 0.01254 0.15783 0.08514 49 Ru 0.00021 0.02751 -0.26986 50 Ru 0.03189 0.03065 0.03652 51 Ru -0.01685 -0.04821 0.02048 52 Ru 0.14775 0.04129 -0.02957 53 Ru -0.06679 0.03500 0.02118 54 Ru -0.00228 0.00180 1.63599 55 Ru -0.01444 0.01424 -2.35877 56 Ru 0.02375 -0.13465 0.13293 57 Ru 0.00166 0.01643 -0.26537 58 Ru 0.00850 0.01270 -0.01931 59 Ru 0.00562 -0.03615 -0.02430 60 Ru -0.05093 -0.05853 -0.02869 61 Ru 0.09292 -0.01261 0.02892 62 Ru -0.00132 0.00264 1.63729 63 Ru 0.00095 -0.01692 -2.36536 64 Ru 0.00161 0.02289 0.15756 65 Ru -0.00373 -0.03106 -0.29360 66 Ru -0.02287 -0.01610 -0.01967 67 Ru -0.01164 0.03943 -0.02765 68 Ru -0.08243 0.03736 0.01150 69 O -0.05876 0.07206 -0.12131 70 O -0.01058 -0.01589 0.00827 71 O 0.02531 -0.20909 0.02852 72 Ti 0.04084 0.04220 -0.05364 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198493 0.025493 20.165484 ( 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 0.032970 -0.043973 23.396896 ( 0.0000, 0.0000, 0.0000) 9 O 3.193552 -0.032726 22.761343 ( 0.0000, 0.0000, 0.0000) 10 O 1.237982 1.543240 21.442733 ( 0.0000, 0.0000, 0.0000) 11 O 5.140742 1.548998 21.466586 ( 0.0000, 0.0000, 0.0000) 12 O 0.031442 -0.030733 25.859599 ( 0.0000, 0.0000, 0.0000) 13 O 4.359547 1.590055 24.621942 ( 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 3.198231 3.082596 20.170637 ( 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 -0.018789 3.133748 23.405458 ( 0.0000, 0.0000, 0.0000) 23 O 3.164693 3.166934 22.761701 ( 0.0000, 0.0000, 0.0000) 24 O 1.238798 4.654525 21.397304 ( 0.0000, 0.0000, 0.0000) 25 O 5.150479 4.659207 21.420244 ( 0.0000, 0.0000, 0.0000) 26 O -0.003921 3.074252 25.829822 ( 0.0000, 0.0000, 0.0000) 27 O 4.286109 4.735076 24.762637 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199781 6.215289 20.159222 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.052920 6.163720 23.412647 ( 0.0000, 0.0000, 0.0000) 37 O 3.199258 6.212041 22.612378 ( 0.0000, 0.0000, 0.0000) 38 O 1.241040 7.760818 21.406094 ( 0.0000, 0.0000, 0.0000) 39 O 5.148194 7.759601 21.411803 ( 0.0000, 0.0000, 0.0000) 40 O 0.197005 6.142143 25.811104 ( 0.0000, 0.0000, 0.0000) 41 O 4.559020 7.752399 24.666519 ( 0.0000, 0.0000, 0.0000) 42 O 2.049538 7.644598 24.749795 ( 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 -0.005657 -0.009653 21.437692 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187976 1.550873 21.468664 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206432 0.003997 24.832023 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.050364 1.510300 24.705975 ( 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 -0.003449 3.099876 21.450631 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187282 4.619626 21.389484 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.084286 3.112624 24.819051 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.072783 4.614646 24.780140 ( 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 0.000431 6.205789 21.435988 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195054 7.818535 21.387957 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.117848 7.761665 24.736164 ( 0.0000, 0.0000, 0.0000) 69 O 2.660393 3.540867 26.405691 ( 0.0000, 0.0000, 0.0000) 70 O 3.279405 -0.065333 26.537605 ( 0.0000, 0.0000, 0.0000) 71 O 1.930599 1.516301 24.678814 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.415771 6.372416 24.400050 ( 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 22:22:23 -2.54 +inf -523.846796 3 1 iter: 2 22:23:21 -1.75 -2.23 -578.834943 3 1 iter: 3 22:24:19 -1.94 -1.30 -523.323786 35 1 iter: 4 22:25:18 -2.76 -2.68 -523.285426 3 1 iter: 5 22:26:16 -3.33 -2.92 -523.268451 3 1 iter: 6 22:27:15 -3.80 -3.05 -523.266449 3 1 iter: 7 22:28:13 -4.15 -3.31 -523.263931 2 1 iter: 8 22:29:11 -4.27 -3.47 -523.274964 3 1 iter: 9 22:30:09 -5.05 -3.23 -523.264606 2 1 iter: 10 22:31:07 -5.16 -3.70 -523.266188 2 1 iter: 11 22:32:03 -5.12 -3.76 -523.269956 3 1 iter: 12 22:32:57 -5.30 -3.31 -523.268033 3 1 iter: 13 22:33:55 -5.57 -3.58 -523.264491 2 1 iter: 14 22:34:53 -6.01 -4.10 -523.264906 2 1 iter: 15 22:35:52 -6.08 -4.07 -523.263902 2 1 iter: 16 22:36:50 -6.56 -4.21 -523.264006 2 1 iter: 17 22:37:48 -6.70 -4.28 -523.264107 2 1 iter: 18 22:38:47 -6.87 -4.26 -523.264253 2 1 iter: 19 22:39:45 -7.19 -4.50 -523.264100 2 1 iter: 20 22:40:43 -7.09 -4.36 -523.265062 2 1 iter: 21 22:41:42 -7.50 -4.31 -523.264429 2 1 Converged after 21 iterations. Dipole moment: (-68.330145, -35.126456, -0.239827) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +410.240245 Potential: -571.165953 External: +0.000000 XC: -384.494548 Entropy (-ST): -1.825630 Local: +23.068642 -------------------------- Free energy: -524.177245 Extrapolated: -523.264429 Dipole-layer corrected work functions: 5.682881, 6.410496 eV Fermi level: -6.04669 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11669 0.44546 0 336 -6.08656 0.39892 0 337 -6.02534 0.29788 0 338 -5.98038 0.22670 1 335 -6.10730 0.43137 1 336 -6.07133 0.37419 1 337 -6.05261 0.34319 1 338 -6.02093 0.29064 No gap Forces in eV/Ang: 0 O 0.00131 -0.00641 -0.33303 1 O -0.00817 -0.02617 0.52758 2 O -0.45433 -0.00178 -0.66160 3 O 0.45141 0.00157 -0.66103 4 O 0.01277 0.01655 -0.01779 5 O -0.04918 0.03867 0.51587 6 O 0.00989 0.00612 -0.07020 7 O -0.00866 0.00195 -0.06212 8 O 0.02503 0.00860 -0.03513 9 O -0.06382 -0.05792 -0.04553 10 O 0.01980 0.05305 0.02388 11 O 0.00985 -0.00589 0.00306 12 O 0.00282 0.02981 0.01238 13 O 0.16114 -0.01245 0.00333 14 O 0.00012 -0.00250 -0.33066 15 O -0.00225 0.01575 0.52087 16 O -0.44688 0.00234 -0.66078 17 O 0.45460 0.00131 -0.66210 18 O -0.03205 0.00010 0.04105 19 O -0.03887 -0.09321 0.55159 20 O -0.03131 -0.01123 -0.00784 21 O 0.02712 -0.01596 -0.01497 22 O 0.07871 -0.00844 -0.00099 23 O 0.07634 -0.10005 -0.02602 24 O 0.04042 -0.00455 0.04888 25 O -0.03658 -0.00945 -0.03327 26 O -0.04388 -0.02400 0.02334 27 O 0.03357 0.12421 -0.10320 28 O 0.00091 -0.00392 -0.32982 29 O 0.00457 -0.00308 0.42607 30 O -0.45055 -0.00053 -0.66490 31 O 0.45173 -0.00330 -0.66204 32 O -0.01889 -0.03807 -0.01035 33 O -0.03567 -0.00557 0.37944 34 O -0.02572 0.00483 -0.01550 35 O 0.02889 0.00394 -0.01035 36 O 0.01484 -0.00841 0.00786 37 O -0.01506 0.06586 0.02896 38 O -0.01880 0.00865 0.04584 39 O 0.02606 -0.01199 0.04671 40 O -0.05140 0.06909 -0.03703 41 O -0.16060 -0.04221 -0.00633 42 O -0.04820 0.02315 0.02164 43 O -0.00626 0.00826 1.42780 44 O 0.00245 -0.00617 1.41854 45 O 0.00293 -0.00167 1.40396 46 Ru -0.00005 -0.00474 1.63753 47 Ru 0.00984 0.00459 -2.41042 48 Ru 0.01244 0.15605 0.09831 49 Ru 0.00185 0.02677 -0.26854 50 Ru 0.02814 0.02707 0.04180 51 Ru -0.02847 -0.04948 0.02399 52 Ru 0.04472 0.06447 0.01532 53 Ru -0.07749 -0.00392 -0.01215 54 Ru -0.00225 0.00188 1.63615 55 Ru -0.01440 0.01384 -2.35245 56 Ru 0.02276 -0.13421 0.12477 57 Ru 0.00257 0.01486 -0.26454 58 Ru 0.01325 0.01096 -0.02024 59 Ru 0.02065 -0.00538 -0.00610 60 Ru -0.09422 -0.03403 -0.02269 61 Ru 0.05560 -0.00024 0.06653 62 Ru -0.00132 0.00257 1.63753 63 Ru 0.00063 -0.01671 -2.35819 64 Ru 0.00300 0.02100 0.16153 65 Ru -0.00341 -0.02921 -0.29288 66 Ru -0.02038 -0.01694 -0.00854 67 Ru -0.02490 0.02192 -0.03611 68 Ru -0.05753 0.02130 -0.00077 69 O -0.03739 0.08094 -0.14486 70 O -0.01007 -0.01768 0.00461 71 O 0.04074 -0.16126 0.03457 72 Ti 0.05356 -0.01858 0.00038 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198424 0.024753 20.167143 ( 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 0.036958 -0.042341 23.396661 ( 0.0000, 0.0000, 0.0000) 9 O 3.192486 -0.033933 22.762223 ( 0.0000, 0.0000, 0.0000) 10 O 1.238512 1.543420 21.441268 ( 0.0000, 0.0000, 0.0000) 11 O 5.140424 1.549691 21.464655 ( 0.0000, 0.0000, 0.0000) 12 O 0.037478 -0.034099 25.859421 ( 0.0000, 0.0000, 0.0000) 13 O 4.359495 1.588483 24.625650 ( 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 3.196975 3.082737 20.169776 ( 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 -0.019910 3.132156 23.406137 ( 0.0000, 0.0000, 0.0000) 23 O 3.167795 3.164783 22.761373 ( 0.0000, 0.0000, 0.0000) 24 O 1.237245 4.653471 21.399795 ( 0.0000, 0.0000, 0.0000) 25 O 5.149150 4.657693 21.418584 ( 0.0000, 0.0000, 0.0000) 26 O -0.013468 3.074514 25.831280 ( 0.0000, 0.0000, 0.0000) 27 O 4.289294 4.737220 24.757136 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199310 6.214384 20.159186 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.051362 6.160881 23.411195 ( 0.0000, 0.0000, 0.0000) 37 O 3.201086 6.212181 22.611223 ( 0.0000, 0.0000, 0.0000) 38 O 1.241120 7.760308 21.408055 ( 0.0000, 0.0000, 0.0000) 39 O 5.149002 7.759405 21.411681 ( 0.0000, 0.0000, 0.0000) 40 O 0.197899 6.141837 25.811905 ( 0.0000, 0.0000, 0.0000) 41 O 4.559478 7.757499 24.663798 ( 0.0000, 0.0000, 0.0000) 42 O 2.053556 7.642140 24.751767 ( 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 -0.004870 -0.009290 21.437862 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187947 1.550157 21.468355 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211318 0.003264 24.832004 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.048512 1.509992 24.709313 ( 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 -0.004366 3.099110 21.450856 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185641 4.618572 21.388360 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.084950 3.113926 24.813824 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.072759 4.614975 24.778884 ( 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 -0.000563 6.205050 21.435091 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195496 7.818760 21.388534 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.119676 7.760751 24.736105 ( 0.0000, 0.0000, 0.0000) 69 O 2.633053 3.564052 26.387941 ( 0.0000, 0.0000, 0.0000) 70 O 3.286368 -0.072191 26.537006 ( 0.0000, 0.0000, 0.0000) 71 O 1.932358 1.513171 24.683755 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.419188 6.375374 24.396457 ( 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 22:43:53 -2.43 +inf -523.325390 3 1 iter: 2 22:44:52 -2.55 -2.66 -530.408546 4 1 iter: 3 22:45:50 -2.77 -1.69 -523.292093 3 1 iter: 4 22:46:49 -3.61 -2.91 -523.293606 3 1 iter: 5 22:47:47 -4.13 -3.05 -523.277316 3 1 iter: 6 22:48:42 -4.39 -3.23 -523.270168 2 1 iter: 7 22:49:37 -5.04 -3.59 -523.272583 2 1 iter: 8 22:50:30 -5.09 -3.52 -523.269951 2 1 iter: 9 22:51:22 -5.07 -3.77 -523.269165 2 1 iter: 10 22:52:16 -5.31 -3.79 -523.268672 2 1 iter: 11 22:53:15 -5.51 -3.65 -523.276898 2 1 iter: 12 22:54:16 -5.75 -3.33 -523.270170 2 1 iter: 13 22:55:17 -5.99 -3.87 -523.269754 2 1 iter: 14 22:56:18 -6.42 -4.03 -523.269359 2 1 iter: 15 22:57:18 -6.74 -4.19 -523.269970 2 1 iter: 16 22:58:19 -6.76 -4.24 -523.269302 2 1 iter: 17 22:59:20 -6.86 -4.29 -523.269449 2 1 iter: 18 23:00:20 -6.79 -4.28 -523.269796 2 1 iter: 19 23:01:20 -6.80 -4.36 -523.269721 2 1 iter: 20 23:02:21 -7.17 -4.56 -523.269349 2 1 iter: 21 23:03:22 -7.43 -4.62 -523.269710 2 1 Converged after 21 iterations. Dipole moment: (-68.197632, -34.193745, -0.239783) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +410.586990 Potential: -571.422970 External: +0.000000 XC: -384.589404 Entropy (-ST): -1.826656 Local: +23.069001 -------------------------- Free energy: -524.183038 Extrapolated: -523.269710 Dipole-layer corrected work functions: 5.683045, 6.410526 eV Fermi level: -6.04679 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11795 0.44717 0 336 -6.08635 0.39842 0 337 -6.02312 0.29407 0 338 -5.98045 0.22665 1 335 -6.10608 0.42936 1 336 -6.07179 0.37479 1 337 -6.05224 0.34242 1 338 -6.02110 0.29075 No gap Forces in eV/Ang: 0 O 0.00113 -0.00602 -0.33240 1 O -0.00833 -0.02639 0.52981 2 O -0.45433 -0.00166 -0.66170 3 O 0.45160 0.00166 -0.66096 4 O 0.01323 0.02493 -0.06040 5 O -0.04815 0.03695 0.51815 6 O 0.00907 0.00498 -0.06791 7 O -0.00870 -0.00038 -0.06197 8 O 0.01538 0.01525 -0.02426 9 O -0.04835 -0.04030 -0.06196 10 O 0.01510 0.05466 0.03603 11 O 0.00758 -0.03762 0.02235 12 O -0.04703 0.06850 0.01595 13 O 0.20417 0.03472 -0.01429 14 O 0.00009 -0.00234 -0.33002 15 O -0.00179 0.01635 0.52235 16 O -0.44696 0.00230 -0.66087 17 O 0.45453 0.00129 -0.66214 18 O -0.02395 -0.01291 0.05054 19 O -0.03846 -0.09137 0.55058 20 O -0.03145 -0.01128 -0.00844 21 O 0.02655 -0.01578 -0.01575 22 O 0.08592 -0.01953 0.00183 23 O 0.06621 -0.10288 -0.03497 24 O 0.05585 0.00514 0.03635 25 O -0.02127 -0.00175 -0.01848 26 O -0.00409 -0.03209 0.00837 27 O 0.02392 0.10349 -0.09139 28 O 0.00076 -0.00478 -0.33013 29 O 0.00418 -0.00311 0.42738 30 O -0.45043 -0.00070 -0.66488 31 O 0.45182 -0.00338 -0.66193 32 O -0.01845 -0.02696 -0.01249 33 O -0.03420 -0.00727 0.37617 34 O -0.02633 0.00482 -0.01388 35 O 0.02907 0.00456 -0.01002 36 O 0.02263 0.02308 0.02786 37 O -0.03039 0.04528 -0.00041 38 O -0.01945 0.00496 0.03194 39 O 0.01727 -0.00168 0.04808 40 O -0.05014 0.06306 -0.05058 41 O -0.08866 -0.05598 -0.01680 42 O -0.10093 0.02616 0.00717 43 O -0.00623 0.00842 1.42780 44 O 0.00230 -0.00620 1.41861 45 O 0.00299 -0.00130 1.40380 46 Ru -0.00021 -0.00464 1.63763 47 Ru 0.00956 0.00488 -2.41086 48 Ru 0.01296 0.15501 0.10439 49 Ru 0.00341 0.02663 -0.26951 50 Ru 0.02541 0.02220 0.04172 51 Ru -0.03217 -0.04821 0.02368 52 Ru -0.02463 0.06947 0.03495 53 Ru -0.07579 -0.02757 -0.03501 54 Ru -0.00225 0.00222 1.63646 55 Ru -0.01442 0.01369 -2.35315 