___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node424.cluster Date: Wed Dec 8 11:23:13 2021 Arch: x86_64 Pid: 37025 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: -2756063.679360 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: 81.88 MiB Calculator: 220.93 MiB Density: 6.09 MiB Arrays: 1.56 MiB Localized functions: 3.95 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: 213.55 MiB Arrays psit_nG: 140.62 MiB Eigensolver: 71.89 MiB Projections: 0.48 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 1320 Number of bands in calculation: 400 Bands to converge: occupied states only Number of valence electrons: 660 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 400 bands from LCAO basis set O Ru O O O Ti Ti O O O O Ti 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 3.198815 -0.002206 20.156843 ( 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 -0.003499 -0.010307 23.386435 ( 0.0000, 0.0000, 0.0000) 9 O 3.206445 -0.029567 22.714726 ( 0.0000, 0.0000, 0.0000) 10 O 1.251055 1.542019 21.422638 ( 0.0000, 0.0000, 0.0000) 11 O 5.148888 1.541166 21.420623 ( 0.0000, 0.0000, 0.0000) 12 O -0.002932 -0.035215 25.770349 ( 0.0000, 0.0000, 0.0000) 13 O 4.417575 1.486342 24.620080 ( 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 3.200777 3.107801 20.166948 ( 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 -0.009165 3.056342 23.389502 ( 0.0000, 0.0000, 0.0000) 23 O 3.202080 3.106409 22.684363 ( 0.0000, 0.0000, 0.0000) 24 O 1.234857 4.648981 21.425971 ( 0.0000, 0.0000, 0.0000) 25 O 5.162233 4.650678 21.423412 ( 0.0000, 0.0000, 0.0000) 26 O -0.002109 3.116814 25.787862 ( 0.0000, 0.0000, 0.0000) 27 O 4.460487 4.749205 24.614998 ( 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 3.198253 6.211045 20.160553 ( 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 -0.006646 6.260391 23.367526 ( 0.0000, 0.0000, 0.0000) 37 O 3.199833 6.230339 22.543829 ( 0.0000, 0.0000, 0.0000) 38 O 1.239474 7.777551 21.407420 ( 0.0000, 0.0000, 0.0000) 39 O 5.159835 7.777387 21.405137 ( 0.0000, 0.0000, 0.0000) 40 O 0.012473 6.201049 26.023822 ( 0.0000, 0.0000, 0.0000) 41 O 4.410259 7.725022 24.721586 ( 0.0000, 0.0000, 0.0000) 42 O 1.975577 7.724673 24.695721 ( 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 0.002434 -0.002878 21.438098 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201082 1.539623 21.464553 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189298 -0.013992 24.923703 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005755 1.543634 24.702965 ( 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 0.000640 3.094055 21.442804 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199074 4.636669 21.441536 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.001305 6.215405 21.417359 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.200494 7.803918 21.442317 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004212 7.677728 24.757181 ( 0.0000, 0.0000, 0.0000) 67 O 3.173751 0.066737 26.605842 ( 0.0000, 0.0000, 0.0000) 68 O 1.965721 1.487341 24.604533 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.194255 6.214166 24.521587 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.191790 3.143884 24.653607 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.003587 4.745078 24.769240 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:25:11 +0.45 +inf -684.471325 4 1 iter: 2 11:26:10 +1.95 -1.01 -2007.325589 36 1 iter: 3 11:27:10 +0.29 -0.60 -566.849058 37 1 iter: 4 11:28:10 +1.09 -1.10 -600.791404 36 1 iter: 5 11:29:09 +1.09 -1.11 -614.615775 33 1 iter: 6 11:30:09 +0.73 -1.16 -608.835532 37 1 iter: 7 11:31:09 -0.03 -1.21 -537.431063 38 1 iter: 8 11:32:09 -0.69 -1.33 -587.058426 3 1 iter: 9 11:33:08 -0.31 -1.22 -534.586146 35 1 iter: 10 11:34:08 -0.63 -1.38 -525.615870 3 1 iter: 11 11:35:07 -0.75 -1.47 -526.229853 35 1 iter: 12 11:36:07 -1.02 -1.46 -524.728974 37 1 iter: 13 11:37:07 -1.32 -1.53 -522.620383 4 1 iter: 14 11:38:06 -1.41 -1.58 -541.877711 3 1 iter: 15 11:39:06 -1.52 -1.36 -523.134557 4 1 iter: 16 11:40:06 -1.76 -1.59 -522.277412 4 1 iter: 17 11:41:06 -1.57 -1.68 -525.110018 36 1 iter: 18 11:42:05 -1.98 -1.66 -521.072784 3 1 iter: 19 11:43:05 -2.08 -1.95 -521.861821 4 1 iter: 20 11:44:05 -2.31 -1.95 -520.827464 3 1 iter: 21 11:45:04 -2.53 -2.21 -520.616015 4 1 iter: 22 11:46:04 -2.87 -2.36 -520.592124 3 1 iter: 23 11:47:04 -2.89 -2.42 -520.482994 3 1 iter: 24 11:48:03 -3.24 -2.43 -520.468519 3 1 iter: 25 11:49:03 -3.32 -2.56 -520.563704 3 1 iter: 26 11:50:02 -3.41 -2.44 -520.451879 3 1 iter: 27 11:51:01 -3.53 -2.58 -520.430261 3 1 iter: 28 11:52:01 -3.45 -2.73 -520.444448 3 1 iter: 29 11:53:00 -3.56 -2.88 -520.427729 3 1 iter: 30 11:54:00 -4.03 -3.01 -520.440684 3 1 iter: 31 11:55:00 -4.21 -3.04 -520.444398 3 1 iter: 32 11:55:59 -4.27 -3.03 -520.443994 3 1 iter: 33 11:56:59 -4.42 -2.84 -520.429203 3 1 iter: 34 11:57:58 -4.62 -3.26 -520.437549 2 1 iter: 35 11:58:58 -4.84 -3.27 -520.430789 3 1 iter: 36 11:59:57 -4.73 -3.44 -520.435444 2 1 iter: 37 12:00:57 -5.11 -3.56 -520.432966 3 1 iter: 38 12:01:57 -5.02 -3.64 -520.432618 2 1 iter: 39 12:02:57 -5.57 -3.76 -520.431866 2 1 iter: 40 12:03:56 -5.66 -3.91 -520.434011 2 1 iter: 41 12:04:56 -5.84 -3.87 -520.431919 2 1 iter: 42 12:05:56 -6.15 -3.91 -520.432127 2 1 iter: 43 12:06:56 -6.07 -3.98 -520.432298 2 1 iter: 44 12:07:56 -6.34 -4.18 -520.432236 2 1 iter: 45 12:08:56 -6.37 -4.15 -520.432571 2 1 iter: 46 12:09:56 -6.85 -4.24 -520.432610 2 1 iter: 47 12:10:56 -6.92 -4.28 -520.431633 2 1 iter: 48 12:11:56 -6.94 -4.18 -520.432888 2 1 iter: 49 12:12:56 -6.99 -4.25 -520.432611 2 1 iter: 50 12:13:56 -7.01 -4.54 -520.432199 2 1 iter: 51 12:14:55 -7.36 -4.39 -520.432531 2 1 iter: 52 12:15:55 -7.74 -4.68 -520.432488 2 1 Converged after 52 iterations. Dipole moment: (-58.893571, -45.799495, -0.030974) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +412.956374 Potential: -569.748724 External: +0.000000 XC: -386.114812 Entropy (-ST): -1.740246 Local: +23.344797 -------------------------- Free energy: -521.302611 Extrapolated: -520.432488 Dipole-layer corrected work functions: 5.682927, 5.776899 eV Fermi level: -5.72991 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.81435 0.46625 0 329 -5.80860 0.45811 0 330 -5.71203 0.30361 0 331 -5.67967 0.25132 1 328 -5.80675 0.45545 1 329 -5.73806 0.34691 1 330 -5.71196 0.30349 1 331 -5.65265 0.21061 Gap: 0.009 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=330, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00022 -0.02094 -0.30316 1 O -0.00161 -0.01637 0.56763 2 O -0.45190 0.00064 -0.66235 3 O 0.45313 0.00151 -0.66271 4 O 0.01540 0.28136 0.18076 5 O 0.00187 0.02333 0.39318 6 O 0.00986 0.01061 -0.06251 7 O -0.00739 0.00864 -0.05724 8 O -0.04497 -0.40406 0.10753 9 O -0.01353 0.12918 0.39683 10 O -0.01806 0.08594 0.04359 11 O -0.01354 0.10088 0.07557 12 O 0.00727 -0.04489 -0.65389 13 O -0.36362 1.85350 0.73489 14 O -0.00155 -0.00283 -0.35443 15 O -0.00205 0.00167 0.52766 16 O -0.45145 -0.00102 -0.66654 17 O 0.45189 -0.00142 -0.66413 18 O -0.01426 -0.21602 0.21778 19 O 0.00541 -0.02323 0.43106 20 O -0.02759 -0.00331 -0.06789 21 O 0.02816 -0.00445 -0.06455 22 O 0.41849 0.44783 -0.29973 23 O -0.14596 0.10331 2.32075 24 O 0.15928 0.04417 0.15323 25 O -0.19047 0.02134 0.07521 26 O 0.61751 1.32167 0.55482 27 O -2.03796 -0.83566 0.85285 28 O -0.00164 0.01708 -0.35759 29 O -0.00153 0.00936 0.46407 30 O -0.45358 -0.00023 -0.66164 31 O 0.45642 -0.00048 -0.66200 32 O -0.00885 -0.03626 0.17339 33 O 0.01147 -0.03726 0.32438 34 O -0.01648 -0.01315 -0.04985 35 O 0.01412 -0.01153 -0.05092 36 O 0.49608 -0.66341 0.67036 37 O -0.09707 -0.24006 3.39322 38 O 0.05891 -0.12584 0.03564 39 O -0.08276 -0.13354 0.06425 40 O 0.51203 -1.13251 -1.02828 41 O -0.18300 -1.20175 0.46374 42 O -0.02160 -0.94194 0.50240 43 O -0.00054 0.00317 1.42848 44 O -0.00099 0.00782 1.42072 45 O -0.00185 -0.00902 1.42183 46 Ru 0.00054 -0.00377 1.62406 47 Ru 0.00196 0.00056 -2.42150 48 Ru 0.00067 0.03677 0.22540 49 Ru 0.00234 0.05792 -0.28439 50 Ru -0.00252 0.08514 0.21066 51 Ru -0.04371 -0.89846 -0.85017 52 Ru -0.07698 -0.13955 -1.25818 53 Ru -0.06206 -1.15544 -0.75450 54 Ru -0.00059 0.00606 1.64550 55 Ru 0.00127 0.01529 -2.39771 56 Ru 0.01009 -0.01300 0.29974 57 Ru -0.00227 -0.06346 -0.27237 58 Ru -0.01610 -0.28386 -0.39858 59 Ru -0.01560 0.29168 -1.80012 60 Ru -0.00123 -0.00315 1.64692 61 Ru 0.00004 -0.01320 -2.39972 62 Ru 0.00723 -0.02866 0.32659 63 Ru 0.00479 0.00667 -0.30925 64 Ru -0.04175 0.16864 -0.60037 65 Ru -0.03447 0.62378 -1.48911 66 Ru 0.04338 2.07764 -0.31824 67 O 0.01054 -0.15229 0.91549 68 O 0.49563 1.80346 0.76237 69 Ti 0.54469 1.87605 -2.29605 70 Ti 0.64134 -2.17493 -2.92282 71 Ti -0.48612 -0.60236 1.72699 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198982 0.000836 20.158798 ( 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 -0.003985 -0.014676 23.387598 ( 0.0000, 0.0000, 0.0000) 9 O 3.206299 -0.028171 22.719017 ( 0.0000, 0.0000, 0.0000) 10 O 1.250860 1.542948 21.423109 ( 0.0000, 0.0000, 0.0000) 11 O 5.148742 1.542257 21.421440 ( 0.0000, 0.0000, 0.0000) 12 O -0.002853 -0.035700 25.763279 ( 0.0000, 0.0000, 0.0000) 13 O 4.413643 1.506384 24.628026 ( 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 3.200622 3.105465 20.169303 ( 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 -0.004640 3.061185 23.386261 ( 0.0000, 0.0000, 0.0000) 23 O 3.200501 3.107526 22.709457 ( 0.0000, 0.0000, 0.0000) 24 O 1.236579 4.649459 21.427628 ( 0.0000, 0.0000, 0.0000) 25 O 5.160174 4.650909 21.424225 ( 0.0000, 0.0000, 0.0000) 26 O 0.004568 3.131105 25.793862 ( 0.0000, 0.0000, 0.0000) 27 O 4.438450 4.740169 24.624220 ( 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 3.198158 6.210653 20.162428 ( 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 -0.001282 6.253218 23.374774 ( 0.0000, 0.0000, 0.0000) 37 O 3.198783 6.227743 22.580520 ( 0.0000, 0.0000, 0.0000) 38 O 1.240111 7.776191 21.407805 ( 0.0000, 0.0000, 0.0000) 39 O 5.158940 7.775943 21.405831 ( 0.0000, 0.0000, 0.0000) 40 O 0.018009 6.188803 26.012704 ( 0.0000, 0.0000, 0.0000) 41 O 4.408280 7.712028 24.726600 ( 0.0000, 0.0000, 0.0000) 42 O 1.975343 7.714488 24.701154 ( 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 0.002407 -0.001957 21.440375 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200609 1.529908 21.455360 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188465 -0.015501 24.910099 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006426 1.531140 24.694807 ( 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 0.000466 3.090986 21.438494 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198906 4.639823 21.422071 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000854 6.217229 21.410867 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.200121 7.810663 21.426215 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003743 7.700194 24.753739 ( 0.0000, 0.0000, 0.0000) 67 O 3.173864 0.065090 26.615741 ( 0.0000, 0.0000, 0.0000) 68 O 1.971080 1.506842 24.612777 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200145 6.234452 24.496760 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198725 3.120366 24.622003 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.008843 4.738565 24.787914 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:18:10 -1.45 +inf -524.289462 4 1 iter: 2 12:19:10 -0.81 -1.91 -698.948147 35 1 iter: 3 12:20:10 -1.36 -1.01 -525.621288 36 1 iter: 4 12:21:09 -1.83 -1.80 -521.573400 3 1 iter: 5 12:22:09 -2.31 -2.38 -521.512906 3 1 iter: 6 12:23:09 -2.86 -2.39 -521.361455 3 1 iter: 7 12:24:09 -3.16 -2.62 -521.338442 3 1 iter: 8 12:25:09 -3.21 -2.73 -521.267221 3 1 iter: 9 12:26:08 -3.68 -2.83 -521.282880 3 1 iter: 10 12:27:08 -3.75 -2.88 -521.260738 3 1 iter: 11 12:28:08 -3.95 -2.93 -521.262165 1 1 iter: 12 12:29:07 -4.18 -2.86 -521.264432 2 1 iter: 13 12:30:07 -4.21 -3.15 -521.257801 3 1 iter: 14 12:31:07 -4.55 -3.21 -521.252589 3 1 iter: 15 12:32:07 -4.67 -3.44 -521.255037 2 1 iter: 16 12:33:07 -4.96 -3.54 -521.259891 2 1 iter: 17 12:34:06 -5.34 -3.46 -521.252664 2 1 iter: 18 12:35:06 -5.46 -3.44 -521.253855 2 1 iter: 19 12:36:06 -5.53 -3.74 -521.257363 2 1 iter: 20 12:37:06 -5.75 -3.80 -521.255223 2 1 iter: 21 12:38:05 -5.89 -3.99 -521.254799 2 1 iter: 22 12:39:05 -6.20 -3.83 -521.255773 2 1 iter: 23 12:40:05 -6.55 -4.21 -521.255956 2 1 iter: 24 12:41:04 -6.62 -4.35 -521.255145 2 1 iter: 25 12:42:04 -6.90 -4.14 -521.255716 2 1 iter: 26 12:43:04 -7.16 -4.43 -521.255691 2 1 iter: 27 12:44:03 -7.42 -4.71 -521.255598 2 1 Converged after 27 iterations. Dipole moment: (-59.869090, -45.604715, -0.058664) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +414.091292 Potential: -571.119254 External: +0.000000 XC: -386.764150 Entropy (-ST): -1.727245 Local: +23.400136 -------------------------- Free energy: -522.119221 Extrapolated: -521.255598 Dipole-layer corrected work functions: 5.683790, 5.861771 eV Fermi level: -5.77278 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.85899 0.46873 0 329 -5.83280 0.43047 0 330 -5.76770 0.32487 0 331 -5.71851 0.24504 1 328 -5.84324 0.44614 1 329 -5.78252 0.34956 1 330 -5.74627 0.28941 1 331 -5.69052 0.20347 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00041 -0.02150 -0.30200 1 O -0.00090 -0.01470 0.56563 2 O -0.45171 0.00122 -0.66200 3 O 0.45250 0.00215 -0.66242 4 O 0.01729 0.24134 0.03709 5 O 0.00108 0.02625 0.41474 6 O 0.00983 0.01394 -0.05017 7 O -0.00793 0.01128 -0.04564 8 O -0.05847 -0.38771 0.15637 9 O -0.00792 0.09384 0.36404 10 O -0.00135 0.05703 0.01931 11 O -0.03090 0.07618 0.05373 12 O -0.01753 0.04889 -0.56720 13 O -0.26731 1.64445 0.69557 14 O -0.00185 -0.00686 -0.35376 15 O -0.00161 0.00321 0.50906 16 O -0.45100 -0.00082 -0.66723 17 O 0.45158 -0.00114 -0.66424 18 O -0.01151 -0.19550 0.15209 19 O 0.00259 -0.03282 0.39303 20 O -0.03000 -0.00566 -0.05419 21 O 0.03049 -0.00683 -0.05154 22 O 0.38392 0.31399 -0.28586 23 O -0.15562 0.12165 1.73131 24 O 0.13251 0.04889 0.05768 25 O -0.17544 0.02976 0.00129 26 O 0.59340 1.03452 0.41830 27 O -1.92708 -0.74074 0.87362 28 O -0.00175 0.02145 -0.35874 29 O -0.00065 0.00591 0.45405 30 O -0.45318 -0.00083 -0.66234 31 O 0.45566 -0.00129 -0.66278 32 O -0.00664 -0.02338 0.11069 33 O 0.00714 -0.03036 0.28103 34 O -0.01285 -0.01361 -0.03319 35 O 0.01038 -0.01139 -0.03385 36 O 0.46545 -0.51445 0.53443 37 O -0.11494 -0.13526 2.41475 38 O 0.06651 -0.10350 -0.00907 39 O -0.09231 -0.11753 0.02069 40 O 0.47498 -0.84540 -1.01090 41 O -0.08874 -0.95506 0.43696 42 O -0.16630 -0.66649 0.50573 43 O -0.00007 0.00277 1.42263 44 O -0.00059 0.00817 1.41393 45 O -0.00126 -0.00931 1.41509 46 Ru 0.00014 -0.00349 1.62096 47 Ru 0.00147 -0.00053 -2.41668 48 Ru 0.00052 0.04774 0.13389 49 Ru 0.00300 0.05755 -0.29061 50 Ru -0.00192 0.02675 0.14097 51 Ru -0.04749 -0.57763 -0.59209 52 Ru -0.13872 -0.07210 -0.44375 53 Ru 0.07398 -0.26646 -0.53170 54 Ru -0.00042 0.00634 1.64366 55 Ru 0.00022 0.01233 -2.38531 56 Ru 0.00934 -0.02061 0.26933 57 Ru -0.00130 -0.06689 -0.29269 58 Ru -0.00390 -0.12336 -0.21443 59 Ru 0.01636 0.23834 -1.25402 60 Ru -0.00103 -0.00367 1.64657 61 Ru -0.00053 -0.00890 -2.39499 62 Ru 0.00506 -0.03066 0.27227 63 Ru 0.00514 0.01199 -0.32050 64 Ru -0.02070 0.05945 -0.26502 65 Ru -0.04073 0.26695 -0.90959 66 Ru 0.10698 1.09189 -0.29688 67 O 0.02884 -0.18767 0.00458 68 O 0.24103 1.51788 0.71976 69 Ti 0.73463 1.61107 -1.98127 70 Ti 0.81528 -2.10160 -2.62125 71 Ti -0.72697 -0.56373 1.47341 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199183 0.003620 20.159174 ( 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 -0.004668 -0.019165 23.389429 ( 0.0000, 0.0000, 0.0000) 9 O 3.206209 -0.027096 22.723226 ( 0.0000, 0.0000, 0.0000) 10 O 1.250850 1.543599 21.423324 ( 0.0000, 0.0000, 0.0000) 11 O 5.148377 1.543131 21.422054 ( 0.0000, 0.0000, 0.0000) 12 O -0.003066 -0.035098 25.756734 ( 0.0000, 0.0000, 0.0000) 13 O 4.410579 1.525373 24.636076 ( 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 3.200490 3.103206 20.171042 ( 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 -0.000202 3.064775 23.382952 ( 0.0000, 0.0000, 0.0000) 23 O 3.198693 3.108943 22.729311 ( 0.0000, 0.0000, 0.0000) 24 O 1.238106 4.650027 21.428261 ( 0.0000, 0.0000, 0.0000) 25 O 5.158145 4.651257 21.424212 ( 0.0000, 0.0000, 0.0000) 26 O 0.011440 3.142993 25.798661 ( 0.0000, 0.0000, 0.0000) 27 O 4.416147 4.731616 24.634357 ( 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 3.198081 6.210387 20.163688 ( 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 0.004104 6.247309 23.380920 ( 0.0000, 0.0000, 0.0000) 37 O 3.197444 6.226214 22.608151 ( 0.0000, 0.0000, 0.0000) 38 O 1.240885 7.774999 21.407683 ( 0.0000, 0.0000, 0.0000) 39 O 5.157866 7.774587 21.406055 ( 0.0000, 0.0000, 0.0000) 40 O 0.023503 6.179109 26.000989 ( 0.0000, 0.0000, 0.0000) 41 O 4.407287 7.701046 24.731657 ( 0.0000, 0.0000, 0.0000) 42 O 1.973361 7.706863 24.707019 ( 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 0.002385 -0.001669 21.441984 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200057 1.523331 21.448591 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186834 -0.016312 24.905260 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005517 1.528385 24.688725 ( 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 0.000426 3.089616 21.436077 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199107 4.642567 21.407736 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000622 6.217877 21.407920 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.199647 7.813624 21.415886 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002478 7.712484 24.750305 ( 0.0000, 0.0000, 0.0000) 67 O 3.174206 0.062901 26.615451 ( 0.0000, 0.0000, 0.0000) 68 O 1.973779 1.524335 24.621106 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.208735 6.253033 24.473905 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.208243 3.096025 24.591722 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.017363 4.732043 24.804903 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:46:18 -1.61 +inf -528.028718 4 1 iter: 2 12:47:18 -0.25 -1.74 -884.926135 37 1 iter: 3 12:48:18 -1.04 -0.90 -537.514501 37 1 iter: 4 12:49:18 -1.28 -1.57 -523.035101 4 1 iter: 5 12:50:18 -1.89 -2.03 -522.223855 3 1 iter: 6 12:51:17 -2.31 -2.39 -521.999634 3 1 iter: 7 12:52:17 -2.45 -2.55 -522.062270 3 1 iter: 8 12:53:17 -2.86 -2.45 -521.876721 3 1 iter: 9 12:54:17 -3.12 -2.67 -521.861214 3 1 iter: 10 12:55:17 -3.33 -2.71 -521.878338 3 1 iter: 11 12:56:17 -3.64 -2.82 -521.848154 3 1 iter: 12 12:57:17 -3.91 -3.10 -521.839388 3 1 iter: 13 12:58:16 -4.14 -2.86 -521.839130 3 1 iter: 14 12:59:16 -4.28 -2.97 -521.837116 3 1 iter: 15 13:00:16 -4.38 -3.34 -521.831954 3 1 iter: 16 13:01:16 -4.45 -3.16 -521.833653 2 1 iter: 17 13:02:16 -4.81 -3.60 -521.835568 2 1 iter: 18 13:03:16 -5.08 -3.68 -521.837204 2 1 iter: 19 13:04:15 -5.41 -3.76 -521.833185 2 1 iter: 20 13:05:15 -5.62 -3.77 -521.835013 2 1 iter: 21 13:06:15 -5.77 -3.95 -521.836743 2 1 iter: 22 13:07:14 -6.03 -3.84 -521.835059 2 1 iter: 23 13:08:14 -6.09 -4.04 -521.834637 2 1 iter: 24 13:09:13 -6.40 -4.23 -521.835427 2 1 iter: 25 13:10:13 -6.42 -4.28 -521.835420 2 1 iter: 26 13:11:12 -6.57 -4.34 -521.834575 2 1 iter: 27 13:12:12 -6.87 -4.27 -521.835114 2 1 iter: 28 13:13:11 -6.95 -4.65 -521.835587 2 1 iter: 29 13:14:11 -7.08 -4.48 -521.835010 2 1 iter: 30 13:15:10 -7.35 -4.73 -521.835217 2 1 iter: 31 13:16:10 -7.57 -4.78 -521.835416 2 1 Converged after 31 iterations. Dipole moment: (-60.792008, -45.416231, -0.068513) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +418.601303 Potential: -575.044281 External: +0.000000 XC: -387.939241 Entropy (-ST): -1.713425 Local: +23.403517 -------------------------- Free energy: -522.692128 Extrapolated: -521.835416 Dipole-layer corrected work functions: 5.682479, 5.890341 eV Fermi level: -5.78641 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.87620 0.47367 0 329 -5.82118 0.39071 0 330 -5.78907 0.33777 0 331 -5.73096 0.24321 1 328 -5.85253 0.43968 1 329 -5.79808 0.35276 1 330 -5.75582 0.28274 1 331 -5.69768 0.19444 No gap Forces in eV/Ang: 0 O -0.00066 -0.02191 -0.30145 1 O -0.00053 -0.01286 0.56723 2 O -0.45008 0.00160 -0.66188 3 O 0.45050 0.00250 -0.66238 4 O 0.01480 0.17940 -0.02513 5 O 0.00099 0.02776 0.42987 6 O 0.01151 0.01694 -0.04276 7 O -0.00946 0.01372 -0.03846 8 O -0.06632 -0.35203 0.16714 9 O -0.01141 0.06923 0.34838 10 O -0.00133 0.03709 0.01283 11 O -0.03019 0.05960 0.04857 12 O -0.03236 0.12166 -0.45319 13 O -0.21109 1.41056 0.63777 14 O -0.00212 -0.00877 -0.35290 15 O -0.00131 0.00304 0.49912 16 O -0.44906 -0.00057 -0.66764 17 O 0.44975 -0.00079 -0.66414 18 O -0.01128 -0.16587 0.11440 19 O 0.00030 -0.03814 0.37194 20 O -0.03101 -0.00733 -0.04268 21 O 0.03129 -0.00862 -0.04144 22 O 0.35631 0.25086 -0.23093 23 O -0.16281 0.12375 1.06671 24 O 0.11692 0.04779 -0.00115 25 O -0.15795 0.03341 -0.03639 26 O 0.57269 0.77245 0.37445 27 O -1.86501 -0.66087 0.90703 28 O -0.00178 0.02347 -0.35803 29 O -0.00001 0.00432 0.45308 30 O -0.45125 -0.00134 -0.66271 31 O 0.45333 -0.00197 -0.66324 32 O -0.00479 -0.01570 0.06996 33 O 0.00320 -0.02806 0.26002 34 O -0.00961 -0.01454 -0.02058 35 O 0.00759 -0.01171 -0.02044 36 O 0.41229 -0.41382 0.38754 37 O -0.11817 -0.08046 1.59646 38 O 0.06077 -0.09440 -0.02247 39 O -0.08536 -0.11413 0.00889 40 O 0.44848 -0.68553 -0.87851 41 O 0.00739 -0.65881 0.40187 42 O -0.23588 -0.48164 0.51040 43 O 0.00020 0.00262 1.42490 44 O -0.00038 0.00855 1.41667 45 O -0.00087 -0.00994 1.41626 46 Ru -0.00032 -0.00335 1.61915 47 Ru 0.00127 -0.00291 -2.40513 48 Ru 0.00061 0.05678 0.06918 49 Ru 0.00325 0.05582 -0.29161 50 Ru -0.00767 -0.01044 0.11209 51 Ru -0.04361 -0.40298 -0.45878 52 Ru -0.20169 -0.05134 -0.38004 53 Ru 0.16912 0.09785 -0.39919 54 Ru -0.00021 0.00698 1.64176 55 Ru -0.00071 0.01171 -2.37083 56 Ru 0.00850 -0.02642 0.24554 57 Ru -0.00011 -0.06643 -0.30269 58 Ru 0.00346 -0.03226 -0.13204 59 Ru 0.02357 0.18548 -0.95738 60 Ru -0.00081 -0.00430 1.64538 61 Ru -0.00074 -0.00581 -2.38620 62 Ru 0.00350 -0.03252 0.22897 63 Ru 0.00526 0.01537 -0.32393 64 Ru -0.00502 0.00747 -0.07007 65 Ru -0.03819 0.14269 -0.59093 66 Ru 0.15539 0.60796 -0.29277 67 O 0.04521 -0.18331 -0.13928 68 O 0.04411 1.26438 0.70941 69 Ti 0.83032 1.38867 -1.46405 70 Ti 0.95096 -1.97304 -2.15989 71 Ti -0.90690 -0.48710 1.23852 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199372 0.005937 20.158904 ( 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 -0.005531 -0.023743 23.391583 ( 0.0000, 0.0000, 0.0000) 9 O 3.206052 -0.026186 22.727789 ( 0.0000, 0.0000, 0.0000) 10 O 1.250819 1.544088 21.423505 ( 0.0000, 0.0000, 0.0000) 11 O 5.147998 1.543914 21.422702 ( 0.0000, 0.0000, 0.0000) 12 O -0.003482 -0.033516 25.750853 ( 0.0000, 0.0000, 0.0000) 13 O 4.407797 1.543746 24.644384 ( 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 3.200341 3.101051 20.172554 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.004455 3.068102 23.379977 ( 0.0000, 0.0000, 0.0000) 23 O 3.196568 3.110547 22.743091 ( 0.0000, 0.0000, 0.0000) 24 O 1.239640 4.650646 21.428268 ( 0.0000, 0.0000, 0.0000) 25 O 5.156086 4.651690 21.423762 ( 0.0000, 0.0000, 0.0000) 26 O 0.018920 3.153068 25.803622 ( 0.0000, 0.0000, 0.0000) 27 O 4.391753 4.722981 24.646221 ( 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 3.198019 6.210179 20.164614 ( 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 0.009464 6.241877 23.385953 ( 0.0000, 0.0000, 0.0000) 37 O 3.195912 6.225130 22.629024 ( 0.0000, 0.0000, 0.0000) 38 O 1.241667 7.773756 21.407414 ( 0.0000, 0.0000, 0.0000) 39 O 5.156766 7.773086 21.406196 ( 0.0000, 0.0000, 0.0000) 40 O 0.029366 6.170071 25.989626 ( 0.0000, 0.0000, 0.0000) 41 O 4.407398 7.692522 24.736895 ( 0.0000, 0.0000, 0.0000) 42 O 1.970332 7.700522 24.713688 ( 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 0.002279 -0.001793 21.443478 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199495 1.517970 21.442514 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184189 -0.017018 24.899684 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003329 1.529280 24.683454 ( 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 0.000468 3.089150 21.434279 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199396 4.644982 21.395065 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000554 6.218015 21.406916 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.199155 7.815663 21.407996 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000454 7.720773 24.746467 ( 0.0000, 0.0000, 0.0000) 67 O 3.174797 0.060539 26.614246 ( 0.0000, 0.0000, 0.0000) 68 O 1.974375 1.540843 24.630398 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.219516 6.271177 24.455020 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.220653 3.070316 24.563704 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.029184 4.725722 24.821065 ( 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 13:18:25 -1.69 +inf -524.615858 4 1 iter: 2 13:19:25 -1.07 -1.97 -653.205289 37 1 iter: 3 13:20:25 -1.48 -1.07 -524.024371 37 1 iter: 4 13:21:24 -2.06 -1.98 -522.501962 3 1 iter: 5 13:22:24 -2.54 -2.56 -522.469184 3 1 iter: 6 13:23:23 -3.10 -2.66 -522.378053 3 1 iter: 7 13:24:23 -3.48 -2.69 -522.356298 3 1 iter: 8 13:25:23 -3.39 -2.75 -522.288451 3 1 iter: 9 13:26:22 -3.96 -2.95 -522.296333 3 1 iter: 10 13:27:22 -4.12 -3.15 -522.299950 2 1 iter: 11 13:28:21 -4.37 -3.16 -522.295204 3 1 iter: 12 13:29:21 -4.50 -2.82 -522.288968 3 1 iter: 13 13:30:20 -4.46 -3.24 -522.295070 3 1 iter: 14 13:31:20 -4.84 -3.41 -522.289333 3 1 iter: 15 13:32:20 -4.81 -3.36 -522.289487 3 1 iter: 16 13:33:20 -4.92 -3.25 -522.294711 2 1 iter: 17 13:34:20 -5.10 -3.61 -522.294310 2 1 iter: 18 13:35:20 -5.31 -3.60 -522.291616 2 1 iter: 19 13:36:19 -5.92 -3.90 -522.293876 2 1 iter: 20 13:37:19 -6.09 -3.73 -522.291972 2 1 iter: 21 13:38:18 -5.99 -3.92 -522.291243 2 1 iter: 22 13:39:18 -6.48 -4.06 -522.291122 2 1 iter: 23 13:40:18 -6.59 -4.22 -522.291774 2 1 iter: 24 13:41:17 -6.69 -4.33 -522.290549 2 1 iter: 25 13:42:17 -7.29 -4.18 -522.291109 2 1 iter: 26 13:43:16 -7.31 -4.37 -522.291166 2 1 iter: 27 13:44:16 -7.32 -4.66 -522.291823 2 1 iter: 28 13:45:16 -7.43 -4.64 -522.291052 2 1 Converged after 28 iterations. Dipole moment: (-61.695763, -45.221673, -0.073000) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +424.692142 Potential: -580.187390 External: +0.000000 XC: -389.349146 Entropy (-ST): -1.699698 Local: +23.403191 -------------------------- Free energy: -523.140901 Extrapolated: -522.291052 Dipole-layer corrected work functions: 5.682921, 5.904397 eV Fermi level: -5.79366 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.88497 0.47575 0 329 -5.82267 0.38136 0 330 -5.78350 0.31642 0 331 -5.73840 0.24352 1 328 -5.85585 0.43377 1 329 -5.80654 0.35477 1 330 -5.76168 0.28048 1 331 -5.70354 0.19254 Gap: 0.023 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00102 -0.02207 -0.30176 1 O -0.00046 -0.01114 0.56791 2 O -0.45190 0.00174 -0.66182 3 O 0.45207 0.00266 -0.66242 4 O 0.01114 0.12311 -0.05869 5 O 0.00091 0.02872 0.44617 6 O 0.01266 0.01934 -0.03915 7 O -0.01013 0.01551 -0.03475 8 O -0.06460 -0.29535 0.16718 9 O -0.02338 0.05377 0.36327 10 O -0.01119 0.01991 0.00848 11 O -0.01937 0.04555 0.04555 12 O -0.04385 0.18240 -0.37277 13 O -0.10896 1.17306 0.62205 14 O -0.00239 -0.00954 -0.35356 15 O -0.00107 0.00249 0.49120 16 O -0.45064 -0.00050 -0.66788 17 O 0.45139 -0.00056 -0.66387 18 O -0.01337 -0.14132 0.07268 19 O -0.00182 -0.04229 0.35755 20 O -0.03317 -0.00874 -0.03445 21 O 0.03307 -0.01008 -0.03501 22 O 0.32300 0.21862 -0.16385 23 O -0.15799 0.12711 0.48398 24 O 0.10731 0.04359 -0.04788 25 O -0.13547 0.03272 -0.06031 26 O 0.57206 0.60769 0.35574 27 O -1.75681 -0.56722 0.95017 28 O -0.00178 0.02411 -0.35796 29 O 0.00047 0.00318 0.45314 30 O -0.45275 -0.00151 -0.66280 31 O 0.45450 -0.00221 -0.66344 32 O -0.00429 -0.00343 0.02259 33 O -0.00036 -0.02719 0.25133 34 O -0.00739 -0.01535 -0.01317 35 O 0.00605 -0.01184 -0.01211 36 O 0.35403 -0.38579 0.30416 37 O -0.12028 -0.06930 0.88318 38 O 0.04790 -0.08591 -0.02714 39 O -0.07014 -0.10986 0.00617 40 O 0.46431 -0.54727 -0.71643 41 O 0.09889 -0.43420 0.34694 42 O -0.27574 -0.35754 0.49257 43 O 0.00031 0.00296 1.42186 44 O -0.00032 0.00849 1.41463 45 O -0.00059 -0.01048 1.41247 46 Ru -0.00078 -0.00306 1.61989 47 Ru 0.00121 -0.00522 -2.40318 48 Ru 0.00116 0.06359 0.00680 49 Ru 0.00359 0.05319 -0.29289 50 Ru -0.01565 -0.04013 0.08371 51 Ru -0.03487 -0.27527 -0.37422 52 Ru -0.26388 -0.02922 -0.34367 53 Ru 0.22788 0.26615 -0.30111 54 Ru -0.00006 0.00738 1.64208 55 Ru -0.00151 0.01187 -2.36670 56 Ru 0.00781 -0.03265 0.21879 57 Ru 0.00132 -0.06326 -0.31121 58 Ru 0.00788 0.02851 -0.09663 59 Ru 0.01773 0.14560 -0.72890 60 Ru -0.00060 -0.00480 1.64599 61 Ru -0.00073 -0.00348 -2.38691 62 Ru 0.00233 -0.03277 0.18549 63 Ru 0.00557 0.01698 -0.32604 64 Ru 0.00669 -0.02163 0.04130 65 Ru -0.03170 0.07020 -0.37814 66 Ru 0.17934 0.30823 -0.28848 67 O 0.05936 -0.17288 -0.24720 68 O -0.14765 0.97058 0.66939 69 Ti 0.88862 1.30255 -0.89036 70 Ti 1.02650 -1.82160 -1.54845 71 Ti -1.15012 -0.37518 1.05759 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199541 0.007926 20.158303 ( 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 -0.006482 -0.028283 23.394023 ( 0.0000, 0.0000, 0.0000) 9 O 3.205699 -0.025295 22.733325 ( 0.0000, 0.0000, 0.0000) 10 O 1.250629 1.544456 21.423679 ( 0.0000, 0.0000, 0.0000) 11 O 5.147726 1.544659 21.423430 ( 0.0000, 0.0000, 0.0000) 12 O -0.004090 -0.030988 25.744977 ( 0.0000, 0.0000, 0.0000) 13 O 4.405900 1.562065 24.653878 ( 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 3.200136 3.098854 20.173804 ( 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 0.009423 3.071672 23.377411 ( 0.0000, 0.0000, 0.0000) 23 O 3.194198 3.112433 22.752049 ( 0.0000, 0.0000, 0.0000) 24 O 1.241318 4.651300 21.427759 ( 0.0000, 0.0000, 0.0000) 25 O 5.153993 4.652169 21.423005 ( 0.0000, 0.0000, 0.0000) 26 O 0.027608 3.162941 25.809250 ( 0.0000, 0.0000, 0.0000) 27 O 4.364943 4.714162 24.660491 ( 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 3.197949 6.210094 20.165108 ( 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 0.014922 6.235744 23.390890 ( 0.0000, 0.0000, 0.0000) 37 O 3.194128 6.223880 22.644804 ( 0.0000, 0.0000, 0.0000) 38 O 1.242389 7.772412 21.407086 ( 0.0000, 0.0000, 0.0000) 39 O 5.155709 7.771396 21.406367 ( 0.0000, 0.0000, 0.0000) 40 O 0.036439 6.161173 25.978612 ( 0.0000, 0.0000, 0.0000) 41 O 4.408633 7.685280 24.742230 ( 0.0000, 0.0000, 0.0000) 42 O 1.966463 7.694507 24.721130 ( 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 0.002049 -0.002267 21.444888 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198967 1.513125 21.436324 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180375 -0.017594 24.893108 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000192 1.531569 24.678418 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000560 3.089236 21.432458 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199612 4.647319 21.382879 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000606 6.217909 21.406829 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.198681 7.817411 21.401053 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002112 7.727457 24.742071 ( 0.0000, 0.0000, 0.0000) 67 O 3.175647 0.057978 26.612141 ( 0.0000, 0.0000, 0.0000) 68 O 1.972778 1.556276 24.640608 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.232543 6.291437 24.440446 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.235758 3.042530 24.539214 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.045915 4.719885 24.837676 ( 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 13:47:29 -1.66 +inf -527.277160 4 1 iter: 2 13:48:29 -0.49 -1.80 -798.009707 32 1 iter: 3 13:49:28 -1.20 -0.95 -532.852958 37 1 iter: 4 13:50:28 -1.53 -1.65 -523.387745 4 1 iter: 5 13:51:27 -2.06 -2.17 -522.996175 3 1 iter: 6 13:52:27 -2.56 -2.44 -522.819537 3 1 iter: 7 13:53:26 -2.77 -2.66 -522.796842 3 1 iter: 8 13:54:26 -3.06 -2.70 -522.701378 3 1 iter: 9 13:55:26 -3.27 -2.68 -522.672063 3 1 iter: 10 13:56:26 -3.51 -3.05 -522.727824 2 1 iter: 11 13:57:25 -3.89 -2.77 -522.680379 3 1 iter: 12 13:58:25 -4.19 -3.19 -522.667700 3 1 iter: 13 13:59:25 -4.31 -3.06 -522.672518 3 1 iter: 14 14:00:24 -4.43 -3.15 -522.670413 2 1 iter: 15 14:01:24 -4.67 -3.33 -522.667436 2 1 iter: 16 14:02:24 -4.70 -3.09 -522.670169 2 1 iter: 17 14:03:23 -5.05 -3.64 -522.674697 2 1 iter: 18 14:04:23 -5.40 -3.70 -522.672134 2 1 iter: 19 14:05:22 -5.65 -3.87 -522.671730 2 1 iter: 20 14:06:22 -5.93 -3.94 -522.673136 2 1 iter: 21 14:07:21 -6.18 -3.92 -522.672029 2 1 iter: 22 14:08:21 -6.13 -4.16 -522.671131 2 1 iter: 23 14:09:20 -6.42 -4.18 -522.673501 2 1 iter: 24 14:10:20 -6.53 -4.17 -522.672718 2 1 iter: 25 14:11:19 -6.69 -4.30 -522.672063 2 1 iter: 26 14:12:19 -7.03 -4.55 -522.672275 2 1 iter: 27 14:13:19 -7.22 -4.72 -522.672687 2 1 iter: 28 14:14:18 -7.38 -4.49 -522.672063 2 1 iter: 29 14:15:18 -7.73 -4.80 -522.672206 2 1 Converged after 29 iterations. Dipole moment: (-62.568976, -45.055191, -0.074307) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +431.445173 Potential: -585.756564 External: +0.000000 XC: -390.924535 Entropy (-ST): -1.681070 Local: +23.404256 -------------------------- Free energy: -523.512741 Extrapolated: -522.672206 Dipole-layer corrected work functions: 5.682627, 5.908069 eV Fermi level: -5.79535 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.88853 0.47829 0 329 -5.83013 0.39072 0 330 -5.76470 0.28265 0 331 -5.74173 0.24605 1 328 -5.85271 0.42640 1 329 -5.81010 0.35787 1 330 -5.76235 0.27883 1 331 -5.71020 0.19941 Gap: 0.034 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=330, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00135 -0.02207 -0.30128 1 O -0.00074 -0.00985 0.57030 2 O -0.45061 0.00190 -0.66246 3 O 0.45075 0.00287 -0.66325 4 O 0.00544 0.07037 -0.09074 5 O 0.00032 0.02855 0.46487 6 O 0.01494 0.02124 -0.03589 7 O -0.01185 0.01657 -0.03142 8 O -0.05156 -0.21142 0.13716 9 O -0.04053 0.03960 0.37879 10 O -0.02419 0.00482 0.00527 11 O -0.00541 0.03355 0.04379 12 O -0.05338 0.22570 -0.29620 13 O 0.06611 0.85609 0.59447 14 O -0.00273 -0.00943 -0.35431 15 O -0.00100 0.00249 0.48704 16 O -0.44928 -0.00048 -0.66862 17 O 0.44996 -0.00038 -0.66430 18 O -0.01560 -0.12055 0.02040 19 O -0.00338 -0.04621 0.34597 20 O -0.03447 -0.01012 -0.02595 21 O 0.03376 -0.01143 -0.02868 22 O 0.27525 0.19074 -0.10169 23 O -0.13600 0.11580 -0.08339 24 O 0.09810 0.03773 -0.08772 25 O -0.10641 0.03004 -0.07730 26 O 0.55698 0.43670 0.37099 27 O -1.65218 -0.49720 0.93342 28 O -0.00186 0.02376 -0.35760 29 O 0.00078 0.00179 0.45540 30 O -0.45116 -0.00173 -0.66352 31 O 0.45272 -0.00245 -0.66429 32 O -0.00410 0.01773 -0.03094 33 O -0.00341 -0.02569 0.24881 34 O -0.00454 -0.01574 -0.00677 35 O 0.00397 -0.01150 -0.00483 36 O 0.32340 -0.39408 0.25328 37 O -0.10566 -0.03137 0.31043 38 O 0.03175 -0.07846 -0.02532 39 O -0.05273 -0.10505 0.01037 40 O 0.46411 -0.41409 -0.49813 41 O 0.19587 -0.23609 0.30493 42 O -0.28472 -0.23569 0.45454 43 O 0.00024 0.00331 1.42138 44 O -0.00025 0.00865 1.41500 45 O -0.00034 -0.01126 1.41136 46 Ru -0.00130 -0.00280 1.61656 47 Ru 0.00119 -0.00671 -2.39844 48 Ru 0.00218 0.06873 -0.05234 49 Ru 0.00445 0.05071 -0.29197 50 Ru -0.02285 -0.06122 0.06121 51 Ru -0.02496 -0.16501 -0.29858 52 Ru -0.32090 -0.00340 -0.29229 53 Ru 0.26664 0.35586 -0.20144 54 Ru 0.00010 0.00835 1.63850 55 Ru -0.00206 0.01219 -2.36152 56 Ru 0.00736 -0.04029 0.19326 57 Ru 0.00290 -0.05816 -0.31654 58 Ru 0.01194 0.06873 -0.07603 59 Ru 0.00330 0.10012 -0.52459 60 Ru -0.00037 -0.00577 1.64261 61 Ru -0.00064 -0.00204 -2.38514 62 Ru 0.00148 -0.03065 0.14406 63 Ru 0.00639 0.01635 -0.32410 64 Ru 0.01723 -0.04197 0.10820 65 Ru -0.02205 0.01418 -0.21741 66 Ru 0.19504 0.09724 -0.26059 67 O 0.06764 -0.15796 -0.34447 68 O -0.28631 0.78025 0.60254 69 Ti 0.87755 1.09594 -0.32433 70 Ti 1.03061 -1.53244 -0.88320 71 Ti -1.41740 -0.26581 0.81348 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199664 0.009681 20.157278 ( 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 -0.007408 -0.032569 23.396448 ( 0.0000, 0.0000, 0.0000) 9 O 3.205039 -0.024379 22.740180 ( 0.0000, 0.0000, 0.0000) 10 O 1.250215 1.544729 21.423861 ( 0.0000, 0.0000, 0.0000) 11 O 5.147602 1.545418 21.424291 ( 0.0000, 0.0000, 0.0000) 12 O -0.004915 -0.027531 25.738826 ( 0.0000, 0.0000, 0.0000) 13 O 4.406036 1.579859 24.664906 ( 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 3.199859 3.096463 20.174637 ( 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 0.014730 3.075688 23.375111 ( 0.0000, 0.0000, 0.0000) 23 O 3.191707 3.114498 22.756071 ( 0.0000, 0.0000, 0.0000) 24 O 1.243225 4.651998 21.426726 ( 0.0000, 0.0000, 0.0000) 25 O 5.151873 4.652694 21.421953 ( 0.0000, 0.0000, 0.0000) 26 O 0.037789 3.172815 25.816337 ( 0.0000, 0.0000, 0.0000) 27 O 4.334221 4.704411 24.677160 ( 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 3.197865 6.210282 20.165031 ( 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 0.021148 6.228071 23.396374 ( 0.0000, 0.0000, 0.0000) 37 O 3.192234 6.222845 22.657434 ( 0.0000, 0.0000, 0.0000) 38 O 1.243031 7.770888 21.406763 ( 0.0000, 0.0000, 0.0000) 39 O 5.154682 7.769435 21.406671 ( 0.0000, 0.0000, 0.0000) 40 O 0.044903 6.152053 25.968353 ( 0.0000, 0.0000, 0.0000) 41 O 4.411287 7.678834 24.748105 ( 0.0000, 0.0000, 0.0000) 42 O 1.961906 7.688655 24.729462 ( 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 0.001685 -0.003040 21.446336 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198469 1.508484 21.429693 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.175151 -0.017973 24.885610 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003885 1.534637 24.673522 ( 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 0.000713 3.089685 21.430374 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199639 4.649564 21.370510 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000783 6.217623 21.407207 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.198251 7.819041 21.394268 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.005297 7.733654 24.737227 ( 0.0000, 0.0000, 0.0000) 67 O 3.176738 0.055136 26.608820 ( 0.0000, 0.0000, 0.0000) 68 O 1.969403 1.572704 24.651876 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.247652 6.312984 24.429986 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.253511 3.013324 24.518433 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.069270 4.714288 24.854463 ( 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 14:17:28 -1.63 +inf -525.785321 4 1 iter: 2 14:18:27 -0.92 -1.92 -683.678876 35 1 iter: 3 14:19:27 -1.41 -1.02 -526.938987 35 1 iter: 4 14:20:27 -1.89 -1.80 -523.252490 3 1 iter: 5 14:21:26 -2.38 -2.47 -523.205854 3 1 iter: 6 14:22:26 -2.98 -2.67 -523.129370 3 1 iter: 7 14:23:26 -3.38 -2.70 -523.090813 3 1 iter: 8 14:24:25 -3.22 -2.82 -523.035203 3 1 iter: 9 14:25:25 -3.33 -2.64 -523.177951 3 1 iter: 10 14:26:24 -3.68 -2.60 -523.036720 3 1 iter: 11 14:27:24 -3.86 -2.99 -523.005180 3 1 iter: 12 14:28:23 -4.38 -3.02 -523.023813 3 1 iter: 13 14:29:23 -4.40 -3.09 -523.007260 2 1 iter: 14 14:30:22 -4.81 -3.21 -523.007092 2 1 iter: 15 14:31:22 -5.04 -3.24 -523.009503 2 1 iter: 16 14:32:21 -5.00 -3.44 -523.009813 2 1 iter: 17 14:33:20 -5.06 -3.64 -523.015743 2 1 iter: 18 14:34:20 -5.71 -3.68 -523.011795 2 1 iter: 19 14:35:19 -5.89 -3.87 -523.010269 2 1 iter: 20 14:36:19 -6.07 -3.93 -523.013286 2 1 iter: 21 14:37:18 -6.45 -3.80 -523.011568 2 1 iter: 22 14:38:18 -6.28 -4.09 -523.009105 2 1 iter: 23 14:39:17 -6.47 -3.99 -523.009923 2 1 iter: 24 14:40:17 -6.45 -3.98 -523.012712 2 1 iter: 25 14:41:16 -6.76 -4.02 -523.010935 2 1 iter: 26 14:42:16 -6.88 -4.55 -523.012013 2 1 iter: 27 14:43:16 -7.07 -4.37 -523.012144 2 1 iter: 28 14:44:16 -7.43 -4.35 -523.011272 2 1 Converged after 28 iterations. Dipole moment: (-63.396284, -44.946533, -0.072844) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +438.688175 Potential: -591.662679 External: +0.000000 XC: -392.614560 Entropy (-ST): -1.659999 Local: +23.407792 -------------------------- Free energy: -523.841271 Extrapolated: -523.011272 Dipole-layer corrected work functions: 5.681730, 5.902734 eV Fermi level: -5.79223 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.88693 0.48034 0 329 -5.83226 0.39918 0 330 -5.75288 0.26858 0 331 -5.74031 0.24868 1 328 -5.84331 0.41666 1 329 -5.80886 0.36098 1 330 -5.75798 0.27680 1 331 -5.71216 0.20658 Gap: 0.041 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=330, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00175 -0.02195 -0.29951 1 O -0.00132 -0.00848 0.56857 2 O -0.45162 0.00202 -0.66099 3 O 0.45198 0.00297 -0.66193 4 O -0.00068 0.01605 -0.12967 5 O -0.00131 0.02701 0.48565 6 O 0.01614 0.02250 -0.03343 7 O -0.01268 0.01690 -0.02915 8 O -0.03344 -0.11058 0.09172 9 O -0.06204 0.02822 0.37186 10 O -0.03860 -0.00959 0.00196 11 O 0.01056 0.02226 0.04053 12 O -0.06344 0.26122 -0.22214 13 O 0.35945 0.45169 0.49435 14 O -0.00314 -0.00914 -0.35325 15 O -0.00104 0.00233 0.48192 16 O -0.45058 -0.00067 -0.66707 17 O 0.45088 -0.00047 -0.66287 18 O -0.01742 -0.10621 -0.03960 19 O -0.00438 -0.04993 0.33530 20 O -0.03672 -0.01159 -0.01774 21 O 0.03528 -0.01283 -0.02274 22 O 0.21894 0.17384 -0.02957 23 O -0.12446 0.10100 -0.64105 24 O 0.08573 0.02906 -0.12729 25 O -0.06877 0.02516 -0.09084 26 O 0.57360 0.26761 0.39505 27 O -1.53767 -0.40190 0.99829 28 O -0.00198 0.02316 -0.35537 29 O 0.00091 0.00031 0.45445 30 O -0.45200 -0.00159 -0.66202 31 O 0.45361 -0.00244 -0.66302 32 O -0.00432 0.05010 -0.08788 33 O -0.00625 -0.02342 0.25121 34 O -0.00330 -0.01541 -0.00137 35 O 0.00349 -0.01036 0.00111 36 O 0.31632 -0.40203 0.23013 37 O -0.09267 -0.03628 -0.19815 38 O 0.01418 -0.07052 -0.02045 39 O -0.03474 -0.09960 0.01822 40 O 0.42155 -0.22126 -0.29601 41 O 0.32581 0.02663 0.28204 42 O -0.22211 -0.13206 0.40119 43 O 0.00009 0.00377 1.42232 44 O -0.00024 0.00831 1.41653 45 O -0.00013 -0.01150 1.41190 46 Ru -0.00182 -0.00230 1.61854 47 Ru 0.00102 -0.00784 -2.39093 48 Ru 0.00346 0.07168 -0.11113 49 Ru 0.00623 0.04910 -0.29177 50 Ru -0.02799 -0.07383 0.04339 51 Ru -0.01418 -0.05516 -0.20801 52 Ru -0.34692 0.02699 -0.26486 53 Ru 0.28446 0.41898 -0.09906 54 Ru 0.00016 0.00885 1.64034 55 Ru -0.00202 0.01216 -2.35354 56 Ru 0.00694 -0.04986 0.16790 57 Ru 0.00427 -0.05227 -0.32145 58 Ru 0.01402 0.09744 -0.05897 59 Ru -0.01246 0.05106 -0.30331 60 Ru -0.00017 -0.00648 1.64457 61 Ru -0.00057 -0.00067 -2.38029 62 Ru 0.00081 -0.02427 0.10358 63 Ru 0.00814 0.01393 -0.32083 64 Ru 0.02595 -0.06132 0.15295 65 Ru -0.01071 -0.03840 -0.07455 66 Ru 0.19802 -0.08770 -0.21826 67 O 0.06921 -0.13683 -0.41676 68 O -0.35412 0.54713 0.57218 69 Ti 0.78493 0.83582 0.09422 70 Ti 0.97843 -1.21115 -0.37489 71 Ti -1.66832 -0.24727 0.45786 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti 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 3.199727 0.011072 20.155723 ( 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 -0.008199 -0.036155 23.398545 ( 0.0000, 0.0000, 0.0000) 9 O 3.204018 -0.023444 22.747802 ( 0.0000, 0.0000, 0.0000) 10 O 1.249562 1.544891 21.424039 ( 0.0000, 0.0000, 0.0000) 11 O 5.147666 1.546164 21.425232 ( 0.0000, 0.0000, 0.0000) 12 O -0.005948 -0.023324 25.732642 ( 0.0000, 0.0000, 0.0000) 13 O 4.410028 1.595025 24.676017 ( 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 3.199525 3.093884 20.174872 ( 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 0.020038 3.080136 23.373350 ( 0.0000, 0.0000, 0.0000) 23 O 3.189036 3.116620 22.754662 ( 0.0000, 0.0000, 0.0000) 24 O 1.245242 4.652673 21.425165 ( 0.0000, 0.0000, 0.0000) 25 O 5.149942 4.653216 21.420669 ( 0.0000, 0.0000, 0.0000) 26 O 0.049569 3.182222 25.824760 ( 0.0000, 0.0000, 0.0000) 27 O 4.300852 4.694491 24.696860 ( 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 3.197764 6.210912 20.164293 ( 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 0.028237 6.219149 23.402554 ( 0.0000, 0.0000, 0.0000) 37 O 3.190274 6.221470 22.666841 ( 0.0000, 0.0000, 0.0000) 38 O 1.243540 7.769250 21.406493 ( 0.0000, 0.0000, 0.0000) 39 O 5.153739 7.767281 21.407145 ( 0.0000, 0.0000, 0.0000) 40 O 0.053853 6.144013 25.959106 ( 0.0000, 0.0000, 0.0000) 41 O 4.415829 7.674532 24.754563 ( 0.0000, 0.0000, 0.0000) 42 O 1.957823 7.683022 24.738161 ( 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 0.001224 -0.003987 21.447815 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198038 1.504318 21.423148 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.169092 -0.018053 24.877196 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.008514 1.538184 24.669068 ( 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 0.000895 3.090369 21.428086 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199454 4.651551 21.358838 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.001063 6.217150 21.407819 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197909 7.820466 21.387812 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.008830 7.739240 24.732322 ( 0.0000, 0.0000, 0.0000) 67 O 3.177947 0.052206 26.604604 ( 0.0000, 0.0000, 0.0000) 68 O 1.965246 1.588750 24.664312 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.263185 6.334162 24.422306 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.272545 2.984325 24.500279 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.098433 4.707886 24.869050 ( 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 14:46:25 -1.61 +inf -524.954205 4 1 iter: 2 14:47:25 -1.26 -2.06 -608.020112 37 1 iter: 3 14:48:25 -1.58 -1.17 -523.606417 35 1 iter: 4 14:49:24 -2.40 -2.43 -523.439093 2 1 iter: 5 14:50:24 -2.87 -2.72 -523.404440 3 1 iter: 6 14:51:23 -3.35 -2.73 -523.385024 3 1 iter: 7 14:52:23 -3.49 -2.80 -523.313962 3 1 iter: 8 14:53:22 -3.31 -2.93 -523.294423 3 1 iter: 9 14:54:22 -3.88 -3.08 -523.300102 3 1 iter: 10 14:55:21 -4.11 -3.17 -523.301058 3 1 iter: 11 14:56:21 -4.28 -3.25 -523.298174 2 1 iter: 12 14:57:20 -4.42 -2.91 -523.304476 2 1 iter: 13 14:58:20 -4.65 -3.36 -523.313495 2 1 iter: 14 14:59:19 -5.00 -3.19 -523.298371 3 1 iter: 15 15:00:19 -5.02 -3.44 -523.298117 2 1 iter: 16 15:01:18 -4.99 -3.41 -523.300689 2 1 iter: 17 15:02:18 -5.26 -3.80 -523.303080 2 1 iter: 18 15:03:22 -5.53 -3.67 -523.301159 2 1 iter: 19 15:04:21 -5.87 -3.93 -523.301987 2 1 iter: 20 15:05:21 -5.97 -3.82 -523.299063 2 1 iter: 21 15:06:20 -6.55 -4.02 -523.298899 2 1 iter: 22 15:07:20 -6.65 -4.03 -523.300885 2 1 iter: 23 15:08:20 -6.41 -4.12 -523.299593 2 1 iter: 24 15:09:19 -6.57 -4.23 -523.299156 2 1 iter: 25 15:10:19 -6.93 -4.25 -523.299166 2 1 iter: 26 15:11:18 -7.44 -4.26 -523.299470 2 1 Converged after 26 iterations. Dipole moment: (-64.116614, -44.936590, -0.074365) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +445.305689 Potential: -597.051806 External: +0.000000 XC: -394.141154 Entropy (-ST): -1.641707 Local: +23.408654 -------------------------- Free energy: -524.120324 Extrapolated: -523.299470 Dipole-layer corrected work functions: 5.682374, 5.907992 eV Fermi level: -5.79518 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.89019 0.48075 0 329 -5.83802 0.40365 0 330 -5.75492 0.26712 0 331 -5.74412 0.25003 1 328 -5.83927 0.40565 1 329 -5.81300 0.36295 1 330 -5.75896 0.27361 1 331 -5.71886 0.21196 Gap: 0.048 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=330, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00218 -0.02185 -0.29930 1 O -0.00195 -0.00754 0.56253 2 O -0.45153 0.00231 -0.66155 3 O 0.45236 0.00331 -0.66266 4 O -0.00543 -0.03441 -0.16909 5 O -0.00398 0.02398 0.50488 6 O 0.01617 0.02257 -0.03214 7 O -0.01271 0.01635 -0.02828 8 O -0.01341 -0.01209 0.03539 9 O -0.08321 0.01459 0.38349 10 O -0.04981 -0.02311 -0.00327 11 O 0.02425 0.01079 0.03333 12 O -0.06792 0.27849 -0.12639 13 O 0.66681 -0.08610 0.41297 14 O -0.00370 -0.00869 -0.35378 15 O -0.00094 0.00282 0.47580 16 O -0.45110 -0.00069 -0.66737 17 O 0.45072 -0.00043 -0.66357 18 O -0.01873 -0.09869 -0.10130 19 O -0.00452 -0.05388 0.32432 20 O -0.03931 -0.01277 -0.01122 21 O 0.03738 -0.01402 -0.01810 22 O 0.15826 0.16513 0.04644 23 O -0.09754 0.08345 -1.03890 24 O 0.06938 0.01958 -0.16069 25 O -0.03205 0.02060 -0.09910 26 O 0.50159 0.09459 0.36007 27 O -1.42533 -0.27942 0.96754 28 O -0.00230 0.02229 -0.35502 29 O 0.00103 -0.00162 0.45024 30 O -0.45179 -0.00177 -0.66254 31 O 0.45358 -0.00279 -0.66372 32 O -0.00434 0.08548 -0.14110 33 O -0.00865 -0.02022 0.25706 34 O -0.00320 -0.01434 0.00183 35 O 0.00391 -0.00856 0.00433 36 O 0.24866 -0.39360 0.15051 37 O -0.10185 -0.02809 -0.63391 38 O -0.00132 -0.06042 -0.01441 39 O -0.01915 -0.09162 0.02645 40 O 0.42731 -0.09747 -0.16868 41 O 0.47801 0.32101 0.23577 42 O -0.10063 -0.04228 0.30284 43 O -0.00018 0.00392 1.42552 44 O -0.00018 0.00841 1.41935 45 O 0.00007 -0.01182 1.41427 46 Ru -0.00226 -0.00205 1.61767 47 Ru 0.00066 -0.00756 -2.39320 48 Ru 0.00460 0.07242 -0.16960 49 Ru 0.00894 0.04800 -0.29382 50 Ru -0.03000 -0.08205 0.02648 51 Ru -0.00459 0.04364 -0.11588 52 Ru -0.31637 0.05194 -0.20935 53 Ru 0.29933 0.48206 0.01195 54 Ru 0.00020 0.00977 1.63954 55 Ru -0.00139 0.01215 -2.35586 56 Ru 0.00607 -0.05961 0.14104 57 Ru 0.00474 -0.04572 -0.32963 58 Ru 0.01549 0.12189 -0.03561 59 Ru -0.02714 0.00727 -0.08773 60 Ru -0.00002 -0.00740 1.64398 61 Ru -0.00066 -0.00068 -2.38499 62 Ru -0.00002 -0.01511 0.06152 63 Ru 0.01085 0.01045 -0.31889 64 Ru 0.03469 -0.08174 0.19681 65 Ru -0.00029 -0.08784 0.05240 66 Ru 0.19943 -0.28208 -0.14824 67 O 0.05986 -0.11466 -0.48673 68 O -0.30905 0.28706 0.48842 69 Ti 0.61575 0.53602 0.40726 70 Ti 0.61524 -0.73564 0.07766 71 Ti -1.64104 -0.19665 0.09688 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti 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 3.199738 0.011941 20.153637 ( 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 -0.008758 -0.038675 23.399979 ( 0.0000, 0.0000, 0.0000) 9 O 3.202688 -0.022624 22.755921 ( 0.0000, 0.0000, 0.0000) 10 O 1.248747 1.544908 21.424160 ( 0.0000, 0.0000, 0.0000) 11 O 5.147900 1.546810 21.426119 ( 0.0000, 0.0000, 0.0000) 12 O -0.007062 -0.018812 25.727350 ( 0.0000, 0.0000, 0.0000) 13 O 4.418158 1.603926 24.686588 ( 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 3.199161 3.091247 20.174358 ( 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 0.024819 3.084736 23.372437 ( 0.0000, 0.0000, 0.0000) 23 O 3.186610 3.118601 22.748968 ( 0.0000, 0.0000, 0.0000) 24 O 1.247142 4.653256 21.423169 ( 0.0000, 0.0000, 0.0000) 25 O 5.148381 4.653699 21.419263 ( 0.0000, 0.0000, 0.0000) 26 O 0.060835 3.190027 25.833048 ( 0.0000, 0.0000, 0.0000) 27 O 4.267373 4.685677 24.716897 ( 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 3.197657 6.212026 20.162888 ( 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 0.034746 6.209907 23.408027 ( 0.0000, 0.0000, 0.0000) 37 O 3.188077 6.220101 22.671994 ( 0.0000, 0.0000, 0.0000) 38 O 1.243885 7.767664 21.406302 ( 0.0000, 0.0000, 0.0000) 39 O 5.152939 7.765136 21.407755 ( 0.0000, 0.0000, 0.0000) 40 O 0.063322 6.136991 25.950809 ( 0.0000, 0.0000, 0.0000) 41 O 4.422487 7.673652 24.760734 ( 0.0000, 0.0000, 0.0000) 42 O 1.955314 7.678107 24.745907 ( 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 0.000729 -0.005035 21.449177 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197704 1.501068 21.417401 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.163331 -0.017845 24.869098 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.013442 1.542416 24.665743 ( 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 0.001096 3.091307 21.425948 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199073 4.653116 21.349158 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.001452 6.216433 21.408853 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197680 7.821424 21.382399 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.012490 7.742968 24.728149 ( 