56 Ru 0.02183 -0.13410 0.11550 57 Ru 0.00332 0.01294 -0.26686 58 Ru 0.01469 0.01214 -0.01838 59 Ru 0.03102 0.01476 0.00736 60 Ru -0.12976 -0.00657 -0.03807 61 Ru 0.04451 0.00299 0.08636 62 Ru -0.00129 0.00217 1.63787 63 Ru 0.00042 -0.01692 -2.35783 64 Ru 0.00437 0.01850 0.16064 65 Ru -0.00325 -0.02674 -0.29520 66 Ru -0.01749 -0.01934 0.00185 67 Ru -0.03159 0.00286 -0.03761 68 Ru -0.03650 0.01057 -0.01404 69 O 0.01565 0.02675 -0.14988 70 O -0.02636 -0.01245 0.02302 71 O 0.05439 -0.13487 0.03068 72 Ti 0.05434 -0.05313 0.04581 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198710 0.024806 20.167327 ( 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 0.039058 -0.041319 23.395890 ( 0.0000, 0.0000, 0.0000) 9 O 3.190009 -0.036159 22.761411 ( 0.0000, 0.0000, 0.0000) 10 O 1.239310 1.545014 21.441580 ( 0.0000, 0.0000, 0.0000) 11 O 5.140596 1.550096 21.463945 ( 0.0000, 0.0000, 0.0000) 12 O 0.038751 -0.033975 25.859337 ( 0.0000, 0.0000, 0.0000) 13 O 4.363217 1.587756 24.626276 ( 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 3.195622 3.082766 20.170534 ( 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 -0.017636 3.132000 23.406344 ( 0.0000, 0.0000, 0.0000) 23 O 3.171461 3.160786 22.760353 ( 0.0000, 0.0000, 0.0000) 24 O 1.237830 4.653186 21.402184 ( 0.0000, 0.0000, 0.0000) 25 O 5.147775 4.657062 21.417071 ( 0.0000, 0.0000, 0.0000) 26 O -0.017242 3.073689 25.832787 ( 0.0000, 0.0000, 0.0000) 27 O 4.291124 4.741360 24.752039 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198586 6.213039 20.158936 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.051369 6.159152 23.410665 ( 0.0000, 0.0000, 0.0000) 37 O 3.201221 6.214179 22.611043 ( 0.0000, 0.0000, 0.0000) 38 O 1.240643 7.760477 21.410164 ( 0.0000, 0.0000, 0.0000) 39 O 5.150034 7.759009 21.413064 ( 0.0000, 0.0000, 0.0000) 40 O 0.196415 6.143887 25.811385 ( 0.0000, 0.0000, 0.0000) 41 O 4.555149 7.759880 24.663753 ( 0.0000, 0.0000, 0.0000) 42 O 2.053449 7.643044 24.753255 ( 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 -0.003826 -0.008298 21.438879 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187601 1.548746 21.468875 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.214164 0.003245 24.832302 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.048927 1.510181 24.710445 ( 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 -0.004334 3.099442 21.450524 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185445 4.617980 21.388188 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.083285 3.113011 24.811070 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.070047 4.614914 24.779741 ( 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 -0.001289 6.204320 21.434786 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195137 7.819142 21.388013 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.118023 7.761206 24.736133 ( 0.0000, 0.0000, 0.0000) 69 O 2.624558 3.572398 26.377665 ( 0.0000, 0.0000, 0.0000) 70 O 3.288021 -0.074936 26.536829 ( 0.0000, 0.0000, 0.0000) 71 O 1.934141 1.507108 24.686093 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.419562 6.375910 24.395095 ( 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 23:05:36 -2.97 +inf -523.285038 3 1 iter: 2 23:06:36 -3.76 -3.18 -523.350902 3 1 iter: 3 23:07:37 -3.96 -2.68 -523.346267 3 1 iter: 4 23:08:38 -4.35 -2.58 -523.283199 3 1 iter: 5 23:09:38 -5.00 -3.42 -523.277400 3 1 iter: 6 23:10:38 -5.31 -3.63 -523.274740 2 1 iter: 7 23:11:39 -5.65 -3.56 -523.275978 2 1 iter: 8 23:12:40 -5.73 -3.90 -523.275528 2 1 iter: 9 23:13:40 -5.58 -3.86 -523.277159 2 1 iter: 10 23:14:41 -5.81 -3.90 -523.276641 2 1 iter: 11 23:15:41 -6.31 -3.97 -523.276458 2 1 iter: 12 23:16:41 -6.79 -4.35 -523.275828 2 1 iter: 13 23:17:42 -7.28 -4.39 -523.276263 2 1 iter: 14 23:18:42 -7.16 -4.51 -523.275897 2 1 iter: 15 23:19:42 -7.44 -4.60 -523.275865 2 1 Converged after 15 iterations. Dipole moment: (-68.338966, -33.923016, -0.237201) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.082186 Potential: -571.830044 External: +0.000000 XC: -384.679749 Entropy (-ST): -1.826342 Local: +23.064913 -------------------------- Free energy: -524.189036 Extrapolated: -523.275865 Dipole-layer corrected work functions: 5.683812, 6.403459 eV Fermi level: -6.04364 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11453 0.44677 0 336 -6.08418 0.40000 0 337 -6.01960 0.29347 0 338 -5.97730 0.22666 1 335 -6.10321 0.42979 1 336 -6.06916 0.37564 1 337 -6.04865 0.34169 1 338 -6.01764 0.29025 No gap Forces in eV/Ang: 0 O 0.00116 -0.00587 -0.33286 1 O -0.00879 -0.02617 0.52913 2 O -0.45526 -0.00157 -0.66218 3 O 0.45261 0.00175 -0.66125 4 O 0.00695 0.01990 -0.07582 5 O -0.04436 0.03696 0.52570 6 O 0.00791 0.00590 -0.06757 7 O -0.00811 -0.00095 -0.06296 8 O 0.00452 0.01402 -0.00575 9 O -0.01999 -0.01460 -0.04949 10 O 0.00268 0.03590 0.02993 11 O 0.00676 -0.04964 0.02771 12 O -0.05808 0.05554 0.02240 13 O 0.15631 0.03294 -0.00071 14 O 0.00008 -0.00203 -0.33111 15 O -0.00109 0.01638 0.52282 16 O -0.44784 0.00228 -0.66141 17 O 0.45536 0.00129 -0.66244 18 O -0.01458 -0.01942 0.04132 19 O -0.03661 -0.08785 0.54914 20 O -0.03180 -0.01234 -0.01044 21 O 0.02584 -0.01644 -0.01873 22 O 0.07577 -0.01683 0.00811 23 O 0.05655 -0.09350 -0.02777 24 O 0.03886 0.00640 0.02058 25 O -0.00082 -0.00153 -0.01087 26 O -0.00360 -0.03128 0.01169 27 O 0.02594 0.06294 -0.06897 28 O 0.00075 -0.00480 -0.33095 29 O 0.00437 -0.00381 0.42717 30 O -0.45109 -0.00080 -0.66533 31 O 0.45270 -0.00340 -0.66229 32 O -0.01580 -0.01126 -0.00956 33 O -0.03253 -0.00871 0.37949 34 O -0.02735 0.00412 -0.01248 35 O 0.02942 0.00495 -0.00923 36 O 0.01454 0.03501 0.04084 37 O -0.03382 0.02207 -0.03552 38 O -0.01507 -0.00379 0.00960 39 O 0.00327 0.01089 0.03472 40 O -0.06565 0.05828 -0.04686 41 O 0.02337 -0.02358 -0.02754 42 O -0.11203 0.01119 -0.00151 43 O -0.00598 0.00892 1.42486 44 O 0.00213 -0.00645 1.41607 45 O 0.00307 -0.00138 1.40100 46 Ru -0.00033 -0.00454 1.63795 47 Ru 0.00935 0.00436 -2.41571 48 Ru 0.01500 0.15576 0.10006 49 Ru 0.00353 0.02377 -0.27130 50 Ru 0.00738 0.00793 0.02024 51 Ru -0.01489 -0.03441 0.00921 52 Ru -0.08820 0.04529 0.03982 53 Ru -0.03197 -0.03304 -0.05961 54 Ru -0.00221 0.00229 1.63713 55 Ru -0.01457 0.01435 -2.35768 56 Ru 0.01905 -0.13418 0.11931 57 Ru 0.00467 0.01274 -0.27075 58 Ru 0.01420 0.01057 -0.00608 59 Ru 0.02808 0.02924 0.02443 60 Ru -0.04297 -0.03285 -0.13253 61 Ru 0.00585 -0.00211 0.07284 62 Ru -0.00122 0.00201 1.63850 63 Ru -0.00021 -0.01660 -2.36241 64 Ru 0.00402 0.01560 0.15649 65 Ru -0.00308 -0.02436 -0.29567 66 Ru -0.00220 -0.00882 0.01650 67 Ru -0.02390 -0.02281 -0.03663 68 Ru -0.02360 0.00667 -0.03765 69 O -0.00902 0.05081 -0.04456 70 O -0.01146 -0.00782 0.04627 71 O 0.04628 -0.06025 0.04152 72 Ti 0.01629 -0.05673 0.06138 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199177 0.024879 20.166553 ( 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 0.043678 -0.038727 23.394886 ( 0.0000, 0.0000, 0.0000) 9 O 3.185938 -0.039789 22.759700 ( 0.0000, 0.0000, 0.0000) 10 O 1.240682 1.547989 21.442016 ( 0.0000, 0.0000, 0.0000) 11 O 5.140967 1.549871 21.462480 ( 0.0000, 0.0000, 0.0000) 12 O 0.041769 -0.034010 25.859525 ( 0.0000, 0.0000, 0.0000) 13 O 4.371861 1.586016 24.628671 ( 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 3.192915 3.082403 20.171974 ( 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 -0.013243 3.130934 23.407207 ( 0.0000, 0.0000, 0.0000) 23 O 3.179505 3.152107 22.758183 ( 0.0000, 0.0000, 0.0000) 24 O 1.238563 4.652573 21.407224 ( 0.0000, 0.0000, 0.0000) 25 O 5.145456 4.655485 21.413920 ( 0.0000, 0.0000, 0.0000) 26 O -0.026884 3.072343 25.836042 ( 0.0000, 0.0000, 0.0000) 27 O 4.295288 4.749251 24.740661 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197016 6.210698 20.158365 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.050762 6.156506 23.410335 ( 0.0000, 0.0000, 0.0000) 37 O 3.201482 6.217180 22.609768 ( 0.0000, 0.0000, 0.0000) 38 O 1.239805 7.760367 21.414094 ( 0.0000, 0.0000, 0.0000) 39 O 5.151818 7.758861 21.415499 ( 0.0000, 0.0000, 0.0000) 40 O 0.192389 6.148073 25.810174 ( 0.0000, 0.0000, 0.0000) 41 O 4.549582 7.764563 24.662079 ( 0.0000, 0.0000, 0.0000) 42 O 2.052116 7.643333 24.756248 ( 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 -0.001965 -0.006679 21.440583 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187099 1.545810 21.469453 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.217765 0.003540 24.833499 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.048608 1.509973 24.712064 ( 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 -0.004391 3.099811 21.450150 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185025 4.617215 21.388012 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.082298 3.111228 24.801151 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.065472 4.614757 24.781832 ( 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 -0.002671 6.203010 21.434443 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194497 7.819098 21.386762 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.115186 7.761784 24.735080 ( 0.0000, 0.0000, 0.0000) 69 O 2.601698 3.593908 26.355469 ( 0.0000, 0.0000, 0.0000) 70 O 3.293047 -0.081426 26.537971 ( 0.0000, 0.0000, 0.0000) 71 O 1.938553 1.496872 24.692476 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.421005 6.376877 24.392805 ( 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 23:21:57 -2.29 +inf -524.244863 3 1 iter: 2 23:22:57 -1.52 -2.13 -605.465636 34 1 iter: 3 23:23:58 -1.73 -1.22 -523.425259 37 1 iter: 4 23:24:58 -2.56 -2.52 -523.319561 3 1 iter: 5 23:25:59 -3.08 -2.76 -523.292019 3 1 iter: 6 23:27:00 -3.57 -3.00 -523.291685 3 1 iter: 7 23:28:00 -4.05 -3.22 -523.284994 3 1 iter: 8 23:29:00 -4.16 -3.25 -523.285421 2 1 iter: 9 23:30:01 -4.57 -3.53 -523.285741 2 1 iter: 10 23:31:01 -4.88 -3.52 -523.282600 2 1 iter: 11 23:32:01 -4.84 -3.30 -523.291602 3 1 iter: 12 23:33:02 -5.07 -3.22 -523.286145 3 1 iter: 13 23:34:02 -5.39 -3.66 -523.286099 2 1 iter: 14 23:35:03 -5.68 -3.54 -523.283542 2 1 iter: 15 23:36:03 -5.90 -4.00 -523.284641 2 1 iter: 16 23:37:03 -5.88 -3.79 -523.282310 2 1 iter: 17 23:38:04 -6.38 -4.08 -523.282159 2 1 iter: 18 23:39:05 -6.63 -3.96 -523.282424 2 1 iter: 19 23:40:05 -6.66 -4.10 -523.282638 2 1 iter: 20 23:41:05 -6.90 -4.29 -523.282535 2 1 iter: 21 23:42:06 -6.96 -4.28 -523.283176 2 1 iter: 22 23:43:05 -7.60 -4.62 -523.282877 2 1 Converged after 22 iterations. Dipole moment: (-68.500673, -33.396007, -0.237509) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.458670 Potential: -572.117274 External: +0.000000 XC: -384.779014 Entropy (-ST): -1.825281 Local: +23.067380 -------------------------- Free energy: -524.195517 Extrapolated: -523.282877 Dipole-layer corrected work functions: 5.683042, 6.403625 eV Fermi level: -6.04333 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11232 0.44396 0 336 -6.08531 0.40229 0 337 -6.01781 0.29102 0 338 -5.97594 0.22508 1 335 -6.10233 0.42891 1 336 -6.06885 0.37563 1 337 -6.04834 0.34167 1 338 -6.01745 0.29043 No gap Forces in eV/Ang: 0 O 0.00071 -0.00560 -0.33087 1 O -0.00966 -0.02636 0.52658 2 O -0.45464 -0.00146 -0.66214 3 O 0.45223 0.00189 -0.66093 4 O -0.00685 0.00778 -0.08871 5 O -0.03883 0.03695 0.53748 6 O 0.00718 0.00790 -0.06547 7 O -0.00821 -0.00086 -0.06382 8 O -0.01556 0.00516 0.01800 9 O 0.01826 0.02619 -0.02456 10 O -0.01596 0.00288 0.02529 11 O 0.00264 -0.06044 0.03852 12 O -0.08740 0.03097 0.02506 13 O 0.03135 0.04419 -0.01495 14 O 0.00007 -0.00137 -0.33098 15 O 0.00055 0.01679 0.52279 16 O -0.44712 0.00237 -0.66146 17 O 0.45450 0.00147 -0.66207 18 O 0.01082 -0.02411 0.02394 19 O -0.03463 -0.08415 0.54928 20 O -0.03282 -0.01473 -0.00911 21 O 0.02521 -0.01847 -0.02010 22 O 0.05403 -0.00028 -0.00105 23 O 0.01474 -0.03526 -0.01120 24 O 0.02373 0.01186 -0.02020 25 O 0.02421 0.00666 0.01523 26 O 0.04320 -0.03623 0.01535 27 O 0.01166 -0.03987 0.01807 28 O 0.00084 -0.00536 -0.33098 29 O 0.00455 -0.00468 0.42734 30 O -0.44991 -0.00112 -0.66518 31 O 0.45193 -0.00363 -0.66204 32 O -0.00403 0.01285 0.00152 33 O -0.03094 -0.01020 0.38497 34 O -0.02799 0.00281 -0.00947 35 O 0.02927 0.00519 -0.00825 36 O 0.01722 0.05023 0.04633 37 O -0.03820 -0.01895 -0.06543 38 O -0.00231 -0.01575 -0.03125 39 O -0.02355 0.02201 0.00896 40 O -0.06667 0.01974 -0.03251 41 O 0.14669 -0.02871 -0.02539 42 O -0.11093 0.00788 -0.02543 43 O -0.00572 0.00959 1.42833 44 O 0.00182 -0.00619 1.42009 45 O 0.00332 -0.00196 1.40413 46 Ru -0.00053 -0.00457 1.63714 47 Ru 0.00890 0.00307 -2.41193 48 Ru 0.01936 0.15846 0.09032 49 Ru 0.00455 0.01852 -0.26891 50 Ru -0.01107 -0.01288 -0.00658 51 Ru 0.00868 -0.02424 -0.01469 52 Ru -0.14805 -0.04291 0.09760 53 Ru 0.03763 -0.04127 -0.05446 54 Ru -0.00214 0.00261 1.63724 55 Ru -0.01498 0.01564 -2.35456 56 Ru 0.01274 -0.13380 0.13159 57 Ru 0.00631 0.01256 -0.27330 58 Ru 0.01256 0.00531 0.01645 59 Ru 0.02391 0.02993 0.02705 60 Ru 0.00981 0.01061 -0.11183 61 Ru -0.03264 -0.00543 0.05229 62 Ru -0.00107 0.00179 1.63846 63 Ru -0.00118 -0.01586 -2.35924 64 Ru 0.00350 0.00748 0.15278 65 Ru -0.00275 -0.01956 -0.29440 66 Ru 0.01637 0.00730 0.04827 67 Ru -0.01454 -0.03634 -0.01598 68 Ru 0.02389 0.01176 -0.03523 69 O -0.00178 0.06815 -0.05077 70 O 0.00270 -0.00559 0.02081 71 O -0.00411 0.10792 -0.01788 72 Ti -0.05122 -0.03250 0.08114 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199161 0.025043 20.165063 ( 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 0.044074 -0.038335 23.394966 ( 0.0000, 0.0000, 0.0000) 9 O 3.185729 -0.039814 22.759047 ( 0.0000, 0.0000, 0.0000) 10 O 1.240583 1.548410 21.442416 ( 0.0000, 0.0000, 0.0000) 11 O 5.141039 1.548869 21.462940 ( 0.0000, 0.0000, 0.0000) 12 O 0.040909 -0.033545 25.860051 ( 0.0000, 0.0000, 0.0000) 13 O 4.373743 1.586413 24.628680 ( 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 3.192770 3.082020 20.172582 ( 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 -0.011917 3.130678 23.407307 ( 0.0000, 0.0000, 0.0000) 23 O 3.180549 3.150716 22.757771 ( 0.0000, 0.0000, 0.0000) 24 O 1.239038 4.652652 21.407471 ( 0.0000, 0.0000, 0.0000) 25 O 5.145491 4.655397 21.413839 ( 0.0000, 0.0000, 0.0000) 26 O -0.027167 3.071705 25.836411 ( 0.0000, 0.0000, 0.0000) 27 O 4.295302 4.749816 24.739556 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196776 6.210606 20.158265 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.051189 6.156963 23.411059 ( 0.0000, 0.0000, 0.0000) 37 O 3.200875 6.217200 22.609217 ( 0.0000, 0.0000, 0.0000) 38 O 1.239656 7.760106 21.414047 ( 0.0000, 0.0000, 0.0000) 39 O 5.151671 7.759145 21.415926 ( 0.0000, 0.0000, 0.0000) 40 O 0.191516 6.148629 25.809383 ( 0.0000, 0.0000, 0.0000) 41 O 4.550804 7.763828 24.661069 ( 0.0000, 0.0000, 0.0000) 42 O 2.050441 7.643124 24.756208 ( 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 -0.001895 -0.006712 21.440724 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187023 1.544999 21.469302 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.216230 0.003368 24.834885 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.048415 1.509217 24.711443 ( 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 -0.004225 3.099856 21.450303 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185370 4.617458 21.388211 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.081934 3.111311 24.798553 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.065354 4.614495 24.783090 ( 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 -0.002673 6.202942 21.435000 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194154 7.818705 21.386284 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.115411 7.762056 24.734352 ( 0.0000, 0.0000, 0.0000) 69 O 2.597981 3.598299 26.351615 ( 0.0000, 0.0000, 0.0000) 70 O 3.293836 -0.082499 26.538592 ( 0.0000, 0.0000, 0.0000) 71 O 1.938990 1.497084 24.693119 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.421633 6.377142 24.393581 ( 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 23:45:19 -3.60 +inf -523.294821 3 1 iter: 2 23:46:20 -3.26 -2.98 -525.151244 3 1 iter: 3 23:47:20 -3.44 -1.99 -523.287260 3 1 iter: 4 23:48:21 -4.16 -3.13 -523.288197 3 1 iter: 5 23:49:22 -4.83 -3.77 -523.286529 2 1 iter: 6 23:50:22 -5.10 -3.86 -523.284573 2 1 iter: 7 23:51:23 -5.77 -3.84 -523.286045 2 1 iter: 8 23:52:24 -5.99 -4.06 -523.285757 2 1 iter: 9 23:53:25 -6.22 -4.14 -523.285282 2 1 iter: 10 23:54:26 -6.35 -4.33 -523.285300 2 1 iter: 11 23:55:27 -6.57 -4.16 -523.285965 2 1 iter: 12 23:56:27 -6.71 -4.04 -523.285531 2 1 iter: 13 23:57:28 -6.88 -4.42 -523.285039 2 1 iter: 14 23:58:29 -7.29 -4.51 -523.285450 2 1 iter: 15 23:59:30 -7.73 -4.73 -523.285436 2 1 Converged after 15 iterations. Dipole moment: (-68.591563, -33.381665, -0.237518) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.497738 Potential: -572.153045 External: +0.000000 XC: -384.786245 Entropy (-ST): -1.824673 Local: +23.068453 -------------------------- Free energy: -524.197772 Extrapolated: -523.285436 Dipole-layer corrected work functions: 5.682783, 6.403392 eV Fermi level: -6.04309 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11126 0.44275 0 336 -6.08549 0.40296 0 337 -6.01768 0.29121 0 338 -5.97559 0.22493 1 335 -6.10202 0.42880 1 336 -6.06822 0.37500 1 337 -6.04825 0.34194 1 338 -6.01747 0.29087 No gap Forces in eV/Ang: 0 O 0.00069 -0.00569 -0.33140 1 O -0.00985 -0.02606 0.52600 2 O -0.45484 -0.00149 -0.66150 3 O 0.45245 0.00186 -0.66030 4 O -0.01011 -0.00140 -0.06412 5 O -0.03739 0.03654 0.53769 6 O 0.00793 0.00995 -0.06729 7 O -0.00907 0.00060 -0.06597 8 O -0.01119 -0.00038 0.01216 9 O 0.01426 0.02194 -0.01203 10 O -0.01477 -0.00579 0.02059 11 O 0.00640 -0.04472 0.02877 12 O -0.08365 0.02132 0.02277 13 O -0.02298 0.02447 -0.00730 14 O 0.00012 -0.00188 -0.33142 15 O 0.00076 0.01648 0.52194 16 O -0.44734 0.00218 -0.66083 17 O 0.45473 0.00129 -0.66142 18 O 0.01346 -0.01796 0.01551 19 O -0.03545 -0.08534 0.55157 20 O -0.03281 -0.01568 -0.00870 21 O 0.02505 -0.01950 -0.02028 22 O 0.04963 0.01137 -0.00230 23 O 0.00884 -0.01812 -0.01000 24 O 0.01507 0.00792 -0.01798 25 O 0.02718 0.00776 0.02025 26 O 0.03859 -0.03707 0.01705 27 O 0.02270 -0.04576 0.02555 28 O 0.00084 -0.00502 -0.33136 29 O 0.00464 -0.00490 0.42784 30 O -0.45012 -0.00091 -0.66460 31 O 0.45214 -0.00343 -0.66145 32 O -0.00019 0.01209 -0.00006 33 O -0.03178 -0.00982 0.38982 34 O -0.02769 0.00177 -0.00988 35 O 0.02888 0.00479 -0.00899 36 O 0.01546 0.03816 0.03336 37 O -0.03101 -0.01121 -0.03704 38 O -0.00141 -0.00900 -0.03286 39 O -0.02239 0.01348 0.00432 40 O -0.06430 0.01323 -0.01056 41 O 0.10998 -0.01606 -0.02583 42 O -0.07021 0.01639 -0.02509 43 O -0.00587 0.00998 1.42810 44 O 0.00188 -0.00618 1.41970 45 O 0.00335 -0.00244 1.40361 46 Ru -0.00052 -0.00440 1.63761 47 Ru 0.00892 0.00273 -2.41094 48 Ru 0.01967 0.15852 0.07753 49 Ru 0.00488 0.01921 -0.26892 50 Ru -0.00929 -0.01553 -0.01112 51 Ru 0.01202 -0.02347 -0.01737 52 Ru -0.09658 -0.04100 0.05894 53 Ru 0.03890 -0.02245 -0.02736 54 Ru -0.00215 0.00226 1.63759 55 Ru -0.01515 0.01567 -2.35340 56 Ru 0.01183 -0.13453 0.13774 57 Ru 0.00625 0.01289 -0.27254 58 Ru 0.00996 0.00641 0.01549 59 Ru 0.01986 0.01615 0.01836 60 Ru 0.02941 0.00749 -0.06864 61 Ru -0.04491 -0.01392 0.03727 62 Ru -0.00105 0.00197 1.63881 63 Ru -0.00112 -0.01535 -2.35875 64 Ru 0.00336 0.00773 0.15167 65 Ru -0.00251 -0.02027 -0.29364 66 Ru 0.01445 0.00695 0.04417 67 Ru -0.00809 -0.01976 -0.01251 68 Ru 0.01319 0.02362 -0.01402 69 O 0.02046 0.03192 -0.05332 70 O 0.00292 -0.00650 0.03672 71 O -0.00514 0.09286 -0.01673 72 Ti -0.06906 -0.02049 0.05108 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198812 0.025675 20.159866 ( 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 0.041668 -0.038764 23.395570 ( 0.0000, 0.0000, 0.0000) 9 O 3.186859 -0.038065 22.757083 ( 0.0000, 0.0000, 0.0000) 10 O 1.239725 1.548692 21.444579 ( 0.0000, 0.0000, 0.0000) 11 O 5.141721 1.545475 21.465436 ( 0.0000, 0.0000, 0.0000) 12 O 0.033718 -0.030217 25.861535 ( 0.0000, 0.0000, 0.0000) 13 O 4.376288 1.588183 24.626861 ( 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 3.193802 3.080832 20.174417 ( 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 -0.008120 3.131434 23.406874 ( 0.0000, 0.0000, 0.0000) 23 O 3.180729 3.149463 22.756962 ( 0.0000, 0.0000, 0.0000) 24 O 1.241070 4.653637 21.405936 ( 0.0000, 0.0000, 0.0000) 25 O 5.147213 4.656369 21.415346 ( 0.0000, 0.0000, 0.0000) 26 O -0.021414 3.069899 25.836733 ( 0.0000, 0.0000, 0.0000) 27 O 4.295557 4.747703 24.742015 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196748 6.211477 20.158092 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.052378 6.161420 23.414148 ( 0.0000, 0.0000, 0.0000) 37 O 3.198191 6.216652 22.608823 ( 0.0000, 0.0000, 0.0000) 38 O 1.239478 7.759725 21.411740 ( 0.0000, 0.0000, 0.0000) 39 O 5.150270 7.760271 21.416503 ( 0.0000, 0.0000, 0.0000) 40 O 0.186017 6.150502 25.807912 ( 0.0000, 0.0000, 0.0000) 41 O 4.553918 7.757378 24.660260 ( 0.0000, 0.0000, 0.0000) 42 O 2.043291 7.644567 24.753935 ( 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 -0.002423 -0.007533 21.440602 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187348 1.543318 21.468636 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208466 0.002735 24.839017 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.048030 1.508105 24.707831 ( 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 -0.003102 3.100440 21.450833 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187665 4.618685 21.389295 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.083009 3.111538 24.795951 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.066606 4.613640 24.786889 ( 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 -0.001758 6.203687 21.437707 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193226 7.817735 21.384761 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.114208 7.764032 24.733168 ( 0.0000, 0.0000, 0.0000) 69 O 2.611637 3.589312 26.355094 ( 0.0000, 0.0000, 0.0000) 70 O 3.290716 -0.079243 26.541644 ( 0.0000, 0.0000, 0.0000) 71 O 1.938519 1.503102 24.690257 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.417762 6.374290 24.398263 ( 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 00:01:44 -2.58 +inf -523.543324 3 1 iter: 2 00:02:45 -1.91 -2.33 -556.036583 3 1 iter: 3 00:03:45 -2.12 -1.37 -523.600203 4 1 iter: 4 00:04:46 -2.85 -2.41 -523.349866 3 1 iter: 5 00:05:46 -3.35 -2.78 -523.311873 3 1 iter: 6 00:06:47 -3.82 -2.97 -523.298018 3 1 iter: 7 00:07:47 -4.19 -3.30 -523.289077 3 1 iter: 8 00:08:48 -4.76 -3.57 -523.293221 2 1 iter: 9 00:09:48 -4.79 -3.43 -523.286759 2 1 iter: 10 00:10:49 -5.18 -3.47 -523.290616 2 1 iter: 11 00:11:50 -5.46 -3.66 -523.288014 3 1 iter: 12 00:12:50 -5.65 -3.77 -523.287699 3 1 iter: 13 00:13:50 -5.78 -3.82 -523.287699 2 1 iter: 14 00:14:51 -5.93 -4.14 -523.288253 2 1 iter: 15 00:15:51 -6.43 -4.19 -523.287625 2 1 iter: 16 00:16:52 -6.89 -4.21 -523.288294 2 1 iter: 17 00:17:53 -7.08 -4.30 -523.287812 2 1 iter: 18 00:18:54 -7.13 -4.32 -523.287819 2 1 iter: 19 00:19:55 -7.03 -4.35 -523.288004 2 1 iter: 20 00:20:55 -7.09 -4.59 -523.288189 2 1 iter: 21 00:21:56 -7.36 -4.55 -523.287897 2 1 iter: 22 00:22:56 -7.58 -4.64 -523.288307 2 1 Converged after 22 iterations. Dipole moment: (-68.786027, -34.034177, -0.235976) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.197363 Potential: -571.914604 External: +0.000000 XC: -384.718622 Entropy (-ST): -1.823887 Local: +23.059499 -------------------------- Free energy: -524.200251 Extrapolated: -523.288307 Dipole-layer corrected work functions: 5.683113, 6.399045 eV Fermi level: -6.04108 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.10711 0.43955 0 336 -6.08472 0.40493 0 337 -6.01755 0.29430 0 338 -5.97372 0.22512 1 335 -6.10066 0.42980 1 336 -6.06517 0.37330 1 337 -6.04694 0.34311 1 338 -6.01614 0.29198 No gap Forces in eV/Ang: 0 O 0.00063 -0.00681 -0.33069 1 O -0.00989 -0.02573 0.52304 2 O -0.45475 -0.00167 -0.66284 3 O 0.45226 0.00179 -0.66178 4 O -0.00701 -0.02478 0.02828 5 O -0.03820 0.03681 0.53444 6 O 0.00976 0.01286 -0.07014 7 O -0.01024 0.00529 -0.06758 8 O 0.00830 -0.01411 -0.02256 9 O -0.01382 -0.00704 0.03646 10 O -0.00002 -0.01745 0.00547 11 O 0.01232 0.02781 -0.00607 12 O -0.03357 -0.00764 0.01772 13 O -0.12389 -0.05914 0.00342 14 O 0.00023 -0.00287 -0.33052 15 O 0.00079 0.01623 0.52051 16 O -0.44715 0.00219 -0.66192 17 O 0.45464 0.00133 -0.66255 18 O 0.00962 0.01014 -0.00936 19 O -0.03654 -0.09023 0.55929 20 O -0.03299 -0.01679 -0.00735 21 O 0.02580 -0.02104 -0.01915 22 O 0.02557 0.04216 -0.00208 23 O 0.00902 0.01632 -0.02390 24 O -0.00902 -0.00459 0.00660 25 O 0.01644 0.00548 0.02064 26 O 0.01413 -0.01427 0.01504 27 O 0.00960 0.01565 -0.01640 28 O 0.00104 -0.00362 -0.32960 29 O 0.00513 -0.00555 0.42828 30 O -0.45002 -0.00074 -0.66609 31 O 0.45182 -0.00339 -0.66301 32 O 0.00525 -0.00373 0.00277 33 O -0.03309 -0.00801 0.40585 34 O -0.02512 0.00034 -0.01196 35 O 0.02640 0.00237 -0.01014 36 O 0.01364 -0.02180 0.00106 37 O -0.00274 0.02168 0.06228 38 O -0.00371 0.00883 -0.00945 39 O 0.00001 -0.01592 0.00154 40 O -0.02650 -0.02131 0.03050 41 O -0.08011 -0.00479 -0.03221 42 O 0.04511 0.02771 0.00365 43 O -0.00620 0.01016 1.42737 44 O 0.00216 -0.00570 1.41836 45 O 0.00347 -0.00362 1.40276 46 Ru -0.00035 -0.00460 1.63677 47 Ru 0.00917 0.00185 -2.41244 48 Ru 0.01994 0.16043 0.04708 49 Ru 0.00416 0.02131 -0.26615 50 Ru -0.01103 -0.00952 -0.01068 51 Ru 0.01685 -0.02566 -0.00813 52 Ru 0.06876 -0.01353 -0.04642 53 Ru 0.01339 0.03140 0.02692 54 Ru -0.00218 0.00181 1.63655 55 Ru -0.01541 0.01627 -2.35378 56 Ru 0.01031 -0.13668 0.15490 57 Ru 0.00570 0.01748 -0.26703 58 Ru 0.01252 0.00168 0.01102 59 Ru -0.00323 -0.01648 -0.01207 60 Ru 0.06339 -0.01116 -0.05860 61 Ru -0.01059 -0.01714 -0.00214 62 Ru -0.00108 0.00258 1.63798 63 Ru -0.00074 -0.01472 -2.36301 64 Ru 0.00076 0.01028 0.14878 65 Ru -0.00185 -0.02623 -0.28859 66 Ru 0.01107 0.00825 0.01684 67 Ru 0.00649 0.01816 -0.00650 68 Ru -0.03916 0.02333 0.02407 69 O -0.06302 0.10640 -0.02609 70 O 0.00155 -0.00452 0.03815 71 O -0.01385 -0.04288 0.00468 72 Ti -0.03980 0.01719 -0.04054 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198646 0.025170 20.159679 ( 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 0.043982 -0.037826 23.395243 ( 0.0000, 0.0000, 0.0000) 9 O 3.185948 -0.038787 22.757276 ( 0.0000, 0.0000, 0.0000) 10 O 1.239916 1.548943 21.444384 ( 0.0000, 0.0000, 0.0000) 11 O 5.141810 1.545224 21.464885 ( 0.0000, 0.0000, 0.0000) 12 O 0.035126 -0.031287 25.862027 ( 0.0000, 0.0000, 0.0000) 