0.0000, 0.0000, 0.0000) 67 O 3.179052 0.049430 26.599456 ( 0.0000, 0.0000, 0.0000) 68 O 1.961906 1.602372 24.676188 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.276979 6.352474 24.417489 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.287125 2.960276 24.486395 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.127862 4.701745 24.879770 ( 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 15:13:28 -1.69 +inf -526.136193 4 1 iter: 2 15:14:27 -0.98 -1.94 -672.468346 35 1 iter: 3 15:15:27 -1.43 -1.04 -526.714390 32 1 iter: 4 15:16:27 -1.90 -1.83 -523.701240 3 1 iter: 5 15:17:27 -2.40 -2.51 -523.697069 3 1 iter: 6 15:18:27 -3.04 -2.63 -523.607919 3 1 iter: 7 15:19:26 -3.47 -2.74 -523.571492 3 1 iter: 8 15:20:26 -3.52 -2.94 -523.573385 3 1 iter: 9 15:21:25 -3.80 -2.57 -523.525075 3 1 iter: 10 15:22:25 -3.80 -2.98 -523.559471 2 1 iter: 11 15:23:24 -3.82 -2.82 -523.513595 3 1 iter: 12 15:24:24 -4.28 -3.28 -523.512086 2 1 iter: 13 15:25:23 -4.30 -3.32 -523.521124 2 1 iter: 14 15:26:23 -4.70 -3.28 -523.508981 3 1 iter: 15 15:27:22 -4.90 -3.45 -523.508373 2 1 iter: 16 15:28:21 -5.14 -3.30 -523.514973 2 1 iter: 17 15:29:21 -5.32 -3.46 -523.514970 2 1 iter: 18 15:30:21 -5.15 -3.56 -523.507985 2 1 iter: 19 15:31:20 -5.37 -3.53 -523.510774 2 1 iter: 20 15:32:20 -5.66 -3.79 -523.513307 2 1 iter: 21 15:33:19 -6.07 -3.81 -523.511492 2 1 iter: 22 15:34:19 -5.99 -3.96 -523.511179 2 1 iter: 23 15:35:18 -5.88 -4.02 -523.513683 2 1 iter: 24 15:36:18 -6.31 -3.96 -523.512705 2 1 iter: 25 15:37:18 -6.60 -4.02 -523.511685 2 1 iter: 26 15:38:17 -6.70 -4.29 -523.511366 2 1 iter: 27 15:39:17 -6.54 -4.33 -523.511862 2 1 iter: 28 15:40:17 -6.97 -4.71 -523.511427 2 1 iter: 29 15:41:16 -7.18 -4.51 -523.511856 2 1 iter: 30 15:42:16 -7.48 -4.71 -523.511869 2 1 Converged after 30 iterations. Dipole moment: (-64.733184, -45.013779, -0.082023) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +450.030824 Potential: -600.935395 External: +0.000000 XC: -395.199264 Entropy (-ST): -1.629858 Local: +23.406894 -------------------------- Free energy: -524.326798 Extrapolated: -523.511869 Dipole-layer corrected work functions: 5.681881, 5.930731 eV Fermi level: -5.80631 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.90202 0.48170 0 329 -5.84937 0.40402 0 330 -5.76649 0.26784 0 331 -5.75520 0.24997 1 328 -5.84502 0.39706 1 329 -5.82535 0.36499 1 330 -5.76694 0.26855 1 331 -5.73306 0.21644 Gap: 0.053 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=330, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00272 -0.02140 -0.29882 1 O -0.00240 -0.00712 0.55605 2 O -0.45020 0.00203 -0.66148 3 O 0.45142 0.00313 -0.66270 4 O -0.00774 -0.06958 -0.19191 5 O -0.00702 0.02008 0.51662 6 O 0.01798 0.02143 -0.03252 7 O -0.01487 0.01490 -0.02925 8 O 0.01160 0.05463 -0.00608 9 O -0.09531 0.01711 0.39649 10 O -0.05717 -0.03233 -0.00933 11 O 0.03558 0.00140 0.02315 12 O -0.05239 0.28575 -0.08100 13 O 0.85348 -0.47854 0.35800 14 O -0.00418 -0.00895 -0.35319 15 O -0.00063 0.00285 0.47265 16 O -0.45030 -0.00056 -0.66720 17 O 0.44923 -0.00031 -0.66387 18 O -0.01823 -0.09016 -0.14331 19 O -0.00476 -0.05732 0.31789 20 O -0.03894 -0.01364 -0.00599 21 O 0.03689 -0.01490 -0.01433 22 O 0.10407 0.14752 0.08764 23 O -0.07913 0.05949 -1.25915 24 O 0.04928 0.01362 -0.18821 25 O -0.00501 0.01699 -0.10797 26 O 0.48731 -0.03054 0.39659 27 O -1.29710 -0.17053 0.96036 28 O -0.00265 0.02164 -0.35369 29 O 0.00116 -0.00253 0.44762 30 O -0.45040 -0.00145 -0.66241 31 O 0.45231 -0.00267 -0.66367 32 O -0.00372 0.10857 -0.16872 33 O -0.01035 -0.01733 0.26626 34 O -0.00105 -0.01262 0.00214 35 O 0.00191 -0.00631 0.00428 36 O 0.14657 -0.35827 0.03576 37 O -0.08549 -0.01416 -0.87939 38 O -0.01393 -0.05197 -0.00785 39 O -0.00659 -0.08175 0.03346 40 O 0.35692 -0.02024 -0.03396 41 O 0.58375 0.54318 0.17943 42 O -0.02140 0.01480 0.24260 43 O -0.00041 0.00383 1.42633 44 O -0.00006 0.00728 1.41971 45 O 0.00026 -0.01063 1.41447 46 Ru -0.00243 -0.00206 1.61485 47 Ru 0.00022 -0.00747 -2.39027 48 Ru 0.00498 0.07263 -0.21869 49 Ru 0.01193 0.04455 -0.29377 50 Ru -0.02863 -0.08314 0.01447 51 Ru 0.00056 0.11442 -0.03784 52 Ru -0.21024 0.06322 -0.11079 53 Ru 0.29834 0.50218 0.13055 54 Ru 0.00026 0.00930 1.63660 55 Ru -0.00068 0.01218 -2.35150 56 Ru 0.00457 -0.06952 0.11595 57 Ru 0.00416 -0.03803 -0.33374 58 Ru 0.01944 0.12759 -0.00321 59 Ru -0.03788 -0.03234 0.08429 60 Ru 0.00009 -0.00679 1.64121 61 Ru -0.00084 -0.00062 -2.38430 62 Ru -0.00092 -0.00504 0.02363 63 Ru 0.01375 0.00817 -0.31488 64 Ru 0.04296 -0.09099 0.22973 65 Ru 0.00450 -0.11545 0.14590 66 Ru 0.21055 -0.41618 -0.06291 67 O 0.04443 -0.09755 -0.53395 68 O -0.26558 0.11633 0.45375 69 Ti 0.36194 0.17516 0.63151 70 Ti 0.28581 -0.25849 0.28056 71 Ti -1.42167 -0.08264 -0.13286 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.199719 0.012379 20.151140 ( 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 -0.008994 -0.040410 23.400909 ( 0.0000, 0.0000, 0.0000) 9 O 3.201133 -0.021722 22.764602 ( 0.0000, 0.0000, 0.0000) 10 O 1.247797 1.544802 21.424200 ( 0.0000, 0.0000, 0.0000) 11 O 5.148297 1.547358 21.426901 ( 0.0000, 0.0000, 0.0000) 12 O -0.007999 -0.014007 25.722412 ( 0.0000, 0.0000, 0.0000) 13 O 4.429208 1.607834 24.696905 ( 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 3.198789 3.088598 20.173247 ( 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 0.029075 3.089303 23.372028 ( 0.0000, 0.0000, 0.0000) 23 O 3.184328 3.120337 22.740186 ( 0.0000, 0.0000, 0.0000) 24 O 1.248848 4.653785 21.420706 ( 0.0000, 0.0000, 0.0000) 25 O 5.147116 4.654156 21.417671 ( 0.0000, 0.0000, 0.0000) 26 O 0.072426 3.196502 25.842236 ( 0.0000, 0.0000, 0.0000) 27 O 4.234119 4.677965 24.737746 ( 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 3.197554 6.213508 20.161052 ( 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 0.040107 6.200747 23.412134 ( 0.0000, 0.0000, 0.0000) 37 O 3.186008 6.218866 22.674182 ( 0.0000, 0.0000, 0.0000) 38 O 1.244075 7.766122 21.406191 ( 0.0000, 0.0000, 0.0000) 39 O 5.152272 7.763030 21.408489 ( 0.0000, 0.0000, 0.0000) 40 O 0.072227 6.130664 25.943938 ( 0.0000, 0.0000, 0.0000) 41 O 4.430902 7.675768 24.766403 ( 0.0000, 0.0000, 0.0000) 42 O 1.953797 7.673723 24.753179 ( 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 0.000235 -0.006140 21.450438 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197421 1.498629 21.412466 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.158851 -0.017476 24.862090 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.018570 1.547126 24.663914 ( 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 0.001362 3.092353 21.424171 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198530 4.654213 21.341391 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.001974 6.215558 21.410382 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197502 7.822044 21.378005 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.016476 7.745029 24.724989 ( 0.0000, 0.0000, 0.0000) 67 O 3.179985 0.046757 26.593368 ( 0.0000, 0.0000, 0.0000) 68 O 1.959083 1.614313 24.688144 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.287806 6.366586 24.415372 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.297687 2.941777 24.474427 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.155376 4.696921 24.887873 ( 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 15:44:26 -1.81 +inf -524.383285 4 1 iter: 2 15:45:26 -1.70 -2.28 -556.867052 34 1 iter: 3 15:46:26 -1.93 -1.38 -524.186605 3 1 iter: 4 15:47:26 -2.65 -2.28 -523.822144 3 1 iter: 5 15:48:26 -3.61 -2.65 -523.718485 3 1 iter: 6 15:49:25 -3.90 -2.77 -523.698473 2 1 iter: 7 15:50:25 -3.67 -2.91 -523.689369 3 1 iter: 8 15:51:24 -3.93 -3.20 -523.675315 3 1 iter: 9 15:52:24 -4.14 -3.19 -523.689504 2 1 iter: 10 15:53:24 -4.40 -3.22 -523.686182 2 1 iter: 11 15:54:23 -4.60 -3.38 -523.681017 3 1 iter: 12 15:55:23 -4.79 -3.33 -523.675575 2 1 iter: 13 15:56:22 -5.00 -3.24 -523.685460 2 1 iter: 14 15:57:22 -5.11 -3.42 -523.688821 2 1 iter: 15 15:58:21 -5.17 -3.35 -523.686071 2 1 iter: 16 15:59:20 -5.46 -3.48 -523.687749 2 1 iter: 17 16:00:20 -5.70 -3.43 -523.682462 2 1 iter: 18 16:01:20 -5.35 -3.60 -523.676109 2 1 iter: 19 16:02:19 -5.70 -3.43 -523.680107 2 1 iter: 20 16:03:19 -6.36 -4.10 -523.680252 2 1 iter: 21 16:04:18 -6.20 -4.06 -523.677129 2 1 iter: 22 16:05:18 -6.39 -3.81 -523.679011 2 1 iter: 23 16:06:17 -6.73 -4.30 -523.679302 2 1 iter: 24 16:07:17 -7.14 -4.51 -523.679721 2 1 iter: 25 16:08:16 -7.17 -4.68 -523.680475 2 1 iter: 26 16:09:16 -7.53 -4.27 -523.679886 2 1 Converged after 26 iterations. Dipole moment: (-65.333712, -45.165924, -0.090892) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +452.861553 Potential: -603.323574 External: +0.000000 XC: -395.816083 Entropy (-ST): -1.623195 Local: +23.409815 -------------------------- Free energy: -524.491484 Extrapolated: -523.679886 Dipole-layer corrected work functions: 5.681510, 5.957267 eV Fermi level: -5.81939 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.91550 0.48222 0 329 -5.86172 0.40285 0 330 -5.77998 0.26849 0 331 -5.76792 0.24940 1 328 -5.85482 0.39177 1 329 -5.83903 0.36597 1 330 -5.77687 0.26352 1 331 -5.74912 0.22081 Gap: 0.057 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00310 -0.02090 -0.29848 1 O -0.00259 -0.00677 0.54842 2 O -0.44988 0.00175 -0.66113 3 O 0.45133 0.00295 -0.66239 4 O -0.00760 -0.09620 -0.20134 5 O -0.01018 0.01568 0.52584 6 O 0.01951 0.02024 -0.03465 7 O -0.01689 0.01352 -0.03197 8 O 0.04242 0.10898 -0.03914 9 O -0.09491 0.01913 0.35978 10 O -0.05971 -0.04108 -0.01283 11 O 0.04259 -0.00766 0.01616 12 O -0.01446 0.27683 -0.03548 13 O 0.87362 -0.75177 0.28589 14 O -0.00460 -0.00919 -0.35229 15 O -0.00023 0.00279 0.46979 16 O -0.45043 -0.00052 -0.66678 17 O 0.44885 -0.00028 -0.66374 18 O -0.01601 -0.07850 -0.16925 19 O -0.00509 -0.05984 0.31023 20 O -0.03876 -0.01451 -0.00200 21 O 0.03668 -0.01572 -0.01132 22 O 0.04405 0.14497 0.12138 23 O -0.07961 0.03705 -1.36001 24 O 0.02688 0.00843 -0.20755 25 O 0.01297 0.01249 -0.10915 26 O 0.35631 -0.13722 0.31277 27 O -1.14115 -0.11364 0.89505 28 O -0.00310 0.02075 -0.35259 29 O 0.00129 -0.00334 0.44482 30 O -0.45003 -0.00110 -0.66200 31 O 0.45195 -0.00245 -0.66328 32 O -0.00228 0.12068 -0.17337 33 O -0.01125 -0.01538 0.27664 34 O 0.00070 -0.01099 0.00042 35 O 0.00011 -0.00433 0.00213 36 O 0.07305 -0.28853 0.00585 37 O -0.04966 0.00181 -0.99393 38 O -0.02272 -0.03943 -0.00005 39 O 0.00193 -0.06623 0.04122 40 O 0.26554 0.04700 0.04955 41 O 0.61601 0.66436 0.12026 42 O 0.04667 0.04680 0.19360 43 O -0.00048 0.00384 1.42882 44 O 0.00004 0.00614 1.42100 45 O 0.00038 -0.00950 1.41589 46 Ru -0.00252 -0.00198 1.61429 47 Ru -0.00021 -0.00640 -2.38831 48 Ru 0.00493 0.07153 -0.26282 49 Ru 0.01467 0.04114 -0.29343 50 Ru -0.02685 -0.07936 0.00540 51 Ru 0.00433 0.14874 0.03054 52 Ru -0.06896 0.07782 -0.04356 53 Ru 0.27287 0.49308 0.22369 54 Ru 0.00030 0.00875 1.63597 55 Ru -0.00008 0.01196 -2.34856 56 Ru 0.00312 -0.07876 0.09121 57 Ru 0.00311 -0.03063 -0.33591 58 Ru 0.01806 0.12551 0.02855 59 Ru -0.03548 -0.05190 0.21034 60 Ru 0.00017 -0.00626 1.64072 61 Ru -0.00103 -0.00127 -2.38390 62 Ru -0.00160 0.00601 -0.01120 63 Ru 0.01633 0.00616 -0.31056 64 Ru 0.04063 -0.09581 0.24514 65 Ru 0.00727 -0.12326 0.22422 66 Ru 0.20098 -0.48083 0.00136 67 O 0.03430 -0.08179 -0.53172 68 O -0.15711 -0.02864 0.34823 69 Ti 0.11332 -0.04822 0.73465 70 Ti -0.04367 0.12824 0.44271 71 Ti -1.38804 -0.04178 -0.23824 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.199700 0.012427 20.148299 ( 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 -0.008791 -0.041428 23.401415 ( 0.0000, 0.0000, 0.0000) 9 O 3.199478 -0.020745 22.773309 ( 0.0000, 0.0000, 0.0000) 10 O 1.246747 1.544548 21.424185 ( 0.0000, 0.0000, 0.0000) 11 O 5.148825 1.547799 21.427625 ( 0.0000, 0.0000, 0.0000) 12 O -0.008449 -0.008984 25.717872 ( 0.0000, 0.0000, 0.0000) 13 O 4.441367 1.607806 24.706812 ( 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 3.198425 3.085958 20.171651 ( 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 0.032703 3.094095 23.372117 ( 0.0000, 0.0000, 0.0000) 23 O 3.181892 3.121859 22.729025 ( 0.0000, 0.0000, 0.0000) 24 O 1.250326 4.654271 21.417763 ( 0.0000, 0.0000, 0.0000) 25 O 5.146047 4.654577 21.415935 ( 0.0000, 0.0000, 0.0000) 26 O 0.082835 3.201706 25.850760 ( 0.0000, 0.0000, 0.0000) 27 O 4.201039 4.670640 24.759008 ( 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 3.197467 6.215275 20.158996 ( 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 0.044714 6.192050 23.416012 ( 0.0000, 0.0000, 0.0000) 37 O 3.184325 6.217813 22.674401 ( 0.0000, 0.0000, 0.0000) 38 O 1.244145 7.764670 21.406179 ( 0.0000, 0.0000, 0.0000) 39 O 5.151689 7.761020 21.409377 ( 0.0000, 0.0000, 0.0000) 40 O 0.080367 6.125020 25.937908 ( 0.0000, 0.0000, 0.0000) 41 O 4.440404 7.679951 24.771551 ( 0.0000, 0.0000, 0.0000) 42 O 1.953159 7.669623 24.760189 ( 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 -0.000267 -0.007281 21.451625 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197177 1.496644 21.408300 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.156126 -0.016847 24.855784 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.023703 1.552240 24.663418 ( 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 0.001629 3.093488 21.422794 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197989 4.655066 21.335161 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.002504 6.214522 21.412339 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197355 7.822493 21.374661 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.020602 7.745976 24.722581 ( 0.0000, 0.0000, 0.0000) 67 O 3.180835 0.044138 26.586700 ( 0.0000, 0.0000, 0.0000) 68 O 1.957579 1.624751 24.699305 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.295720 6.378211 24.414877 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.304107 2.927869 24.464329 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.184303 4.692421 24.894806 ( 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 16:11:26 -1.89 +inf -523.981070 3 1 iter: 2 16:12:26 -2.36 -2.64 -527.964239 4 1 iter: 3 16:13:26 -2.60 -1.81 -524.496397 4 1 iter: 4 16:14:26 -3.25 -2.22 -523.854388 3 1 iter: 5 16:15:26 -3.85 -3.05 -523.825420 3 1 iter: 6 16:16:25 -4.33 -3.06 -523.824982 2 1 iter: 7 16:17:25 -4.24 -3.16 -523.831919 3 1 iter: 8 16:18:25 -4.38 -3.28 -523.827495 3 1 iter: 9 16:19:24 -4.64 -3.36 -523.827853 2 1 iter: 10 16:20:24 -4.62 -2.99 -523.831966 3 1 iter: 11 16:21:23 -5.02 -3.41 -523.829916 2 1 iter: 12 16:22:23 -5.04 -3.38 -523.828465 2 1 iter: 13 16:23:22 -5.15 -3.69 -523.826523 2 1 iter: 14 16:24:21 -5.52 -3.93 -523.826882 2 1 iter: 15 16:25:21 -5.72 -3.90 -523.823501 2 1 iter: 16 16:26:20 -6.09 -3.75 -523.827373 2 1 iter: 17 16:27:20 -6.25 -3.96 -523.826586 2 1 iter: 18 16:28:19 -6.45 -3.94 -523.826235 2 1 iter: 19 16:29:19 -6.45 -4.17 -523.825142 2 1 iter: 20 16:30:19 -6.47 -4.20 -523.825859 2 1 iter: 21 16:31:18 -6.53 -4.44 -523.824982 2 1 iter: 22 16:32:18 -6.79 -4.39 -523.825915 2 1 iter: 23 16:33:17 -6.82 -4.52 -523.825524 2 1 iter: 24 16:34:17 -7.36 -4.64 -523.825484 2 1 iter: 25 16:35:16 -7.57 -4.63 -523.825528 2 1 Converged after 25 iterations. Dipole moment: (-65.793129, -45.385859, -0.098550) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +454.387018 Potential: -604.665182 External: +0.000000 XC: -396.153395 Entropy (-ST): -1.619835 Local: +23.415948 -------------------------- Free energy: -524.635446 Extrapolated: -523.825528 Dipole-layer corrected work functions: 5.681849, 5.980841 eV Fermi level: -5.83134 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.92736 0.48210 0 329 -5.87278 0.40141 0 330 -5.79203 0.26864 0 331 -5.77988 0.24941 1 328 -5.86454 0.38816 1 329 -5.85119 0.36630 1 330 -5.78622 0.25937 1 331 -5.76475 0.22627 Gap: 0.057 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00346 -0.02016 -0.29775 1 O -0.00259 -0.00635 0.54185 2 O -0.44980 0.00210 -0.66125 3 O 0.45140 0.00338 -0.66253 4 O -0.00498 -0.11272 -0.20116 5 O -0.01344 0.01106 0.53217 6 O 0.02122 0.01909 -0.03745 7 O -0.01920 0.01224 -0.03541 8 O 0.07575 0.14468 -0.06209 9 O -0.09085 0.01156 0.31396 10 O -0.05992 -0.04416 -0.01622 11 O 0.04790 -0.01412 0.00848 12 O 0.05100 0.24706 -0.00464 13 O 0.78344 -0.79192 0.23916 14 O -0.00501 -0.00863 -0.35238 15 O 0.00019 0.00373 0.46891 16 O -0.45057 -0.00057 -0.66668 17 O 0.44860 -0.00037 -0.66380 18 O -0.01388 -0.06303 -0.17676 19 O -0.00568 -0.06191 0.30487 20 O -0.03814 -0.01503 0.00059 21 O 0.03616 -0.01614 -0.00972 22 O -0.01283 0.15801 0.15561 23 O -0.05407 -0.00814 -1.26796 24 O 0.01115 0.00547 -0.21230 25 O 0.02487 0.00835 -0.10824 26 O 0.28707 -0.16484 0.26049 27 O -0.99660 -0.04382 0.86281 28 O -0.00360 0.01871 -0.35193 29 O 0.00143 -0.00521 0.44380 30 O -0.44995 -0.00130 -0.66209 31 O 0.45183 -0.00276 -0.66334 32 O -0.00074 0.12304 -0.15889 33 O -0.01212 -0.01408 0.28708 34 O 0.00301 -0.00993 -0.00281 35 O -0.00237 -0.00302 -0.00153 36 O 0.02076 -0.24043 -0.01059 37 O -0.01670 0.01732 -1.00286 38 O -0.02951 -0.02947 0.00889 39 O 0.01033 -0.04829 0.04776 40 O 0.21420 0.07355 0.11064 41 O 0.56278 0.67898 0.07574 42 O 0.12228 0.08278 0.13115 43 O -0.00039 0.00398 1.42910 44 O 0.00008 0.00607 1.41971 45 O 0.00043 -0.00956 1.41487 46 Ru -0.00258 -0.00174 1.61372 47 Ru -0.00067 -0.00372 -2.38981 48 Ru 0.00452 0.07027 -0.30269 49 Ru 0.01723 0.03753 -0.29335 50 Ru -0.02406 -0.07257 -0.00637 51 Ru 0.00366 0.16817 0.06968 52 Ru 0.08937 0.08252 -0.00367 53 Ru 0.23316 0.45035 0.28403 54 Ru 0.00038 0.00910 1.63576 55 Ru 0.00046 0.01146 -2.35041 56 Ru 0.00167 -0.08826 0.06628 57 Ru 0.00191 -0.02288 -0.33774 58 Ru 0.02009 0.11571 0.04675 59 Ru -0.03609 -0.06154 0.28591 60 Ru 0.00027 -0.00679 1.64055 61 Ru -0.00125 -0.00331 -2.38638 62 Ru -0.00223 0.01756 -0.04300 63 Ru 0.01872 0.00398 -0.30676 64 Ru 0.04101 -0.09456 0.24326 65 Ru 0.00572 -0.12455 0.26871 66 Ru 0.18593 -0.49142 0.04356 67 O 0.03606 -0.07232 -0.48951 68 O -0.06797 -0.07677 0.28892 69 Ti -0.09289 -0.19558 0.76969 70 Ti -0.23725 0.32336 0.55737 71 Ti -1.25597 -0.07728 -0.22654 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO 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 3.199711 0.012108 20.145169 ( 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 -0.008039 -0.041797 23.401548 ( 0.0000, 0.0000, 0.0000) 9 O 3.197751 -0.019856 22.781863 ( 0.0000, 0.0000, 0.0000) 10 O 1.245612 1.544193 21.424101 ( 0.0000, 0.0000, 0.0000) 11 O 5.149486 1.548138 21.428261 ( 0.0000, 0.0000, 0.0000) 12 O -0.007940 -0.004004 25.713707 ( 0.0000, 0.0000, 0.0000) 13 O 4.453351 1.606332 24.716489 ( 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 3.198069 3.083429 20.169718 ( 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 0.035576 3.099303 23.372871 ( 0.0000, 0.0000, 0.0000) 23 O 3.179722 3.122763 22.717435 ( 0.0000, 0.0000, 0.0000) 24 O 1.251620 4.654730 21.414456 ( 0.0000, 0.0000, 0.0000) 25 O 5.145158 4.654958 21.414052 ( 0.0000, 0.0000, 0.0000) 26 O 0.092785 3.206383 25.858974 ( 0.0000, 0.0000, 0.0000) 27 O 4.168355 4.664152 24.781137 ( 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 3.197398 6.217242 20.156920 ( 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 0.048689 6.183628 23.419685 ( 0.0000, 0.0000, 0.0000) 37 O 3.183049 6.216992 22.673174 ( 0.0000, 0.0000, 0.0000) 38 O 1.244088 7.763305 21.406295 ( 0.0000, 0.0000, 0.0000) 39 O 5.151227 7.759177 21.410417 ( 0.0000, 0.0000, 0.0000) 40 O 0.088178 6.119786 25.932776 ( 0.0000, 0.0000, 0.0000) 41 O 4.449948 7.685201 24.776244 ( 0.0000, 0.0000, 0.0000) 42 O 1.953682 7.666108 24.766578 ( 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 -0.000766 -0.008437 21.452648 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196925 1.495142 21.404725 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.155637 -0.016042 24.850018 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.028650 1.557471 24.664100 ( 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 0.001954 3.094662 21.421723 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197393 4.655720 21.330291 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.003099 6.213366 21.414625 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197191 7.822738 21.372275 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.024801 7.746089 24.720766 ( 0.0000, 0.0000, 0.0000) 67 O 3.181772 0.041526 26.579856 ( 0.0000, 0.0000, 0.0000) 68 O 1.957147 1.634549 24.710143 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.300843 6.387726 24.415828 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.307751 2.916787 24.456415 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.213293 4.687261 24.901714 ( 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 16:37:27 -1.93 +inf -524.276776 4 1 iter: 2 16:38:27 -2.05 -2.47 -538.182577 34 1 iter: 3 16:39:27 -2.26 -1.57 -524.546095 3 1 iter: 4 16:40:26 -2.99 -2.24 -524.012559 3 1 iter: 5 16:41:26 -3.75 -2.86 -523.951651 3 1 iter: 6 16:42:26 -4.19 -3.08 -523.950163 2 1 iter: 7 16:43:25 -4.14 -3.11 -523.959745 3 1 iter: 8 16:44:25 -4.52 -3.20 -523.948804 3 1 iter: 9 16:45:24 -4.59 -3.35 -523.962322 3 1 iter: 10 16:46:24 -4.62 -3.21 -523.945720 3 1 iter: 11 16:47:23 -4.65 -3.44 -523.965081 2 1 iter: 12 16:48:23 -4.90 -3.14 -523.948822 2 1 iter: 13 16:49:23 -5.24 -3.77 -523.946500 2 1 iter: 14 16:50:22 -5.45 -3.67 -523.952345 2 1 iter: 15 16:51:21 -5.59 -3.62 -523.948817 2 1 iter: 16 16:52:21 -5.91 -4.10 -523.948929 2 1 iter: 17 16:53:21 -6.23 -4.08 -523.948479 2 1 iter: 18 16:54:20 -6.31 -4.17 -523.948467 2 1 iter: 19 16:55:20 -6.42 -4.25 -523.947795 2 1 iter: 20 16:56:19 -6.77 -4.16 -523.950189 2 1 iter: 21 16:57:19 -6.72 -4.06 -523.948235 2 1 iter: 22 16:58:19 -6.76 -4.40 -523.948620 2 1 iter: 23 16:59:18 -7.01 -4.47 -523.948228 2 1 iter: 24 17:00:18 -7.43 -4.43 -523.948373 2 1 Converged after 24 iterations. Dipole moment: (-66.254766, -45.626264, -0.105323) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +455.041150 Potential: -605.311994 External: +0.000000 XC: -396.302783 Entropy (-ST): -1.616800 Local: +23.433654 -------------------------- Free energy: -524.756773 Extrapolated: -523.948373 Dipole-layer corrected work functions: 5.681677, 6.001218 eV Fermi level: -5.84145 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.93776 0.48250 0 329 -5.88208 0.40013 0 330 -5.80182 0.26813 0 331 -5.79001 0.24944 1 328 -5.87333 0.38602 1 329 -5.86139 0.36646 1 330 -5.79417 0.25598 1 331 -5.77819 0.23128 Gap: 0.057 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00372 -0.01943 -0.29716 1 O -0.00248 -0.00611 0.53454 2 O -0.44916 0.00195 -0.66113 3 O 0.45086 0.00325 -0.66240 4 O -0.00238 -0.12486 -0.18731 5 O -0.01692 0.00582 0.53625 6 O 0.02321 0.01769 -0.04077 7 O -0.02182 0.01081 -0.03929 8 O 0.10797 0.17073 -0.07931 9 O -0.08819 0.02220 0.27434 10 O -0.05649 -0.04460 -0.01666 11 O 0.04964 -0.01876 0.00419 12 O 0.11518 0.18874 0.03968 13 O 0.60939 -0.74364 0.17578 14 O -0.00537 -0.00822 -0.35180 15 O 0.00052 0.00421 0.46843 16 O -0.45020 -0.00053 -0.66645 17 O 0.44789 -0.00037 -0.66364 18 O -0.01087 -0.04356 -0.17254 19 O -0.00601 -0.06392 0.30106 20 O -0.03728 -0.01529 0.00298 21 O 0.03539 -0.01628 -0.00807 22 O -0.04893 0.18358 0.19301 23 O -0.02020 -0.03514 -1.16900 24 O 0.00241 0.00243 -0.20970 25 O 0.03113 0.00412 -0.10320 26 O 0.18602 -0.17248 0.15567 27 O -0.89424 0.02290 0.81539 28 O -0.00408 0.01660 -0.35082 29 O 0.00148 -0.00626 0.44323 30 O -0.44932 -0.00111 -0.66192 31 O 0.45115 -0.00259 -0.66313 32 O 0.00109 0.12122 -0.13585 33 O -0.01270 -0.01301 0.29733 34 O 0.00569 -0.00898 -0.00694 35 O -0.00528 -0.00193 -0.00602 36 O -0.05166 -0.22096 -0.04832 37 O 0.01321 0.02948 -0.93368 38 O -0.03362 -0.01899 0.01958 39 O 0.01727 -0.03078 0.05651 40 O 0.18469 0.07790 0.16260 41 O 0.46996 0.64526 0.04714 42 O 0.19142 0.11650 0.07652 43 O -0.00020 0.00390 1.43110 44 O 0.00006 0.00548 1.41977 45 O 0.00041 -0.00882 1.41525 46 Ru -0.00261 -0.00164 1.61308 47 Ru -0.00109 -0.00143 -2.38922 48 Ru 0.00419 0.06784 -0.33769 49 Ru 0.01937 0.03394 -0.29172 50 Ru -0.01928 -0.06201 -0.01322 51 Ru 0.00168 0.16570 0.09182 52 Ru 0.22600 0.08607 0.03229 53 Ru 0.19183 0.38726 0.31702 54 Ru 0.00045 0.00883 1.63543 55 Ru 0.00108 0.01094 -2.34965 56 Ru 0.00059 -0.09782 0.04407 57 Ru 0.00047 -0.01517 -0.33623 58 Ru 0.01851 0.10143 0.05917 59 Ru -0.03142 -0.06487 0.32548 60 Ru 0.00035 -0.00661 1.64023 61 Ru -0.00147 -0.00500 -2.38669 62 Ru -0.00252 0.02979 -0.06905 63 Ru 0.02075 0.00188 -0.30153 64 Ru 0.03651 -0.08821 0.23422 65 Ru 0.00281 -0.11328 0.28976 66 Ru 0.16792 -0.47036 0.08007 67 O 0.03100 -0.06815 -0.42040 68 O 0.01123 -0.15045 0.25312 69 Ti -0.21621 -0.27875 0.72757 70 Ti -0.32697 0.37469 0.58665 71 Ti -0.90860 -0.04180 -0.23797 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199752 0.011353 20.141884 ( 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 -0.006635 -0.041423 23.401272 ( 0.0000, 0.0000, 0.0000) 9 O 3.195906 -0.018797 22.790275 ( 0.0000, 0.0000, 0.0000) 10 O 1.244427 1.543742 21.423976 ( 0.0000, 0.0000, 0.0000) 11 O 5.150264 1.548362 21.428832 ( 0.0000, 0.0000, 0.0000) 12 O -0.006326 0.000479 25.710348 ( 0.0000, 0.0000, 0.0000) 13 O 4.464030 1.603923 24.725447 ( 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 3.197739 3.081134 20.167505 ( 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 0.037784 3.105129 23.374547 ( 0.0000, 0.0000, 0.0000) 23 O 3.178028 3.123208 22.704810 ( 0.0000, 0.0000, 0.0000) 24 O 1.252771 4.655142 21.410800 ( 0.0000, 0.0000, 0.0000) 25 O 5.144446 4.655282 21.412053 ( 0.0000, 0.0000, 0.0000) 26 O 0.101534 3.210446 25.865892 ( 0.0000, 0.0000, 0.0000) 27 O 4.135890 4.658791 24.803880 ( 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 3.197359 6.219405 20.154900 ( 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 0.051475 6.175177 23.422642 ( 0.0000, 0.0000, 0.0000) 37 O 3.182232 6.216426 22.670764 ( 0.0000, 0.0000, 0.0000) 38 O 1.243902 7.762074 21.406593 ( 0.0000, 0.0000, 0.0000) 39 O 5.150909 7.757548 21.411672 ( 0.0000, 0.0000, 0.0000) 40 O 0.095826 6.114937 25.928848 ( 0.0000, 0.0000, 0.0000) 41 O 4.459032 7.691292 24.780544 ( 0.0000, 0.0000, 0.0000) 42 O 1.955540 7.663423 24.772234 ( 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 -0.001230 -0.009564 21.453518 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196655 1.494033 21.401752 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.157472 -0.015013 24.844995 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.033348 1.562624 24.665913 ( 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 0.002291 3.095849 21.420981 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196806 4.656165 21.326827 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.003700 6.212123 21.417268 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196997 7.822856 21.370907 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.029024 7.745386 24.719660 ( 0.0000, 0.0000, 0.0000) 67 O 3.182688 0.038881 26.573133 ( 0.0000, 0.0000, 0.0000) 68 O 1.957777 1.642741 24.720795 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.303762 6.395279 24.417837 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.309458 2.907435 24.450457 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.238858 4.682631 24.907725 ( 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 17:02:27 -2.01 +inf -524.211327 3 1 iter: 2 17:03:27 -2.42 -2.65 -527.838575 4 1 iter: 3 17:04:27 -2.58 -1.83 -525.150081 4 1 iter: 4 17:05:26 -3.23 -2.11 -524.117848 3 1 iter: 5 17:06:26 -3.80 -2.84 -524.053517 3 1 iter: 6 17:07:26 -4.35 -3.28 -524.051649 2 1 iter: 7 17:08:26 -4.50 -3.31 -524.056522 2 1 iter: 8 17:09:25 -4.51 -3.32 -524.051688 3 1 iter: 9 17:10:25 -4.67 -3.39 -524.047034 2 1 iter: 10 17:11:24 -4.98 -3.36 -524.053417 2 1 iter: 11 17:12:23 -5.07 -3.50 -524.056467 2 1 iter: 12 17:13:23 -5.05 -3.31 -524.045956 2 1 iter: 13 17:14:22 -5.30 -3.57 -524.051740 2 1 iter: 14 17:15:22 -5.73 -3.77 -524.049790 2 1 iter: 15 17:16:21 -5.94 -3.94 -524.051395 2 1 iter: 16 17:17:20 -5.87 -3.84 -524.049501 2 1 iter: 17 17:18:20 -6.25 -4.19 -524.051539 2 1 iter: 18 17:19:19 -6.44 -3.80 -524.050048 2 1 iter: 19 17:20:19 -6.53 -4.08 -524.048984 2 1 iter: 20 17:21:19 -6.34 -4.30 -524.048435 2 1 iter: 21 17:22:18 -6.99 -4.49 -524.049257 2 1 iter: 22 17:23:18 -7.06 -4.54 -524.048601 2 1 iter: 23 17:24:17 -7.42 -4.60 -524.049036 2 1 Converged after 23 iterations. Dipole moment: (-66.797897, -45.878659, -0.110439) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +454.856969 Potential: -605.256967 External: +0.000000 XC: -396.299424 Entropy (-ST): -1.614022 Local: +23.457397 -------------------------- Free energy: -524.856047 Extrapolated: -524.049036 Dipole-layer corrected work functions: 5.681741, 6.016804 eV Fermi level: -5.84927 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.94561 0.48253 0 329 -5.88932 0.39919 0 330 -5.80930 0.26758 0 331 -5.79761 0.24909 1 328 -5.88058 0.38509 1 329 -5.86895 0.36603 1 330 -5.80044 0.25353 1 331 -5.78881 0.23552 Gap: 0.057 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00380 -0.01881 -0.29825 1 O -0.00232 -0.00572 0.52631 2 O -0.44950 0.00156 -0.66160 3 O 0.45126 0.00286 -0.66286 4 O 0.00100 -0.13610 -0.14892 5 O -0.02076 0.00044 0.54227 6 O 0.02528 0.01610 -0.04477 7 O -0.02456 0.00926 -0.04378 8 O 0.13404 0.19498 -0.07873 9 O -0.07241 0.01894 0.20146 10 O -0.04891 -0.04118 -0.01422 11 O 0.04716 -0.02182 0.00262 12 O 0.16101 0.11314 0.08913 13 O 0.43753 -0.67444 0.08879 14 O -0.00567 -0.00770 -0.35198 15 O 0.00071 0.00413 0.46711 16 O -0.45091 -0.00058 -0.66685 17 O 0.44830 -0.00045 -0.66409 18 O -0.00625 -0.01432 -0.15219 19 O -0.00610 -0.06588 0.29631 20 O -0.03659 -0.01531 0.00456 21 O 0.03469 -0.01610 -0.00680 22 O -0.09193 0.17777 0.21266 23 O 0.01077 -0.07982 -0.90273 24 O -0.00212 -0.00620 -0.19883 25 O 0.03194 -0.00212 -0.09032 26 O 0.17740 -0.16762 0.15308 27 O -0.70018 0.05686 0.70762 28 O -0.00454 0.01453 -0.35083 29 O 0.00143 -0.00667 0.44193 30 O -0.44970 -0.00063 -0.66233 31 O 0.45147 -0.00209 -0.66350 32 O 0.00320 0.10824 -0.10339 33 O -0.01277 -0.01150 0.31269 34 O 0.00868 -0.00816 -0.01250 35 O -0.00858 -0.00118 -0.01182 36 O -0.12373 -0.18567 -0.06441 37 O 0.04601 0.04116 -0.79467 38 O -0.03612 -0.00498 0.03097 39 O 0.02430 -0.01255 0.06541 40 O 0.08105 0.10787 0.19817 41 O 0.31168 0.56779 0.00703 42 O 0.24517 0.12485 0.03858 43 O 0.00007 0.00387 1.43375 44 O -0.00003 0.00424 1.42016 45 O 0.00030 -0.00740 1.41624 46 Ru -0.00263 -0.00140 1.61262 47 Ru -0.00145 0.00086 -2.39271 48 Ru 0.00398 0.06392 -0.37157 49 Ru 0.02113 0.03087 -0.29096 50 Ru -0.01355 -0.05074 -0.01618 51 Ru -0.00083 0.13816 0.10165 52 Ru 0.32114 0.08044 0.04654 53 Ru 0.15055 0.31769 0.32009 54 Ru 0.00050 0.00799 1.63516 55 Ru 0.00180 0.00997 -2.35216 56 Ru -0.00013 -0.10659 0.02142 57 Ru -0.00087 -0.00806 -0.33363 58 Ru 0.01308 0.08562 0.06761 59 Ru -0.01997 -0.05726 0.32667 60 Ru 0.00041 -0.00606 1.63998 61 Ru -0.00166 -0.00634 -2.39056 62 Ru -0.00260 0.04244 -0.09187 63 Ru 0.02234 -0.00011 -0.29657 64 Ru 0.02528 -0.08058 0.21181 65 Ru -0.00060 -0.08790 0.29478 66 Ru 0.15204 -0.41613 0.10161 67 O 0.02612 -0.06105 -0.32471 68 O 0.05853 -0.25351 0.16455 69 Ti -0.25191 -0.29214 0.63930 70 Ti -0.33613 0.37422 0.51396 71 Ti -0.71227 0.00354 -0.23501 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199843 0.009949 20.138629 ( 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 -0.004390 -0.039999 23.400727 ( 0.0000, 0.0000, 0.0000) 9 O 3.194036 -0.017726 22.798315 ( 0.0000, 0.0000, 0.0000) 10 O 1.243184 1.543193 21.423835 ( 0.0000, 0.0000, 0.0000) 11 O 5.151169 1.548462 21.429387 ( 0.0000, 0.0000, 0.0000) 12 O -0.003502 0.004259 25.708055 ( 0.0000, 0.0000, 0.0000) 13 O 4.473778 1.600079 24.733412 ( 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 3.197454 3.079224 20.165047 ( 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 0.039035 3.111459 23.377263 ( 0.0000, 0.0000, 0.0000) 23 O 3.176833 3.122729 22.692756 ( 0.0000, 0.0000, 0.0000) 24 O 1.253844 4.655404 21.406606 ( 0.0000, 0.0000, 0.0000) 25 O 5.143868 4.655506 21.409923 ( 0.0000, 0.0000, 0.0000) 26 O 0.110748 3.213928 25.873274 ( 0.0000, 0.0000, 0.0000) 27 O 4.103913 4.654169 24.827462 ( 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 3.197361 6.221757 20.152977 ( 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 0.052767 6.166612 23.425102 ( 0.0000, 0.0000, 0.0000) 37 O 3.182046 6.216183 22.667407 ( 0.0000, 0.0000, 0.0000) 38 O 1.243553 7.761036 21.407161 ( 0.0000, 0.0000, 0.0000) 39 O 5.150782 7.756146 21.413278 ( 0.0000, 0.0000, 0.0000) 40 O 0.102245 6.110962 25.926180 ( 0.0000, 0.0000, 0.0000) 41 O 4.466917 7.698293 24.784270 ( 0.0000, 0.0000, 0.0000) 42 O 1.959024 7.661350 24.777444 ( 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 -0.001659 -0.010709 21.454277 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196350 1.493056 21.399316 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.161766 -0.013778 24.840414 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.037980 1.567942 24.668911 ( 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 0.002595 3.097122 21.420614 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196314 4.656505 21.324610 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.004228 6.210702 21.420353 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196755 7.822998 21.370713 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.033541 7.743904 24.719230 ( 0.0000, 0.0000, 0.0000) 67 O 3.183622 0.036135 26.566607 ( 0.0000, 0.0000, 0.0000) 68 O 1.959245 1.648452 24.730701 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.305308 6.401541 24.420918 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.309878 2.899453 24.445411 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.263994 4.678716 24.912836 ( 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 17:26:27 -2.04 +inf -524.173137 3 1 iter: 2 17:27:27 -2.84 -2.82 -524.564206 3 1 iter: 3 17:28:27 -3.17 -2.31 -524.326507 3 1 iter: 4 17:29:26 -3.58 -2.38 -524.182170 3 1 iter: 5 17:30:26 -4.25 -2.95 -524.142159 3 1 iter: 6 17:31:26 -4.43 -3.31 -524.138260 2 1 iter: 7 17:32:26 -4.45 -3.37 -524.131421 3 1 iter: 8 17:33:25 -4.41 -3.24 -524.135281 2 1 iter: 9 17:34:25 -4.71 -3.59 -524.135508 2 1 iter: 10 17:35:24 -5.11 -3.58 -524.141309 2 1 iter: 11 17:36:24 -5.26 -3.42 -524.139654 2 1 iter: 12 17:37:23 -5.41 -3.68 -524.136838 2 1 iter: 13 17:38:23 -5.75 -3.94 -524.139222 2 1 iter: 14 17:39:23 -6.04 -3.80 -524.136568 2 1 iter: 15 17:40:22 -6.06 -4.05 -524.135901 2 1 iter: 16 17:41:22 -6.37 -3.89 -524.137268 2 1 iter: 17 17:42:21 -6.61 -4.14 -524.136884 2 1 iter: 18 17:43:21 -6.86 -4.34 -524.136545 2 1 iter: 19 17:44:20 -7.00 -4.30 -524.137696 2 1 iter: 20 17:45:20 -7.32 -4.44 -524.137130 2 1 iter: 21 17:46:20 -7.45 -4.67 -524.136950 2 1 Converged after 21 iterations. Dipole moment: (-67.366949, -46.113175, -0.114658) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +454.072903 Potential: -604.699915 External: +0.000000 XC: -396.178791 Entropy (-ST): -1.612776 Local: +23.475241 -------------------------- Free energy: -524.943338 Extrapolated: -524.136950 Dipole-layer corrected work functions: 5.682233, 6.030096 eV Fermi level: -5.85616 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.95214 0.48205 0 329 -5.89582 0.39857 0 330 -5.81592 0.26715 0 331 -5.80434 0.24884 1 328 -5.88715 0.38456 1 329 -5.87546 0.36540 1 330 -5.80700 0.25300 1 331 -5.79784 0.23878 Gap: 0.057 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00381 -0.01812 -0.29894 1 O -0.00220 -0.00538 0.51965 2 O -0.44942 0.00144 -0.66206 3 O 0.45125 0.00270 -0.66331 4 O 0.00232 -0.14037 -0.10098 5 O -0.02491 -0.00554 0.54769 6 O 0.02697 0.01443 -0.04918 7 O -0.02697 0.00779 -0.04856 8 O 0.15440 0.20173 -0.06188 9 O -0.05527 0.01064 0.15403 10 O -0.03811 -0.03213 -0.01083 11 O 0.03977 -0.02260 0.00199 12 O 0.19214 0.03836 0.11871 13 O 0.24203 -0.52358 0.01735 14 O -0.00589 -0.00674 -0.35201 15 O 0.00077 0.00480 0.46714 16 O -0.45125 -0.00056 -0.66719 17 O 0.44832 -0.00047 -0.66444 18 O -0.00175 0.01361 -0.11926 19 O -0.00586 -0.06813 0.29391 20 O -0.03618 -0.01505 0.00464 21 O 0.03431 -0.01561 -0.00688 22 O -0.13638 0.16111 0.22289 23 O 0.04763 -0.12054 -0.69135 24 O 0.00303 -0.01446 -0.18393 25 O 0.02628 -0.00966 -0.07538 26 O 0.12447 -0.13879 0.14309 27 O -0.52796 0.14956 0.63836 28 O -0.00492 0.01174 -0.35109 29 O 0.00126 -0.00741 0.44256 30 O -0.44968 -0.00050 -0.66275 31 O 0.45139 -0.00189 -0.66388 32 O 0.00485 0.08728 -0.06586 33 O -0.01239 -0.00960 0.33113 34 O 0.01177 -0.00765 -0.01969 35 O -0.01205 -0.00099 -0.01913 36 O -0.17822 -0.12784 -0.05426 37 O 0.07451 0.04705 -0.60003 38 O -0.03636 0.00508 0.04279 39 O 0.02755 0.00111 0.07430 40 O -0.00857 0.09630 0.19184 41 O 0.15044 0.41616 -0.07659 42 O 0.25054 0.11046 0.01102 43 O 0.00041 0.00361 1.43450 44 O -0.00017 0.00389 1.41829 45 O 0.00011 -0.00654 1.41486 46 Ru -0.00260 -0.00134 1.61257 47 Ru -0.00182 0.00390 -2.39782 48 Ru 0.00405 0.05838 -0.40368 49 Ru 0.02262 0.02858 -0.28972 50 Ru -0.00712 -0.03400 -0.01827 51 Ru -0.00338 0.09469 0.09187 52 Ru 0.37589 0.07427 0.05498 53 Ru 0.11358 0.23089 0.30612 54 Ru 0.00058 0.00798 1.63547 55 Ru 0.00264 0.00905 -2.35773 56 Ru -0.00061 -0.11419 -0.00191 57 Ru -0.00239 -0.00075 -0.32979 58 Ru 0.00661 0.06290 0.07244 59 Ru -0.00733 -0.04430 0.30056 60 Ru 0.00049 -0.00618 1.64021 61 Ru -0.00185 -0.00862 -2.39625 62 Ru -0.00257 0.05430 -0.11170 63 Ru 0.02367 -0.00301 -0.29087 64 Ru 0.01232 -0.06868 0.17001 65 Ru -0.00379 -0.05890 0.27890 66 Ru 0.13156 -0.33372 0.10835 67 O 0.02347 -0.04526 -0.21486 68 O 0.14861 -0.27287 0.09541 69 Ti -0.23662 -0.27200 0.52355 70 Ti -0.29798 0.33891 0.41572 71 Ti -0.64262 0.03389 -0.19939 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru ORu Ou O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199956 0.007969 20.135652 ( 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 -0.001340 -0.037739 23.400187 ( 0.0000, 0.0000, 0.0000) 9 O 3.192204 -0.016747 22.806226 ( 0.0000, 0.0000, 0.0000) 10 O 1.241956 1.542647 21.423698 ( 0.0000, 0.0000, 0.0000) 11 O 5.152113 1.548463 21.429933 ( 0.0000, 0.0000, 0.0000) 12 O 0.000380 0.007174 25.706646 ( 0.0000, 0.0000, 0.0000) 13 O 4.481840 1.596219 24.740393 ( 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 3.197225 3.077761 20.162594 ( 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 0.039176 3.118063 23.380921 ( 0.0000, 0.0000, 0.0000) 23 O 3.176321 3.121280 22.680824 ( 0.0000, 0.0000, 0.0000) 24 O 1.254986 4.655498 21.401958 ( 0.0000, 0.0000, 0.0000) 25 O 5.143325 4.655593 21.407726 ( 0.0000, 0.0000, 0.0000) 26 O 0.119636 3.217169 25.880989 ( 0.0000, 0.0000, 0.0000) 27 O 4.072632 4.651424 24.852241 ( 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 3.197403 6.224134 20.151303 ( 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 0.052660 6.158444 23.427433 ( 0.0000, 0.0000, 0.0000) 37 O 3.182500 6.216203 22.664188 ( 0.0000, 0.0000, 0.0000) 38 O 1.243068 7.760162 21.408032 ( 0.0000, 0.0000, 0.0000) 39 O 5.150802 7.754941 21.415255 ( 0.0000, 0.0000, 0.0000) 40 O 0.107384 6.107292 25.924199 ( 0.0000, 0.0000, 0.0000) 41 O 4.473194 7.704834 24.786547 ( 0.0000, 0.0000, 0.0000) 42 O 1.963435 7.659566 24.782269 ( 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 -0.002026 -0.011756 21.454922 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196004 1.491922 21.397154 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.168047 -0.012353 24.836271 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.042527 1.573027 24.672852 ( 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 0.002835 3.098342 21.420601 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195968 4.656832 21.323277 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.004630 6.209184 21.423527 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196463 7.823253 21.371429 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.038236 7.742138 24.719294 ( 0.0000, 0.0000, 0.0000) 67 O 3.184600 0.033465 26.560701 ( 0.0000, 0.0000, 0.0000) 68 O 1.962368 1.652753 24.739934 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.306249 6.406937 24.424529 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.309756 2.892393 24.440816 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.290411 4.675417 24.917487 ( 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 17:48:30 -2.04 +inf -524.374386 3 1 iter: 2 17:49:29 -2.31 -2.60 -532.544747 3 1 iter: 3 17:50:29 -2.51 -1.68 -524.536577 4 1 iter: 4 17:51:29 -3.48 -2.38 -524.241441 3 1 iter: 5 17:52:28 -4.10 -3.04 -524.213038 3 1 iter: 6 17:53:28 -4.31 -3.21 -524.222591 3 1 iter: 7 17:54:28 -4.68 -3.26 -524.208215 3 1 iter: 8 17:55:27 -4.44 -3.21 -524.212306 2 1 iter: 9 17:56:27 -4.69 -3.48 -524.212714 2 1 iter: 10 17:57:26 -4.77 -3.55 -524.207519 2 1 iter: 11 17:58:26 -4.86 -3.52 -524.232072 2 1 iter: 12 17:59:26 -4.86 -3.06 -524.210628 2 1 iter: 13 18:00:25 -5.34 -3.84 -524.212284 2 1 iter: 14 18:01:25 -5.74 -3.76 -524.208726 2 1 iter: 15 18:02:24 -6.03 -3.91 -524.211655 2 1 iter: 16 18:03:24 -6.21 -3.97 -524.212169 2 1 iter: 17 18:04:23 -6.08 -3.90 -524.210767 2 1 iter: 18 18:05:22 -6.03 -4.18 -524.210507 2 1 iter: 19 18:06:22 -6.51 -4.36 -524.210796 2 1 iter: 20 18:07:22 -6.64 -4.30 -524.209465 2 1 iter: 21 18:08:21 -7.10 -4.23 -524.209780 2 1 iter: 22 18:09:20 -7.03 -4.28 -524.210142 2 1 iter: 23 18:10:20 -6.98 -4.50 -524.210063 2 1 iter: 24 18:11:20 -7.45 -4.65 -524.209857 2 1 Converged after 24 iterations. Dipole moment: (-67.900925, -46.313814, -0.119722) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +453.194832 Potential: -604.052144 External: +0.000000 XC: -396.026036 Entropy (-ST): -1.611590 Local: +23.479286 -------------------------- Free energy: -525.015652 Extrapolated: -524.209857 Dipole-layer corrected work functions: 5.682190, 6.045416 eV Fermi level: -5.86380 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.95987 0.48217 0 329 -5.90331 0.39833 0 330 -5.82335 0.26681 0 331 -5.81172 0.24844 1 328 -5.89478 0.38455 1 329 -5.88277 0.36484 1 330 -5.81576 0.25477 1 331 -5.80612 0.23977 Gap: 0.057 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00385 -0.01708 -0.29908 1 O -0.00208 -0.00484 0.51336 2 O -0.44919 0.00130 -0.66176 3 O 0.45105 0.00252 -0.66301 4 O 0.00234 -0.13909 -0.06654 5 O -0.02902 -0.01235 0.54897 6 O 0.02825 0.01245 -0.05257 7 O -0.02890 0.00612 -0.05222 8 O 0.17288 0.18783 -0.05660 9 O -0.04510 0.01564 0.11952 10 O -0.02964 -0.02367 -0.00580 11 O 0.03351 -0.02358 0.00587 12 O 0.22873 -0.00489 0.12617 13 O 0.11811 -0.40799 -0.04045 14 O -0.00601 -0.00589 -0.35148 15 O 0.00073 0.00592 0.46758 16 O -0.45143 -0.00047 -0.66671 17 O 0.44817 -0.00040 -0.66400 18 O 0.00315 0.02316 -0.09211 19 O -0.00592 -0.07047 0.29609 20 O -0.03595 -0.01437 0.00485 21 O 0.03425 -0.01474 -0.00678 22 O -0.17451 0.17490 0.25348 23 O 0.09954 -0.16028 -0.54870 24 O 0.00349 -0.01609 -0.16926 25 O 0.02078 -0.01526 -0.06421 26 O 0.00933 -0.08436 0.04817 27 O -0.50487 0.11918 0.58543 28 O -0.00519 0.00852 -0.35049 29 O 0.00106 -0.00846 0.44438 30 O -0.44951 -0.00048 -0.66239 31 O 0.45118 -0.00177 -0.66348 32 O 0.00707 0.08097 -0.03445 33 O -0.01226 -0.00745 0.34161 34 O 0.01493 -0.00737 -0.02679 35 O -0.01556 -0.00110 -0.02630 36 O -0.21823 -0.10006 -0.05033 37 O 0.09503 0.04579 -0.44089 38 O -0.03658 0.01077 0.05796 39 O 0.02865 0.01018 0.08840 40 O -0.04739 0.04544 0.15135 41 O 0.11388 0.33537 -0.12011 42 O 0.22466 0.08325 -0.01753 43 O 0.00070 0.00320 1.43713 44 O -0.00035 0.00385 1.41864 45 O -0.00012 -0.00571 1.41582 46 Ru -0.00253 -0.00139 1.61329 47 Ru -0.00207 0.00682 -2.39882 48 Ru 0.00437 0.05047 -0.42618 49 Ru 0.02392 0.02695 -0.28737 50 Ru 0.00264 -0.01465 -0.01110 51 Ru -0.00798 0.06333 0.07051 52 Ru 0.39462 0.05345 0.07481 53 Ru 0.08510 0.14593 0.30102 54 Ru 0.00061 0.00809 1.63648 55 Ru 0.00367 0.00805 -2.35924 56 Ru -0.00090 -0.12130 -0.01847 57 Ru -0.00418 0.00666 -0.32368 58 Ru 0.00236 0.04056 0.06824 59 Ru 0.00088 -0.03334 0.26153 60 Ru 0.00053 -0.00633 1.64100 61 Ru -0.00197 -0.01084 -2.39778 62 Ru -0.00228 0.06655 -0.12300 63 Ru 0.02485 -0.00690 -0.28469 64 Ru 0.00305 -0.05528 0.12389 65 Ru -0.00826 -0.04388 0.24183 66 Ru 0.10223 -0.25008 0.11298 67 O 0.02790 -0.02355 -0.12126 68 O 0.18616 -0.23660 0.04081 69 Ti -0.24836 -0.25152 0.43581 70 Ti -0.27764 0.34854 0.34156 71 Ti -0.38508 0.05635 -0.11511 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru OORu Ou O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200068 0.005605 20.132990 ( 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 0.002362 -0.035108 23.399559 ( 0.0000, 0.0000, 0.0000) 9 O 3.190428 -0.015715 22.813740 ( 0.0000, 0.0000, 0.0000) 10 O 1.240791 1.542145 21.423609 ( 0.0000, 0.0000, 0.0000) 11 O 5.153046 1.548365 21.430521 ( 0.0000, 0.0000, 0.0000) 12 O 0.005260 0.009442 25.705863 ( 0.0000, 0.0000, 0.0000) 13 O 4.488523 1.592455 24.746161 ( 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 3.197078 3.076573 20.160262 ( 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 0.038236 3.125064 23.385664 ( 0.0000, 0.0000, 0.0000) 23 O 3.176820 3.118873 22.668999 ( 0.0000, 0.0000, 0.0000) 24 O 1.256090 4.655512 21.397117 ( 0.0000, 0.0000, 0.0000) 25 O 5.142821 4.655556 21.405538 ( 0.0000, 0.0000, 0.0000) 26 O 0.126722 3.220540 25.887324 ( 0.0000, 0.0000, 0.0000) 27 O 4.041452 4.648846 24.877164 ( 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 3.197494 6.226601 20.149947 ( 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 0.051330 6.150689 23.429494 ( 0.0000, 0.0000, 0.0000) 37 O 3.183493 6.216376 22.661178 ( 0.0000, 0.0000, 0.0000) 38 O 1.242477 7.759440 21.409236 ( 0.0000, 0.0000, 0.0000) 39 O 5.150935 7.753938 21.417603 ( 0.0000, 0.0000, 0.0000) 40 O 0.111638 6.103422 25.922373 ( 0.0000, 0.0000, 0.0000) 41 O 4.479189 7.711322 24.787756 ( 0.0000, 0.0000, 0.0000) 42 O 1.967999 7.657888 24.786455 ( 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 -0.002248 -0.012582 21.455574 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195595 1.490762 21.395125 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.175456 -0.011063 24.832938 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.046848 1.577507 24.677603 ( 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 0.003021 3.099411 21.420795 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195743 4.657144 21.322552 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.004914 6.207691 21.426474 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196105 7.823450 21.372614 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.042704 7.740398 24.719783 ( 0.0000, 0.0000, 0.0000) 67 O 3.185689 0.031120 26.555655 ( 0.0000, 0.0000, 0.0000) 68 O 1.966277 1.656375 24.748167 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.306309 6.411430 24.428632 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.309113 2.887003 24.436952 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.313872 4.672796 24.922414 ( 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 18:13:29 -2.08 +inf -524.489998 3 1 iter: 2 18:14:29 -2.21 -2.54 -535.663027 4 1 iter: 3 18:15:28 -2.40 -1.62 -524.600076 4 1 iter: 4 18:16:28 -3.24 -2.37 -524.309015 3 1 iter: 5 18:17:27 -4.00 -2.98 -524.268328 3 1 iter: 6 18:18:27 -4.30 -3.24 -524.274705 2 1 iter: 7 18:19:27 -4.68 -3.31 -524.261947 3 1 iter: 8 18:20:26 -4.44 -3.20 -524.273150 2 1 iter: 9 18:21:26 -4.85 -3.29 -524.264774 2 1 iter: 10 18:22:26 -4.68 -3.20 -524.278915 2 1 iter: 11 18:23:29 -4.84 -3.18 -524.261810 3 1 iter: 12 18:24:29 -4.99 -3.58 -524.266313 2 1 iter: 13 18:25:28 -5.31 -3.82 -524.267266 2 1 iter: 14 18:26:28 -5.68 -3.71 -524.264728 2 1 iter: 15 18:27:27 -5.88 -4.11 -524.267154 2 1 iter: 16 18:28:27 -6.17 -3.86 -524.265723 2 1 iter: 17 18:29:27 -6.31 -4.12 -524.264804 2 1 iter: 18 18:30:26 -6.58 -4.19 -524.264443 2 1 iter: 19 18:31:26 -6.79 -4.29 -524.264091 2 1 iter: 20 18:32:26 -6.89 -4.20 -524.264887 2 1 iter: 21 18:33:26 -7.19 -4.46 -524.264637 2 1 iter: 22 18:34:26 -7.23 -4.65 -524.265453 2 1 iter: 23 18:35:25 -7.39 -4.41 -524.264925 2 1 iter: 24 18:36:25 -7.50 -4.83 -524.264985 2 1 Converged after 24 iterations. Dipole moment: (-68.449731, -46.491691, -0.124325) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +452.147337 Potential: -603.235907 External: +0.000000 XC: -395.844195 Entropy (-ST): -1.609046 Local: +23.472303 -------------------------- Free energy: -525.069508 Extrapolated: -524.264985 Dipole-layer corrected work functions: 5.681242, 6.058432 eV Fermi level: -5.86984 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.96665 0.48316 0 329 -5.90944 0.39848 0 330 -5.82920 0.26653 0 331 -5.81700 0.24727 1 328 -5.90144 0.38557 1 329 -5.88852 0.36437 1 330 -5.82322 0.25701 1 331 -5.81183 0.23927 Gap: 0.057 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00392 -0.01613 -0.29902 1 O -0.00201 -0.00392 0.50729 2 O -0.44816 0.00095 -0.66131 3 O 0.45003 0.00209 -0.66253 4 O -0.00098 -0.12415 -0.02217 5 O -0.03304 -0.01831 0.55393 6 O 0.02936 0.01018 -0.05405 7 O -0.03062 0.00437 -0.05377 8 O 0.17427 0.15977 -0.02366 9 O -0.03201 0.03605 0.04424 10 O -0.01939 -0.01071 -0.00145 11 O 0.02546 -0.02357 0.00652 12 O 0.25719 -0.04358 0.13753 13 O 0.02114 -0.28090 -0.09638 14 O -0.00606 -0.00515 -0.35025 15 O 0.00059 0.00644 0.46769 16 O -0.45093 -0.00052 -0.66613 17 O 0.44730 -0.00047 -0.66346 18 O 0.00713 0.03805 -0.05693 19 O -0.00513 -0.07372 0.29866 20 O -0.03548 -0.01351 0.00585 21 O 0.03393 -0.01366 -0.00544 22 O -0.20232 0.16710 0.24803 23 O 0.12289 -0.17654 -0.29256 24 O -0.00611 -0.01893 -0.13926 25 O 0.01585 -0.02019 -0.05306 26 O -0.07998 -0.04852 -0.00086 27 O -0.34977 0.12744 0.53235 28 O -0.00537 0.00560 -0.34921 29 O 0.00076 -0.00899 0.44607 30 O -0.44858 -0.00011 -0.66190 31 O 0.45021 -0.00126 -0.66295 32 O 0.00811 0.06491 -0.00093 33 O -0.01135 -0.00449 0.35689 34 O 0.01820 -0.00712 -0.03274 35 O -0.01922 -0.00148 -0.03219 36 O -0.24100 -0.06495 -0.03961 37 O 0.10592 0.04049 -0.27304 38 O -0.03434 0.01342 0.06822 39 O 0.03081 0.01851 0.09077 40 O -0.10193 0.00465 0.12334 41 O 0.05782 0.21564 -0.15114 42 O 0.17416 0.09189 -0.04832 43 O 0.00101 0.00303 1.44259 44 O -0.00057 0.00323 1.42154 45 O -0.00039 -0.00441 1.41948 46 Ru -0.00244 -0.00114 1.61293 47 Ru -0.00224 0.00928 -2.39533 48 Ru 0.00519 0.04104 -0.44558 49 Ru 0.02470 0.02574 -0.28305 50 Ru 0.00903 -0.00087 -0.00390 51 Ru -0.01039 0.02033 0.04858 52 Ru 0.39272 0.03728 0.09511 53 Ru 0.06321 0.08698 0.28466 54 Ru 0.00067 0.00761 1.63655 55 Ru 0.00474 0.00653 -2.35581 56 Ru -0.00096 -0.12752 -0.03308 57 Ru -0.00610 0.01279 -0.31504 58 Ru -0.00335 0.02320 0.07216 59 Ru 0.00986 -0.02225 0.21184 60 Ru 0.00057 -0.00621 1.64082 61 Ru -0.00206 -0.01224 -2.39439 62 Ru -0.00187 0.07867 -0.12999 63 Ru 0.02561 -0.00994 -0.27662 64 Ru -0.00738 -0.04252 0.08244 65 Ru -0.01156 -0.02189 0.20708 66 Ru 0.08192 -0.17539 0.11130 67 O 0.03335 -0.00203 -0.02748 68 O 0.15523 -0.23244 -0.01479 69 Ti -0.23057 -0.21687 0.34898 70 Ti -0.23765 0.34974 0.24893 71 Ti -0.12866 0.02273 -0.01611 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru OORu Ou O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200120 0.002657 20.130828 ( 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 0.007071 -0.031808 23.399216 ( 0.0000, 0.0000, 0.0000) 9 O 3.188680 -0.014252 22.820215 ( 0.0000, 0.0000, 0.0000) 10 O 1.239678 1.541744 21.423563 ( 0.0000, 0.0000, 0.0000) 11 O 5.154008 1.548100 21.431126 ( 0.0000, 0.0000, 0.0000) 12 O 0.011957 0.010856 25.706295 ( 0.0000, 0.0000, 0.0000) 13 O 4.494014 1.588238 24.750213 ( 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 3.197035 3.075917 20.158057 ( 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 0.035588 3.132677 23.391819 ( 0.0000, 0.0000, 0.0000) 23 O 3.178420 3.115194 22.658489 ( 0.0000, 0.0000, 0.0000) 24 O 1.256965 4.655352 21.391912 ( 0.0000, 0.0000, 