13 O 4.376180 1.587478 24.628836 ( 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 3.193211 3.080650 20.174454 ( 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 -0.007155 3.130977 23.407230 ( 0.0000, 0.0000, 0.0000) 23 O 3.183246 3.147288 22.756064 ( 0.0000, 0.0000, 0.0000) 24 O 1.240726 4.653164 21.407408 ( 0.0000, 0.0000, 0.0000) 25 O 5.146886 4.655690 21.414822 ( 0.0000, 0.0000, 0.0000) 26 O -0.026043 3.069063 25.837950 ( 0.0000, 0.0000, 0.0000) 27 O 4.298090 4.749224 24.738405 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196392 6.210929 20.157975 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.051986 6.160338 23.414001 ( 0.0000, 0.0000, 0.0000) 37 O 3.198540 6.217139 22.608331 ( 0.0000, 0.0000, 0.0000) 38 O 1.239321 7.759430 21.412508 ( 0.0000, 0.0000, 0.0000) 39 O 5.150534 7.760190 21.416877 ( 0.0000, 0.0000, 0.0000) 40 O 0.184975 6.150850 25.808214 ( 0.0000, 0.0000, 0.0000) 41 O 4.554281 7.759742 24.657879 ( 0.0000, 0.0000, 0.0000) 42 O 2.044449 7.643980 24.754724 ( 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 -0.002051 -0.007502 21.440701 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187495 1.541991 21.468294 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210515 0.002012 24.839475 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.046786 1.507773 24.709361 ( 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 -0.003263 3.100218 21.451170 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187202 4.618240 21.388879 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.083560 3.112223 24.790939 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.066979 4.613388 24.787213 ( 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 -0.002116 6.203297 21.438007 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193228 7.817761 21.384555 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.114736 7.764204 24.733030 ( 0.0000, 0.0000, 0.0000) 69 O 2.596018 3.603850 26.342953 ( 0.0000, 0.0000, 0.0000) 70 O 3.294505 -0.083385 26.542582 ( 0.0000, 0.0000, 0.0000) 71 O 1.939701 1.500997 24.693147 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.418587 6.375438 24.396776 ( 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 00:25:11 -2.85 +inf -523.523710 3 1 iter: 2 00:26:12 -1.99 -2.36 -554.127176 3 1 iter: 3 00:27:12 -2.19 -1.39 -523.480248 4 1 iter: 4 00:28:13 -2.92 -2.52 -523.350272 3 1 iter: 5 00:29:13 -3.42 -2.77 -523.304501 3 1 iter: 6 00:30:13 -3.93 -3.23 -523.297470 3 1 iter: 7 00:31:13 -4.26 -3.39 -523.289865 2 1 iter: 8 00:32:13 -4.98 -3.77 -523.296263 2 1 iter: 9 00:33:14 -4.92 -3.41 -523.288707 2 1 iter: 10 00:34:15 -5.41 -3.57 -523.289774 2 1 iter: 11 00:35:15 -5.63 -4.02 -523.289599 3 1 iter: 12 00:36:16 -5.78 -3.84 -523.289029 3 1 iter: 13 00:37:16 -6.08 -3.79 -523.289298 2 1 iter: 14 00:38:17 -6.35 -4.11 -523.289812 2 1 iter: 15 00:39:18 -6.72 -4.40 -523.289519 2 1 iter: 16 00:40:18 -6.91 -4.34 -523.290223 2 1 iter: 17 00:41:19 -7.09 -4.47 -523.290068 2 1 iter: 18 00:42:20 -7.14 -4.48 -523.289538 2 1 iter: 19 00:43:20 -7.12 -4.21 -523.290178 2 1 iter: 20 00:44:21 -7.08 -4.59 -523.289866 2 1 iter: 21 00:45:21 -7.49 -4.72 -523.290159 2 1 Converged after 21 iterations. Dipole moment: (-68.766740, -33.527867, -0.236861) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.196270 Potential: -571.896646 External: +0.000000 XC: -384.743032 Entropy (-ST): -1.824157 Local: +23.065327 -------------------------- Free energy: -524.202238 Extrapolated: -523.290159 Dipole-layer corrected work functions: 5.682926, 6.401542 eV Fermi level: -6.04223 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.10850 0.43991 0 336 -6.08610 0.40529 0 337 -6.01793 0.29302 0 338 -5.97466 0.22482 1 335 -6.10128 0.42898 1 336 -6.06639 0.37339 1 337 -6.04817 0.34322 1 338 -6.01753 0.29237 No gap Forces in eV/Ang: 0 O 0.00050 -0.00655 -0.33055 1 O -0.00986 -0.02595 0.52251 2 O -0.45437 -0.00173 -0.66291 3 O 0.45201 0.00172 -0.66176 4 O -0.00746 -0.01899 0.00769 5 O -0.03715 0.03594 0.53727 6 O 0.00964 0.01313 -0.06901 7 O -0.01056 0.00475 -0.06760 8 O 0.00054 -0.01151 -0.00678 9 O -0.00267 0.00542 0.02658 10 O 0.00006 -0.02008 0.00723 11 O 0.01055 0.01383 -0.00142 12 O -0.05436 0.00531 0.01833 13 O -0.09269 -0.02539 -0.00991 14 O 0.00022 -0.00333 -0.33005 15 O 0.00123 0.01636 0.52051 16 O -0.44689 0.00213 -0.66211 17 O 0.45430 0.00131 -0.66267 18 O 0.01701 0.00134 -0.00763 19 O -0.03707 -0.08944 0.56084 20 O -0.03322 -0.01738 -0.00604 21 O 0.02598 -0.02177 -0.01860 22 O 0.02710 0.03904 -0.00213 23 O -0.00013 0.03107 -0.02621 24 O -0.00208 0.00070 -0.00451 25 O 0.01724 0.01061 0.02877 26 O 0.04144 -0.01362 0.01390 27 O -0.01554 -0.01114 0.01220 28 O 0.00086 -0.00370 -0.32946 29 O 0.00501 -0.00563 0.42919 30 O -0.44958 -0.00068 -0.66609 31 O 0.45149 -0.00330 -0.66296 32 O 0.00879 0.00308 0.00630 33 O -0.03331 -0.00920 0.40593 34 O -0.02506 -0.00030 -0.01179 35 O 0.02620 0.00255 -0.01084 36 O 0.02289 -0.00006 0.00595 37 O -0.01161 0.00509 0.04362 38 O 0.00057 0.00522 -0.01811 39 O -0.00602 -0.01133 -0.00103 40 O -0.02412 -0.02952 0.02409 41 O -0.04748 -0.04476 -0.02752 42 O 0.01779 0.02803 -0.00509 43 O -0.00616 0.01029 1.42879 44 O 0.00211 -0.00551 1.41957 45 O 0.00351 -0.00371 1.40384 46 Ru -0.00041 -0.00455 1.63632 47 Ru 0.00894 0.00183 -2.41064 48 Ru 0.01964 0.16043 0.04793 49 Ru 0.00498 0.02199 -0.26500 50 Ru -0.01426 -0.00824 -0.01227 51 Ru 0.01415 -0.02065 -0.00576 52 Ru 0.03800 -0.01176 -0.01075 53 Ru 0.00836 0.01989 0.01501 54 Ru -0.00219 0.00181 1.63602 55 Ru -0.01546 0.01593 -2.35202 56 Ru 0.00984 -0.13709 0.15447 57 Ru 0.00547 0.01767 -0.26500 58 Ru 0.01570 -0.00050 0.01280 59 Ru -0.00123 -0.00691 -0.00785 60 Ru 0.03940 -0.00144 -0.02340 61 Ru -0.00613 -0.01250 0.00305 62 Ru -0.00107 0.00256 1.63746 63 Ru -0.00092 -0.01423 -2.36116 64 Ru 0.00172 0.00944 0.14867 65 Ru -0.00164 -0.02685 -0.28795 66 Ru 0.01392 0.00751 0.01663 67 Ru 0.00394 0.00917 -0.00227 68 Ru -0.03099 0.00730 0.00973 69 O 0.03100 0.03155 -0.04406 70 O -0.00397 -0.01046 0.00944 71 O -0.02000 -0.00132 -0.01500 72 Ti -0.03128 0.01435 -0.02088 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198506 0.024831 20.159199 ( 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 0.044173 -0.037916 23.395101 ( 0.0000, 0.0000, 0.0000) 9 O 3.185543 -0.038938 22.757554 ( 0.0000, 0.0000, 0.0000) 10 O 1.239875 1.548823 21.444784 ( 0.0000, 0.0000, 0.0000) 11 O 5.142083 1.545156 21.465076 ( 0.0000, 0.0000, 0.0000) 12 O 0.033311 -0.030857 25.862627 ( 0.0000, 0.0000, 0.0000) 13 O 4.375006 1.586877 24.628216 ( 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 3.193411 3.080520 20.174634 ( 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 -0.005542 3.131935 23.407247 ( 0.0000, 0.0000, 0.0000) 23 O 3.183856 3.147048 22.755407 ( 0.0000, 0.0000, 0.0000) 24 O 1.240966 4.653257 21.407516 ( 0.0000, 0.0000, 0.0000) 25 O 5.147248 4.655889 21.415252 ( 0.0000, 0.0000, 0.0000) 26 O -0.024985 3.068347 25.838602 ( 0.0000, 0.0000, 0.0000) 27 O 4.297077 4.749449 24.737952 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196405 6.210863 20.158063 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.052992 6.160155 23.414442 ( 0.0000, 0.0000, 0.0000) 37 O 3.197862 6.217453 22.608746 ( 0.0000, 0.0000, 0.0000) 38 O 1.239198 7.759501 21.412192 ( 0.0000, 0.0000, 0.0000) 39 O 5.150362 7.760029 21.417213 ( 0.0000, 0.0000, 0.0000) 40 O 0.184159 6.150555 25.808166 ( 0.0000, 0.0000, 0.0000) 41 O 4.554001 7.759165 24.657264 ( 0.0000, 0.0000, 0.0000) 42 O 2.043631 7.644771 24.754788 ( 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 -0.002284 -0.007619 21.440502 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187771 1.541175 21.468114 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210311 0.001456 24.839739 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.046399 1.507819 24.709330 ( 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 -0.002846 3.100386 21.451497 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187343 4.618223 21.389003 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.084234 3.111693 24.789313 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.066757 4.612915 24.787968 ( 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 -0.001789 6.203390 21.438715 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193109 7.817705 21.384272 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.114101 7.764638 24.732922 ( 0.0000, 0.0000, 0.0000) 69 O 2.595267 3.606563 26.340611 ( 0.0000, 0.0000, 0.0000) 70 O 3.294542 -0.084029 26.543036 ( 0.0000, 0.0000, 0.0000) 71 O 1.939568 1.500780 24.693113 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.417819 6.376117 24.396855 ( 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 00:47:35 -3.62 +inf -523.761281 3 1 iter: 2 00:48:36 -1.70 -2.21 -578.863114 36 1 iter: 3 00:49:37 -2.02 -1.30 -524.403642 4 1 iter: 4 00:50:38 -2.60 -2.15 -523.418333 3 1 iter: 5 00:51:38 -3.07 -2.61 -523.312761 3 1 iter: 6 00:52:39 -3.54 -3.03 -523.300197 3 1 iter: 7 00:53:40 -3.93 -3.44 -523.290953 3 1 iter: 8 00:54:40 -4.61 -3.80 -523.297949 2 1 iter: 9 00:55:41 -4.84 -3.41 -523.292783 2 1 iter: 10 00:56:41 -5.19 -3.94 -523.292447 2 1 iter: 11 00:57:41 -5.52 -4.08 -523.291968 2 1 iter: 12 00:58:42 -5.81 -4.11 -523.291793 2 1 iter: 13 00:59:42 -6.08 -4.28 -523.291126 2 1 iter: 14 01:00:43 -6.43 -4.44 -523.292032 2 1 iter: 15 01:01:43 -6.57 -4.17 -523.291266 2 1 iter: 16 01:02:44 -6.77 -4.65 -523.291049 2 1 iter: 17 01:03:45 -7.11 -4.56 -523.291153 2 1 iter: 18 01:04:45 -7.33 -4.78 -523.291230 2 1 iter: 19 01:05:45 -7.50 -4.86 -523.291088 2 1 Converged after 19 iterations. Dipole moment: (-68.917931, -33.425157, -0.236946) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.244635 Potential: -571.939123 External: +0.000000 XC: -384.750562 Entropy (-ST): -1.824101 Local: +23.066013 -------------------------- Free energy: -524.203138 Extrapolated: -523.291088 Dipole-layer corrected work functions: 5.683269, 6.402142 eV Fermi level: -6.04271 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.10951 0.44071 0 336 -6.08747 0.40672 0 337 -6.01908 0.29414 0 338 -5.97557 0.22546 1 335 -6.10213 0.42955 1 336 -6.06719 0.37393 1 337 -6.04839 0.34281 1 338 -6.01796 0.29230 No gap Forces in eV/Ang: 0 O 0.00070 -0.00647 -0.33197 1 O -0.00972 -0.02592 0.52171 2 O -0.45562 -0.00162 -0.66113 3 O 0.45331 0.00180 -0.66000 4 O -0.00536 -0.01819 0.00871 5 O -0.03821 0.03575 0.53441 6 O 0.00903 0.01324 -0.07013 7 O -0.00993 0.00521 -0.06871 8 O -0.00100 -0.01082 -0.00496 9 O -0.00149 0.00531 0.02091 10 O 0.00274 -0.02098 0.00326 11 O 0.01100 0.01498 -0.00233 12 O -0.04481 0.00196 0.01408 13 O -0.06254 -0.02254 -0.00181 14 O 0.00025 -0.00332 -0.33160 15 O 0.00112 0.01659 0.51970 16 O -0.44824 0.00214 -0.66023 17 O 0.45565 0.00135 -0.66078 18 O 0.01526 0.00309 -0.00651 19 O -0.03662 -0.08952 0.56094 20 O -0.03388 -0.01749 -0.00720 21 O 0.02673 -0.02203 -0.01948 22 O 0.02051 0.03506 -0.00117 23 O 0.00170 0.02639 -0.02377 24 O 0.00005 -0.00092 -0.00656 25 O 0.01526 0.00955 0.02605 26 O 0.02452 -0.01341 0.01170 27 O 0.01078 -0.00439 0.00895 28 O 0.00079 -0.00376 -0.33102 29 O 0.00495 -0.00615 0.42843 30 O -0.45086 -0.00079 -0.66434 31 O 0.45276 -0.00342 -0.66123 32 O 0.00907 0.00073 0.00288 33 O -0.03334 -0.00882 0.40739 34 O -0.02553 -0.00072 -0.01298 35 O 0.02664 0.00192 -0.01237 36 O 0.01441 0.00233 0.00590 37 O -0.01002 0.00455 0.03315 38 O 0.00184 0.00536 -0.01828 39 O -0.00517 -0.01229 -0.00235 40 O -0.02883 -0.02126 0.02440 41 O -0.04486 -0.03405 -0.02910 42 O 0.01928 0.02253 0.00002 43 O -0.00616 0.01026 1.42479 44 O 0.00219 -0.00524 1.41525 45 O 0.00349 -0.00393 1.39987 46 Ru -0.00041 -0.00459 1.64082 47 Ru 0.00884 0.00224 -2.41473 48 Ru 0.01907 0.16003 0.03952 49 Ru 0.00488 0.02303 -0.26829 50 Ru -0.00948 -0.00743 -0.00946 51 Ru 0.01097 -0.01360 -0.00808 52 Ru 0.02699 -0.00648 -0.01024 53 Ru -0.00686 0.01413 0.00934 54 Ru -0.00218 0.00204 1.64052 55 Ru -0.01544 0.01598 -2.35583 56 Ru 0.00974 -0.13703 0.15286 57 Ru 0.00528 0.01820 -0.26694 58 Ru 0.01248 -0.00209 0.00556 59 Ru 0.00221 0.00080 -0.01579 60 Ru 0.02226 0.00358 0.00206 61 Ru -0.02682 -0.00819 -0.00288 62 Ru -0.00107 0.00236 1.64201 63 Ru -0.00098 -0.01458 -2.36527 64 Ru 0.00177 0.01014 0.14590 65 Ru -0.00158 -0.02864 -0.29083 66 Ru 0.00870 0.00669 0.00561 67 Ru 0.00344 0.00820 0.00178 68 Ru -0.02669 0.00283 0.01316 69 O 0.02237 0.04875 -0.07985 70 O 0.00075 -0.01110 0.00539 71 O -0.01563 -0.00819 -0.00575 72 Ti -0.03241 -0.00190 -0.01224 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197328 0.022138 20.154854 ( 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 0.046676 -0.037977 23.394017 ( 0.0000, 0.0000, 0.0000) 9 O 3.182432 -0.040004 22.759267 ( 0.0000, 0.0000, 0.0000) 10 O 1.239702 1.548011 21.447764 ( 0.0000, 0.0000, 0.0000) 11 O 5.144264 1.543984 21.466360 ( 0.0000, 0.0000, 0.0000) 12 O 0.020422 -0.028093 25.867408 ( 0.0000, 0.0000, 0.0000) 13 O 4.367478 1.582741 24.625550 ( 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 3.194693 3.079289 20.176168 ( 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 0.006775 3.138413 23.407514 ( 0.0000, 0.0000, 0.0000) 23 O 3.190033 3.143761 22.749744 ( 0.0000, 0.0000, 0.0000) 24 O 1.242785 4.653680 21.408973 ( 0.0000, 0.0000, 0.0000) 