0.0000) 25 O 5.142414 4.655320 21.403219 ( 0.0000, 0.0000, 0.0000) 26 O 0.131835 3.223651 25.892768 ( 0.0000, 0.0000, 0.0000) 27 O 4.011615 4.647494 24.903771 ( 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 3.197648 6.229195 20.149017 ( 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 0.048116 6.143356 23.431240 ( 0.0000, 0.0000, 0.0000) 37 O 3.185281 6.216775 22.657928 ( 0.0000, 0.0000, 0.0000) 38 O 1.241701 7.758890 21.410962 ( 0.0000, 0.0000, 0.0000) 39 O 5.151310 7.753221 21.420468 ( 0.0000, 0.0000, 0.0000) 40 O 0.114265 6.099464 25.921290 ( 0.0000, 0.0000, 0.0000) 41 O 4.484642 7.717663 24.787452 ( 0.0000, 0.0000, 0.0000) 42 O 1.972863 7.657181 24.789685 ( 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 -0.002324 -0.013228 21.456228 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195115 1.489396 21.393363 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185034 -0.009754 24.830816 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.051167 1.581864 24.683937 ( 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 0.003105 3.100432 21.421571 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195707 4.657383 21.322937 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.005012 6.206106 21.429429 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195653 7.823663 21.374943 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.047277 7.738132 24.721000 ( 0.0000, 0.0000, 0.0000) 67 O 3.187023 0.029158 26.551645 ( 0.0000, 0.0000, 0.0000) 68 O 1.970479 1.657991 24.755133 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.305121 6.414472 24.434258 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.307463 2.884465 24.434296 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.334066 4.670119 24.927893 ( 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 18:38:34 -2.11 +inf -524.662972 2 1 iter: 2 18:39:34 -1.75 -2.27 -557.132587 3 1 iter: 3 18:40:34 -2.08 -1.39 -524.948315 4 1 iter: 4 18:41:34 -2.70 -2.28 -524.438089 3 1 iter: 5 18:42:34 -3.09 -2.65 -524.332214 3 1 iter: 6 18:43:34 -3.59 -2.92 -524.322945 3 1 iter: 7 18:44:34 -4.02 -3.23 -524.313358 3 1 iter: 8 18:45:34 -4.28 -3.35 -524.313408 2 1 iter: 9 18:46:33 -4.30 -3.43 -524.303910 3 1 iter: 10 18:47:33 -4.93 -3.24 -524.308366 2 1 iter: 11 18:48:33 -4.89 -3.63 -524.307573 3 1 iter: 12 18:49:33 -5.00 -3.61 -524.307175 2 1 iter: 13 18:50:32 -5.15 -3.36 -524.305848 3 1 iter: 14 18:51:32 -5.32 -3.65 -524.310606 2 1 iter: 15 18:52:32 -5.93 -3.83 -524.309135 2 1 iter: 16 18:53:31 -5.90 -4.04 -524.309153 2 1 iter: 17 18:54:31 -6.23 -4.19 -524.310323 2 1 iter: 18 18:55:31 -6.27 -3.94 -524.308989 2 1 iter: 19 18:56:31 -6.54 -4.28 -524.308334 2 1 iter: 20 18:57:30 -6.88 -4.38 -524.308911 2 1 iter: 21 18:58:30 -6.73 -4.43 -524.308490 1 1 iter: 22 18:59:30 -7.14 -4.72 -524.308241 2 1 iter: 23 19:00:30 -7.49 -4.50 -524.308703 2 1 Converged after 23 iterations. Dipole moment: (-69.009150, -46.684852, -0.126039) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +450.774546 Potential: -602.131621 External: +0.000000 XC: -395.608056 Entropy (-ST): -1.608744 Local: +23.460799 -------------------------- Free energy: -525.113075 Extrapolated: -524.308703 Dipole-layer corrected work functions: 5.681740, 6.064133 eV Fermi level: -5.87294 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.96957 0.48293 0 329 -5.91250 0.39843 0 330 -5.83291 0.26750 0 331 -5.81932 0.24605 1 328 -5.90496 0.38626 1 329 -5.89126 0.36378 1 330 -5.82824 0.26005 1 331 -5.81444 0.23853 Gap: 0.057 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00388 -0.01472 -0.29876 1 O -0.00195 -0.00279 0.50316 2 O -0.44844 0.00096 -0.66248 3 O 0.45033 0.00199 -0.66367 4 O -0.00660 -0.09590 0.01068 5 O -0.03680 -0.02440 0.55995 6 O 0.02995 0.00791 -0.05505 7 O -0.03176 0.00297 -0.05485 8 O 0.15949 0.11711 0.01841 9 O -0.00307 0.03583 0.00382 10 O -0.01065 0.00337 0.00346 11 O 0.01770 -0.02330 0.00886 12 O 0.27066 -0.06122 0.14349 13 O -0.06094 -0.12831 -0.13506 14 O -0.00607 -0.00413 -0.34929 15 O 0.00030 0.00766 0.46820 16 O -0.45171 -0.00044 -0.66711 17 O 0.44770 -0.00040 -0.66452 18 O 0.01032 0.04227 -0.02340 19 O -0.00419 -0.07729 0.30604 20 O -0.03534 -0.01229 0.00587 21 O 0.03401 -0.01223 -0.00489 22 O -0.20547 0.12693 0.20033 23 O 0.12868 -0.14649 -0.07889 24 O -0.01955 -0.01586 -0.09877 25 O 0.01161 -0.02341 -0.04315 26 O -0.16092 -0.04717 -0.03877 27 O -0.20487 0.09631 0.48072 28 O -0.00546 0.00188 -0.34820 29 O 0.00034 -0.00989 0.44946 30 O -0.44892 -0.00026 -0.66309 31 O 0.45053 -0.00124 -0.66411 32 O 0.00885 0.05005 0.03327 33 O -0.01039 -0.00124 0.37011 34 O 0.02119 -0.00730 -0.03910 35 O -0.02267 -0.00266 -0.03849 36 O -0.24166 -0.03948 -0.00935 37 O 0.10853 0.03105 -0.08851 38 O -0.02911 0.01075 0.07638 39 O 0.03159 0.02347 0.08863 40 O -0.13838 -0.02283 0.10314 41 O -0.01264 0.08009 -0.17281 42 O 0.14565 0.08347 -0.05541 43 O 0.00131 0.00256 1.44411 44 O -0.00081 0.00355 1.42072 45 O -0.00069 -0.00367 1.41946 46 Ru -0.00231 -0.00108 1.61121 47 Ru -0.00241 0.01245 -2.39859 48 Ru 0.00621 0.02906 -0.45963 49 Ru 0.02517 0.02549 -0.27885 50 Ru 0.01487 0.01293 0.00679 51 Ru -0.01170 -0.01616 0.02423 52 Ru 0.34424 0.02689 0.08740 53 Ru 0.03456 0.00496 0.23411 54 Ru 0.00076 0.00809 1.63527 55 Ru 0.00592 0.00498 -2.36028 56 Ru -0.00087 -0.13160 -0.04577 57 Ru -0.00795 0.01851 -0.30605 58 Ru -0.01053 0.00536 0.06707 59 Ru 0.01718 -0.01001 0.14454 60 Ru 0.00065 -0.00689 1.63914 61 Ru -0.00216 -0.01451 -2.39820 62 Ru -0.00133 0.09007 -0.13110 63 Ru 0.02618 -0.01376 -0.26901 64 Ru -0.01800 -0.02628 0.03327 65 Ru -0.01389 -0.00697 0.15777 66 Ru 0.05460 -0.08619 0.08949 67 O 0.04285 0.00483 0.06213 68 O 0.17802 -0.20350 -0.01658 69 Ti -0.19445 -0.16307 0.24860 70 Ti -0.17673 0.29085 0.17657 71 Ti 0.02190 -0.00745 0.07282 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru OORu OOu O Ru O O O Ru O Ru O O Ou Ru O O RuO Ru Ru OO O O O Ru Ru OO OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200042 -0.000644 20.129145 ( 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 0.012618 -0.028142 23.399516 ( 0.0000, 0.0000, 0.0000) 9 O 3.187323 -0.012622 22.825947 ( 0.0000, 0.0000, 0.0000) 10 O 1.238626 1.541527 21.423592 ( 0.0000, 0.0000, 0.0000) 11 O 5.154984 1.547644 21.431788 ( 0.0000, 0.0000, 0.0000) 12 O 0.020559 0.011614 25.708049 ( 0.0000, 0.0000, 0.0000) 13 O 4.498185 1.584403 24.752465 ( 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 3.197110 3.075700 20.156077 ( 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 0.031369 3.140327 23.398735 ( 0.0000, 0.0000, 0.0000) 23 O 3.181008 3.110937 22.649456 ( 0.0000, 0.0000, 0.0000) 24 O 1.257457 4.655106 21.386588 ( 0.0000, 0.0000, 0.0000) 25 O 5.142118 4.654874 21.400745 ( 0.0000, 0.0000, 0.0000) 26 O 0.134509 3.225876 25.897222 ( 0.0000, 0.0000, 0.0000) 27 O 3.983557 4.646745 24.932270 ( 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 3.197873 6.231917 20.148703 ( 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 0.043098 6.136423 23.433050 ( 0.0000, 0.0000, 0.0000) 37 O 3.187852 6.217333 22.655236 ( 0.0000, 0.0000, 0.0000) 38 O 1.240781 7.758433 21.413284 ( 0.0000, 0.0000, 0.0000) 39 O 5.151944 7.752788 21.423849 ( 0.0000, 0.0000, 0.0000) 40 O 0.115215 6.095513 25.921103 ( 0.0000, 0.0000, 0.0000) 41 O 4.489080 7.723156 24.785498 ( 0.0000, 0.0000, 0.0000) 42 O 1.978312 7.657299 24.792197 ( 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 -0.002220 -0.013625 21.456984 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194566 1.487794 21.391789 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196158 -0.008359 24.829640 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.055305 1.585485 24.691384 ( 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 0.003024 3.101342 21.422862 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195885 4.657594 21.324096 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.004859 6.204521 21.432121 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195101 7.823801 21.378208 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.051777 7.735738 24.722645 ( 0.0000, 0.0000, 0.0000) 67 O 3.188748 0.027412 26.549001 ( 0.0000, 0.0000, 0.0000) 68 O 1.975950 1.657823 24.761568 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.302917 6.416331 24.441122 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.305191 2.884058 24.433132 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.351734 4.667289 24.934191 ( 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 19:02:40 -2.13 +inf -524.505733 2 1 iter: 2 19:03:40 -2.06 -2.42 -540.287073 3 1 iter: 3 19:04:39 -2.35 -1.53 -524.507391 4 1 iter: 4 19:05:39 -3.05 -2.57 -524.391480 2 1 iter: 5 19:06:39 -3.42 -2.85 -524.347004 3 1 iter: 6 19:07:39 -3.95 -3.21 -524.350682 3 1 iter: 7 19:08:38 -4.38 -3.35 -524.346531 3 1 iter: 8 19:09:37 -4.48 -3.36 -524.343370 2 1 iter: 9 19:10:37 -4.47 -3.54 -524.338102 3 1 iter: 10 19:11:36 -4.91 -3.36 -524.364141 3 1 iter: 11 19:12:36 -4.84 -3.09 -524.346788 3 1 iter: 12 19:13:36 -4.81 -3.52 -524.341458 2 1 iter: 13 19:14:35 -5.31 -3.74 -524.343109 2 1 iter: 14 19:15:35 -5.84 -3.86 -524.344824 2 1 iter: 15 19:16:35 -6.16 -3.82 -524.342977 2 1 iter: 16 19:17:34 -6.11 -4.04 -524.342004 2 1 iter: 17 19:18:33 -6.05 -4.20 -524.343241 2 1 iter: 18 19:19:33 -6.27 -4.16 -524.341960 2 1 iter: 19 19:20:32 -6.91 -4.24 -524.342460 2 1 iter: 20 19:21:32 -7.02 -4.36 -524.342548 2 1 iter: 21 19:22:31 -6.94 -4.58 -524.342879 2 1 iter: 22 19:23:31 -7.07 -4.37 -524.342307 2 1 iter: 23 19:24:30 -7.62 -4.87 -524.342448 2 1 Converged after 23 iterations. Dipole moment: (-69.523444, -46.875854, -0.126640) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +449.176324 Potential: -600.828674 External: +0.000000 XC: -395.338960 Entropy (-ST): -1.608469 Local: +23.453096 -------------------------- Free energy: -525.146683 Extrapolated: -524.342448 Dipole-layer corrected work functions: 5.681659, 6.065873 eV Fermi level: -5.87377 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.97023 0.48270 0 329 -5.91341 0.39855 0 330 -5.83471 0.26905 0 331 -5.81900 0.24427 1 328 -5.90643 0.38729 1 329 -5.89178 0.36327 1 330 -5.83068 0.26262 1 331 -5.81464 0.23757 Gap: 0.056 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00384 -0.01357 -0.30065 1 O -0.00186 -0.00145 0.49935 2 O -0.44823 0.00068 -0.66161 3 O 0.45013 0.00155 -0.66279 4 O -0.00968 -0.05399 0.04497 5 O -0.04012 -0.03031 0.56796 6 O 0.02983 0.00521 -0.05641 7 O -0.03214 0.00142 -0.05620 8 O 0.13332 0.08262 0.06803 9 O 0.03641 0.02242 -0.03984 10 O 0.00006 0.01730 0.00999 11 O 0.00615 -0.02313 0.01325 12 O 0.24004 -0.07705 0.11785 13 O -0.12328 0.03413 -0.16213 14 O -0.00602 -0.00341 -0.34956 15 O -0.00013 0.00840 0.46769 16 O -0.45214 -0.00042 -0.66611 17 O 0.44770 -0.00038 -0.66362 18 O 0.01232 0.04217 0.01384 19 O -0.00292 -0.08165 0.31434 20 O -0.03599 -0.01069 0.00465 21 O 0.03497 -0.01042 -0.00535 22 O -0.22534 0.10275 0.16539 23 O 0.11339 -0.10097 0.09277 24 O -0.02854 -0.00402 -0.04066 25 O 0.00438 -0.02425 -0.02386 26 O -0.21836 -0.05577 -0.03672 27 O -0.09191 0.08334 0.31855 28 O -0.00546 -0.00114 -0.34895 29 O -0.00020 -0.01011 0.45266 30 O -0.44880 -0.00009 -0.66214 31 O 0.45040 -0.00085 -0.66315 32 O 0.00942 0.02890 0.06536 33 O -0.00917 0.00331 0.38350 34 O 0.02420 -0.00738 -0.04712 35 O -0.02614 -0.00403 -0.04638 36 O -0.25571 0.01443 0.03813 37 O 0.10283 0.01288 0.10794 38 O -0.01829 0.00487 0.07850 39 O 0.02721 0.02896 0.07371 40 O -0.17749 -0.02209 0.09455 41 O -0.04362 -0.04586 -0.18113 42 O 0.10476 0.07679 -0.05672 43 O 0.00163 0.00217 1.44488 44 O -0.00107 0.00334 1.41931 45 O -0.00100 -0.00250 1.41895 46 Ru -0.00217 -0.00089 1.61277 47 Ru -0.00249 0.01483 -2.40094 48 Ru 0.00744 0.01599 -0.47122 49 Ru 0.02535 0.02645 -0.27518 50 Ru 0.01914 0.02240 0.02398 51 Ru -0.01057 -0.05091 0.00494 52 Ru 0.26591 0.01819 0.08011 53 Ru 0.01452 -0.07204 0.16887 54 Ru 0.00081 0.00795 1.63702 55 Ru 0.00720 0.00325 -2.36293 56 Ru -0.00043 -0.13384 -0.05695 57 Ru -0.00996 0.02186 -0.29741 58 Ru -0.01923 -0.00936 0.06100 59 Ru 0.02167 0.00215 0.07938 60 Ru 0.00070 -0.00707 1.64047 61 Ru -0.00221 -0.01601 -2.40085 62 Ru -0.00057 0.10039 -0.12778 63 Ru 0.02647 -0.01650 -0.26267 64 Ru -0.02910 -0.01045 -0.00585 65 Ru -0.01320 0.01194 0.11012 66 Ru 0.02457 -0.00388 0.06501 67 O 0.05409 0.00331 0.13140 68 O 0.19052 -0.17439 -0.02578 69 Ti -0.12263 -0.11445 0.11399 70 Ti -0.09026 0.20495 0.09383 71 Ti 0.08169 0.00363 0.08068 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru OORu OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199790 -0.004322 20.128372 ( 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 0.019600 -0.023520 23.401199 ( 0.0000, 0.0000, 0.0000) 9 O 3.186918 -0.010950 22.830370 ( 0.0000, 0.0000, 0.0000) 10 O 1.237712 1.541649 21.423806 ( 0.0000, 0.0000, 0.0000) 11 O 5.155913 1.546829 21.432627 ( 0.0000, 0.0000, 0.0000) 12 O 0.031851 0.011181 25.711447 ( 0.0000, 0.0000, 0.0000) 13 O 4.500373 1.581612 24.751766 ( 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 3.197377 3.076171 20.154582 ( 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 0.023705 3.148729 23.407583 ( 0.0000, 0.0000, 0.0000) 23 O 3.184982 3.105851 22.642190 ( 0.0000, 0.0000, 0.0000) 24 O 1.257372 4.654916 21.381366 ( 0.0000, 0.0000, 0.0000) 25 O 5.141926 4.654087 21.398171 ( 0.0000, 0.0000, 0.0000) 26 O 0.133300 3.226417 25.900944 ( 0.0000, 0.0000, 0.0000) 27 O 3.957097 4.647507 24.962258 ( 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 3.198232 6.234783 20.149498 ( 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 0.034261 6.130740 23.435495 ( 0.0000, 0.0000, 0.0000) 37 O 3.191742 6.217967 22.654195 ( 0.0000, 0.0000, 0.0000) 38 O 1.239711 7.758050 21.416631 ( 0.0000, 0.0000, 0.0000) 39 O 5.152936 7.752884 21.427965 ( 0.0000, 0.0000, 0.0000) 40 O 0.113036 6.092053 25.922769 ( 0.0000, 0.0000, 0.0000) 41 O 4.492721 7.727348 24.780794 ( 0.0000, 0.0000, 0.0000) 42 O 1.984693 7.658914 24.793594 ( 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 -0.001817 -0.013662 21.458131 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193929 1.485663 21.390581 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209793 -0.006751 24.830119 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.059400 1.587823 24.700686 ( 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 0.002595 3.102109 21.425093 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196396 4.657786 21.326627 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.004219 6.202901 21.434588 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.194416 7.823977 21.383202 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.056182 7.733085 24.725064 ( 0.0000, 0.0000, 0.0000) 67 O 3.191286 0.025808 26.548437 ( 0.0000, 0.0000, 0.0000) 68 O 1.983739 1.654510 24.767016 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.299603 6.416018 24.449334 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.302292 2.886809 24.434139 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.367246 4.665100 24.940325 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:26:40 -2.08 +inf -524.565173 3 1 iter: 2 19:27:40 -1.97 -2.38 -544.255336 3 1 iter: 3 19:28:40 -2.23 -1.49 -524.555068 4 1 iter: 4 19:29:39 -2.95 -2.59 -524.436517 3 1 iter: 5 19:30:39 -3.38 -2.79 -524.388642 3 1 iter: 6 19:31:39 -3.86 -3.19 -524.378956 3 1 iter: 7 19:32:38 -4.28 -3.30 -524.375846 2 1 iter: 8 19:33:38 -4.54 -3.40 -524.376102 2 1 iter: 9 19:34:37 -4.43 -3.46 -524.366914 3 1 iter: 10 19:35:37 -5.00 -3.30 -524.370754 2 1 iter: 11 19:36:37 -4.96 -3.68 -524.370321 2 1 iter: 12 19:37:36 -5.17 -3.36 -524.369470 3 1 iter: 13 19:38:36 -5.40 -3.75 -524.369441 2 1 iter: 14 19:39:36 -5.48 -3.75 -524.373440 2 1 iter: 15 19:40:36 -6.17 -3.89 -524.371867 2 1 iter: 16 19:41:37 -6.11 -4.16 -524.371869 2 1 iter: 17 19:42:36 -6.23 -4.29 -524.372476 2 1 iter: 18 19:43:36 -6.55 -4.22 -524.371909 2 1 iter: 19 19:44:36 -6.81 -4.26 -524.371534 2 1 iter: 20 19:45:36 -6.97 -4.27 -524.372010 2 1 iter: 21 19:46:35 -6.73 -4.54 -524.371833 2 1 iter: 22 19:47:35 -7.37 -4.64 -524.371484 2 1 iter: 23 19:48:34 -7.85 -4.72 -524.371773 2 1 Converged after 23 iterations. Dipole moment: (-69.778497, -47.072074, -0.125938) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +447.339674 Potential: -599.338010 External: +0.000000 XC: -395.024750 Entropy (-ST): -1.609660 Local: +23.456143 -------------------------- Free energy: -525.176602 Extrapolated: -524.371773 Dipole-layer corrected work functions: 5.681922, 6.064006 eV Fermi level: -5.87296 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.96939 0.48265 0 329 -5.91251 0.39840 0 330 -5.83537 0.27140 0 331 -5.81696 0.24236 1 328 -5.90664 0.38893 1 329 -5.89076 0.36291 1 330 -5.83114 0.26462 1 331 -5.81331 0.23675 Gap: 0.054 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00369 -0.01214 -0.30189 1 O -0.00176 0.00041 0.49831 2 O -0.44772 0.00041 -0.66240 3 O 0.44962 0.00108 -0.66357 4 O -0.00982 -0.01510 0.05886 5 O -0.04260 -0.03637 0.57859 6 O 0.02932 0.00235 -0.05588 7 O -0.03204 0.00024 -0.05563 8 O 0.12968 0.06667 0.09092 9 O 0.07179 0.00560 -0.07288 10 O 0.00876 0.02778 0.01982 11 O -0.00201 -0.02400 0.01997 12 O 0.21417 -0.09793 0.10478 13 O -0.11322 0.14714 -0.15433 14 O -0.00591 -0.00285 -0.34904 15 O -0.00076 0.00922 0.46780 16 O -0.45232 -0.00031 -0.66668 17 O 0.44738 -0.00026 -0.66438 18 O 0.01277 0.02748 0.04228 19 O -0.00104 -0.08674 0.32918 20 O -0.03697 -0.00838 0.00409 21 O 0.03636 -0.00800 -0.00463 22 O -0.23390 0.11099 0.15875 23 O 0.09371 -0.07668 0.21585 24 O -0.02257 0.01036 0.02059 25 O -0.00343 -0.02255 -0.00452 26 O -0.21896 -0.05053 -0.00737 27 O -0.00875 0.06244 0.26493 28 O -0.00532 -0.00440 -0.34892 29 O -0.00086 -0.01024 0.45793 30 O -0.44835 -0.00008 -0.66291 31 O 0.44995 -0.00058 -0.66391 32 O 0.01025 0.01694 0.09281 33 O -0.00748 0.00850 0.39334 34 O 0.02683 -0.00775 -0.05391 35 O -0.02916 -0.00633 -0.05295 36 O -0.24886 0.03951 0.09897 37 O 0.08284 -0.01303 0.25413 38 O -0.00166 -0.00805 0.08329 39 O 0.02046 0.03245 0.06376 40 O -0.17922 -0.01965 0.09565 41 O -0.02333 -0.12436 -0.16225 42 O 0.06824 0.03853 -0.05722 43 O 0.00180 0.00141 1.44708 44 O -0.00133 0.00350 1.41976 45 O -0.00131 -0.00134 1.42031 46 Ru -0.00199 -0.00081 1.61105 47 Ru -0.00250 0.01693 -2.40245 48 Ru 0.00893 0.00006 -0.47039 49 Ru 0.02514 0.02866 -0.26766 50 Ru 0.02207 0.02833 0.04827 51 Ru -0.00571 -0.06003 -0.00216 52 Ru 0.12958 -0.00055 0.06123 53 Ru 0.00460 -0.13316 0.07958 54 Ru 0.00090 0.00806 1.63539 55 Ru 0.00862 0.00130 -2.36505 56 Ru 0.00054 -0.13337 -0.05833 57 Ru -0.01234 0.02300 -0.28468 58 Ru -0.03032 -0.01965 0.04067 59 Ru 0.02090 0.01112 -0.00064 60 Ru 0.00077 -0.00739 1.63828 61 Ru -0.00218 -0.01732 -2.40321 62 Ru 0.00058 0.11053 -0.10909 63 Ru 0.02624 -0.01868 -0.25351 64 Ru -0.04041 0.01211 -0.04458 65 Ru -0.00691 0.02491 0.04466 66 Ru -0.00497 0.07845 0.03096 67 O 0.06173 -0.00264 0.17781 68 O 0.11953 -0.08744 -0.04876 69 Ti -0.03590 -0.04040 -0.03713 70 Ti -0.01903 0.08007 0.01849 71 Ti 0.12711 0.00801 0.04690 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199415 -0.007919 20.128305 ( 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 0.028027 -0.018042 23.404047 ( 0.0000, 0.0000, 0.0000) 9 O 3.187711 -0.009479 22.833345 ( 0.0000, 0.0000, 0.0000) 10 O 1.236999 1.542145 21.424326 ( 0.0000, 0.0000, 0.0000) 11 O 5.156745 1.545671 21.433716 ( 0.0000, 0.0000, 0.0000) 12 O 0.045232 0.009440 25.716307 ( 0.0000, 0.0000, 0.0000) 13 O 4.501790 1.580340 24.748934 ( 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 3.197800 3.076918 20.153727 ( 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 0.013057 3.158183 23.418336 ( 0.0000, 0.0000, 0.0000) 23 O 3.189880 3.100102 22.637187 ( 0.0000, 0.0000, 0.0000) 24 O 1.256999 4.654970 21.376974 ( 0.0000, 0.0000, 0.0000) 25 O 5.141743 4.653050 21.395727 ( 0.0000, 0.0000, 0.0000) 26 O 0.129237 3.225590 25.904575 ( 0.0000, 0.0000, 0.0000) 27 O 3.932884 4.649286 24.994047 ( 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 3.198719 6.237737 20.151516 ( 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 0.022404 6.126185 23.439291 ( 0.0000, 0.0000, 0.0000) 37 O 3.196392 6.218298 22.655446 ( 0.0000, 0.0000, 0.0000) 38 O 1.238767 7.757513 21.420946 ( 0.0000, 0.0000, 0.0000) 39 O 5.154142 7.753468 21.432648 ( 0.0000, 0.0000, 0.0000) 40 O 0.108497 6.089138 25.926235 ( 0.0000, 0.0000, 0.0000) 41 O 4.496510 7.730119 24.774188 ( 0.0000, 0.0000, 0.0000) 42 O 1.991478 7.661112 24.793985 ( 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 -0.001133 -0.013364 21.459961 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193317 1.483331 21.389815 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.223373 -0.005278 24.831795 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.063452 1.588603 24.710354 ( 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 0.001710 3.102703 21.427780 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197128 4.658004 21.329395 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.003026 6.201578 21.436457 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.193755 7.824212 21.388855 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.060155 7.730996 24.727675 ( 0.0000, 0.0000, 0.0000) 67 O 3.194581 0.024229 26.549898 ( 0.0000, 0.0000, 0.0000) 68 O 1.991739 1.650006 24.771123 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.296403 6.414792 24.456977 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.299403 2.890659 24.436492 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.380415 4.663452 24.945391 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:50:44 -2.07 +inf -524.589645 3 1 iter: 2 19:51:43 -1.95 -2.37 -545.111250 3 1 iter: 3 19:52:43 -2.21 -1.48 -524.574958 4 1 iter: 4 19:53:43 -2.94 -2.57 -524.453648 3 1 iter: 5 19:54:42 -3.37 -2.80 -524.405577 2 1 iter: 6 19:55:42 -3.86 -3.23 -524.397962 3 1 iter: 7 19:56:42 -4.27 -3.28 -524.394969 2 1 iter: 8 19:57:41 -4.54 -3.40 -524.395768 2 1 iter: 9 19:58:41 -4.44 -3.44 -524.386100 2 1 iter: 10 19:59:41 -4.95 -3.31 -524.389431 2 1 iter: 11 20:00:40 -5.01 -3.70 -524.389627 2 1 iter: 12 20:01:40 -5.15 -3.39 -524.389367 3 1 iter: 13 20:02:40 -5.44 -3.77 -524.388573 2 1 iter: 14 20:03:40 -5.63 -3.74 -524.392022 2 1 iter: 15 20:04:40 -6.26 -3.98 -524.390947 2 1 iter: 16 20:05:39 -6.14 -4.17 -524.391089 2 1 iter: 17 20:06:39 -6.32 -4.31 -524.391554 2 1 iter: 18 20:07:39 -6.59 -4.27 -524.391226 2 1 iter: 19 20:08:39 -6.72 -4.17 -524.390691 2 1 iter: 20 20:09:39 -6.98 -4.32 -524.391220 2 1 iter: 21 20:10:39 -6.74 -4.51 -524.391091 2 1 iter: 22 20:11:39 -7.17 -4.54 -524.390617 2 1 iter: 23 20:12:39 -7.52 -4.61 -524.391078 2 1 Converged after 23 iterations. Dipole moment: (-69.704357, -47.236603, -0.127294) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +445.334425 Potential: -597.723561 External: +0.000000 XC: -394.671623 Entropy (-ST): -1.611749 Local: +23.475556 -------------------------- Free energy: -525.196952 Extrapolated: -524.391078 Dipole-layer corrected work functions: 5.681877, 6.068075 eV Fermi level: -5.87498 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.97148 0.48276 0 329 -5.91436 0.39814 0 330 -5.83870 0.27352 0 331 -5.81770 0.24040 1 328 -5.91013 0.39132 1 329 -5.89253 0.36251 1 330 -5.83365 0.26542 1 331 -5.81483 0.23601 Gap: 0.053 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00355 -0.01093 -0.30363 1 O -0.00166 0.00250 0.49947 2 O -0.44750 0.00027 -0.66214 3 O 0.44940 0.00072 -0.66328 4 O -0.00945 0.01970 0.06950 5 O -0.04437 -0.04249 0.59270 6 O 0.02804 -0.00056 -0.05431 7 O -0.03105 -0.00069 -0.05397 8 O 0.12593 0.04942 0.08387 9 O 0.10068 -0.00622 -0.09856 10 O 0.01708 0.03799 0.03291 11 O -0.00933 -0.02148 0.02558 12 O 0.16248 -0.11096 0.11795 13 O -0.06387 0.23131 -0.12726 14 O -0.00576 -0.00244 -0.34878 15 O -0.00149 0.00988 0.46822 16 O -0.45286 -0.00024 -0.66622 17 O 0.44736 -0.00015 -0.66415 18 O 0.01047 0.01128 0.06278 19 O 0.00142 -0.09313 0.34616 20 O -0.03895 -0.00548 0.00362 21 O 0.03893 -0.00498 -0.00344 22 O -0.15356 0.06665 0.08986 23 O 0.05912 -0.01960 0.34794 24 O -0.01440 0.01701 0.07867 25 O -0.01160 -0.01554 0.01861 26 O -0.21183 -0.03550 0.01623 27 O 0.05081 0.00316 0.19897 28 O -0.00505 -0.00724 -0.34938 29 O -0.00159 -0.01012 0.46386 30 O -0.44823 -0.00017 -0.66255 31 O 0.44981 -0.00041 -0.66357 32 O 0.00853 0.00139 0.10748 33 O -0.00549 0.01573 0.40366 34 O 0.02901 -0.00832 -0.05989 35 O -0.03160 -0.00926 -0.05859 36 O -0.16908 0.05853 0.08826 37 O 0.04482 -0.04845 0.34473 38 O 0.01014 -0.02609 0.08822 39 O 0.02303 0.03762 0.06282 40 O -0.18150 0.00023 0.09578 41 O -0.00487 -0.18151 -0.13236 42 O 0.00681 0.02220 -0.06302 43 O 0.00187 0.00061 1.44853 44 O -0.00158 0.00397 1.41974 45 O -0.00156 -0.00048 1.42120 46 Ru -0.00179 -0.00057 1.61058 47 Ru -0.00240 0.01858 -2.40215 48 Ru 0.01049 -0.01590 -0.46496 49 Ru 0.02469 0.03096 -0.25815 50 Ru 0.02490 0.02952 0.06703 51 Ru 0.00259 -0.05874 -0.00322 52 Ru -0.00704 -0.02372 0.05473 53 Ru -0.00722 -0.15267 0.00657 54 Ru 0.00102 0.00823 1.63502 55 Ru 0.01003 -0.00091 -2.36514 56 Ru 0.00178 -0.13108 -0.05584 57 Ru -0.01504 0.02138 -0.27239 58 Ru -0.03577 -0.02056 0.02885 59 Ru 0.01371 0.01068 -0.05774 60 Ru 0.00085 -0.00794 1.63733 61 Ru -0.00203 -0.01805 -2.40337 62 Ru 0.00183 0.11872 -0.08271 63 Ru 0.02559 -0.01836 -0.24365 64 Ru -0.04406 0.02779 -0.06237 65 Ru 0.00367 0.03555 -0.01234 66 Ru -0.01606 0.12591 0.01274 67 O 0.07002 -0.01009 0.19026 68 O 0.02576 0.03515 -0.05681 69 Ti 0.06890 0.02744 -0.17408 70 Ti 0.04811 -0.02013 -0.04718 71 Ti 0.18523 0.00793 0.02453 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198919 -0.010440 20.129631 ( 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 0.036827 -0.012543 23.407607 ( 0.0000, 0.0000, 0.0000) 9 O 3.190419 -0.008667 22.832806 ( 0.0000, 0.0000, 0.0000) 10 O 1.236874 1.543223 21.425367 ( 0.0000, 0.0000, 0.0000) 11 O 5.157169 1.544276 21.434943 ( 