25 O 5.149885 4.657005 21.418357 ( 0.0000, 0.0000, 0.0000) 26 O -0.020423 3.062430 25.844078 ( 0.0000, 0.0000, 0.0000) 27 O 4.293521 4.751672 24.732781 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196350 6.210168 20.158539 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.059452 6.159370 23.417968 ( 0.0000, 0.0000, 0.0000) 37 O 3.193033 6.219856 22.611287 ( 0.0000, 0.0000, 0.0000) 38 O 1.238287 7.759713 21.410012 ( 0.0000, 0.0000, 0.0000) 39 O 5.149114 7.758984 21.419795 ( 0.0000, 0.0000, 0.0000) 40 O 0.175947 6.149231 25.808215 ( 0.0000, 0.0000, 0.0000) 41 O 4.552179 7.755190 24.650735 ( 0.0000, 0.0000, 0.0000) 42 O 2.037951 7.650200 24.755313 ( 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 -0.003716 -0.008584 21.439205 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189892 1.534275 21.466456 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209324 -0.002857 24.842862 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.043149 1.507819 24.709595 ( 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 0.000209 3.101360 21.454021 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188472 4.618176 21.389394 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.089345 3.109064 24.774275 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.066451 4.609505 24.793841 ( 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 0.000342 6.203932 21.444107 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192168 7.817234 21.381985 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.109550 7.767895 24.732037 ( 0.0000, 0.0000, 0.0000) 69 O 2.581950 3.634063 26.314796 ( 0.0000, 0.0000, 0.0000) 70 O 3.297120 -0.090930 26.547255 ( 0.0000, 0.0000, 0.0000) 71 O 1.939357 1.498723 24.694484 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.411974 6.380208 24.397138 ( 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 01:08:00 -2.10 +inf -523.628183 2 1 iter: 2 01:09:01 -1.90 -2.36 -557.133616 3 1 iter: 3 01:10:01 -2.14 -1.39 -523.339924 4 1 iter: 4 01:11:01 -2.87 -2.70 -523.316211 3 1 iter: 5 01:12:02 -3.51 -2.91 -523.300171 3 1 iter: 6 01:13:03 -3.91 -3.07 -523.297739 3 1 iter: 7 01:14:04 -4.30 -3.34 -523.297356 3 1 iter: 8 01:15:03 -4.49 -3.43 -523.300125 3 1 iter: 9 01:16:04 -4.77 -3.39 -523.298176 2 1 iter: 10 01:17:05 -4.84 -3.08 -523.299094 2 1 iter: 11 01:18:05 -5.09 -3.56 -523.294870 2 1 iter: 12 01:19:06 -5.35 -3.62 -523.294947 2 1 iter: 13 01:20:06 -5.81 -3.72 -523.294807 2 1 iter: 14 01:21:07 -5.91 -3.61 -523.296435 2 1 iter: 15 01:22:08 -6.31 -3.93 -523.295794 2 1 iter: 16 01:23:08 -6.50 -4.16 -523.295436 2 1 iter: 17 01:24:09 -6.49 -4.19 -523.296411 2 1 iter: 18 01:25:09 -6.64 -4.26 -523.296015 2 1 iter: 19 01:26:10 -6.69 -4.47 -523.295724 2 1 iter: 20 01:27:11 -6.90 -4.44 -523.296241 2 1 iter: 21 01:28:11 -7.22 -4.36 -523.295882 2 1 iter: 22 01:29:12 -7.55 -4.59 -523.295897 2 1 Converged after 22 iterations. Dipole moment: (-69.790434, -32.478445, -0.239351) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.332121 Potential: -571.992980 External: +0.000000 XC: -384.805245 Entropy (-ST): -1.818241 Local: +23.079327 -------------------------- Free energy: -524.205018 Extrapolated: -523.295897 Dipole-layer corrected work functions: 5.683175, 6.409345 eV Fermi level: -6.04626 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.11327 0.44101 0 336 -6.09534 0.41353 0 337 -6.02386 0.29616 0 338 -5.97909 0.22540 1 335 -6.10614 0.43025 1 336 -6.07078 0.37400 1 337 -6.05304 0.34463 1 338 -6.02276 0.29434 No gap Forces in eV/Ang: 0 O 0.00118 -0.00633 -0.33365 1 O -0.00828 -0.02625 0.51958 2 O -0.45431 -0.00196 -0.66230 3 O 0.45232 0.00137 -0.66128 4 O 0.01176 -0.01109 0.02642 5 O -0.04380 0.03512 0.53002 6 O 0.01011 0.01440 -0.06973 7 O -0.01099 0.00749 -0.06941 8 O -0.01963 -0.01193 0.00287 9 O 0.01306 0.00578 0.01048 10 O 0.02950 -0.03382 -0.01396 11 O 0.00992 0.03460 -0.00797 12 O -0.00121 -0.02159 -0.02143 13 O 0.13931 0.00938 0.01708 14 O 0.00033 -0.00404 -0.33112 15 O 0.00082 0.01731 0.51868 16 O -0.44739 0.00209 -0.66128 17 O 0.45475 0.00151 -0.66171 18 O 0.01370 0.00793 0.00323 19 O -0.03577 -0.09238 0.57799 20 O -0.03407 -0.01883 -0.00790 21 O 0.02833 -0.02425 -0.01909 22 O -0.02014 -0.01563 0.03559 23 O -0.01766 0.02809 -0.03216 24 O 0.01306 -0.00482 -0.00728 25 O -0.00660 0.00513 0.01299 26 O -0.01898 0.04772 -0.01236 27 O 0.10604 0.02705 -0.00455 28 O 0.00087 -0.00327 -0.32953 29 O 0.00463 -0.00857 0.43002 30 O -0.44977 -0.00037 -0.66574 31 O 0.45161 -0.00312 -0.66274 32 O 0.01159 -0.00344 -0.00943 33 O -0.03325 -0.00600 0.43447 34 O -0.02306 -0.00420 -0.01492 35 O 0.02346 -0.00198 -0.01510 36 O -0.01162 0.01835 -0.00606 37 O -0.00149 -0.02193 -0.03819 38 O 0.01312 0.00699 -0.00686 39 O 0.00627 -0.01928 -0.01224 40 O 0.00287 0.00098 0.02874 41 O -0.01671 0.01816 -0.00927 42 O 0.02901 -0.03354 -0.00186 43 O -0.00609 0.01028 1.43046 44 O 0.00252 -0.00458 1.41861 45 O 0.00354 -0.00436 1.40443 46 Ru -0.00028 -0.00442 1.63877 47 Ru 0.00813 0.00278 -2.41217 48 Ru 0.01405 0.15656 -0.00279 49 Ru 0.00447 0.03145 -0.26417 50 Ru 0.02785 0.00006 0.01645 51 Ru -0.01808 0.02284 0.00607 52 Ru -0.04875 0.01777 0.02196 53 Ru -0.06299 -0.02854 0.03048 54 Ru -0.00215 0.00166 1.63775 55 Ru -0.01522 0.01448 -2.35019 56 Ru 0.01048 -0.13821 0.16629 57 Ru 0.00283 0.02385 -0.25320 58 Ru 0.00391 -0.00403 -0.02010 59 Ru 0.01421 0.03204 -0.03268 60 Ru -0.13794 0.04731 0.10645 61 Ru -0.05010 0.01677 -0.02099 62 Ru -0.00123 0.00252 1.63974 63 Ru -0.00121 -0.01282 -2.36424 64 Ru 0.00292 0.01627 0.14725 65 Ru 0.00006 -0.04369 -0.28343 66 Ru -0.01298 -0.00574 -0.04199 67 Ru -0.00561 0.01126 0.04405 68 Ru 0.01919 -0.03229 0.05776 69 O 0.02413 -0.02795 -0.18480 70 O 0.00106 0.01458 -0.08752 71 O 0.00740 -0.01206 -0.00424 72 Ti -0.04997 -0.11556 0.03780 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197611 0.022597 20.156131 ( 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 0.045775 -0.038114 23.394218 ( 0.0000, 0.0000, 0.0000) 9 O 3.183484 -0.039434 22.759068 ( 0.0000, 0.0000, 0.0000) 10 O 1.240048 1.547792 21.447085 ( 0.0000, 0.0000, 0.0000) 11 O 5.143953 1.544558 21.465905 ( 0.0000, 0.0000, 0.0000) 12 O 0.023317 -0.028873 25.866100 ( 0.0000, 0.0000, 0.0000) 13 O 4.369849 1.583849 24.626926 ( 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 3.194651 3.079623 20.175742 ( 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 0.003455 3.136742 23.407673 ( 0.0000, 0.0000, 0.0000) 23 O 3.188595 3.144831 22.750426 ( 0.0000, 0.0000, 0.0000) 24 O 1.242418 4.653531 21.408650 ( 0.0000, 0.0000, 0.0000) 25 O 5.149336 4.656817 21.417949 ( 0.0000, 0.0000, 0.0000) 26 O -0.022048 3.064335 25.842807 ( 0.0000, 0.0000, 0.0000) 27 O 4.297114 4.751083 24.734078 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196532 6.210395 20.158401 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.057134 6.160379 23.417119 ( 0.0000, 0.0000, 0.0000) 37 O 3.194384 6.219127 22.610747 ( 0.0000, 0.0000, 0.0000) 38 O 1.238674 7.759698 21.410420 ( 0.0000, 0.0000, 0.0000) 39 O 5.149478 7.759125 21.418946 ( 0.0000, 0.0000, 0.0000) 40 O 0.176497 6.149855 25.809041 ( 0.0000, 0.0000, 0.0000) 41 O 4.551349 7.755553 24.652009 ( 0.0000, 0.0000, 0.0000) 42 O 2.039898 7.648938 24.754809 ( 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 -0.003201 -0.008428 21.439674 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189441 1.535886 21.466929 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209780 -0.001728 24.842578 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.044158 1.508059 24.710016 ( 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 -0.000327 3.101028 21.453385 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188372 4.618356 21.388915 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.087808 3.110614 24.777854 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.067066 4.610643 24.792115 ( 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 -0.000179 6.203879 21.442671 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192442 7.817585 21.382839 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.110058 7.766934 24.732965 ( 0.0000, 0.0000, 0.0000) 69 O 2.586972 3.625438 26.319794 ( 0.0000, 0.0000, 0.0000) 70 O 3.296338 -0.088638 26.545817 ( 0.0000, 0.0000, 0.0000) 71 O 1.939391 1.499395 24.693774 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.411794 6.377075 24.397136 ( 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 01:31:26 -3.17 +inf -523.314140 3 1 iter: 2 01:32:27 -3.69 -3.03 -523.389613 3 1 iter: 3 01:33:27 -3.82 -2.63 -523.483548 3 1 iter: 4 01:34:28 -4.04 -2.40 -523.313556 3 1 iter: 5 01:35:28 -5.13 -3.15 -523.298202 3 1 iter: 6 01:36:29 -5.42 -3.77 -523.295859 2 1 iter: 7 01:37:29 -5.74 -3.77 -523.295524 2 1 iter: 8 01:38:30 -5.74 -3.71 -523.297385 2 1 iter: 9 01:39:30 -5.71 -3.98 -523.296807 2 1 iter: 10 01:40:30 -6.02 -4.29 -523.296594 2 1 iter: 11 01:41:31 -6.24 -4.16 -523.297455 2 1 iter: 12 01:42:31 -6.64 -3.97 -523.296644 2 1 iter: 13 01:43:32 -7.28 -4.48 -523.296708 2 1 iter: 14 01:44:32 -7.43 -4.53 -523.297113 2 1 Converged after 14 iterations. Dipole moment: (-69.456128, -32.750080, -0.237362) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.470061 Potential: -572.116406 External: +0.000000 XC: -384.815402 Entropy (-ST): -1.819111 Local: +23.074190 -------------------------- Free energy: -524.206668 Extrapolated: -523.297113 Dipole-layer corrected work functions: 5.682857, 6.402993 eV Fermi level: -6.04293 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.10956 0.44046 0 336 -6.09036 0.41095 0 337 -6.01969 0.29479 0 338 -5.97505 0.22436 1 335 -6.10230 0.42949 1 336 -6.06704 0.37333 1 337 -6.04973 0.34467 1 338 -6.01928 0.29410 No gap Forces in eV/Ang: 0 O 0.00100 -0.00642 -0.33356 1 O -0.00860 -0.02614 0.52115 2 O -0.45448 -0.00195 -0.66188 3 O 0.45238 0.00137 -0.66084 4 O 0.00979 -0.00698 0.02325 5 O -0.04206 0.03522 0.53303 6 O 0.01009 0.01376 -0.06963 7 O -0.01091 0.00704 -0.06840 8 O -0.01675 -0.01165 0.00840 9 O 0.01152 0.00686 0.01158 10 O 0.01871 -0.02674 -0.00869 11 O 0.00877 0.02530 -0.00434 12 O -0.00223 -0.01623 -0.00192 13 O 0.07914 0.01250 0.00816 14 O 0.00037 -0.00391 -0.33129 15 O 0.00068 0.01703 0.51860 16 O -0.44751 0.00216 -0.66088 17 O 0.45483 0.00154 -0.66139 18 O 0.01162 0.00763 -0.00096 19 O -0.03477 -0.09074 0.57416 20 O -0.03335 -0.01832 -0.00750 21 O 0.02728 -0.02378 -0.01848 22 O -0.00878 0.00101 0.01790 23 O -0.01340 0.03083 -0.01791 24 O 0.00862 -0.00252 -0.00684 25 O 0.00042 0.00459 0.01149 26 O -0.00604 0.03223 0.00040 27 O 0.05693 0.00702 0.00184 28 O 0.00089 -0.00342 -0.32983 29 O 0.00467 -0.00787 0.42949 30 O -0.44990 -0.00047 -0.66524 31 O 0.45177 -0.00314 -0.66220 32 O 0.00926 0.00037 -0.00611 33 O -0.03299 -0.00824 0.42641 34 O -0.02296 -0.00333 -0.01505 35 O 0.02370 -0.00113 -0.01466 36 O -0.00093 0.00976 -0.00404 37 O -0.00420 -0.01767 -0.02133 38 O 0.00853 0.00505 -0.00635 39 O 0.00245 -0.01340 -0.00728 40 O 0.01044 -0.01071 0.03102 41 O -0.02381 -0.01074 -0.00968 42 O 0.00079 -0.01879 0.00450 43 O -0.00612 0.01013 1.43043 44 O 0.00238 -0.00474 1.41927 45 O 0.00352 -0.00403 1.40478 46 Ru -0.00029 -0.00459 1.63787 47 Ru 0.00844 0.00275 -2.41090 48 Ru 0.01509 0.15642 0.01313 49 Ru 0.00416 0.02926 -0.26450 50 Ru 0.01372 -0.00060 0.00907 51 Ru -0.00449 0.01274 0.00497 52 Ru -0.03330 0.01195 -0.01264 53 Ru -0.03611 -0.02075 0.03145 54 Ru -0.00212 0.00171 1.63714 55 Ru -0.01517 0.01465 -2.34972 56 Ru 0.01088 -0.13792 0.16230 57 Ru 0.00337 0.02259 -0.25585 58 Ru 0.00848 -0.00006 -0.00513 59 Ru 0.00898 0.02129 -0.02338 60 Ru -0.05993 -0.00057 -0.01667 61 Ru -0.01469 0.01116 -0.00516 62 Ru -0.00119 0.00264 1.63899 63 Ru -0.00112 -0.01317 -2.36308 64 Ru 0.00278 0.01542 0.14661 65 Ru -0.00050 -0.03993 -0.28467 66 Ru -0.00260 -0.00274 -0.01999 67 Ru -0.00170 0.00292 0.03184 68 Ru 0.00725 -0.02020 0.03707 69 O -0.01648 0.03563 -0.05999 70 O 0.00232 0.00427 -0.02911 71 O 0.00362 -0.00824 -0.00530 72 Ti -0.02252 -0.06516 0.02232 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197659 0.022286 20.156420 ( 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 0.045567 -0.038303 23.394314 ( 0.0000, 0.0000, 0.0000) 9 O 3.183976 -0.038948 22.759511 ( 0.0000, 0.0000, 0.0000) 10 O 1.240446 1.547033 21.447039 ( 0.0000, 0.0000, 0.0000) 11 O 5.144246 1.544897 21.465767 ( 0.0000, 0.0000, 0.0000) 12 O 0.023082 -0.029290 25.866230 ( 0.0000, 0.0000, 0.0000) 13 O 4.370707 1.584160 24.627837 ( 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 3.195083 3.079658 20.175645 ( 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 0.003180 3.136617 23.408085 ( 0.0000, 0.0000, 0.0000) 23 O 3.188557 3.145524 22.749514 ( 0.0000, 0.0000, 0.0000) 24 O 1.242491 4.653432 21.408649 ( 0.0000, 0.0000, 0.0000) 25 O 5.149537 4.656896 21.418499 ( 0.0000, 0.0000, 0.0000) 26 O -0.022799 3.065052 25.842973 ( 0.0000, 0.0000, 0.0000) 27 O 4.300006 4.750834 24.734028 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196788 6.210534 20.158340 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.056590 6.161244 23.417152 ( 0.0000, 0.0000, 0.0000) 37 O 3.194454 6.218623 22.610660 ( 0.0000, 0.0000, 0.0000) 38 O 1.238915 7.759691 21.410161 ( 0.0000, 0.0000, 0.0000) 39 O 5.149476 7.758934 21.418639 ( 0.0000, 0.0000, 0.0000) 40 O 