0.0000, 0.0000, 0.0000) 12 O 0.058246 0.005785 25.723234 ( 0.0000, 0.0000, 0.0000) 13 O 4.501931 1.581887 24.743164 ( 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 3.198340 3.077991 20.154198 ( 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 0.001858 3.165647 23.428130 ( 0.0000, 0.0000, 0.0000) 23 O 3.194857 3.095481 22.638653 ( 0.0000, 0.0000, 0.0000) 24 O 1.256216 4.655267 21.375363 ( 0.0000, 0.0000, 0.0000) 25 O 5.141618 4.651948 21.394347 ( 0.0000, 0.0000, 0.0000) 26 O 0.120884 3.222720 25.906760 ( 0.0000, 0.0000, 0.0000) 27 O 3.919491 4.651605 25.019745 ( 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 3.199253 6.239904 20.155045 ( 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 0.009853 6.124983 23.442842 ( 0.0000, 0.0000, 0.0000) 37 O 3.200795 6.217729 22.659851 ( 0.0000, 0.0000, 0.0000) 38 O 1.238199 7.756728 21.425912 ( 0.0000, 0.0000, 0.0000) 39 O 5.155651 7.754878 21.437323 ( 0.0000, 0.0000, 0.0000) 40 O 0.100591 6.088432 25.932097 ( 0.0000, 0.0000, 0.0000) 41 O 4.499193 7.729641 24.765989 ( 0.0000, 0.0000, 0.0000) 42 O 1.996545 7.664311 24.792156 ( 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 -0.000098 -0.012584 21.462437 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193003 1.481390 21.390185 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.233188 -0.004606 24.835492 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.066123 1.586908 24.718366 ( 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 0.000342 3.102960 21.430773 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197936 4.658009 21.332284 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.001288 6.201058 21.437043 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.193419 7.824542 21.394254 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.062581 7.730017 24.730328 ( 0.0000, 0.0000, 0.0000) 67 O 3.198394 0.023146 26.554311 ( 0.0000, 0.0000, 0.0000) 68 O 1.997562 1.645334 24.771798 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.294651 6.412041 24.461527 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.297220 2.896172 24.440805 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.384674 4.663196 24.947469 ( 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 20:14:50 -2.23 +inf -524.775259 3 1 iter: 2 20:15:50 -1.72 -2.26 -561.500502 3 1 iter: 3 20:16:50 -1.98 -1.37 -524.982741 4 1 iter: 4 20:17:49 -2.63 -2.34 -524.528836 3 1 iter: 5 20:18:49 -3.06 -2.68 -524.423459 3 1 iter: 6 20:19:49 -3.57 -3.16 -524.413912 3 1 iter: 7 20:20:49 -3.96 -3.21 -524.406557 2 1 iter: 8 20:21:49 -4.46 -3.44 -524.417657 2 1 iter: 9 20:22:49 -4.45 -3.23 -524.401395 2 1 iter: 10 20:23:49 -4.79 -3.44 -524.406095 2 1 iter: 11 20:24:48 -4.90 -3.65 -524.401295 2 1 iter: 12 20:25:48 -5.18 -3.54 -524.402303 2 1 iter: 13 20:26:48 -5.64 -3.86 -524.403316 2 1 iter: 14 20:27:48 -5.86 -3.84 -524.404800 2 1 iter: 15 20:28:48 -6.12 -3.97 -524.403763 2 1 iter: 16 20:29:48 -6.30 -4.17 -524.404709 2 1 iter: 17 20:30:48 -6.60 -4.32 -524.405111 2 1 iter: 18 20:31:48 -6.51 -4.20 -524.402450 2 1 iter: 19 20:32:47 -6.70 -3.96 -524.404026 2 1 iter: 20 20:33:47 -6.85 -4.48 -524.403818 2 1 iter: 21 20:34:47 -7.12 -4.61 -524.404392 2 1 iter: 22 20:35:46 -7.52 -4.85 -524.404037 2 1 Converged after 22 iterations. Dipole moment: (-69.190682, -47.292186, -0.129231) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +443.516336 Potential: -596.269328 External: +0.000000 XC: -394.347359 Entropy (-ST): -1.616388 Local: +23.504508 -------------------------- Free energy: -525.212231 Extrapolated: -524.404037 Dipole-layer corrected work functions: 5.682431, 6.074505 eV Fermi level: -5.87847 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.97455 0.48219 0 329 -5.91732 0.39728 0 330 -5.84336 0.27541 0 331 -5.82044 0.23925 1 328 -5.91500 0.39355 1 329 -5.89577 0.36210 1 330 -5.83682 0.26490 1 331 -5.81833 0.23602 Gap: 0.052 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00371 -0.01004 -0.30450 1 O -0.00151 0.00429 0.50464 2 O -0.44801 0.00031 -0.66259 3 O 0.44995 0.00059 -0.66370 4 O -0.00956 0.03604 0.06273 5 O -0.04431 -0.04716 0.61222 6 O 0.02582 -0.00261 -0.05193 7 O -0.02892 -0.00086 -0.05156 8 O 0.05733 -0.02678 0.07293 9 O 0.10683 -0.00454 -0.07477 10 O 0.02333 0.04387 0.04321 11 O -0.01536 -0.00887 0.02546 12 O 0.05004 -0.09672 0.06334 13 O 0.01599 0.24590 -0.06846 14 O -0.00563 -0.00245 -0.34788 15 O -0.00220 0.01007 0.46971 16 O -0.45396 -0.00021 -0.66657 17 O 0.44799 -0.00007 -0.66472 18 O 0.00400 -0.01070 0.06755 19 O 0.00327 -0.09803 0.36686 20 O -0.04178 -0.00231 0.00309 21 O 0.04245 -0.00179 -0.00237 22 O -0.09391 0.03565 0.00680 23 O 0.02592 0.04438 0.39286 24 O -0.00282 0.01343 0.12332 25 O -0.02147 -0.00114 0.03946 26 O -0.16536 0.00697 0.04490 27 O 0.09889 -0.04770 0.07063 28 O -0.00472 -0.00865 -0.34935 29 O -0.00224 -0.00954 0.46927 30 O -0.44879 -0.00039 -0.66292 31 O 0.45038 -0.00045 -0.66396 32 O 0.00279 -0.02383 0.08733 33 O -0.00426 0.02350 0.41161 34 O 0.02985 -0.00931 -0.06294 35 O -0.03238 -0.01258 -0.06141 36 O -0.10876 0.05403 0.05915 37 O 0.00385 -0.08386 0.31491 38 O 0.00930 -0.03272 0.07411 39 O 0.01486 0.03416 0.04983 40 O -0.16754 0.03989 0.04951 41 O 0.01764 -0.17783 -0.08474 42 O -0.05146 0.00402 -0.06046 43 O 0.00169 -0.00009 1.44507 44 O -0.00173 0.00472 1.41599 45 O -0.00170 -0.00027 1.41812 46 Ru -0.00163 -0.00020 1.61157 47 Ru -0.00223 0.01910 -2.40425 48 Ru 0.01158 -0.02734 -0.45054 49 Ru 0.02431 0.03306 -0.24836 50 Ru 0.03022 0.02638 0.07307 51 Ru 0.01246 -0.03262 0.00695 52 Ru -0.10349 -0.03482 0.03169 53 Ru -0.01324 -0.13270 -0.04155 54 Ru 0.00112 0.00842 1.63582 55 Ru 0.01104 -0.00287 -2.36694 56 Ru 0.00314 -0.12624 -0.04551 57 Ru -0.01689 0.01587 -0.26385 58 Ru -0.02710 -0.01528 0.02354 59 Ru -0.00246 0.00078 -0.06692 60 Ru 0.00089 -0.00862 1.63772 61 Ru -0.00174 -0.01777 -2.40534 62 Ru 0.00294 0.12130 -0.04777 63 Ru 0.02471 -0.01497 -0.23556 64 Ru -0.03175 0.03069 -0.05319 65 Ru 0.01659 0.03038 -0.04053 66 Ru -0.00130 0.13212 0.00564 67 O 0.07743 -0.02093 0.14888 68 O -0.02572 0.13760 -0.03379 69 Ti 0.13862 0.07775 -0.21038 70 Ti 0.09878 -0.09434 -0.07258 71 Ti 0.13877 0.00364 0.05399 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru OORu OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198397 -0.010931 20.132165 ( 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 0.042237 -0.010071 23.411085 ( 0.0000, 0.0000, 0.0000) 9 O 3.194626 -0.008700 22.828812 ( 0.0000, 0.0000, 0.0000) 10 O 1.237569 1.544778 21.426849 ( 0.0000, 0.0000, 0.0000) 11 O 5.156909 1.543213 21.435956 ( 0.0000, 0.0000, 0.0000) 12 O 0.065557 0.001104 25.729357 ( 0.0000, 0.0000, 0.0000) 13 O 4.501208 1.586391 24.736189 ( 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 3.198781 3.078894 20.156158 ( 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 -0.006915 3.168647 23.433189 ( 0.0000, 0.0000, 0.0000) 23 O 3.198346 3.094160 22.647871 ( 0.0000, 0.0000, 0.0000) 24 O 1.255280 4.655651 21.378015 ( 0.0000, 0.0000, 0.0000) 25 O 5.141449 4.651275 21.394866 ( 0.0000, 0.0000, 0.0000) 26 O 0.110234 3.219008 25.906873 ( 0.0000, 0.0000, 0.0000) 27 O 3.923554 4.653568 25.028846 ( 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 3.199603 6.240112 20.159004 ( 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 -0.000030 6.127965 23.444905 ( 0.0000, 0.0000, 0.0000) 37 O 3.203333 6.215824 22.666188 ( 0.0000, 0.0000, 0.0000) 38 O 1.238109 7.755925 21.430004 ( 0.0000, 0.0000, 0.0000) 39 O 5.156891 7.756797 21.440446 ( 0.0000, 0.0000, 0.0000) 40 O 0.090901 6.091065 25.938181 ( 0.0000, 0.0000, 0.0000) 41 O 4.499873 7.725591 24.758653 ( 0.0000, 0.0000, 0.0000) 42 O 1.997617 7.667522 24.788206 ( 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 0.001193 -0.011444 21.465011 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193240 1.480802 21.391955 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.235274 -0.005095 24.840107 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.066295 1.582835 24.721824 ( 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 -0.001028 3.102751 21.433306 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198380 4.657613 21.334684 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000388 6.201613 21.436084 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.193711 7.824784 21.397687 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.062799 7.730760 24.732315 ( 0.0000, 0.0000, 0.0000) 67 O 3.201904 0.022829 26.560543 ( 0.0000, 0.0000, 0.0000) 68 O 1.999371 1.642615 24.768627 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.295409 6.408672 24.461341 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.296898 2.901532 24.446087 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.378110 4.664580 24.946537 ( 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 20:37:56 -2.45 +inf -524.465669 3 1 iter: 2 20:38:56 -2.84 -2.79 -526.748115 3 1 iter: 3 20:39:56 -3.31 -1.89 -524.501093 3 1 iter: 4 20:40:56 -3.60 -2.57 -524.414807 3 1 iter: 5 20:41:56 -4.15 -3.01 -524.416910 3 1 iter: 6 20:42:56 -4.38 -3.25 -524.420223 2 1 iter: 7 20:43:56 -4.88 -3.41 -524.420535 2 1 iter: 8 20:44:56 -4.95 -3.55 -524.424516 2 1 iter: 9 20:45:56 -4.87 -3.39 -524.419864 2 1 iter: 10 20:46:56 -5.12 -3.86 -524.418868 2 1 iter: 11 20:47:56 -5.42 -3.92 -524.419599 2 1 iter: 12 20:48:56 -5.68 -4.02 -524.418828 2 1 iter: 13 20:49:56 -6.09 -4.02 -524.418310 2 1 iter: 14 20:50:56 -6.41 -4.16 -524.420316 2 1 iter: 15 20:51:56 -6.65 -4.00 -524.417992 2 1 iter: 16 20:52:56 -6.54 -4.02 -524.419445 2 1 iter: 17 20:53:56 -6.58 -4.25 -524.418685 2 1 iter: 18 20:54:56 -6.74 -4.47 -524.419554 2 1 iter: 19 20:55:56 -7.20 -4.40 -524.419162 2 1 iter: 20 20:56:56 -7.17 -4.45 -524.419073 2 1 iter: 21 20:57:56 -7.84 -4.88 -524.419116 2 1 Converged after 21 iterations. Dipole moment: (-68.233219, -47.099941, -0.131789) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +442.806002 Potential: -595.731264 External: +0.000000 XC: -394.206045 Entropy (-ST): -1.619663 Local: +23.522022 -------------------------- Free energy: -525.228947 Extrapolated: -524.419116 Dipole-layer corrected work functions: 5.681876, 6.081713 eV Fermi level: -5.88179 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.97817 0.48259 0 329 -5.92026 0.39667 0 330 -5.84656 0.27520 0 331 -5.82389 0.23944 1 328 -5.91961 0.39561 1 329 -5.89924 0.36233 1 330 -5.83834 0.26203 1 331 -5.82251 0.23733 Gap: 0.052 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00378 -0.01013 -0.30671 1 O -0.00143 0.00484 0.51104 2 O -0.44779 0.00033 -0.66108 3 O 0.44972 0.00052 -0.66213 4 O -0.01127 0.03093 0.03925 5 O -0.04068 -0.04740 0.62619 6 O 0.02359 -0.00303 -0.04894 7 O -0.02658 -0.00015 -0.04851 8 O 0.02840 -0.05815 0.07881 9 O 0.08592 0.01272 -0.02025 10 O 0.02206 0.04084 0.05271 11 O -0.00822 0.00147 0.02617 12 O 0.02344 -0.07433 0.05502 13 O 0.07763 0.12655 0.01218 14 O -0.00554 -0.00292 -0.34881 15 O -0.00261 0.00955 0.46972 16 O -0.45395 -0.00006 -0.66509 17 O 0.44779 0.00011 -0.66348 18 O -0.00391 -0.02304 0.04993 19 O 0.00450 -0.09935 0.38173 20 O -0.04441 -0.00045 0.00342 21 O 0.04550 -0.00008 -0.00037 22 O -0.06451 0.02705 -0.02597 23 O 0.00910 0.09916 0.28963 24 O 0.00005 0.00558 0.13204 25 O -0.02843 0.00743 0.03924 26 O -0.10619 -0.02111 0.08471 27 O 0.07127 -0.02487 0.08858 28 O -0.00440 -0.00761 -0.35121 29 O -0.00254 -0.00834 0.47138 30 O -0.44857 -0.00062 -0.66133 31 O 0.45014 -0.00064 -0.66233 32 O -0.00370 -0.03716 0.04722 33 O -0.00367 0.02879 0.41301 34 O 0.02813 -0.01037 -0.06032 35 O -0.03035 -0.01488 -0.05885 36 O -0.07562 0.03361 0.04469 37 O 0.00181 -0.09186 0.18124 38 O 0.00409 -0.02512 0.06630 39 O 0.00426 0.01960 0.03782 40 O -0.11983 0.06370 -0.00681 41 O 0.03901 -0.09024 -0.03424 42 O -0.04327 -0.02475 -0.03845 43 O 0.00120 -0.00072 1.44544 44 O -0.00173 0.00556 1.41761 45 O -0.00169 -0.00040 1.41965 46 Ru -0.00158 -0.00024 1.61298 47 Ru -0.00182 0.01746 -2.39982 48 Ru 0.01132 -0.03035 -0.42657 49 Ru 0.02388 0.03398 -0.23946 50 Ru 0.02664 0.01574 0.06217 51 Ru 0.02211 0.01107 0.03207 52 Ru -0.12866 -0.01762 0.00005 53 Ru -0.00946 -0.05923 -0.05236 54 Ru 0.00115 0.00844 1.63698 55 Ru 0.01132 -0.00344 -2.36184 56 Ru 0.00442 -0.12047 -0.02561 57 Ru -0.01763 0.00756 -0.25981 58 Ru -0.01322 -0.00060 0.01845 59 Ru -0.01630 -0.01333 -0.04030 60 Ru 0.00090 -0.00866 1.63879 61 Ru -0.00125 -0.01617 -2.40092 62 Ru 0.00380 0.11682 -0.01422 63 Ru 0.02363 -0.00909 -0.23066 64 Ru -0.01249 0.02025 -0.01531 65 Ru 0.02534 0.00872 -0.04008 66 Ru 0.01458 0.08114 0.00788 67 O 0.08332 -0.02336 0.05780 68 O -0.05388 0.15205 -0.00223 69 Ti 0.12578 0.10025 -0.10291 70 Ti 0.11146 -0.11809 -0.03537 71 Ti 0.01450 -0.00325 0.09132 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru OORu Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197391 -0.011643 20.135891 ( 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 0.051194 -0.007289 23.417793 ( 0.0000, 0.0000, 0.0000) 9 O 3.201798 -0.008022 22.824493 ( 0.0000, 0.0000, 0.0000) 10 O 1.238759 1.547695 21.430088 ( 0.0000, 0.0000, 0.0000) 11 O 5.156656 1.541748 21.438045 ( 0.0000, 0.0000, 0.0000) 12 O 0.077748 -0.006464 25.739338 ( 0.0000, 0.0000, 0.0000) 13 O 4.503379 1.592923 24.727941 ( 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 3.199250 3.079519 20.159312 ( 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 -0.021172 3.174802 23.440858 ( 0.0000, 0.0000, 0.0000) 23 O 3.203683 3.094171 22.663180 ( 0.0000, 0.0000, 0.0000) 24 O 1.254032 4.656219 21.383468 ( 0.0000, 0.0000, 0.0000) 25 O 5.140532 4.650470 21.395871 ( 0.0000, 0.0000, 0.0000) 26 O 0.094186 3.213122 25.910045 ( 0.0000, 0.0000, 0.0000) 27 O 3.924940 4.656054 25.049083 ( 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 3.199997 6.240073 20.165002 ( 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 -0.016137 6.131373 23.449042 ( 0.0000, 0.0000, 0.0000) 37 O 3.207451 6.211365 22.676519 ( 0.0000, 0.0000, 0.0000) 38 O 1.237856 7.754288 21.437445 ( 0.0000, 0.0000, 0.0000) 39 O 5.158712 7.759627 21.446056 ( 0.0000, 0.0000, 0.0000) 40 O 0.075658 6.095591 25.946081 ( 0.0000, 0.0000, 0.0000) 41 O 4.502951 7.720299 24.747855 ( 0.0000, 0.0000, 0.0000) 42 O 1.999468 7.671294 24.782659 ( 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 0.003497 -0.009739 21.469904 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194020 1.480422 21.395105 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237392 -0.005618 24.846032 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.067230 1.577475 24.726957 ( 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 -0.003096 3.102806 21.437427 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198568 4.656665 21.337838 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.002820 6.202371 21.435402 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.194613 7.825038 21.402419 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.064371 7.732256 24.735573 ( 0.0000, 0.0000, 0.0000) 67 O 3.208915 0.021556 26.568869 ( 0.0000, 0.0000, 0.0000) 68 O 2.001579 1.641716 24.765743 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.298298 6.406336 24.461811 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.298275 2.906595 24.453334 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.373619 4.665897 24.948353 ( 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 21:00:06 -2.13 +inf -524.572143 3 1 iter: 2 21:01:06 -2.03 -2.44 -540.334051 3 1 iter: 3 21:02:06 -2.20 -1.54 -524.619651 2 1 iter: 4 21:03:06 -3.02 -2.44 -524.538665 3 1 iter: 5 21:04:06 -3.69 -2.61 -524.464679 3 1 iter: 6 21:05:06 -3.92 -2.97 -524.432572 3 1 iter: 7 21:06:06 -4.28 -3.22 -524.428332 2 1 iter: 8 21:07:06 -4.47 -3.30 -524.443022 3 1 iter: 9 21:08:06 -4.45 -3.08 -524.423625 2 1 iter: 10 21:09:06 -4.87 -3.39 -524.427524 2 1 iter: 11 21:10:06 -4.79 -3.55 -524.422491 3 1 iter: 12 21:11:06 -5.23 -3.56 -524.422818 3 1 iter: 13 21:12:06 -5.25 -3.55 -524.421390 2 1 iter: 14 21:13:06 -5.61 -3.50 -524.425165 2 1 iter: 15 21:14:06 -5.89 -3.92 -524.424891 2 1 iter: 16 21:15:06 -6.09 -4.04 -524.423946 2 1 iter: 17 21:16:06 -6.27 -3.94 -524.426178 2 1 iter: 18 21:17:06 -6.26 -4.05 -524.425180 2 1 iter: 19 21:18:06 -6.26 -4.34 -524.425143 2 1 iter: 20 21:19:06 -6.54 -4.51 -524.425439 2 1 iter: 21 21:20:06 -7.04 -4.45 -524.425379 2 1 iter: 22 21:21:06 -7.34 -4.61 -524.425147 2 1 iter: 23 21:22:06 -7.43 -4.66 -524.425748 2 1 Converged after 23 iterations. Dipole moment: (-66.497433, -46.681552, -0.137396) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +441.634055 Potential: -594.832144 External: +0.000000 XC: -393.969489 Entropy (-ST): -1.624641 Local: +23.554151 -------------------------- Free energy: -525.238068 Extrapolated: -524.425748 Dipole-layer corrected work functions: 5.681688, 6.098537 eV Fermi level: -5.89011 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98713 0.48343 0 329 -5.92820 0.39606 0 330 -5.85392 0.27367 0 331 -5.83265 0.24011 1 328 -5.92965 0.39838 1 329 -5.90779 0.36273 1 330 -5.84435 0.25836 1 331 -5.83243 0.23978 Gap: 0.053 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00399 -0.00986 -0.30814 1 O -0.00111 0.00555 0.52208 2 O -0.44733 0.00061 -0.66144 3 O 0.44916 0.00063 -0.66239 4 O -0.01219 0.02647 0.00953 5 O -0.03454 -0.04716 0.65515 6 O 0.02097 -0.00345 -0.04382 7 O -0.02376 0.00115 -0.04390 8 O -0.02603 -0.08982 0.04495 9 O 0.05115 0.02036 0.03997 10 O 0.01180 0.03582 0.06430 11 O 0.00581 0.02114 0.02659 12 O -0.05636 -0.00519 -0.05410 13 O 0.12130 -0.06581 0.10849 14 O -0.00521 -0.00412 -0.34864 15 O -0.00320 0.00892 0.47208 16 O -0.45366 0.00002 -0.66536 17 O 0.44719 0.00022 -0.66419 18 O -0.01501 -0.03188 0.02336 19 O 0.00736 -0.09969 0.41237 20 O -0.04790 0.00145 0.00584 21 O 0.04959 0.00172 0.00453 22 O 0.05144 -0.06228 -0.10005 23 O -0.02598 0.15410 0.05761 24 O -0.00054 -0.01453 0.11784 25 O -0.03015 0.02112 0.02830 26 O -0.08757 -0.04046 0.11490 27 O 0.06832 -0.00681 -0.04634 28 O -0.00388 -0.00571 -0.35192 29 O -0.00299 -0.00701 0.47662 30 O -0.44818 -0.00102 -0.66160 31 O 0.44964 -0.00094 -0.66249 32 O -0.01220 -0.04776 -0.02780 33 O -0.00069 0.03570 0.42315 34 O 0.02546 -0.01204 -0.05477 35 O -0.02718 -0.01849 -0.05385 36 O -0.01514 0.00525 -0.00837 37 O -0.02951 -0.08230 -0.02500 38 O -0.00294 -0.00404 0.03988 39 O -0.02522 -0.00426 0.00531 40 O -0.06555 0.09775 -0.05075 41 O 0.07373 0.05786 0.06938 42 O -0.03932 -0.06668 0.02698 43 O 0.00039 -0.00124 1.44521 44 O -0.00178 0.00682 1.41915 45 O -0.00168 -0.00077 1.42104 46 Ru -0.00143 -0.00013 1.61077 47 Ru -0.00117 0.01526 -2.39322 48 Ru 0.00973 -0.03405 -0.39128 49 Ru 0.02315 0.03408 -0.22228 50 Ru 0.01802 0.00090 0.04443 51 Ru 0.03432 0.06751 0.05931 52 Ru -0.10943 0.01941 -0.02581 53 Ru -0.00171 0.04263 -0.03524 54 Ru 0.00130 0.00842 1.63447 55 Ru 0.01166 -0.00422 -2.35370 56 Ru 0.00609 -0.11375 0.00435 57 Ru -0.01963 -0.00382 -0.25059 58 Ru 0.00041 0.02069 0.01569 59 Ru -0.02699 -0.02100 0.00723 60 Ru 0.00105 -0.00882 1.63607 61 Ru -0.00051 -0.01384 -2.39369 62 Ru 0.00490 0.11043 0.03506 63 Ru 0.02197 -0.00030 -0.21942 64 Ru 0.00464 0.00004 0.05256 65 Ru 0.03291 -0.03398 -0.02290 66 Ru 0.02034 -0.00874 0.01132 67 O 0.08089 -0.02938 -0.08342 68 O -0.08779 0.12663 0.04959 69 Ti 0.09223 0.06077 0.06338 70 Ti 0.12285 -0.07940 0.05070 71 Ti -0.12052 -0.02869 0.14744 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru OORu Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197269 -0.010497 20.136200 ( 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 0.049377 -0.009644 23.418125 ( 0.0000, 0.0000, 0.0000) 9 O 3.202586 -0.007998 22.824317 ( 0.0000, 0.0000, 0.0000) 10 O 1.239115 1.548196 21.430974 ( 0.0000, 0.0000, 0.0000) 11 O 5.156550 1.542240 21.438262 ( 0.0000, 0.0000, 0.0000) 12 O 0.074675 -0.006478 25.737835 ( 0.0000, 0.0000, 0.0000) 13 O 4.504646 1.592819 24.729821 ( 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 3.198974 3.078915 20.159967 ( 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 -0.018836 3.172357 23.437544 ( 0.0000, 0.0000, 0.0000) 23 O 3.202492 3.097485 22.665998 ( 0.0000, 0.0000, 0.0000) 24 O 1.254068 4.656050 21.386243 ( 0.0000, 0.0000, 0.0000) 25 O 5.140095 4.650943 21.396822 ( 0.0000, 0.0000, 0.0000) 26 O 0.093327 3.212691 25.911008 ( 0.0000, 0.0000, 0.0000) 27 O 3.930761 4.655636 25.042618 ( 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 3.199742 6.238787 20.164462 ( 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 -0.014468 6.132459 23.448481 ( 0.0000, 0.0000, 0.0000) 37 O 3.206260 6.209989 22.676956 ( 0.0000, 0.0000, 0.0000) 38 O 1.238019 7.754282 21.437354 ( 0.0000, 0.0000, 0.0000) 39 O 5.158155 7.759524 21.445336 ( 0.0000, 0.0000, 0.0000) 40 O 0.075269 6.097481 25.944736 ( 0.0000, 0.0000, 0.0000) 41 O 4.503217 7.720106 24.749858 ( 0.0000, 0.0000, 0.0000) 42 O 1.997649 7.669866 24.782804 ( 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 0.003681 -0.009704 21.470331 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194634 1.481668 21.396061 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.233162 -0.005694 24.845309 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.066345 1.577429 24.724476 ( 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 -0.002979 3.102895 21.437145 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198053 4.656349 21.337159 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.002598 6.202717 21.435566 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195223 7.824645 21.400816 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.063837 7.733035 24.735244 ( 0.0000, 0.0000, 0.0000) 67 O 3.209573 0.021431 26.567936 ( 0.0000, 0.0000, 0.0000) 68 O 1.998972 1.644592 24.765540 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.300256 6.407605 24.460683 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.300593 2.904572 24.453279 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.372280 4.665820 24.949652 ( 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 21:24:15 -3.10 +inf -524.714475 3 1 iter: 2 21:25:16 -1.86 -2.31 -554.454206 3 1 iter: 3 21:26:16 -2.13 -1.41 -524.796365 4 1 iter: 4 21:27:16 -2.84 -2.41 -524.532144 3 1 iter: 5 21:28:16 -3.25 -2.73 -524.449514 3 1 iter: 6 21:29:17 -3.69 -3.18 -524.437657 2 1 iter: 7 21:30:16 -4.10 -3.55 -524.431075 3 1 iter: 8 21:31:16 -4.63 -3.67 -524.439168 3 1 iter: 9 21:32:16 -4.76 -3.45 -524.430733 2 1 iter: 10 21:33:16 -5.09 -3.85 -524.431471 2 1 iter: 11 21:34:16 -5.34 -4.01 -524.430722 2 1 iter: 12 21:35:16 -5.53 -4.05 -524.429709 2 1 iter: 13 21:36:16 -5.79 -3.83 -524.430072 2 1 iter: 14 21:37:17 -6.00 -4.19 -524.432813 2 1 iter: 15 21:38:17 -6.22 -4.07 -524.430599 2 1 iter: 16 21:39:16 -6.55 -4.41 -524.431052 2 1 iter: 17 21:40:16 -6.81 -4.56 -524.431088 2 1 iter: 18 21:41:17 -7.02 -4.58 -524.430935 2 1 iter: 19 21:42:16 -7.25 -4.56 -524.431175 2 1 iter: 20 21:43:16 -7.45 -4.72 -524.431264 2 1 Converged after 20 iterations. Dipole moment: (-66.503207, -46.561860, -0.136193) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +442.202326 Potential: -595.294144 External: +0.000000 XC: -394.073223 Entropy (-ST): -1.624405 Local: +23.545979 -------------------------- Free energy: -525.243466 Extrapolated: -524.431264 Dipole-layer corrected work functions: 5.681821, 6.095020 eV Fermi level: -5.88842 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98494 0.48277 0 329 -5.92657 0.39616 0 330 -5.85185 0.27306 0 331 -5.83137 0.24075 1 328 -5.92721 0.39719 1 329 -5.90608 0.36269 1 330 -5.84285 0.25868 1 331 -5.83059 0.23954 Gap: 0.054 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00404 -0.01025 -0.30771 1 O -0.00094 0.00486 0.52139 2 O -0.44813 0.00060 -0.66078 3 O 0.44990 0.00068 -0.66167 4 O -0.01038 0.02201 0.00824 5 O -0.03206 -0.04483 0.65712 6 O 0.02057 -0.00243 -0.04323 7 O -0.02341 0.00162 -0.04350 8 O -0.00594 -0.06186 0.03072 9 O 0.03014 0.02008 0.03967 10 O 0.00389 0.02785 0.05886 11 O 0.01644 0.01735 0.02419 12 O -0.04840 0.01450 -0.03527 13 O 0.07639 -0.11285 0.10006 14 O -0.00526 -0.00430 -0.34854 15 O -0.00277 0.00831 0.47142 16 O -0.45418 -0.00001 -0.66473 17 O 0.44782 0.00017 -0.66352 18 O -0.01472 -0.01964 0.01269 19 O 0.00765 -0.09673 0.41240 20 O -0.04757 0.00006 0.00690 21 O 0.04901 0.00033 0.00593 22 O 0.04024 -0.03825 -0.05337 23 O -0.01558 0.11772 -0.01182 24 O -0.00186 -0.01953 0.08153 25 O -0.02183 0.01521 0.01154 26 O -0.07597 -0.03268 0.09317 27 O -0.00837 0.00290 -0.00675 28 O -0.00412 -0.00454 -0.35115 29 O -0.00264 -0.00690 0.47429 30 O -0.44891 -0.00090 -0.66102 31 O 0.45035 -0.00087 -0.66183 32 O -0.01274 -0.03642 -0.03074 33 O 0.00047 0.03367 0.42701 34 O 0.02369 -0.01208 -0.05094 35 O -0.02553 -0.01775 -0.05022 36 O -0.01408 -0.00353 -0.00573 37 O -0.02580 -0.05392 -0.05638 38 O 0.00395 -0.00180 0.03278 39 O -0.00666 -0.00677 -0.00014 40 O -0.05871 0.08349 -0.03177 41 O 0.04084 0.09162 0.06338 42 O -0.00878 -0.04848 0.02896 43 O 0.00031 -0.00080 1.44030 44 O -0.00166 0.00630 1.41510 45 O -0.00157 -0.00065 1.41660 46 Ru -0.00147 -0.00017 1.61417 47 Ru -0.00118 0.01477 -2.39657 48 Ru 0.00799 -0.02841 -0.38956 49 Ru 0.02357 0.03255 -0.22340 50 Ru 0.01359 0.00157 0.03075 51 Ru 0.02468 0.06082 0.05301 52 Ru -0.04129 0.02605 -0.03237 53 Ru 0.00932 0.03876 -0.01334 54 Ru 0.00128 0.00804 1.63770 55 Ru 0.01119 -0.00330 -2.35631 56 Ru 0.00525 -0.11603 0.00555 57 Ru -0.01930 -0.00302 -0.25318 58 Ru 0.00151 0.02106 0.01062 59 Ru -0.02266 -0.01346 0.02082 60 Ru 0.00107 -0.00836 1.63940 61 Ru -0.00058 -0.01368 -2.39698 62 Ru 0.00448 0.10848 0.02562 63 Ru 0.02232 -0.00031 -0.22044 64 Ru 0.00190 -0.00517 0.05442 65 Ru 0.01798 -0.04022 -0.00313 66 Ru 0.01907 -0.03093 0.00416 67 O 0.06615 -0.02524 -0.06514 68 O -0.05903 0.07976 0.04985 69 Ti 0.04473 0.02618 0.09349 70 Ti 0.07635 -0.03998 0.09316 71 Ti -0.09522 -0.03005 0.12481 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru OORu Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196922 -0.008850 20.136462 ( 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 0.047746 -0.013475 23.419077 ( 0.0000, 0.0000, 0.0000) 9 O 3.203792 -0.007300 22.826186 ( 0.0000, 0.0000, 0.0000) 10 O 1.239387 1.549339 21.433328 ( 0.0000, 0.0000, 0.0000) 11 O 5.157006 1.543217 21.439171 ( 0.0000, 0.0000, 0.0000) 12 O 0.070657 -0.005642 25.734919 ( 0.0000, 0.0000, 0.0000) 13 O 4.508248 1.590225 24.735381 ( 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 3.198290 3.077595 20.160738 ( 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 -0.015126 3.169926 23.433283 ( 0.0000, 0.0000, 0.0000) 23 O 3.200805 3.103483 22.668011 ( 0.0000, 0.0000, 0.0000) 24 O 1.254272 4.655382 21.390451 ( 0.0000, 0.0000, 0.0000) 25 O 5.138988 4.651806 21.397770 ( 0.0000, 0.0000, 0.0000) 26 O 0.091835 3.212653 25.915170 ( 0.0000, 0.0000, 0.0000) 27 O 3.931432 4.654438 25.039041 ( 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 3.199156 6.236865 20.163005 ( 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 -0.012742 6.132199 23.448277 ( 0.0000, 0.0000, 0.0000) 37 O 3.204335 6.207297 22.677093 ( 0.0000, 0.0000, 0.0000) 38 O 1.238316 7.754081 21.438116 ( 0.0000, 0.0000, 0.0000) 39 O 5.157485 7.759029 21.444790 ( 0.0000, 0.0000, 0.0000) 40 O 0.074311 6.100404 25.941832 ( 0.0000, 0.0000, 0.0000) 41 O 4.504973 7.722536 24.754023 ( 0.0000, 0.0000, 0.0000) 42 O 1.996060 7.666639 24.784506 ( 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 0.004147 -0.009698 21.471625 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195753 1.483878 21.397652 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.228817 -0.005019 24.842776 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.066239 1.578464 24.721800 ( 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 -0.002790 3.103529 21.436905 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196945 4.655932 21.336022 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.002314 6.202814 21.437202 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196146 7.823472 21.398577 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.064303 7.733649 24.734788 ( 0.0000, 0.0000, 0.0000) 67 O 3.211915 0.020323 26.565121 ( 0.0000, 0.0000, 0.0000) 68 O 1.995470 1.650797 24.768004 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.303585 6.410918 24.461151 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.305003 2.899791 24.453697 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.376013 4.664266 24.955484 ( 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 21:45:26 -2.77 +inf -524.448431 3 1 iter: 2 21:46:26 -3.52 -3.12 -524.584053 3 1 iter: 3 21:47:26 -3.86 -2.57 -524.440103 3 1 iter: 4 21:48:26 -4.37 -2.88 -524.446038 3 1 iter: 5 21:49:26 -5.04 -3.42 -524.443037 3 1 iter: 6 21:50:26 -5.14 -3.48 -524.437706 2 1 iter: 7 21:51:26 -5.11 -3.68 -524.434807 2 1 iter: 8 21:52:26 -5.29 -3.50 -524.436734 2 1 iter: 9 21:53:26 -5.53 -3.80 -524.437423 2 1 iter: 10 21:54:26 -5.71 -3.92 -524.438020 2 1 iter: 11 21:55:26 -6.02 -4.09 -524.439593 2 1 iter: 12 21:56:26 -6.63 -4.09 -524.438769 2 1 iter: 13 21:57:26 -6.61 -4.31 -524.439637 2 1 iter: 14 21:58:26 -6.81 -4.11 -524.438543 2 1 iter: 15 21:59:26 -6.76 -4.43 -524.437706 2 1 iter: 16 22:00:26 -7.10 -4.28 -524.437792 2 1 iter: 17 22:01:26 -7.20 -4.33 -524.438824 2 1 iter: 18 22:02:26 -7.78 -4.69 -524.438497 2 1 Converged after 18 iterations. Dipole moment: (-66.576527, -46.451888, -0.134033) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +442.718950 Potential: -595.714840 External: +0.000000 XC: -394.170106 Entropy (-ST): -1.622663 Local: +23.538829 -------------------------- Free energy: -525.249828 Extrapolated: -524.438497 Dipole-layer corrected work functions: 5.682075, 6.088720 eV Fermi level: -5.88540 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98199 0.48287 0 329 -5.92353 0.39613 0 330 -5.84838 0.27233 0 331 -5.82897 0.24171 1 328 -5.92315 0.39552 1 329 -5.90322 0.36296 1 330 -5.84050 0.25974 1 331 -5.82704 0.23874 Gap: 0.054 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00424 -0.01046 -0.30782 1 O -0.00052 0.00358 0.52091 2 O -0.44813 0.00091 -0.66122 3 O 0.44982 0.00104 -0.66201 4 O -0.00481 0.01376 0.02447 5 O -0.02916 -0.04131 0.66654 6 O 0.02080 -0.00132 -0.04487 7 O -0.02381 0.00194 -0.04636 8 O 0.02801 -0.00938 0.00309 9 O 0.00819 0.01073 0.01247 10 O -0.00881 0.01582 0.04700 11 O 0.02259 0.00763 0.02175 12 O -0.00628 0.01975 0.03274 13 O -0.00969 -0.09501 0.04167 14 O -0.00522 -0.00416 -0.35034 15 O -0.00210 0.00836 0.47238 16 O -0.45379 -0.00004 -0.66502 17 O 0.44756 0.00007 -0.66381 18 O -0.00904 0.00404 -0.00160 19 O 0.00792 -0.09277 0.41539 20 O -0.04657 -0.00250 0.00637 21 O 0.04765 -0.00217 0.00485 22 O -0.01758 -0.00622 0.04433 23 O 0.00644 0.04411 -0.01896 24 O -0.00238 -0.01942 0.03531 25 O -0.01122 0.00585 -0.00442 26 O -0.08213 -0.03739 0.07999 27 O -0.01147 0.01292 0.01762 28 O -0.00445 -0.00348 -0.35195 29 O -0.00219 -0.00766 0.47295 30 O -0.44878 -0.00103 -0.66143 31 O 0.45019 -0.00103 -0.66213 32 O -0.01144 -0.02082 -0.01912 33 O 0.00323 0.03045 0.44143 34 O 0.02217 -0.01143 -0.04895 35 O -0.02429 -0.01606 -0.04942 36 O -0.03203 0.00028 0.01095 37 O -0.01016 -0.00865 -0.03539 38 O 0.00895 0.00134 0.02507 39 O 0.01513 -0.00177 -0.00137 40 O -0.07141 0.05848 0.01752 41 O -0.01429 0.08387 0.01818 42 O 0.02438 -0.00413 0.01025 43 O 0.00038 0.00007 1.44205 44 O -0.00148 0.00621 1.41669 45 O -0.00142 -0.00136 1.41773 46 Ru -0.00154 -0.00031 1.61342 47 Ru -0.00135 0.01510 -2.39602 48 Ru 0.00542 -0.01991 -0.38570 49 Ru 0.02414 0.02892 -0.22210 50 Ru 0.00358 -0.00303 0.00850 51 Ru 0.00995 0.02924 0.03477 52 Ru 0.05007 0.01936 -0.01285 53 Ru 0.00039 0.02273 0.00469 54 Ru 0.00131 0.00826 1.63699 55 Ru 0.01051 -0.00194 -2.35608 56 Ru 0.00371 -0.12112 0.00448 57 Ru -0.01943 0.00090 -0.25513 58 Ru 0.00101 0.01483 0.01603 59 Ru -0.00957 0.00243 0.04464 60 Ru 0.00118 -0.00840 1.63880 61 Ru -0.00083 -0.01458 -2.39634 62 Ru 0.00406 0.10621 0.00815 63 Ru 0.02285 -0.00155 -0.21812 64 Ru -0.00559 -0.00770 0.05415 65 Ru 0.00115 -0.02827 0.02539 66 Ru -0.01007 -0.04840 -0.01007 67 O 0.03762 -0.01897 -0.01950 68 O -0.00525 -0.01211 0.03847 69 Ti 0.00586 -0.03100 0.05425 70 Ti 0.01724 0.03518 0.08954 71 Ti -0.03439 -0.01601 0.03911 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196326 -0.008225 20.138072 ( 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 0.050562 -0.014611 23.421742 ( 0.0000, 0.0000, 0.0000) 9 O 3.206718 -0.006367 22.826680 ( 0.0000, 0.0000, 0.0000) 10 O 1.239645 1.551160 21.436480 ( 0.0000, 0.0000, 0.0000) 11 O 5.157653 1.543436 21.440782 ( 0.0000, 0.0000, 0.0000) 12 O 0.072928 -0.007107 25.736744 ( 0.0000, 0.0000, 0.0000) 13 O 4.510950 1.588987 24.736876 ( 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 3.197905 3.077098 20.161961 ( 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 -0.018032 3.170890 23.434567 ( 0.0000, 0.0000, 0.0000) 23 O 3.201864 3.107200 22.672874 ( 0.0000, 0.0000, 0.0000) 24 O 1.253995 4.654808 21.394597 ( 0.0000, 0.0000, 0.0000) 25 O 5.137836 4.652113 21.398307 ( 0.0000, 0.0000, 0.0000) 26 O 0.084631 3.210462 25.920358 ( 0.0000, 0.0000, 0.0000) 27 O 3.929501 4.654701 25.045903 ( 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 3.198776 6.235666 20.163648 ( 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 -0.017885 6.132415 23.449806 ( 0.0000, 0.0000, 0.0000) 37 O 3.204600 6.204313 22.679936 ( 0.0000, 0.0000, 0.0000) 38 O 1.238432 7.753494 21.441500 ( 0.0000, 0.0000, 0.0000) 39 O 5.157863 7.759536 21.446509 ( 0.0000, 0.0000, 0.0000) 40 O 0.067873 6.103966 25.942837 ( 0.0000, 0.0000, 0.0000) 41 O 4.507091 7.724105 24.753239 ( 0.0000, 0.0000, 0.0000) 42 O 1.996712 7.665766 24.784308 ( 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 0.005189 -0.009255 21.474114 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196759 1.485242 21.399888 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229167 -0.004286 24.842838 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.066807 1.578038 24.722721 ( 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 -0.003329 3.104207 21.438465 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196261 4.655515 21.337121 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.003040 6.202813 21.439115 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196933 7.822470 21.399429 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.065244 7.733587 24.735559 ( 0.0000, 0.0000, 0.0000) 67 O 3.216229 0.018788 26.565501 ( 0.0000, 0.0000, 0.0000) 68 O 1.994810 1.653743 24.769872 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.306224 6.411701 24.462966 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.308099 2.899232 24.457219 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.379026 4.663186 24.960908 ( 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 22:04:35 -2.94 +inf -524.444685 2 1 iter: 2 22:05:35 -3.23 -3.02 -525.343872 3 1 iter: 3 22:06:36 -3.55 -2.17 -524.437054 3 1 iter: 4 22:07:36 -4.42 -3.29 -524.446004 3 1 iter: 5 22:08:36 -5.02 -3.54 -524.443884 2 1 iter: 6 22:09:36 -5.16 -3.62 -524.440275 2 1 iter: 7 22:10:36 -5.46 -3.76 -524.441755 2 1 iter: 8 22:11:36 -5.55 -3.83 -524.443004 2 1 iter: 9 22:12:36 -5.71 -3.83 -524.441137 2 1 iter: 10 22:13:36 -5.89 -4.03 -524.440565 2 1 iter: 11 22:14:36 -6.07 -4.08 -524.442954 2 1 iter: 12 22:15:36 -6.20 -4.10 -524.442058 2 1 iter: 13 22:16:36 -6.45 -4.21 -524.441077 2 1 iter: 14 22:17:36 -6.95 -4.24 -524.441528 2 1 iter: 15 22:18:36 -7.18 -4.48 -524.441618 2 1 iter: 16 22:19:36 -7.28 -4.55 -524.441435 2 1 iter: 17 22:20:36 -7.30 -4.57 -524.441820 2 1 iter: 18 22:21:36 -7.55 -4.65 -524.441898 2 1 Converged after 18 iterations. Dipole moment: (-65.906015, -46.314376, -0.134043) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +442.228056 Potential: -595.317679 External: +0.000000 XC: -394.086614 Entropy (-ST): -1.622810 Local: +23.545746 -------------------------- Free energy: -525.253303 Extrapolated: -524.441898 Dipole-layer corrected work functions: 5.681620, 6.088294 eV Fermi level: -5.88496 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98200 0.48346 0 329 -5.92300 0.39598 0 330 -5.84754 0.27168 0 331 -5.82879 0.24210 1 328 -5.92289 0.39581 1 329 -5.90299 0.36331 1 330 -5.83978 0.25930 1 331 -5.82672 0.23892 Gap: 0.055 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00453 -0.01008 -0.30868 1 O -0.00004 0.00308 0.52358 2 O -0.44794 0.00106 -0.66082 3 O 0.44955 0.00116 -0.66149 4 O -0.00018 0.00590 0.02367 5 O -0.02520 -0.03950 0.68482 6 O 0.02003 -0.00126 -0.04412 7 O -0.02327 0.00229 -0.04684 8 O 0.01694 0.00520 -0.02364 9 O -0.02231 -0.00249 0.01776 10 O -0.02122 0.01051 0.04282 11 O 0.02187 0.00906 0.01887 12 O -0.01750 0.04145 0.01070 13 O -0.05192 -0.09233 0.02581 14 O -0.00503 -0.00443 -0.35135 15 O -0.00182 0.00829 0.47317 16 O -0.45347 -0.00001 -0.66454 17 O 0.44717 0.00007 -0.66344 18 O -0.00650 0.01482 -0.00859 19 O 0.00926 -0.08996 0.43338 20 O -0.04695 -0.00371 0.00701 21 O 0.04783 -0.00326 0.00612 22 O 0.00580 -0.02367 0.06356 23 O 0.01236 0.00364 -0.03761 24 O -0.00178 -0.01731 0.01253 25 O -0.00289 0.00484 -0.01223 26 O -0.03954 0.00348 0.09092 27 O 0.02223 0.01628 -0.02449 28 O -0.00448 -0.00276 -0.35263 29 O -0.00207 -0.00763 0.47328 30 O -0.44850 -0.00115 -0.66097 31 O 0.44987 -0.00110 -0.66156 32 O -0.01195 -0.01268 -0.02584 33 O 0.00686 0.03006 0.46065 34 O 0.02049 -0.01109 -0.04598 35 O -0.02286 -0.01591 -0.04754 36 O -0.01044 -0.01055 0.00922 37 O -0.01870 0.01902 -0.06246 38 O 0.01496 0.00279 0.01529 39 O 0.01012 -0.00496 -0.01161 40 O -0.03869 0.01667 0.03052 41 O -0.04218 0.09414 0.01868 42 O 0.02871 -0.00740 0.01911 43 O 0.00026 0.00034 1.44229 44 O -0.00140 0.00642 1.41750 45 O -0.00137 -0.00160 1.41812 46 Ru -0.00150 -0.00041 1.61399 47 Ru -0.00134 0.01488 -2.39208 48 Ru 0.00334 -0.01703 -0.36373 49 Ru 0.02420 0.02656 -0.21465 50 Ru 0.00123 -0.00817 -0.00874 51 Ru -0.00084 0.02699 0.02427 52 Ru 0.07673 0.01513 0.00506 53 Ru 0.00178 0.01423 0.02616 54 Ru 0.00137 0.00841 1.63745 55 Ru 0.01026 -0.00150 -2.35268 56 Ru 0.00305 -0.12190 0.01619 57 Ru -0.02009 0.00166 -0.24968 58 Ru 0.00470 0.01328 0.01538 59 Ru -0.00829 0.00660 0.04805 60 Ru 0.00130 -0.00844 1.63910 61 Ru -0.00086 -0.01455 -2.39277 62 Ru 0.00392 0.10344 0.01734 63 Ru 0.02287 -0.00114 -0.21061 64 Ru -0.00004 -0.01197 0.05269 65 Ru -0.00830 -0.02727 0.03233 66 Ru -0.01374 -0.04451 -0.00565 67 O 0.01795 -0.01370 -0.03380 68 O 0.02641 -0.04105 0.04523 69 Ti -0.02009 -0.03722 0.04623 70 Ti -0.02115 0.04680 0.07471 71 Ti -0.01542 -0.01411 0.01166 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195975 -0.007728 20.139448 ( 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 0.052378 -0.015396 23.422781 ( 0.0000, 0.0000, 0.0000) 9 O 3.207909 -0.005813 22.827586 ( 0.0000, 0.0000, 0.0000) 10 O 1.239359 1.552460 21.439238 ( 0.0000, 0.0000, 0.0000) 11 O 5.158478 1.543825 21.442121 ( 0.0000, 0.0000, 0.0000) 12 O 0.073720 -0.007057 25.737595 ( 0.0000, 0.0000, 0.0000) 13 O 4.511533 1.586419 24.738659 ( 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 3.197519 3.077026 20.162507 ( 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 -0.019233 3.170845 23.436280 ( 0.0000, 0.0000, 0.0000) 23 O 3.202652 3.109619 22.675098 ( 0.0000, 0.0000, 0.0000) 24 O 1.253843 4.654085 21.397329 ( 0.0000, 0.0000, 0.0000) 25 O 5.137043 4.652439 21.398399 ( 0.0000, 0.0000, 0.0000) 26 O 0.079830 3.209562 25.925426 ( 0.0000, 0.0000, 0.0000) 27 O 3.928499 4.655075 25.049285 ( 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 3.198293 6.234652 20.163368 ( 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 -0.020896 6.132116 23.450839 ( 0.0000, 0.0000, 0.0000) 37 O 3.204292 6.202870 22.680557 ( 0.0000, 0.0000, 0.0000) 38 O 1.238777 7.753231 21.443761 ( 0.0000, 0.0000, 0.0000) 39 O 5.158161 7.759659 21.447249 ( 0.0000, 0.0000, 0.0000) 40 O 0.063555 6.106231 25.943637 ( 0.0000, 0.0000, 0.0000) 41 O 4.507517 7.726971 24.753481 ( 0.0000, 0.0000, 0.0000) 42 O 1.997643 7.664761 24.784806 ( 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 0.005828 -0.009171 21.475411 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197363 1.486576 21.401610 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.230897 -0.003511 24.842731 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.067169 1.578111 24.723701 ( 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 -0.003513 3.104867 21.439623 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195650 4.655416 21.338488 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.003412 6.202558 21.441334 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197263 7.821358 21.400312 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.065598 7.732896 24.735909 ( 0.0000, 0.0000, 0.0000) 67 O 3.219146 0.017566 26.564813 ( 0.0000, 0.0000, 0.0000) 68 O 1.994984 1.655066 24.772131 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.307441 6.411803 24.464841 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.309692 2.899365 24.460262 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.381466 4.662108 24.964932 ( 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 22:23:45 -3.14 +inf -524.746012 3 1 iter: 2 22:24:45 -1.84 -2.30 -555.731954 3 1 iter: 3 22:25:45 -2.11 -1.40 -524.917228 4 1 iter: 4 22:26:45 -2.77 -2.37 -524.552251 3 1 iter: 5 22:27:44 -3.18 -2.72 -524.463174 3 1 iter: 6 22:28:44 -3.67 -3.10 -524.455244 3 1 iter: 7 22:29:44 -4.02 -3.42 -524.444194 3 1 iter: 8 22:30:43 -4.59 -3.72 -524.453284 2 1 iter: 9 22:31:43 -4.72 -3.40 -524.444583 2 1 iter: 10 22:32:42 -5.06 -3.93 -524.444710 2 1 iter: 11 22:33:42 -5.32 -4.00 -524.443913 2 1 iter: 12 22:34:41 -5.51 -4.02 -524.443164 2 1 iter: 13 22:35:41 -5.79 -3.86 -524.443149 2 1 iter: 14 22:36:40 -6.04 -4.17 -524.446030 2 1 iter: 15 22:37:40 -6.19 -4.00 -524.443680 2 1 iter: 16 22:38:40 -6.47 -4.45 -524.443994 2 1 iter: 17 22:39:39 -6.70 -4.56 -524.444035 2 1 iter: 18 22:40:39 -6.95 -4.61 -524.444177 2 1 iter: 19 22:41:39 -7.19 -4.72 -524.444031 2 1 iter: 20 22:42:39 -7.46 -4.83 -524.444368 2 1 Converged after 20 iterations. Dipole moment: (-65.476357, -46.299404, -0.132993) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +441.778349 Potential: -594.948542 External: +0.000000 XC: -394.010467 Entropy (-ST): -1.623081 Local: +23.547832 -------------------------- Free energy: -525.255908 Extrapolated: -524.444368 Dipole-layer corrected work functions: 5.681763, 6.085251 eV Fermi level: -5.88351 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98039 0.48325 0 329 -5.92145 0.39583 0 330 -5.84632 0.27207 0 331 -5.82727 0.24200 1 328 -5.92143 0.39580 1 329 -5.90157 0.36335 1 330 -5.83846 0.25950 1 331 -5.82528 0.23894 Gap: 0.055 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00456 -0.00951 -0.30825 1 O 0.00023 0.00272 0.52541 2 O -0.44826 0.00100 -0.66127 3 O 0.44981 0.00106 -0.66183 4 O 0.00209 0.00144 0.02726 5 O -0.02237 -0.03791 0.68989 6 O 0.01927 -0.00149 -0.04352 7 O -0.02270 0.00205 -0.04703 8 O 0.01382 0.01481 -0.02587 9 O -0.02667 -0.00777 0.00733 10 O -0.02078 0.01179 0.04134 11 O 0.01192 0.00632 0.01739 12 O -0.01092 0.02665 0.00102 13 O -0.05340 -0.04932 0.00536 14 O -0.00485 -0.00433 -0.35116 15 O -0.00163 0.00813 0.47394 16 O -0.45368 -0.00006 -0.66496 17 O 0.44738 -0.00000 -0.66390 18 O -0.00415 0.01896 -0.00198 19 O 0.01063 -0.08878 0.44082 20 O -0.04675 -0.00469 0.00634 21 O 0.04735 -0.00425 0.00539 22 O 0.00405 -0.01732 0.07345 23 O 0.01154 -0.01963 -0.00335 24 O -0.00191 -0.01357 0.01258 25 O -0.00011 0.00174 -0.00659 26 O -0.05292 0.01530 0.10343 27 O 0.03180 0.01058 -0.01012 28 O -0.00449 -0.00299 -0.35191 29 O -0.00198 -0.00747 0.47390 30 O -0.44868 -0.00099 -0.66139 31 O 0.45005 -0.00091 -0.66190 32 O -0.01110 -0.00836 -0.01053 33 O 0.00984 0.02925 0.47286 34 O 0.01931 -0.01016 -0.04446 35 O -0.02202 -0.01476 -0.04684 36 O -0.01235 -0.01018 0.01577 37 O -0.01676 0.02379 -0.02658 38 O 0.01503 -0.00382 0.02052 39 O 0.00572 -0.00598 -0.00806 40 O -0.02506 -0.01726 0.03869 41 O -0.04459 0.06164 0.00336 42 O 0.01793 -0.01489 0.02152 43 O 0.00037 0.00079 1.44020 44 O -0.00132 0.00584 1.41579 45 O -0.00135 -0.00139 1.41628 46 Ru -0.00150 -0.00034 1.61471 47 Ru -0.00147 0.01484 -2.39365 48 Ru 0.00204 -0.01458 -0.34679 49 Ru 0.02412 0.02478 -0.21084 50 Ru -0.00230 -0.01006 -0.01501 51 Ru -0.00895 0.00706 0.00897 52 Ru 0.05886 -0.00256 -0.00008 53 Ru -0.00857 0.00282 0.03678 54 Ru 0.00140 0.00820 1.63821 55 Ru 0.01009 -0.00108 -2.35441 56 Ru 0.00239 -0.12298 0.02019 57 Ru -0.02050 0.00450 -0.24620 58 Ru 0.00231 0.00825 0.01775 59 Ru -0.00104 0.00863 0.03131 60 Ru 0.00136 -0.00830 1.63963 61 Ru -0.00103 -0.01473 -2.39450 62 Ru 0.00380 0.10147 0.01567 63 Ru 0.02292 -0.00252 -0.20644 64 Ru 0.00020 -0.00565 0.03501 65 Ru -0.01001 -0.00631 0.02224 66 Ru -0.02318 -0.01202 0.00356 67 O 0.02120 -0.01472 -0.00261 68 O 0.04141 -0.03014 0.04798 69 Ti -0.01675 -0.01169 -0.00202 70 Ti -0.03913 0.02711 0.02473 71 Ti -0.00776 -0.01843 0.00014 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194636 -0.006467 20.145552 ( 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 0.060998 -0.016785 23.427159 ( 0.0000, 0.0000, 0.0000) 9 O 3.212705 -0.003974 22.830175 ( 0.0000, 0.0000, 0.0000) 10 O 1.238072 1.557895 21.450453 ( 0.0000, 0.0000, 0.0000) 11 O 5.161357 1.544953 21.447624 ( 0.0000, 0.0000, 0.0000) 12 O 0.079319 -0.008063 25.742171 ( 0.0000, 0.0000, 0.0000) 13 O 4.513205 1.578269 24.742973 ( 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 3.196232 3.077423 20.165049 ( 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 -0.026360 3.171947 23.446023 ( 0.0000, 0.0000, 0.0000) 23 O 3.206839 3.116829 22.685627 ( 0.0000, 0.0000, 0.0000) 24 O 1.253010 4.651438 21.407931 ( 0.0000, 0.0000, 0.0000) 25 O 5.134149 4.653362 21.398758 ( 0.0000, 0.0000, 0.0000) 26 O 0.058250 3.205871 25.946773 ( 0.0000, 0.0000, 0.0000) 27 O 3.924678 4.657002 25.066850 ( 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 3.196463 6.231199 20.163656 ( 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 -0.035345 6.131122 23.455829 ( 0.0000, 0.0000, 0.0000) 37 O 3.203841 6.197630 22.684421 ( 0.0000, 0.0000, 0.0000) 38 O 1.240190 7.751719 21.453914 ( 0.0000, 0.0000, 0.0000) 39 O 5.159522 7.760440 21.451059 ( 0.0000, 0.0000, 0.0000) 40 O 0.045295 6.113600 25.949151 ( 0.0000, 0.0000, 0.0000) 41 O 4.509039 7.737024 24.751799 ( 0.0000, 0.0000, 0.0000) 42 O 2.001640 7.661452 24.786264 ( 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 0.008384 -0.008866 21.480465 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199194 1.490833 21.408047 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.238794 -0.001293 24.843451 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.068457 1.577545 24.729907 ( 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 -0.004592 3.107355 21.445107 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193736 4.655097 21.344413 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.005184 6.201721 21.449574 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.198321 7.817837 21.404954 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.066672 7.730959 24.738292 ( 0.0000, 0.0000, 0.0000) 67 O 3.231497 0.012557 26.564390 ( 0.0000, 0.0000, 0.0000) 68 O 1.997583 1.658943 24.781070 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.311896 6.412109 24.471077 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.314166 2.901026 24.471864 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.390471 4.657886 24.979472 ( 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 22:44:49 -2.00 +inf -524.950328 3 1 iter: 2 22:45:48 -1.57 -2.19 -572.162982 4 1 iter: 3 22:46:50 -1.87 -1.32 -525.547165 3 1 iter: 4 22:47:49 -2.44 -2.19 -524.628062 3 1 iter: 5 22:48:49 -2.91 -2.60 -524.503822 3 1 iter: 6 22:49:49 -3.38 -2.76 -524.464522 3 1 iter: 7 22:50:49 -3.76 -3.11 -524.446906 3 1 iter: 8 22:51:48 -4.28 -3.29 -524.469604 3 1 iter: 9 22:52:48 -4.25 -3.02 -524.441213 3 1 iter: 10 22:53:48 -4.59 -3.29 -524.442385 2 1 iter: 11 22:54:48 -4.79 -3.48 -524.442655 3 1 iter: 12 22:55:47 -4.90 -3.54 -524.442581 2 1 iter: 13 22:56:47 -5.21 -3.41 -524.441660 2 1 iter: 14 22:57:46 -5.39 -3.65 -524.447252 2 1 iter: 15 22:58:46 -5.79 -3.79 -524.443845 2 1 iter: 16 22:59:46 -5.87 -3.97 -524.443931 2 1 iter: 17 23:00:46 -6.13 -3.94 -524.445343 2 1 iter: 18 23:01:46 -6.46 -4.04 -524.445024 2 1 iter: 19 23:02:46 -6.51 -4.15 -524.444465 2 1 iter: 20 23:03:46 -6.43 -4.23 -524.445616 2 1 iter: 21 23:04:46 -6.60 -4.21 -524.444841 2 1 iter: 22 23:05:46 -6.65 -4.32 -524.444594 2 1 iter: 23 23:06:46 -6.89 -4.57 -524.445093 2 1 iter: 24 23:07:46 -7.21 -4.40 -524.444899 2 1 iter: 25 23:08:46 -7.31 -4.64 -524.444514 2 1 iter: 26 23:09:46 -7.56 -4.75 -524.444739 2 1 Converged after 26 iterations. Dipole moment: (-63.250290, -46.122756, -0.131897) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +439.902386 Potential: -593.431495 External: +0.000000 XC: -393.666634 Entropy (-ST): -1.625019 Local: +23.563514 -------------------------- Free energy: -525.257249 Extrapolated: -524.444739 Dipole-layer corrected work functions: 5.682509, 6.082674 eV Fermi level: -5.88259 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.97964 0.48347 0 329 -5.92004 0.39503 0 330 -5.84663 0.27404 0 331 -5.82634 0.24197 1 328 -5.92114 0.39680 1 329 -5.90091 0.36378 1 330 -5.83763 0.25963 1 331 -5.82484 0.23967 Gap: 0.054 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00480 -0.00698 -0.31015 1 O 0.00102 0.00176 0.53484 2 O -0.44822 0.00133 -0.66324 3 O 0.44963 0.00124 -0.66343 4 O 0.01669 -0.00782 0.03360 5 O -0.01306 -0.03416 0.72414 6 O 0.01544 -0.00233 -0.04193 7 O -0.01939 0.00203 -0.04872 8 O 0.00086 0.05702 -0.01600 9 O -0.05572 -0.02755 -0.01615 10 O 0.03035 0.01167 0.02372 11 O -0.03416 -0.00169 0.00666 12 O 0.00379 0.01047 -0.01557 13 O -0.03588 0.03092 -0.02894 14 O -0.00426 -0.00356 -0.35378 15 O -0.00099 0.00847 0.47749 16 O -0.45332 -0.00008 -0.66665 17 O 0.44696 -0.00014 -0.66577 18 O 0.00362 0.02661 0.00586 19 O 0.01600 -0.08453 0.48490 20 O -0.04652 -0.00716 0.00307 21 O 0.04644 -0.00709 0.00195 22 O 0.00975 -0.00671 0.11694 23 O -0.02723 -0.07948 -0.00069 24 O -0.01712 0.02523 0.00023 25 O 0.01497 -0.00288 0.01109 26 O -0.00881 0.01064 -0.03033 27 O 0.01682 0.00489 -0.00066 28 O -0.00453 -0.00489 -0.35254 29 O -0.00158 -0.00764 0.47787 30 O -0.44814 -0.00118 -0.66320 31 O 0.44957 -0.00091 -0.66348 32 O -0.00696 0.01076 0.02217 33 O 0.02056 0.02736 0.52344 34 O 0.01481 -0.00786 -0.03994 35 O -0.01846 -0.01240 -0.04610 36 O 0.06589 -0.02126 0.03183 37 O -0.01410 0.04069 0.03980 38 O 0.01592 -0.02175 0.00465 39 O -0.01815 -0.00625 -0.00839 40 O -0.03382 -0.09406 0.05548 41 O -0.04820 -0.03782 -0.01799 42 O -0.02592 -0.05497 0.03934 43 O 0.00053 0.00210 1.44053 44 O -0.00102 0.00544 1.41718 45 O -0.00123 -0.00189 1.41736 46 Ru -0.00137 -0.00026 1.61166 47 Ru -0.00186 0.01506 -2.39171 48 Ru -0.00061 -0.00854 -0.27763 49 Ru 0.02324 0.02115 -0.19349 50 Ru -0.01045 -0.00679 -0.02814 51 Ru -0.03337 -0.03667 -0.02530 52 Ru -0.01308 -0.03877 -0.00066 53 Ru -0.03215 -0.01388 0.06954 54 Ru 0.00154 0.00891 1.63530 55 Ru 0.00942 0.00015 -2.35568 56 Ru 0.00054 -0.12319 0.04602 57 Ru -0.02244 0.01398 -0.22836 58 Ru -0.00651 -0.01098 0.01174 59 Ru 0.01598 0.00730 -0.04305 60 Ru 0.00167 -0.00913 1.63589 61 Ru -0.00164 -0.01594 -2.39370 62 Ru 0.00323 0.09314 0.02775 63 Ru 0.02211 -0.00990 -0.18868 64 Ru 0.00236 0.00619 -0.02472 65 Ru -0.01675 0.04424 -0.01018 66 Ru -0.03845 0.05799 0.02696 67 O 0.01190 -0.01285 0.05002 68 O 0.05307 -0.00658 0.03727 69 Ti -0.01049 0.05544 -0.10457 70 Ti -0.05810 -0.03833 -0.11151 71 Ti 0.01516 -0.03547 -0.00633 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195240 -0.007177 20.144058 ( 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 0.058780 -0.015263 23.425385 ( 0.0000, 0.0000, 0.0000) 9 O 3.210338 -0.004849 22.829383 ( 0.0000, 0.0000, 0.0000) 10 O 1.238521 1.556279 21.447296 ( 0.0000, 0.0000, 0.0000) 11 O 5.160284 