0.175507 6.149682 25.810234 ( 0.0000, 0.0000, 0.0000) 41 O 4.550457 7.754584 24.651050 ( 0.0000, 0.0000, 0.0000) 42 O 2.040391 7.648569 24.754454 ( 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 -0.002994 -0.008611 21.439824 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189538 1.535710 21.466987 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209690 -0.001630 24.842843 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.044335 1.507896 24.711114 ( 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 0.000003 3.100891 21.453545 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188554 4.618642 21.388332 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.087297 3.111479 24.776072 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.067619 4.610930 24.792045 ( 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 -0.000128 6.203908 21.442614 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192474 7.817774 21.383423 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.109883 7.766591 24.733891 ( 0.0000, 0.0000, 0.0000) 69 O 2.585954 3.626284 26.317189 ( 0.0000, 0.0000, 0.0000) 70 O 3.296798 -0.088695 26.545554 ( 0.0000, 0.0000, 0.0000) 71 O 1.939448 1.499807 24.693573 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.410630 6.374907 24.397228 ( 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 01:46:48 -3.46 +inf -524.005224 3 1 iter: 2 01:47:48 -1.54 -2.13 -600.150470 4 1 iter: 3 01:48:49 -1.84 -1.25 -524.765036 36 1 iter: 4 01:49:50 -2.34 -2.10 -523.511994 3 1 iter: 5 01:50:50 -2.80 -2.48 -523.335047 3 1 iter: 6 01:51:51 -3.23 -2.96 -523.321729 3 1 iter: 7 01:52:51 -3.43 -3.04 -523.295557 3 1 iter: 8 01:53:51 -3.99 -3.36 -523.306592 3 1 iter: 9 01:54:51 -4.18 -3.29 -523.299620 2 1 iter: 10 01:55:52 -4.44 -3.76 -523.298546 2 1 iter: 11 01:56:53 -4.69 -3.98 -523.298944 2 1 iter: 12 01:57:52 -4.91 -3.84 -523.298231 2 1 iter: 13 01:58:53 -5.20 -4.13 -523.298018 2 1 iter: 14 01:59:54 -5.43 -4.09 -523.297992 2 1 iter: 15 02:00:54 -5.58 -4.17 -523.297064 2 1 iter: 16 02:01:55 -5.90 -4.54 -523.297362 2 1 iter: 17 02:02:56 -6.09 -4.63 -523.297334 2 1 iter: 18 02:03:57 -6.30 -4.66 -523.297154 2 1 iter: 19 02:04:58 -6.56 -4.66 -523.297249 2 1 iter: 20 02:05:58 -6.77 -4.79 -523.297277 2 1 iter: 21 02:06:59 -6.94 -4.86 -523.297111 2 1 iter: 22 02:08:00 -7.20 -4.85 -523.297227 2 1 iter: 23 02:09:01 -7.43 -4.95 -523.297259 2 1 Converged after 23 iterations. Dipole moment: (-69.346391, -32.709198, -0.236151) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.478949 Potential: -572.126012 External: +0.000000 XC: -384.815268 Entropy (-ST): -1.820454 Local: +23.075298 -------------------------- Free energy: -524.207486 Extrapolated: -523.297259 Dipole-layer corrected work functions: 5.683070, 6.399531 eV Fermi level: -6.04130 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.10835 0.44107 0 336 -6.08870 0.41089 0 337 -6.01794 0.29458 0 338 -5.97362 0.22465 1 335 -6.10069 0.42951 1 336 -6.06564 0.37370 1 337 -6.04792 0.34436 1 338 -6.01758 0.29398 No gap Forces in eV/Ang: 0 O 0.00111 -0.00647 -0.33128 1 O -0.00858 -0.02597 0.52233 2 O -0.45452 -0.00176 -0.66225 3 O 0.45238 0.00153 -0.66122 4 O 0.01024 -0.00569 0.01702 5 O -0.04197 0.03477 0.53367 6 O 0.00967 0.01340 -0.06898 7 O -0.01037 0.00718 -0.06714 8 O -0.01564 -0.01006 0.01664 9 O 0.00698 0.00172 0.01240 10 O 0.01448 -0.01873 -0.00702 11 O 0.00740 0.01813 0.00025 12 O -0.00551 -0.01461 0.00719 13 O 0.05609 0.01069 -0.00075 14 O 0.00042 -0.00380 -0.32985 15 O 0.00039 0.01730 0.51834 16 O -0.44756 0.00210 -0.66122 17 O 0.45483 0.00152 -0.66176 18 O 0.00714 0.00603 0.00077 19 O -0.03342 -0.09015 0.57653 20 O -0.03395 -0.01823 -0.00669 21 O 0.02784 -0.02390 -0.01723 22 O -0.00806 -0.00141 0.01298 23 O -0.00755 0.01850 -0.01848 24 O 0.01044 0.00014 -0.01061 25 O 0.00128 0.00272 0.00487 26 O -0.00281 0.01600 0.00236 27 O 0.01568 0.00461 -0.00042 28 O 0.00090 -0.00374 -0.32865 29 O 0.00451 -0.00824 0.42969 30 O -0.44992 -0.00062 -0.66563 31 O 0.45178 -0.00327 -0.66263 32 O 0.00706 0.00303 -0.00541 33 O -0.03296 -0.00959 0.42707 34 O -0.02310 -0.00327 -0.01479 35 O 0.02406 -0.00127 -0.01443 36 O 0.00742 0.00203 0.00097 37 O -0.00605 -0.01290 -0.01830 38 O 0.00465 0.00413 -0.00290 39 O 0.00121 -0.00977 -0.00255 40 O 0.01564 -0.00597 0.02240 41 O -0.02428 -0.02089 -0.00213 42 O -0.02136 -0.00892 0.01642 43 O -0.00618 0.01022 1.42672 44 O 0.00238 -0.00456 1.41505 45 O 0.00349 -0.00422 1.40084 46 Ru -0.00026 -0.00453 1.64052 47 Ru 0.00856 0.00361 -2.41296 48 Ru 0.01522 0.15520 0.01318 49 Ru 0.00355 0.02896 -0.26437 50 Ru 0.01063 0.00008 0.00843 51 Ru 0.00215 0.01611 -0.00417 52 Ru -0.02239 0.01404 -0.03656 53 Ru -0.04267 -0.01179 0.00796 54 Ru -0.00209 0.00201 1.63996 55 Ru -0.01503 0.01443 -2.35184 56 Ru 0.01180 -0.13845 0.16191 57 Ru 0.00322 0.02182 -0.25588 58 Ru 0.00107 -0.00494 -0.00904 59 Ru 0.01302 0.02004 -0.02725 60 Ru -0.01572 -0.03622 -0.00909 61 Ru -0.02081 0.01135 -0.00977 62 Ru -0.00116 0.00225 1.64178 63 Ru -0.00106 -0.01384 -2.36513 64 Ru 0.00353 0.01668 0.14652 65 Ru -0.00108 -0.03855 -0.28485 66 Ru -0.00641 -0.00047 -0.02627 67 Ru 0.00342 0.00405 0.02209 68 Ru -0.00423 -0.02332 0.02461 69 O -0.02072 0.05165 -0.04039 70 O -0.00019 0.00145 -0.00674 71 O 0.00051 -0.01592 0.00341 72 Ti 0.00315 -0.03192 0.01550 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197795 0.021099 20.156675 ( 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 0.045560 -0.038796 23.394690 ( 0.0000, 0.0000, 0.0000) 9 O 3.184281 -0.038463 22.761045 ( 0.0000, 0.0000, 0.0000) 10 O 1.241448 1.545184 21.447217 ( 0.0000, 0.0000, 0.0000) 11 O 5.145221 1.545791 21.465706 ( 0.0000, 0.0000, 0.0000) 12 O 0.020484 -0.030062 25.867500 ( 0.0000, 0.0000, 0.0000) 13 O 4.371954 1.584070 24.628687 ( 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 3.196146 3.079629 20.175750 ( 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 0.004719 3.137354 23.409311 ( 0.0000, 0.0000, 0.0000) 23 O 3.189351 3.146590 22.746478 ( 0.0000, 0.0000, 0.0000) 24 O 1.243087 4.653311 21.408746 ( 0.0000, 0.0000, 0.0000) 25 O 5.150250 4.657226 21.419989 ( 0.0000, 0.0000, 0.0000) 26 O -0.023302 3.065679 25.844198 ( 0.0000, 0.0000, 0.0000) 27 O 4.303559 4.751085 24.732771 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197350 6.210706 20.158224 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.057379 6.162152 23.417740 ( 0.0000, 0.0000, 0.0000) 37 O 3.193572 6.217854 22.610517 ( 0.0000, 0.0000, 0.0000) 38 O 1.239244 7.759809 21.409412 ( 0.0000, 0.0000, 0.0000) 39 O 5.149330 7.758137 21.418557 ( 0.0000, 0.0000, 0.0000) 40 O 0.173695 6.148697 25.812586 ( 0.0000, 0.0000, 0.0000) 41 O 4.548433 7.752075 24.648167 ( 0.0000, 0.0000, 0.0000) 42 O 2.039976 7.648463 24.754477 ( 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 -0.002615 -0.009057 21.440030 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190063 1.534607 21.466706 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209162 -0.001912 24.842781 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.045039 1.507270 24.713377 ( 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 0.001023 3.100665 21.454049 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189230 4.619459 21.386825 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.086747 3.111401 24.770449 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.068719 4.610964 24.792684 ( 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 0.000121 6.203953 21.442724 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192462 7.818181 21.384566 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.108988 7.765878 24.735827 ( 0.0000, 0.0000, 0.0000) 69 O 2.579692 3.634914 26.306550 ( 0.0000, 0.0000, 0.0000) 70 O 3.298355 -0.090502 26.545334 ( 0.0000, 0.0000, 0.0000) 71 O 1.939542 1.499484 24.693814 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.408562 6.372111 24.397484 ( 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 02:11:15 -3.03 +inf -523.301608 2 1 iter: 2 02:12:16 -3.82 -3.34 -523.424966 3 1 iter: 3 02:13:17 -4.16 -2.58 -523.303242 2 1 iter: 4 02:14:18 -4.81 -2.99 -523.301590 3 1 iter: 5 02:15:18 -5.31 -3.50 -523.299891 3 1 iter: 6 02:16:19 -5.68 -3.70 -523.299148 2 1 iter: 7 02:17:20 -5.79 -3.96 -523.298456 2 1 iter: 8 02:18:21 -5.99 -3.87 -523.300033 2 1 iter: 9 02:19:22 -6.15 -3.89 -523.298985 2 1 iter: 10 02:20:23 -6.04 -4.21 -523.299205 2 1 iter: 11 02:21:24 -6.34 -4.24 -523.299924 2 1 iter: 12 02:22:25 -6.47 -3.89 -523.299649 2 1 iter: 13 02:23:26 -6.93 -4.28 -523.299015 2 1 iter: 14 02:24:26 -7.42 -4.51 -523.299170 2 1 Converged after 14 iterations. Dipole moment: (-69.268353, -32.363359, -0.235324) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.695292 Potential: -572.313073 External: +0.000000 XC: -384.847802 Entropy (-ST): -1.819734 Local: +23.076280 -------------------------- Free energy: -524.209036 Extrapolated: -523.299170 Dipole-layer corrected work functions: 5.683372, 6.397326 eV Fermi level: -6.04035 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.10810 0.44212 0 336 -6.08794 0.41119 0 337 -6.01641 0.29363 0 338 -5.97252 0.22443 1 335 -6.09965 0.42936 1 336 -6.06452 0.37343 1 337 -6.04692 0.34428 1 338 -6.01680 0.29427 No gap Forces in eV/Ang: 0 O 0.00133 -0.00668 -0.33371 1 O -0.00841 -0.02601 0.52381 2 O -0.45493 -0.00178 -0.66199 3 O 0.45276 0.00142 -0.66101 4 O 0.01653 0.00418 0.00980 5 O -0.04328 0.03406 0.53536 6 O 0.00874 0.01215 -0.06940 7 O -0.00945 0.00759 -0.06565 8 O -0.01795 -0.00859 0.02932 9 O 0.00850 0.00185 0.00760 10 O 0.00803 -0.00005 -0.00503 11 O 0.00556 0.00022 0.00880 12 O 0.00358 -0.01518 0.01238 13 O 0.02840 0.01698 -0.00787 14 O 0.00068 -0.00373 -0.33259 15 O -0.00029 0.01769 0.51659 16 O -0.44802 0.00215 -0.66085 17 O 0.45521 0.00167 -0.66145 18 O -0.00175 0.00332 -0.00165 19 O -0.02921 -0.08886 0.58250 20 O -0.03410 -0.01810 -0.00840 21 O 0.02796 -0.02450 -0.01674 22 O -0.00927 -0.02182 0.00341 23 O -0.00935 -0.00396 -0.00948 24 O 0.01137 0.00229 -0.01878 25 O 0.00392 -0.00244 -0.01357 26 O -0.00658 0.00078 0.00872 27 O -0.00903 -0.01042 -0.00639 28 O 0.00114 -0.00417 -0.33129 29 O 0.00414 -0.00877 0.42974 30 O -0.45027 -0.00066 -0.66541 31 O 0.45210 -0.00329 -0.66242 32 O 0.00116 0.00771 -0.00727 33 O -0.03265 -0.01297 0.42878 34 O -0.02237 -0.00362 -0.01782 35 O 0.02364 -0.00214 -0.01650 36 O 0.01275 -0.00135 0.00390 37 O -0.00550 -0.00699 -0.01447 38 O 0.00034 -0.00058 0.00515 39 O 0.00226 0.00377 0.00290 40 O 0.02064 0.00956 0.01701 41 O -0.01796 -0.01717 0.01597 42 O -0.04060 -0.00782 0.02844 43 O -0.00623 0.01030 1.42908 44 O 0.00236 -0.00451 1.41649 45 O 0.00340 -0.00402 1.40248 46 Ru -0.00023 -0.00458 1.63928 47 Ru 0.00875 0.00483 -2.41377 48 Ru 0.01506 0.15273 0.01232 49 Ru 0.00232 0.02931 -0.26357 50 Ru -0.00237 0.00196 0.01350 51 Ru 0.01493 0.01698 -0.01131 52 Ru -0.01632 -0.00109 -0.03274 53 Ru -0.02210 -0.00090 -0.01807 54 Ru -0.00203 0.00214 1.63895 55 Ru -0.01467 0.01391 -2.35188 56 Ru 0.01255 -0.14109 0.16049 57 Ru 0.00365 0.02131 -0.25450 58 Ru 0.00426 -0.00657 -0.00468 59 Ru 0.01035 0.02244 -0.02043 60 Ru 0.03702 -0.07463 -0.00460 61 Ru -0.02200 0.01648 -0.00675 62 Ru -0.00114 0.00211 1.64075 63 Ru -0.00086 -0.01456 -2.36663 64 Ru 0.00415 0.02086 0.14223 65 Ru -0.00187 -0.03817 -0.28540 66 Ru 0.00323 0.00060 -0.02219 67 Ru 0.01013 -0.00664 0.00778 68 Ru -0.01474 -0.02365 0.00293 69 O -0.00321 0.04673 -0.01462 70 O -0.00964 0.01215 -0.00728 71 O -0.00677 -0.01740 0.00536 72 Ti 0.00896 -0.00186 0.01028 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198244 0.020159 20.156982 ( 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 0.045366 -0.039201 23.395579 ( 0.0000, 0.0000, 0.0000) 9 O 3.184534 -0.038140 22.762452 ( 0.0000, 0.0000, 0.0000) 10 O 1.242491 1.543838 21.447358 ( 0.0000, 0.0000, 0.0000) 11 O 5.146230 1.546506 21.465610 ( 0.0000, 0.0000, 0.0000) 12 O 0.018238 -0.030817 25.868694 ( 0.0000, 0.0000, 0.0000) 13 O 4.373924 1.583628 24.628853 ( 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 3.196868 3.079611 20.175794 ( 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 0.006394 3.137728 23.410457 ( 0.0000, 0.0000, 0.0000) 23 O 3.190336 3.146970 22.743765 ( 0.0000, 0.0000, 0.0000) 24 O 1.243777 4.653318 21.408865 ( 0.0000, 0.0000, 0.0000) 25 O 5.150891 4.657404 21.420706 ( 0.0000, 0.0000, 0.0000) 26 O -0.024018 3.066368 25.845815 ( 0.0000, 0.0000, 0.0000) 27 O 4.305601 4.751335 24.730812 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197731 6.210916 20.158004 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.058448 6.162702 23.418363 ( 0.0000, 0.0000, 0.0000) 37 O 3.192619 6.217106 22.610171 ( 0.0000, 0.0000, 0.0000) 38 O 1.239520 7.759926 21.409085 ( 0.0000, 0.0000, 0.0000) 39 O 5.149306 7.757658 21.418641 ( 0.0000, 0.0000, 0.0000) 40 O 0.172027 6.148174 25.814732 ( 0.0000, 0.0000, 0.0000) 41 O 4.545984 7.749710 24.646366 ( 0.0000, 0.0000, 0.0000) 42 O 2.038141 7.648270 24.755297 ( 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 -0.002306 -0.009290 21.440480 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190838 1.533786 21.466253 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208070 -0.002425 24.842494 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.045465 1.506862 24.715018 ( 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 0.002049 3.100483 21.454474 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189905 4.620438 21.385342 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.087565 3.109708 24.765364 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.069109 4.611228 24.793429 ( 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 0.000451 6.204011 21.442616 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192622 7.818279 21.385613 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.107435 7.765046 24.737375 ( 0.0000, 0.0000, 0.0000) 69 O 2.574579 3.642981 26.296498 ( 0.0000, 0.0000, 0.0000) 70 O 3.299419 -0.091722 26.544967 ( 0.0000, 0.0000, 0.0000) 71 O 1.939833 1.499010 24.694198 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.406479 6.370133 24.397915 ( 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 02:26:41 -3.08 +inf -523.365910 2 1 iter: 2 02:27:42 -2.71 -2.73 -530.210436 3 1 iter: 3 02:28:42 -2.90 -1.66 -523.307641 3 1 iter: 4 02:29:43 -3.63 -3.07 -523.301793 2 1 iter: 5 02:30:44 -4.17 -3.61 -523.299922 3 1 iter: 6 02:31:44 -4.71 -3.55 -523.300226 3 1 iter: 7 02:32:45 -5.09 -3.75 -523.299816 2 1 iter: 8 02:33:46 -5.05 -3.86 -523.306908 2 1 iter: 9 02:34:46 -5.90 -3.37 -523.301693 2 1 iter: 10 02:35:47 -6.00 -3.84 -523.301361 2 1 iter: 11 02:36:47 -6.02 -4.02 -523.300687 2 1 iter: 12 02:37:47 -6.18 -3.98 -523.301319 2 1 iter: 13 02:38:48 -6.45 -4.14 -523.300271 2 1 iter: 14 02:39:48 -6.96 -4.31 -523.300770 2 1 iter: 15 02:40:49 -6.92 -4.46 -523.300568 2 1 iter: 16 02:41:49 -7.31 -4.67 -523.300290 2 1 iter: 17 02:42:50 -7.42 -4.38 -523.300475 2 1 Converged after 17 iterations. Dipole moment: (-69.222158, -32.080228, -0.234862) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.747525 Potential: -572.350098 External: +0.000000 XC: -384.870528 Entropy (-ST): -1.819673 Local: +23.082462 -------------------------- Free energy: -524.210311 Extrapolated: -523.300475 Dipole-layer corrected work functions: 5.683062, 6.395614 eV Fermi level: -6.03934 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.10744 0.44265 0 336 -6.08729 0.41175 0 337 -6.01493 0.29286 0 338 -5.97137 0.22422 1 335 -6.09862 0.42935 1 336 -6.06343 0.37330 1 337 -6.04597 0.34439 1 338 -6.01600 0.29461 No gap Forces in eV/Ang: 0 O 0.00149 -0.00675 -0.33310 1 O -0.00834 -0.02579 0.52525 2 O -0.45521 -0.00197 -0.66173 3 O 0.45305 0.00120 -0.66081 4 O 0.01513 0.00722 0.00222 5 O -0.04227 0.03344 0.54040 6 O 0.00857 0.01190 -0.06876 7 O -0.00891 0.00694 -0.06424 8 O -0.01963 -0.01227 0.02994 9 O 0.00592 -0.00063 0.00444 10 O 0.00232 0.00899 -0.00196 11 O 0.00302 -0.01064 0.01535 12 O 0.00765 -0.01072 0.00853 13 O -0.00893 0.01398 -0.00819 14 O 0.00069 -0.00384 -0.33165 15 O -0.00055 0.01776 0.51637 16 O -0.44829 0.00221 -0.66062 17 O 0.45540 0.00179 -0.66124 18 O -0.00432 0.00341 -0.00173 19 O -0.02745 -0.08883 0.58688 20 O -0.03451 -0.01827 -0.00762 21 O 0.02855 -0.02470 -0.01542 22 O -0.00774 -0.03079 -0.00279 23 O -0.01290 -0.01813 -0.00481 24 O 0.00927 0.00216 -0.02083 25 O 0.00413 -0.00493 -0.01957 26 O 0.00005 -0.00708 -0.00389 27 O -0.00135 -0.02012 -0.00516 28 O 0.00129 -0.00431 -0.33053 29 O 0.00389 -0.00895 0.43095 30 O -0.45051 -0.00055 -0.66520 31 O 0.45231 -0.00318 -0.66228 32 O -0.00108 0.01251 -0.00485 33 O -0.03298 -0.01337 0.43081 34 O -0.02179 -0.00391 -0.01831 35 O 0.02324 -0.00185 -0.01566 36 O 0.01155 -0.00287 -0.00027 37 O -0.00148 -0.00006 -0.00206 38 O -0.00319 -0.00075 0.01016 39 O 0.00448 0.00814 0.00815 40 O 0.02261 0.01326 0.00848 41 O -0.00587 -0.00193 0.02963 42 O -0.03054 -0.00846 0.03042 43 O -0.00627 0.01035 1.43124 44 O 0.00239 -0.00482 1.41790 45 O 0.00333 -0.00349 1.40404 46 Ru -0.00022 -0.00460 1.63990 47 Ru 0.00880 0.00549 -2.41173 48 Ru 0.01464 0.14892 0.01410 49 Ru 0.00097 0.02940 -0.26105 50 Ru 0.00322 0.00080 0.01439 51 Ru 0.01640 0.01099 -0.01088 52 Ru -0.00457 -0.02200 -0.03734 53 Ru -0.00578 0.00700 -0.01986 54 Ru -0.00199 0.00192 1.63961 55 Ru -0.01446 0.01346 -2.34902 56 Ru 0.01442 -0.14294 0.15957 57 Ru 0.00293 0.02025 -0.25332 58 Ru 0.00206 -0.00383 0.00136 59 Ru 0.01001 0.01378 -0.00359 60 Ru 0.02616 -0.04853 -0.01820 61 Ru -0.02795 0.00783 -0.00509 62 Ru -0.00112 0.00234 1.64140 63 Ru -0.00064 -0.01490 -2.36557 64 Ru 0.00539 0.02439 0.13932 65 Ru -0.00232 -0.03700 -0.28272 66 Ru 0.00492 0.00134 -0.01166 67 Ru 0.01057 -0.00064 -0.00808 68 Ru -0.02461 -0.01781 -0.01366 69 O -0.01416 0.06082 -0.01865 70 O -0.01324 0.01953 -0.00327 71 O -0.01178 -0.01755 0.00420 72 Ti 0.01012 0.01583 -0.00284 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199255 0.017692 20.157156 ( 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 0.045170 -0.040355 23.397686 ( 0.0000, 0.0000, 0.0000) 9 O 3.184742 -0.037581 22.766019 ( 0.0000, 0.0000, 0.0000) 10 O 1.244894 1.540623 21.448007 ( 0.0000, 0.0000, 0.0000) 11 O 5.148802 1.547887 21.465862 ( 0.0000, 0.0000, 0.0000) 12 O 0.011563 -0.032497 25.872156 ( 0.0000, 0.0000, 0.0000) 13 O 4.377051 1.582630 24.629119 ( 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 3.198720 3.079449 20.176123 ( 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 0.011681 3.138852 23.413208 ( 0.0000, 0.0000, 0.0000) 23 O 3.193038 3.147313 22.736586 ( 0.0000, 0.0000, 0.0000) 24 O 1.245688 4.653319 21.409011 ( 0.0000, 0.0000, 0.0000) 25 O 5.152699 4.657888 21.422705 ( 0.0000, 0.0000, 0.0000) 26 O -0.025048 3.067060 25.849905 ( 0.0000, 0.0000, 0.0000) 27 O 4.310466 4.751972 24.725746 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198622 6.211463 20.157518 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.061934 6.163785 23.420101 ( 0.0000, 0.0000, 0.0000) 37 O 3.189842 6.215727 22.609663 ( 0.0000, 0.0000, 0.0000) 38 O 1.239984 7.760184 21.408128 ( 0.0000, 0.0000, 0.0000) 39 O 5.149163 7.756387 21.419289 ( 0.0000, 0.0000, 0.0000) 40 O 0.167940 6.146759 25.819805 ( 0.0000, 0.0000, 0.0000) 41 O 4.540674 7.744235 24.641353 ( 0.0000, 0.0000, 0.0000) 42 O 2.033733 7.648217 24.757343 ( 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 -0.001643 -0.010014 21.441523 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192961 1.530992 21.464988 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205767 -0.004589 24.841937 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.046103 1.505777 24.719009 ( 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 0.004843 3.100143 21.455901 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191662 4.622782 21.382080 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.089200 3.105667 24.751172 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.070691 4.611326 24.795819 ( 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 0.001554 6.204123 21.443024 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192913 7.818582 21.387630 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.103570 7.763309 24.740731 ( 0.0000, 0.0000, 0.0000) 69 O 2.559093 3.667166 26.268655 ( 0.0000, 0.0000, 0.0000) 70 O 3.302429 -0.095677 26.544255 ( 0.0000, 0.0000, 0.0000) 71 O 1.940175 1.497221 24.695348 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.401318 6.366216 24.398699 ( 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 02:45:04 -2.25 +inf -523.418219 3 1 iter: 2 02:46:05 -2.39 -2.64 -532.514337 4 1 iter: 3 02:47:05 -2.65 -1.61 -523.376070 4 1 iter: 4 02:48:06 -3.28 -2.62 -523.315242 3 1 iter: 5 02:49:07 -4.00 -3.00 -523.304813 3 1 iter: 6 02:50:08 -4.50 -3.47 -523.302747 2 1 iter: 7 02:51:09 -4.79 -3.55 -523.301445 2 1 iter: 8 02:52:09 -4.62 -3.47 -523.334407 3 1 iter: 9 02:53:10 -5.20 -2.93 -523.309350 3 1 iter: 10 02:54:11 -5.28 -3.27 -523.305458 3 1 iter: 11 02:55:12 -5.31 -3.53 -523.302318 3 1 iter: 12 02:56:12 -5.47 -3.85 -523.304616 2 1 iter: 13 02:57:13 -5.64 -3.60 -523.302105 2 1 iter: 14 02:58:14 -6.00 -4.15 -523.302008 2 1 iter: 15 02:59:15 -6.17 -4.11 -523.302121 2 1 iter: 16 03:00:16 -6.63 -4.35 -523.301913 2 1 iter: 17 03:01:17 -6.67 -4.22 -523.301781 2 1 iter: 18 03:02:17 -6.69 -4.28 -523.303882 2 1 iter: 19 03:03:17 -6.65 -3.92 -523.302100 2 1 iter: 20 03:04:18 -7.01 -4.74 -523.302032 2 1 iter: 21 03:05:19 -7.37 -4.69 -523.302257 2 1 iter: 22 03:06:20 -7.84 -4.58 -523.302126 2 1 Converged after 22 iterations. Dipole moment: (-69.188963, -31.211708, -0.234099) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.858472 Potential: -572.414376 External: +0.000000 XC: -384.931449 Entropy (-ST): -1.817707 Local: +23.094081 -------------------------- Free energy: -524.210979 Extrapolated: -523.302126 Dipole-layer corrected work functions: 5.683522, 6.393759 eV Fermi level: -6.03864 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.10800 0.44451 0 336 -6.08770 0.41350 0 337 -6.01299 0.29081 0 338 -5.97023 0.22357 1 335 -6.09804 0.42952 1 336 -6.06231 0.37260 1 337 -6.04521 0.34428 1 338 -6.01572 0.29530 No gap Forces in eV/Ang: 0 O 0.00195 -0.00708 -0.33373 1 O -0.00808 -0.02522 0.52714 2 O -0.45460 -0.00222 -0.66248 3 O 0.45253 0.00089 -0.66174 4 O 0.01430 0.01705 -0.02090 5 O -0.04149 0.03209 0.54725 6 O 0.00816 0.01126 -0.06869 7 O -0.00759 0.00602 -0.06260 8 O -0.02355 -0.01714 0.03135 9 O 0.00217 -0.00377 -0.00719 10 O -0.00739 0.03791 0.00124 11 O -0.00198 -0.03532 0.02672 12 O 0.01107 -0.01192 -0.00895 13 O -0.06979 0.01966 -0.00335 14 O 0.00073 -0.00381 -0.33204 15 O -0.00117 0.01831 0.51355 16 O -0.44763 0.00234 -0.66130 17 O 0.45455 0.00209 -0.66198 18 O -0.01040 0.00026 -0.00566 19 O -0.02400 -0.08908 0.59601 20 O -0.03520 -0.01860 -0.00789 21 O 0.03009 -0.02527 -0.01412 22 O -0.01360 -0.06306 -0.00507 23 O -0.02487 -0.04248 0.00907 24 O 0.00790 0.00309 -0.02329 25 O 0.00241 -0.01260 -0.03171 26 O 0.00818 -0.01249 -0.03384 27 O -0.00594 -0.04211 -0.00990 28 O 0.00158 -0.00477 -0.33168 29 O 0.00324 -0.01011 0.43168 30 O -0.44985 -0.00048 -0.66612 31 O 0.45157 -0.00315 -0.66335 32 O -0.00635 0.02060 -0.00278 33 O -0.03429 -0.01454 0.43505 34 O -0.01967 -0.00498 -0.02187 35 O 0.02174 -0.00188 -0.01653 36 O 0.01376 -0.00810 -0.00754 37 O 0.00643 0.00860 0.01616 38 O -0.00645 -0.00345 0.02243 39 O 0.01016 0.02098 0.01634 40 O 0.01977 0.02365 -0.02073 41 O 0.04462 0.03342 0.05567 42 O -0.00037 -0.01700 0.03781 43 O -0.00628 0.01057 1.43074 44 O 0.00249 -0.00519 1.41533 45 O 0.00313 -0.00272 1.40225 46 Ru -0.00017 -0.00462 1.63728 47 Ru 0.00867 0.00765 -2.41404 48 Ru 0.01393 0.14081 0.00746 49 Ru -0.00247 0.03086 -0.25792 50 Ru 0.00967 -0.00062 0.01989 51 Ru 0.01863 0.00749 -0.01512 52 Ru 0.00534 -0.05665 -0.03189 53 Ru 0.01766 0.01696 -0.02743 54 Ru -0.00187 0.00182 1.63709 55 Ru -0.01383 0.01239 -2.34982 56 Ru 0.01810 -0.14747 0.15700 57 Ru 0.00089 0.01763 -0.25195 58 Ru -0.00141 -0.00060 0.00727 59 Ru 0.00714 0.00939 0.01923 60 Ru -0.01151 0.01436 -0.02300 61 Ru -0.01592 0.00025 0.00802 62 Ru -0.00107 0.00241 1.63901 63 Ru -0.00017 -0.01610 -2.37028 64 Ru 0.00809 0.03262 0.12782 65 Ru -0.00377 -0.03557 -0.28023 66 Ru 0.01183 0.00067 -0.00038 67 Ru 0.01296 -0.00379 -0.03803 68 Ru -0.02809 -0.01125 -0.03143 69 O 0.04409 0.01686 -0.02593 70 O -0.01887 0.03769 -0.00242 71 O -0.02130 -0.01334 -0.00443 72 Ti 0.01916 0.03226 -0.00971 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199207 0.018737 20.157053 ( 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 0.044879 -0.040276 23.397440 ( 0.0000, 0.0000, 0.0000) 9 O 3.184663 -0.037899 22.764802 ( 0.0000, 0.0000, 0.0000) 10 O 1.244068 1.542006 21.447721 ( 0.0000, 0.0000, 0.0000) 11 O 5.147909 1.547194 21.466221 ( 0.0000, 0.0000, 0.0000) 12 O 0.013860 -0.032206 25.871053 ( 0.0000, 0.0000, 0.0000) 13 O 4.375626 1.583557 24.628798 ( 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 3.198008 3.079570 20.176023 ( 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 0.009765 3.137751 23.412302 ( 0.0000, 0.0000, 0.0000) 23 O 3.191576 3.146941 22.739075 ( 0.0000, 0.0000, 0.0000) 24 O 1.245271 4.653343 21.408445 ( 0.0000, 0.0000, 0.0000) 25 O 5.152093 4.657633 21.421715 ( 0.0000, 0.0000, 0.0000) 26 O -0.024234 3.066627 25.848126 ( 0.0000, 0.0000, 0.0000) 27 O 4.308271 4.751408 24.727565 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198289 6.211489 20.157575 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.061311 6.163111 23.419413 ( 0.0000, 0.0000, 0.0000) 37 O 3.190690 6.216275 22.609795 ( 0.0000, 0.0000, 0.0000) 38 O 1.239739 7.760083 21.408634 ( 0.0000, 0.0000, 0.0000) 39 O 5.149311 7.756911 21.419309 ( 0.0000, 0.0000, 0.0000) 40 O 0.170434 6.147348 25.817925 ( 0.0000, 0.0000, 0.0000) 41 O 4.543133 7.746538 24.643626 ( 0.0000, 0.0000, 0.0000) 42 O 2.035158 7.647974 24.757170 ( 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 -0.001807 -0.009762 21.441454 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192432 1.532195 21.465255 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206464 -0.004340 24.841418 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.046189 1.506049 24.717307 ( 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 0.003933 3.100242 21.455425 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191211 4.622308 21.383242 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.088087 3.106415 24.755942 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.070598 4.611308 24.795058 ( 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 0.001333 6.204020 21.442654 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192946 7.818403 21.386716 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.104965 7.763581 24.739373 ( 0.0000, 0.0000, 0.0000) 69 O 2.564155 3.660117 26.277894 ( 0.0000, 0.0000, 0.0000) 70 O 3.301170 -0.094128 26.544174 ( 0.0000, 0.0000, 0.0000) 71 O 1.939654 1.497237 24.694938 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.403731 6.368074 24.398481 ( 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 03:08:34 -3.17 +inf -523.306383 2 1 iter: 2 03:09:35 -3.88 -3.36 -523.423960 3 1 iter: 3 03:10:35 -4.18 -2.49 -523.319605 3 1 iter: 4 03:11:36 -4.89 -3.15 -523.304860 3 1 iter: 5 03:12:36 -5.54 -3.49 -523.303889 3 1 iter: 6 03:13:36 -5.88 -3.89 -523.303537 2 1 iter: 7 03:14:37 -5.90 -3.91 -523.302328 2 1 iter: 8 03:15:37 -6.00 -3.98 -523.303069 2 1 iter: 9 03:16:38 -6.19 -4.12 -523.302454 2 1 iter: 10 03:17:38 -6.20 -4.13 -523.302252 2 1 iter: 11 03:18:39 -6.39 -4.18 -523.302145 2 1 iter: 12 03:19:40 -6.65 -4.00 -523.303333 2 1 iter: 13 03:20:40 -7.17 -4.20 -523.302675 2 1 iter: 14 03:21:41 -7.19 -4.61 -523.302812 2 1 iter: 15 03:22:41 -7.40 -4.68 -523.302878 2 1 iter: 16 03:23:42 -7.65 -4.67 -523.302792 2 1 Converged after 16 iterations. Dipole moment: (-69.212780, -31.447826, -0.234844) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.806065 Potential: -572.377667 External: +0.000000 XC: -384.915519 Entropy (-ST): -1.818021 Local: +23.093339 -------------------------- Free energy: -524.211803 Extrapolated: -523.302792 Dipole-layer corrected work functions: 5.682819, 6.395317 eV Fermi level: -6.03907 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.10805 0.44395 0 336 -6.08756 0.41261 0 337 -6.01372 0.29131 0 338 -5.97109 0.22421 1 335 -6.09853 0.42962 1 336 -6.06270 0.37254 1 337 -6.04579 0.34453 1 338 -6.01610 0.29522 No gap Forces in eV/Ang: 0 O 0.00171 -0.00702 -0.33290 1 O -0.00827 -0.02530 0.52651 2 O -0.45464 -0.00213 -0.66152 3 O 0.45253 0.00104 -0.66076 4 O 0.01123 0.01332 -0.01043 5 O -0.04128 0.03283 0.54621 6 O 0.00867 0.01190 -0.06839 7 O -0.00820 0.00625 -0.06296 8 O -0.02048 -0.01484 0.02048 9 O 0.00449 -0.00288 -0.00357 10 O -0.00288 0.01564 0.00160 11 O 0.00325 -0.01886 0.01785 12 O 0.00754 -0.00494 -0.00775 13 O -0.04209 0.01319 -0.00007 14 O 0.00073 -0.00387 -0.33118 15 O -0.00077 0.01816 0.51490 16 O -0.44764 0.00231 -0.66041 17 O 0.45462 0.00198 -0.66110 18 O -0.00384 0.00489 -0.00522 19 O -0.02633 -0.09028 0.59077 20 O -0.03503 -0.01852 -0.00690 21 O 0.02970 -0.02497 -0.01403 22 O -0.00601 -0.03698 -0.00819 23 O -0.01829 -0.02843 0.00926 24 O 0.00414 0.00012 -0.01699 25 O 0.00237 -0.00626 -0.02196 26 O 0.00146 -0.00771 -0.01754 27 O 0.01884 -0.02147 -0.01200 28 O 0.00152 -0.00442 -0.33072 29 O 0.00361 -0.00987 0.43200 30 O -0.44991 -0.00053 -0.66511 31 O 0.45162 -0.00319 -0.66231 32 O -0.00161 0.01037 0.00023 33 O -0.03424 -0.01269 0.43156 34 O -0.02026 -0.00436 -0.02039 35 O 0.02226 -0.00131 -0.01552 36 O 0.00571 -0.00261 -0.00795 37 O 0.00603 0.00757 0.01279 38 O -0.00246 0.00062 0.01509 39 O 0.00796 0.01138 0.01174 40 O 0.01284 0.01276 -0.00309 41 O 0.01377 0.01036 0.04043 42 O -0.00426 -0.01472 0.02953 43 O -0.00625 0.01045 1.43236 44 O 0.00249 -0.00506 1.41778 45 O 0.00319 -0.00307 1.40432 46 Ru -0.00019 -0.00461 1.63891 47 Ru 0.00870 0.00696 -2.40959 48 Ru 0.01464 0.14360 0.00940 49 Ru -0.00160 0.03041 -0.25789 50 Ru 0.01334 0.00153 0.01542 51 Ru 0.01033 0.00265 -0.00992 52 Ru 0.00185 -0.03741 -0.01959 53 Ru -0.00264 0.00476 -0.01170 54 Ru -0.00192 0.00187 1.63860 55 Ru -0.01410 0.01276 -2.34628 56 Ru 0.01719 -0.14527 0.15894 57 Ru 0.00112 0.01789 -0.25291 58 Ru -0.00396 0.00032 0.00444 59 Ru 0.00635 0.00488 0.01081 60 Ru -0.02500 0.01615 -0.02936 61 Ru -0.01992 0.00212 0.00308 62 Ru -0.00109 0.00238 1.64051 63 Ru -0.00027 -0.01574 -2.36521 64 Ru 0.00706 0.02903 0.13149 65 Ru -0.00348 -0.03552 -0.28014 66 Ru 0.00543 -0.00021 -0.00213 67 Ru 0.00995 0.00505 -0.02749 68 Ru -0.01658 -0.00870 -0.02001 69 O -0.01012 0.04472 -0.04651 70 O -0.01341 0.03054 -0.01117 71 O -0.01089 -0.01189 -0.00316 72 Ti 0.01678 0.02242 -0.00752 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199735 0.018838 20.156779 ( 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 0.044309 -0.040944 23.398302 ( 0.0000, 0.0000, 0.0000) 9 O 3.184672 -0.038028 22.765115 ( 0.0000, 0.0000, 0.0000) 10 O 1.244262 1.542104 21.447771 ( 0.0000, 0.0000, 0.0000) 11 O 5.148196 1.546856 21.467080 ( 0.0000, 0.0000, 0.0000) 12 O 0.012979 -0.032790 25.871543 ( 0.0000, 0.0000, 0.0000) 13 O 4.374985 1.584604 24.628699 ( 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 3.198142 3.079648 20.176100 ( 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 0.010255 3.136673 23.412594 ( 0.0000, 0.0000, 0.0000) 23 O 3.190981 3.146471 22.738355 ( 0.0000, 0.0000, 0.0000) 24 O 1.245861 4.653341 21.407610 ( 0.0000, 0.0000, 0.0000) 25 O 5.152343 4.657553 21.421546 ( 0.0000, 0.0000, 0.0000) 26 O -0.023595 3.066223 25.847872 ( 0.0000, 0.0000, 0.0000) 27 O 4.308503 4.750921 24.727150 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198356 6.211858 20.157390 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.062555 6.162865 23.419449 ( 0.0000, 0.0000, 0.0000) 37 O 3.190247 6.216356 22.609814 ( 0.0000, 0.0000, 0.0000) 38 O 1.239648 7.760076 21.408775 ( 0.0000, 0.0000, 0.0000) 39 O 5.149449 7.756918 21.419821 ( 0.0000, 0.0000, 0.0000) 40 O 0.171564 6.147373 25.818221 ( 0.0000, 0.0000, 0.0000) 41 O 4.543835 7.746564 24.643778 ( 0.0000, 0.0000, 0.0000) 42 O 2.034876 7.647545 24.758107 ( 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 -0.001590 -0.009868 21.442035 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192942 1.532098 21.464839 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206212 -0.005463 24.840487 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.046828 1.505669 24.717275 ( 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 0.004294 3.100187 21.455657 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191654 4.623046 21.383034 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.086850 3.105570 24.753789 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.071667 4.611284 24.795542 ( 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 0.001733 6.203906 21.442472 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193169 7.818377 21.386359 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.104869 7.762975 24.739376 ( 0.0000, 0.0000, 0.0000) 69 O 2.561621 3.665095 26.273786 ( 0.0000, 0.0000, 0.0000) 70 O 3.301252 -0.094324 26.543587 ( 0.0000, 0.0000, 0.0000) 71 O 1.938988 1.496079 24.694985 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.404319 6.368400 24.398617 ( 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 03:25:56 -3.64 +inf -523.406472 3 1 iter: 2 03:26:57 -2.36 -2.53 -536.952549 3 1 iter: 3 03:27:58 -2.57 -1.56 -523.362844 4 1 iter: 4 03:28:59 -3.42 -2.76 -523.337076 3 1 iter: 5 03:29:59 -3.91 -2.98 -523.315601 3 1 iter: 6 03:31:00 -4.25 -3.17 -523.306068 3 1 iter: 7 03:32:01 -4.68 -3.82 -523.304205 2 1 iter: 8 03:33:02 -5.24 -4.08 -523.305238 2 1 iter: 9 03:34:02 -5.48 -3.89 -523.303467 2 1 iter: 10 03:35:03 -5.95 -4.21 -523.304084 2 1 iter: 11 03:36:03 -6.21 -4.33 -523.303525 2 1 iter: 12 03:37:04 -6.46 -4.27 -523.303645 2 1 iter: 13 03:38:05 -6.72 -4.73 -523.303673 2 1 iter: 14 03:39:05 -7.04 -4.79 -523.303766 2 1 iter: 15 03:40:06 -7.24 -4.72 -523.303423 2 1 iter: 16 03:41:07 -7.56 -4.57 -523.303667 2 1 Converged after 16 iterations. Dipole moment: (-69.216260, -31.246125, -0.235299) |e|*Ang Energy contributions relative to reference atoms: (reference = -2958155.210221) Kinetic: +411.910432 Potential: -572.456295 External: +0.000000 XC: -384.941025 Entropy (-ST): -1.817410 Local: +23.091926 -------------------------- Free energy: -524.212371 Extrapolated: -523.303667 Dipole-layer corrected work functions: 5.683076, 6.396955 eV Fermi level: -6.04002 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 335 -6.10962 0.44488 0 336 -6.08849 0.41258 0 337 -6.01456 0.29114 0 338 -5.97271 0.22520 1 335 -6.09981 0.43013 1 336 -6.06344 0.37220 1 337 -6.04653 0.34418 1 338 -6.01695 0.29506 No gap Forces in eV/Ang: 0 O 0.00186 -0.00699 -0.33418 1 O -0.00848 -0.02516 0.52418 2 O -0.45575 -0.00212 -0.66099 3 O 0.45364 0.00109 -0.66028 4 O 0.00697 0.01225 -0.01307 5 O -0.04093 0.03306 0.55018 6 O 0.00822 0.01230 -0.06931 7 O -0.00774 0.00635 -0.06291 8 O -0.01650 -0.01020 0.01295 9 O 0.00389 -0.00165 -0.00741 10 O -0.00163 0.01223 0.00078 11 O 0.00607 -0.01285 0.01183 12 O 0.01439 -0.00152 -0.01838 13 O -0.04088 -0.00932 0.00388 14 O 0.00092 -0.00394 -0.33266 15 O -0.00068 0.01808 0.51296 16 O -0.44870 0.00234 -0.65987 17 O 0.45566 0.00202 -0.66057 18 O -0.00314 0.00647 -0.00312 19 O -0.02608 -0.09160 0.59236 20 O -0.03542 -0.01854 -0.00720 21 O 0.03011 -0.02510 -0.01408 22 O -0.00938 -0.02802 -0.00811 23 O -0.01354 -0.01554 -0.00380 24 O -0.00182 -0.00284 -0.01255 25 O 0.00277 -0.00654 -0.01779 26 O -0.00809 -0.00489 -0.01661 27 O 0.00263 -0.01460 -0.01392 28 O 0.00161 -0.00438 -0.33203 29 O 0.00369 -0.01008 0.43057 30 O -0.45098 -0.00058 -0.66467 31 O 0.45261 -0.00326 -0.66191 32 O -0.00047 0.00960 -0.00031 33 O -0.03447 -0.01143 0.42997 34 O -0.02019 -0.00462 -0.02144 35 O 0.02241 -0.00099 -0.01566 36 O -0.00256 -0.00601 -0.00900 37 O 0.01261 0.01231 0.01960 38 O 0.00593 0.00276 0.01324 39 O 0.00950 0.00972 0.00741 40 O 0.00878 0.00595 -0.00442 41 O 0.00297 0.00118 0.03867 42 O 0.00889 -0.02151 0.02356 43 O -0.00623 0.01047 1.42928 44 O 0.00260 -0.00508 1.41424 45 O 0.00315 -0.00320 1.40082 46 Ru -0.00018 -0.00456 1.64054 47 Ru 0.00867 0.00750 -2.41303 48 Ru 0.01480 0.14394 0.00414 49 Ru -0.00177 0.03055 -0.25812 50 Ru 0.01023 0.00125 0.01305 51 Ru 0.00547 -0.00367 -0.00941 52 Ru 0.00386 -0.01584 -0.00092 53 Ru -0.00247 0.00070 -0.00014 54 Ru -0.00191 0.00202 1.64035 55 Ru -0.01406 0.01270 -2.35012 56 Ru 0.01612 -0.14561 0.15751 57 Ru 0.00094 0.01717 -0.25468 58 Ru -0.00130 0.00123 0.00152 59 Ru 0.00442 -0.00979 0.00496 60 Ru 0.00459 -0.00172 0.00110 61 Ru -0.03019 0.00215 0.00611 62 Ru -0.00104 0.00221 1.64214 63 Ru -0.00014 -0.01609 -2.36898 64 Ru 0.00644 0.03020 0.12546 65 Ru -0.00397 -0.03501 -0.28139 66 Ru 0.00441 -0.00314 0.00108 67 Ru 0.00728 0.01066 -0.01955 68 Ru -0.01089 -0.00100 -0.00710 69 O 0.03561 -0.00013 -0.02212 70 O -0.01439 0.03639 -0.01284 71 O -0.01127 -0.00873 -0.00268 72 Ti 0.00982 0.01652 -0.00680 Writing to Ti-B28-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.681 4.680 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 525.557 525.557 1.0% | Hamiltonian: 21.537 0.006 0.0% | Atomic: 2.931 0.035 0.0% | XC Correction: 2.896 2.896 0.0% | Calculate atomic Hamiltonians: 0.349 0.349 0.0% | Communicate: 9.049 9.049 0.0% | Hartree integrate/restrict: 0.166 0.166 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.362 2.107 0.0% | Communicate bwd 0: 0.581 0.581 0.0% | Communicate bwd 1: 0.652 0.652 0.0% | Communicate fwd 0: 0.550 0.550 0.0% | Communicate fwd 1: 0.694 0.694 0.0% | fft: 0.367 0.367 0.0% | fft2: 0.410 0.410 0.0% | XC 3D grid: 3.655 3.655 0.0% | vbar: 0.018 0.018 0.0% | LCAO initialization: 44.158 4.295 0.0% | LCAO eigensolver: 20.800 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.973 6.973 0.0% | Orbital Layouts: 13.749 13.749 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.057 0.057 0.0% | LCAO to grid: 16.277 16.277 0.0% | Set positions (LCAO WFS): 2.787 2.201 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.314 0.314 0.0% | mktci: 0.267 0.267 0.0% | Redistribute: 0.052 0.052 0.0% | SCF-cycle: 48922.537 1.900 0.0% | Davidson: 48111.328 7699.020 15.0% |-----| Apply hamiltonian: 1028.084 1028.084 2.0% || Subspace diag: 7488.636 0.492 0.0% | calc_h_matrix: 2715.320 1876.616 3.6% || Apply hamiltonian: 838.704 838.704 1.6% || diagonalize: 395.322 395.322 0.8% | rotate_psi: 4377.503 4377.503 8.5% |--| calc. matrices: 19304.669 13680.319 26.6% |----------| Apply hamiltonian: 5624.350 5624.350 10.9% |---| diagonalize: 3926.533 3926.533 7.6% |--| rotate_psi: 8664.386 8664.386 16.8% |------| Density: 102.868 0.028 0.0% | Atomic density matrices: 12.320 12.320 0.0% | Mix: 3.708 3.708 0.0% | Multipole moments: 0.635 0.635 0.0% | Pseudo density: 86.177 86.154 0.2% | Symmetrize density: 0.022 0.022 0.0% | Hamiltonian: 466.969 0.134 0.0% | Atomic: 62.645 0.765 0.0% | XC Correction: 61.880 61.880 0.1% | Calculate atomic Hamiltonians: 7.637 7.637 0.0% | Communicate: 196.893 196.893 0.4% | Hartree integrate/restrict: 3.546 3.546 0.0% | Poisson: 116.312 46.041 0.1% | Communicate bwd 0: 12.538 12.538 0.0% | Communicate bwd 1: 14.080 14.080 0.0% | Communicate fwd 0: 11.860 11.860 0.0% | Communicate fwd 1: 14.943 14.943 0.0% | fft: 7.976 7.976 0.0% | fft2: 8.873 8.873 0.0% | XC 3D grid: 79.410 79.410 0.2% | vbar: 0.391 0.391 0.0% | Orthonormalize: 239.472 0.036 0.0% | calc_s_matrix: 41.316 41.316 0.1% | inverse-cholesky: 100.295 100.295 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 97.819 97.819 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1912.990 1912.990 3.7% || ------------------------------------------------------------------- Total: 51431.513 100.0% Memory usage: 495.50 MiB Date: Thu Dec 9 03:41:22 2021