1.544543 21.446058 ( 0.0000, 0.0000, 0.0000) 12 O 0.078153 -0.007368 25.740966 ( 0.0000, 0.0000, 0.0000) 13 O 4.511805 1.580505 24.741085 ( 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 3.196686 3.077792 20.164102 ( 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 -0.024503 3.171839 23.445256 ( 0.0000, 0.0000, 0.0000) 23 O 3.205616 3.113118 22.681392 ( 0.0000, 0.0000, 0.0000) 24 O 1.253088 4.652422 21.404126 ( 0.0000, 0.0000, 0.0000) 25 O 5.135270 4.652984 21.398475 ( 0.0000, 0.0000, 0.0000) 26 O 0.064766 3.207196 25.940381 ( 0.0000, 0.0000, 0.0000) 27 O 3.925134 4.656659 25.062544 ( 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 3.196938 6.232568 20.163702 ( 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 -0.030669 6.130924 23.454736 ( 0.0000, 0.0000, 0.0000) 37 O 3.203972 6.200088 22.682883 ( 0.0000, 0.0000, 0.0000) 38 O 1.239951 7.752002 21.450932 ( 0.0000, 0.0000, 0.0000) 39 O 5.159072 7.760119 21.449871 ( 0.0000, 0.0000, 0.0000) 40 O 0.050535 6.110097 25.948498 ( 0.0000, 0.0000, 0.0000) 41 O 4.507832 7.734248 24.751824 ( 0.0000, 0.0000, 0.0000) 42 O 2.000677 7.662228 24.786297 ( 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 0.007445 -0.009122 21.478443 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198164 1.489100 21.405772 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237553 -0.002263 24.843476 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.067931 1.577811 24.729403 ( 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 -0.004305 3.106567 21.443721 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194546 4.655363 21.342716 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.004639 6.201878 21.447147 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197662 7.819260 21.404037 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.065968 7.731569 24.737873 ( 0.0000, 0.0000, 0.0000) 67 O 3.227762 0.013921 26.564868 ( 0.0000, 0.0000, 0.0000) 68 O 1.997989 1.656713 24.779031 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.309918 6.412019 24.468761 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.311598 2.900929 24.467718 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.388062 4.658799 24.974586 ( 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 23:11:56 -3.00 +inf -524.446486 2 1 iter: 2 23:12:56 -3.16 -3.02 -525.614828 3 1 iter: 3 23:13:56 -3.40 -2.11 -524.453357 3 1 iter: 4 23:14:56 -4.25 -3.11 -524.449211 3 1 iter: 5 23:15:56 -4.89 -3.56 -524.450920 2 1 iter: 6 23:16:56 -5.05 -3.64 -524.445433 3 1 iter: 7 23:17:56 -5.51 -3.71 -524.448157 2 1 iter: 8 23:18:56 -5.44 -3.80 -524.447995 2 1 iter: 9 23:19:56 -5.66 -3.92 -524.447360 2 1 iter: 10 23:20:56 -5.85 -4.03 -524.446784 2 1 iter: 11 23:21:56 -5.98 -4.08 -524.450907 2 1 iter: 12 23:22:56 -6.12 -3.69 -524.447900 2 1 iter: 13 23:23:56 -6.18 -4.19 -524.447140 2 1 iter: 14 23:24:56 -6.59 -4.29 -524.447049 2 1 iter: 15 23:25:56 -6.94 -4.45 -524.447508 2 1 iter: 16 23:26:56 -7.12 -4.36 -524.446867 2 1 iter: 17 23:27:56 -7.44 -4.52 -524.447051 2 1 Converged after 17 iterations. Dipole moment: (-63.955435, -46.213650, -0.133064) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +440.417422 Potential: -593.851283 External: +0.000000 XC: -393.758447 Entropy (-ST): -1.625036 Local: +23.557775 -------------------------- Free energy: -525.259569 Extrapolated: -524.447051 Dipole-layer corrected work functions: 5.682363, 6.086067 eV Fermi level: -5.88421 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98092 0.48302 0 329 -5.92177 0.39519 0 330 -5.84839 0.27426 0 331 -5.82787 0.24183 1 328 -5.92267 0.39665 1 329 -5.90229 0.36337 1 330 -5.83930 0.25971 1 331 -5.82638 0.23954 Gap: 0.054 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00459 -0.00731 -0.30989 1 O 0.00053 0.00215 0.53197 2 O -0.44872 0.00118 -0.66187 3 O 0.45021 0.00113 -0.66218 4 O 0.00740 -0.00262 0.01500 5 O -0.01569 -0.03600 0.70937 6 O 0.01585 -0.00249 -0.04152 7 O -0.01957 0.00143 -0.04672 8 O -0.00672 0.02378 -0.01479 9 O -0.03721 -0.01859 -0.00785 10 O 0.00035 0.01230 0.02226 11 O -0.01833 0.00082 0.00755 12 O -0.00584 0.00430 -0.01723 13 O -0.02941 0.01616 -0.01468 14 O -0.00442 -0.00355 -0.35320 15 O -0.00130 0.00856 0.47633 16 O -0.45396 -0.00002 -0.66538 17 O 0.44763 -0.00003 -0.66441 18 O 0.00087 0.01196 0.00641 19 O 0.01449 -0.08701 0.46990 20 O -0.04693 -0.00561 0.00336 21 O 0.04703 -0.00554 0.00209 22 O 0.01414 -0.01396 0.06819 23 O -0.01510 -0.04028 0.00509 24 O -0.00492 0.00159 0.01626 25 O 0.00666 -0.00089 0.01218 26 O -0.02363 0.00574 0.00491 27 O 0.02521 0.00097 -0.00928 28 O -0.00446 -0.00521 -0.35262 29 O -0.00170 -0.00745 0.47667 30 O -0.44877 -0.00115 -0.66188 31 O 0.45023 -0.00095 -0.66223 32 O -0.00576 0.00457 0.01051 33 O 0.01672 0.02873 0.50141 34 O 0.01612 -0.00846 -0.04149 35 O -0.01952 -0.01281 -0.04614 36 O 0.02999 -0.00822 0.02203 37 O -0.01626 0.02391 0.01174 38 O 0.01001 -0.01453 0.02107 39 O -0.01197 -0.00752 -0.00498 40 O -0.02112 -0.06478 0.02603 41 O -0.02285 -0.00412 -0.00957 42 O -0.02959 -0.04166 0.03370 43 O 0.00051 0.00153 1.43932 44 O -0.00112 0.00552 1.41568 45 O -0.00126 -0.00156 1.41616 46 Ru -0.00140 -0.00030 1.61470 47 Ru -0.00177 0.01509 -2.39334 48 Ru 0.00092 -0.01189 -0.30150 49 Ru 0.02341 0.02280 -0.20046 50 Ru -0.00517 -0.00271 -0.00861 51 Ru -0.01583 -0.01827 -0.01619 52 Ru 0.00199 -0.02622 0.00165 53 Ru -0.02099 -0.01131 0.04028 54 Ru 0.00149 0.00887 1.63834 55 Ru 0.00966 -0.00049 -2.35638 56 Ru 0.00106 -0.12288 0.03378 57 Ru -0.02165 0.01160 -0.23501 58 Ru -0.00005 -0.01066 0.02430 59 Ru 0.00493 0.00582 -0.01424 60 Ru 0.00155 -0.00905 1.63907 61 Ru -0.00150 -0.01560 -2.39501 62 Ru 0.00286 0.09613 0.02497 63 Ru 0.02236 -0.00846 -0.19627 64 Ru -0.00210 0.00899 0.00410 65 Ru -0.00815 0.02264 -0.00950 66 Ru -0.03153 0.02542 0.01884 67 O 0.02158 -0.01060 0.02963 68 O 0.01870 -0.00198 0.04631 69 Ti -0.00587 0.02449 -0.05898 70 Ti -0.03041 -0.01492 -0.06236 71 Ti -0.01340 -0.02035 0.00878 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195524 -0.007435 20.144086 ( 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 0.058353 -0.014310 23.424567 ( 0.0000, 0.0000, 0.0000) 9 O 3.208886 -0.005395 22.829299 ( 0.0000, 0.0000, 0.0000) 10 O 1.238501 1.556197 21.447247 ( 0.0000, 0.0000, 0.0000) 11 O 5.159819 1.544503 21.445969 ( 0.0000, 0.0000, 0.0000) 12 O 0.077853 -0.006818 25.740475 ( 0.0000, 0.0000, 0.0000) 13 O 4.510795 1.580619 24.740596 ( 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 3.196770 3.078188 20.163889 ( 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 -0.023871 3.171577 23.446989 ( 0.0000, 0.0000, 0.0000) 23 O 3.205130 3.111415 22.679817 ( 0.0000, 0.0000, 0.0000) 24 O 1.253003 4.652583 21.403495 ( 0.0000, 0.0000, 0.0000) 25 O 5.135641 4.652899 21.398513 ( 0.0000, 0.0000, 0.0000) 26 O 0.065658 3.207580 25.939571 ( 0.0000, 0.0000, 0.0000) 27 O 3.925112 4.656674 25.061908 ( 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 3.196869 6.232974 20.163734 ( 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 -0.029134 6.130482 23.455012 ( 0.0000, 0.0000, 0.0000) 37 O 3.203624 6.201262 22.682142 ( 0.0000, 0.0000, 0.0000) 38 O 1.240154 7.751787 21.450783 ( 0.0000, 0.0000, 0.0000) 39 O 5.158803 7.759849 21.449497 ( 0.0000, 0.0000, 0.0000) 40 O 0.051119 6.108067 25.949049 ( 0.0000, 0.0000, 0.0000) 41 O 4.507035 7.734276 24.751731 ( 0.0000, 0.0000, 0.0000) 42 O 2.000133 7.661574 24.787169 ( 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 0.007124 -0.009303 21.477770 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197600 1.488487 21.405045 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237964 -0.002868 24.843527 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.067524 1.577933 24.730413 ( 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 -0.004213 3.106291 21.444011 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194788 4.655576 21.342396 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.004559 6.201973 21.447089 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197290 7.819849 21.403952 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.065202 7.731763 24.738130 ( 0.0000, 0.0000, 0.0000) 67 O 3.227471 0.013897 26.565219 ( 0.0000, 0.0000, 0.0000) 68 O 1.998640 1.655853 24.779922 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.309239 6.412273 24.467627 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.310319 2.900889 24.466048 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.388435 4.658465 24.973791 ( 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 23:30:05 -3.84 +inf -524.511557 3 1 iter: 2 23:31:05 -2.92 -2.82 -528.005101 4 1 iter: 3 23:32:05 -3.12 -1.82 -524.447189 3 1 iter: 4 23:33:05 -3.83 -3.39 -524.452467 3 1 iter: 5 23:34:05 -4.38 -3.77 -524.452305 2 1 iter: 6 23:35:05 -4.99 -3.69 -524.449670 2 1 iter: 7 23:36:05 -5.35 -4.07 -524.448305 2 1 iter: 8 23:37:05 -5.53 -4.12 -524.449463 2 1 iter: 9 23:38:05 -5.89 -4.10 -524.448163 2 1 iter: 10 23:39:05 -6.16 -4.34 -524.448474 2 1 iter: 11 23:40:04 -6.33 -4.44 -524.448219 2 1 iter: 12 23:41:04 -6.57 -4.29 -524.448173 2 1 iter: 13 23:42:04 -6.75 -4.69 -524.448237 2 1 iter: 14 23:43:04 -7.08 -4.83 -524.448768 2 1 iter: 15 23:44:04 -7.46 -4.55 -524.448192 2 1 Converged after 15 iterations. Dipole moment: (-64.066001, -46.226166, -0.133860) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +440.484382 Potential: -593.908403 External: +0.000000 XC: -393.771880 Entropy (-ST): -1.624635 Local: +23.560027 -------------------------- Free energy: -525.260509 Extrapolated: -524.448192 Dipole-layer corrected work functions: 5.682329, 6.088447 eV Fermi level: -5.88539 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98201 0.48291 0 329 -5.92306 0.39538 0 330 -5.84998 0.27493 0 331 -5.82894 0.24167 1 328 -5.92396 0.39683 1 329 -5.90330 0.36311 1 330 -5.84035 0.25951 1 331 -5.82746 0.23941 Gap: 0.053 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00452 -0.00712 -0.31018 1 O 0.00021 0.00237 0.53134 2 O -0.44889 0.00099 -0.66178 3 O 0.45043 0.00098 -0.66211 4 O 0.00315 -0.00095 0.00196 5 O -0.01538 -0.03648 0.71330 6 O 0.01586 -0.00280 -0.04099 7 O -0.01974 0.00091 -0.04538 8 O -0.01280 0.00888 -0.00215 9 O -0.02804 -0.01465 -0.00609 10 O -0.00178 0.00891 0.01411 11 O -0.01292 -0.00061 0.00616 12 O -0.00906 -0.00599 -0.01141 13 O -0.01747 0.02355 -0.01483 14 O -0.00451 -0.00314 -0.35317 15 O -0.00135 0.00851 0.47616 16 O -0.45429 -0.00006 -0.66536 17 O 0.44797 -0.00005 -0.66432 18 O 0.00086 0.00614 0.00599 19 O 0.01439 -0.08806 0.47570 20 O -0.04679 -0.00525 0.00304 21 O 0.04681 -0.00541 0.00160 22 O 0.01180 -0.01354 0.05060 23 O -0.00891 -0.02895 0.01170 24 O -0.00604 0.00054 0.01575 25 O 0.00524 -0.00209 0.01480 26 O -0.02378 -0.00697 0.01749 27 O 0.01474 -0.00088 -0.02282 28 O -0.00449 -0.00607 -0.35301 29 O -0.00156 -0.00736 0.47709 30 O -0.44897 -0.00097 -0.66180 31 O 0.45047 -0.00079 -0.66217 32 O -0.00355 0.00424 0.01017 33 O 0.01630 0.02896 0.50630 34 O 0.01627 -0.00822 -0.04172 35 O -0.01993 -0.01223 -0.04597 36 O 0.01941 -0.00689 0.02991 37 O -0.01303 0.02220 0.00958 38 O 0.00087 -0.01000 0.01493 39 O -0.00863 -0.00427 -0.00362 40 O -0.01493 -0.04898 0.01143 41 O -0.00715 -0.00612 -0.01159 42 O -0.02753 -0.03782 0.03364 43 O 0.00055 0.00145 1.43969 44 O -0.00110 0.00512 1.41611 45 O -0.00127 -0.00119 1.41668 46 Ru -0.00141 -0.00021 1.61502 47 Ru -0.00183 0.01482 -2.39421 48 Ru 0.00231 -0.01363 -0.30110 49 Ru 0.02354 0.02378 -0.19922 50 Ru -0.00174 0.00107 -0.00568 51 Ru -0.01174 -0.01002 -0.00491 52 Ru -0.03728 -0.01837 0.01163 53 Ru -0.00672 0.00254 0.02666 54 Ru 0.00145 0.00866 1.63875 55 Ru 0.00965 -0.00082 -2.35669 56 Ru 0.00135 -0.12211 0.03367 57 Ru -0.02116 0.01097 -0.23204 58 Ru -0.00609 -0.00496 0.02147 59 Ru 0.00009 0.00191 -0.01741 60 Ru 0.00150 -0.00894 1.63951 61 Ru -0.00159 -0.01515 -2.39572 62 Ru 0.00254 0.09761 0.02503 63 Ru 0.02269 -0.00857 -0.19539 64 Ru 0.00348 0.00416 -0.00526 65 Ru -0.00356 0.01243 -0.01082 66 Ru -0.01183 0.00738 0.01892 67 O 0.01996 -0.01412 0.01976 68 O 0.00108 0.00349 0.04186 69 Ti 0.00106 0.00984 -0.03772 70 Ti -0.01085 -0.00953 -0.03923 71 Ti -0.00064 -0.01422 0.00777 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196085 -0.007649 20.144108 ( 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 0.056720 -0.012877 23.423081 ( 0.0000, 0.0000, 0.0000) 9 O 3.205606 -0.006775 22.828840 ( 0.0000, 0.0000, 0.0000) 10 O 1.238506 1.556246 21.447510 ( 0.0000, 0.0000, 0.0000) 11 O 5.158697 1.544488 21.445929 ( 0.0000, 0.0000, 0.0000) 12 O 0.076191 -0.005927 25.739161 ( 0.0000, 0.0000, 0.0000) 13 O 4.508568 1.581172 24.739603 ( 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 3.196893 3.078974 20.163699 ( 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 -0.021878 3.170147 23.450690 ( 0.0000, 0.0000, 0.0000) 23 O 3.203784 3.108214 22.677447 ( 0.0000, 0.0000, 0.0000) 24 O 1.252648 4.652868 21.403125 ( 0.0000, 0.0000, 0.0000) 25 O 5.136434 4.652758 21.399137 ( 0.0000, 0.0000, 0.0000) 26 O 0.066733 3.207785 25.938456 ( 0.0000, 0.0000, 0.0000) 27 O 3.926923 4.656692 25.057979 ( 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 3.196619 6.233570 20.163869 ( 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 -0.025286 6.129831 23.456170 ( 0.0000, 0.0000, 0.0000) 37 O 3.202408 6.203898 22.680720 ( 0.0000, 0.0000, 0.0000) 38 O 1.240519 7.751242 21.450576 ( 0.0000, 0.0000, 0.0000) 39 O 5.158085 7.759258 21.448423 ( 0.0000, 0.0000, 0.0000) 40 O 0.051879 6.103729 25.950038 ( 0.0000, 0.0000, 0.0000) 41 O 4.505291 7.734207 24.751704 ( 0.0000, 0.0000, 0.0000) 42 O 1.998142 7.659296 24.789590 ( 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 0.006515 -0.009565 21.476334 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196383 1.487499 21.403944 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.236494 -0.004351 24.843913 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.066532 1.578381 24.732213 ( 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 -0.004228 3.105737 21.444890 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195095 4.655926 21.341274 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.004182 6.202244 21.446701 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196620 7.821001 21.403247 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.063495 7.732076 24.738924 ( 0.0000, 0.0000, 0.0000) 67 O 3.227319 0.013523 26.566099 ( 0.0000, 0.0000, 0.0000) 68 O 1.999126 1.654611 24.782293 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.308224 6.412750 24.464719 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.308135 2.900565 24.462579 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.388092 4.657637 24.972326 ( 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 23:46:13 -3.21 +inf -524.584286 3 1 iter: 2 23:47:13 -2.50 -2.63 -532.821155 3 1 iter: 3 23:48:13 -2.72 -1.67 -524.451524 4 1 iter: 4 23:49:13 -3.40 -3.04 -524.456469 3 1 iter: 5 23:50:12 -4.01 -3.28 -524.452804 3 1 iter: 6 23:51:12 -4.55 -3.71 -524.450379 2 1 iter: 7 23:52:11 -4.86 -3.80 -524.449279 2 1 iter: 8 23:53:11 -5.01 -3.87 -524.453529 2 1 iter: 9 23:54:11 -5.52 -3.65 -524.449571 2 1 iter: 10 23:55:10 -5.77 -4.07 -524.450014 2 1 iter: 11 23:56:10 -5.90 -4.13 -524.449494 2 1 iter: 12 23:57:10 -6.03 -4.05 -524.449294 2 1 iter: 13 23:58:10 -6.36 -4.41 -524.449271 2 1 iter: 14 23:59:10 -6.58 -4.38 -524.450714 2 1 iter: 15 00:00:10 -6.93 -4.18 -524.449632 2 1 iter: 16 00:01:10 -7.09 -4.64 -524.449668 2 1 iter: 17 00:02:10 -7.41 -4.65 -524.449720 2 1 Converged after 17 iterations. Dipole moment: (-64.269084, -46.157160, -0.135825) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +440.803356 Potential: -594.167075 External: +0.000000 XC: -393.832197 Entropy (-ST): -1.623312 Local: +23.557852 -------------------------- Free energy: -525.261376 Extrapolated: -524.449720 Dipole-layer corrected work functions: 5.681908, 6.093990 eV Fermi level: -5.88795 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98482 0.48324 0 329 -5.92590 0.39584 0 330 -5.85308 0.27580 0 331 -5.83150 0.24167 1 328 -5.92681 0.39730 1 329 -5.90564 0.36274 1 330 -5.84227 0.25850 1 331 -5.82989 0.23920 Gap: 0.052 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00446 -0.00653 -0.30986 1 O -0.00040 0.00249 0.53047 2 O -0.44920 0.00089 -0.66148 3 O 0.45082 0.00096 -0.66183 4 O -0.00751 0.00323 -0.02721 5 O -0.01469 -0.03667 0.71072 6 O 0.01583 -0.00272 -0.03949 7 O -0.01956 0.00037 -0.04269 8 O -0.01074 -0.02032 0.01681 9 O -0.00267 0.00704 0.00883 10 O -0.01343 0.00199 0.00350 11 O 0.00046 -0.00272 0.00491 12 O -0.01556 -0.02341 0.00830 13 O 0.00123 0.01498 -0.00650 14 O -0.00453 -0.00232 -0.35259 15 O -0.00141 0.00864 0.47573 16 O -0.45471 -0.00001 -0.66521 17 O 0.44849 -0.00001 -0.66402 18 O -0.00051 -0.01133 0.00086 19 O 0.01311 -0.08864 0.48339 20 O -0.04687 -0.00431 0.00434 21 O 0.04676 -0.00467 0.00204 22 O 0.00369 -0.00823 -0.02301 23 O -0.00103 0.02358 0.00060 24 O -0.00363 -0.00891 0.01967 25 O -0.00343 -0.00168 0.01731 26 O -0.03075 -0.03196 0.05983 27 O -0.00531 -0.00822 -0.03188 28 O -0.00445 -0.00766 -0.35278 29 O -0.00127 -0.00733 0.47640 30 O -0.44929 -0.00095 -0.66158 31 O 0.45090 -0.00084 -0.66195 32 O 0.00151 0.00253 -0.00266 33 O 0.01517 0.02843 0.50366 34 O 0.01643 -0.00827 -0.04092 35 O -0.02033 -0.01169 -0.04449 36 O -0.01316 0.00781 0.02086 37 O -0.00452 -0.00304 -0.01388 38 O -0.01661 0.00661 0.00798 39 O 0.00365 0.00103 0.00246 40 O -0.01758 0.01583 -0.01244 41 O 0.01455 -0.00200 -0.01556 42 O -0.01281 -0.02503 0.03061 43 O 0.00059 0.00120 1.44161 44 O -0.00102 0.00515 1.41801 45 O -0.00120 -0.00119 1.41877 46 Ru -0.00143 -0.00015 1.61547 47 Ru -0.00194 0.01443 -2.39188 48 Ru 0.00493 -0.01530 -0.30684 49 Ru 0.02356 0.02612 -0.19976 50 Ru -0.00149 0.00488 0.01590 51 Ru 0.00175 -0.00056 0.00322 52 Ru -0.04145 -0.00340 0.03237 53 Ru 0.00238 0.00338 0.01263 54 Ru 0.00138 0.00883 1.63932 55 Ru 0.00943 -0.00110 -2.35429 56 Ru 0.00170 -0.12083 0.03149 57 Ru -0.02016 0.00988 -0.22888 58 Ru -0.00667 -0.00271 0.02596 59 Ru -0.00789 -0.00206 0.00588 60 Ru 0.00140 -0.00916 1.64007 61 Ru -0.00177 -0.01459 -2.39301 62 Ru 0.00148 0.09868 0.02517 63 Ru 0.02281 -0.00952 -0.19757 64 Ru 0.00027 -0.00133 0.01043 65 Ru 0.00340 -0.00611 -0.00567 66 Ru 0.00020 -0.02993 0.01645 67 O 0.02116 -0.01971 -0.00490 68 O -0.03828 0.01335 0.01913 69 Ti 0.00536 -0.01736 0.02984 70 Ti 0.01771 0.00754 0.03033 71 Ti -0.00820 -0.00415 0.01142 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195891 -0.007281 20.145204 ( 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 0.057848 -0.013114 23.423963 ( 0.0000, 0.0000, 0.0000) 9 O 3.205827 -0.006709 22.829180 ( 0.0000, 0.0000, 0.0000) 10 O 1.238364 1.557497 21.450036 ( 0.0000, 0.0000, 0.0000) 11 O 5.158854 1.544700 21.447129 ( 0.0000, 0.0000, 0.0000) 12 O 0.076541 -0.006293 25.739807 ( 0.0000, 0.0000, 0.0000) 13 O 4.508550 1.580009 24.740190 ( 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 3.196646 3.079105 20.164326 ( 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 -0.022685 3.169736 23.453229 ( 0.0000, 0.0000, 0.0000) 23 O 3.204073 3.109390 22.679518 ( 0.0000, 0.0000, 0.0000) 24 O 1.252259 4.652426 21.405805 ( 0.0000, 0.0000, 0.0000) 25 O 5.135992 4.652926 21.399741 ( 0.0000, 0.0000, 0.0000) 26 O 0.062032 3.206538 25.942887 ( 0.0000, 0.0000, 0.0000) 27 O 3.927241 4.656994 25.059658 ( 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 3.196177 6.232930 20.164041 ( 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 -0.027135 6.129716 23.457748 ( 0.0000, 0.0000, 0.0000) 37 O 3.201867 6.203282 22.681393 ( 0.0000, 0.0000, 0.0000) 38 O 1.240756 7.750796 21.452697 ( 0.0000, 0.0000, 0.0000) 39 O 5.158134 7.759314 21.448922 ( 0.0000, 0.0000, 0.0000) 40 O 0.047751 6.104454 25.951336 ( 0.0000, 0.0000, 0.0000) 41 O 4.505294 7.735839 24.751229 ( 0.0000, 0.0000, 0.0000) 42 O 1.998031 7.657507 24.790830 ( 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 0.006892 -0.009471 21.477252 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196468 1.488138 21.405100 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.236599 -0.004425 24.844496 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.066379 1.578236 24.733969 ( 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 -0.004575 3.106030 21.446497 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194688 4.655871 21.341996 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.004453 6.202207 21.448216 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196751 7.820605 21.403733 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.063169 7.731764 24.739866 ( 0.0000, 0.0000, 0.0000) 67 O 3.230184 0.012154 26.566384 ( 0.0000, 0.0000, 0.0000) 68 O 1.999116 1.655627 24.784771 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.309174 6.413036 24.465178 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.308876 2.900566 24.464207 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.389470 4.656451 24.975210 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:04:19 -3.44 +inf -524.453738 2 1 iter: 2 00:05:18 -3.16 -2.97 -525.899676 3 1 iter: 3 00:06:18 -3.37 -2.06 -524.452400 3 1 iter: 4 00:07:18 -4.27 -3.57 -524.454081 2 1 iter: 5 00:08:18 -4.64 -3.67 -524.449509 2 1 iter: 6 00:09:18 -5.15 -3.92 -524.451259 2 1 iter: 7 00:10:18 -5.60 -3.99 -524.451621 2 1 iter: 8 00:11:18 -5.65 -3.98 -524.450549 2 1 iter: 9 00:12:18 -5.93 -4.25 -524.449916 2 1 iter: 10 00:13:18 -6.37 -4.21 -524.451689 2 1 iter: 11 00:14:18 -6.29 -4.03 -524.449670 2 1 iter: 12 00:15:18 -6.56 -4.23 -524.450462 2 1 iter: 13 00:16:18 -6.80 -4.45 -524.450289 2 1 iter: 14 00:17:18 -7.29 -4.69 -524.450348 2 1 iter: 15 00:18:18 -7.56 -4.68 -524.450425 2 1 Converged after 15 iterations. Dipole moment: (-63.788146, -46.037058, -0.135240) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +440.509487 Potential: -593.926886 External: +0.000000 XC: -393.782375 Entropy (-ST): -1.623465 Local: +23.561082 -------------------------- Free energy: -525.262157 Extrapolated: -524.450425 Dipole-layer corrected work functions: 5.682159, 6.092465 eV Fermi level: -5.88731 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98398 0.48297 0 329 -5.92523 0.39578 0 330 -5.85281 0.27639 0 331 -5.83088 0.24171 1 328 -5.92631 0.39752 1 329 -5.90495 0.36266 1 330 -5.84151 0.25831 1 331 -5.82923 0.23916 Gap: 0.052 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00452 -0.00616 -0.31128 1 O -0.00034 0.00218 0.53183 2 O -0.44853 0.00104 -0.66117 3 O 0.45013 0.00112 -0.66144 4 O -0.00662 0.00045 -0.02878 5 O -0.01162 -0.03530 0.72299 6 O 0.01525 -0.00268 -0.03870 7 O -0.01934 0.00040 -0.04236 8 O -0.00995 -0.01322 0.02064 9 O -0.01133 0.00518 0.00864 10 O 0.00114 -0.00185 -0.00242 11 O -0.00460 -0.00444 0.00227 12 O -0.01064 -0.02447 0.00714 13 O 0.00030 0.01957 -0.01124 14 O -0.00446 -0.00178 -0.35396 15 O -0.00121 0.00890 0.47613 16 O -0.45398 0.00007 -0.66482 17 O 0.44777 0.00005 -0.66363 18 O 0.00082 -0.00962 -0.00207 19 O 0.01350 -0.08689 0.49938 20 O -0.04708 -0.00514 0.00424 21 O 0.04673 -0.00549 0.00205 22 O 0.00570 0.00433 -0.01571 23 O -0.00769 0.00297 -0.00636 24 O -0.00842 0.00135 0.00895 25 O -0.00169 -0.00350 0.01358 26 O 0.00796 -0.03265 0.02435 27 O -0.01994 -0.00827 -0.03304 28 O -0.00456 -0.00823 -0.35438 29 O -0.00102 -0.00760 0.47688 30 O -0.44854 -0.00113 -0.66124 31 O 0.45018 -0.00102 -0.66154 32 O 0.00220 0.00694 -0.00164 33 O 0.01784 0.02722 0.51990 34 O 0.01506 -0.00776 -0.03898 35 O -0.01947 -0.01109 -0.04327 36 O -0.00053 -0.00399 0.02648 37 O -0.00348 0.00627 -0.01073 38 O -0.01694 0.00619 -0.00934 39 O 0.00204 0.00211 -0.00098 40 O -0.02837 0.00581 -0.01161 41 O 0.01009 -0.01384 -0.02103 42 O -0.01351 -0.03260 0.04117 43 O 0.00058 0.00123 1.43828 44 O -0.00093 0.00548 1.41521 45 O -0.00117 -0.00150 1.41572 46 Ru -0.00142 -0.00027 1.61511 47 Ru -0.00205 0.01448 -2.39298 48 Ru 0.00500 -0.01437 -0.29276 49 Ru 0.02375 0.02637 -0.19518 50 Ru -0.00263 0.00623 0.00727 51 Ru -0.00410 -0.00031 0.00395 52 Ru -0.05359 -0.00327 0.02067 53 Ru 0.00497 0.01159 0.01901 54 Ru 0.00138 0.00933 1.63887 55 Ru 0.00917 -0.00062 -2.35614 56 Ru 0.00152 -0.11983 0.03933 57 Ru -0.02001 0.01010 -0.22355 58 Ru -0.00768 -0.00202 0.01153 59 Ru -0.00825 -0.00214 -0.00782 60 Ru 0.00143 -0.00954 1.63961 61 Ru -0.00195 -0.01494 -2.39437 62 Ru 0.00092 0.09756 0.02787 63 Ru 0.02295 -0.01041 -0.19317 64 Ru 0.00662 -0.00450 -0.00644 65 Ru -0.00158 -0.00313 -0.00440 66 Ru 0.00926 -0.02611 0.01420 67 O 0.01010 -0.02086 0.00853 68 O -0.03713 0.01218 0.00225 69 Ti 0.00015 -0.01777 0.02241 70 Ti 0.01051 0.00070 0.01695 71 Ti 0.01666 -0.01114 0.00401 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195754 -0.006855 20.145598 ( 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 0.057871 -0.013449 23.424663 ( 0.0000, 0.0000, 0.0000) 9 O 3.204970 -0.006921 22.829401 ( 0.0000, 0.0000, 0.0000) 10 O 1.238369 1.558521 21.452179 ( 0.0000, 0.0000, 0.0000) 11 O 5.158550 1.544842 21.448124 ( 0.0000, 0.0000, 0.0000) 12 O 0.075685 -0.006820 25.739916 ( 0.0000, 0.0000, 0.0000) 13 O 4.507944 1.579562 24.740384 ( 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 3.196463 3.079173 20.164824 ( 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 -0.022326 3.168788 23.455428 ( 0.0000, 0.0000, 0.0000) 23 O 3.203569 3.109945 22.680824 ( 0.0000, 0.0000, 0.0000) 24 O 1.251687 4.652168 21.408385 ( 0.0000, 0.0000, 0.0000) 25 O 5.135775 4.653013 21.400782 ( 0.0000, 0.0000, 0.0000) 26 O 0.058698 3.204931 25.946482 ( 0.0000, 0.0000, 0.0000) 27 O 3.928586 4.657044 25.058194 ( 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 3.195765 6.232536 20.164107 ( 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 -0.027245 6.129584 23.459685 ( 0.0000, 0.0000, 0.0000) 37 O 3.200869 6.203446 22.681482 ( 0.0000, 0.0000, 0.0000) 38 O 1.240769 7.750426 21.454067 ( 0.0000, 0.0000, 0.0000) 39 O 5.157968 7.759224 21.448865 ( 0.0000, 0.0000, 0.0000) 40 O 0.043995 6.104249 25.952269 ( 0.0000, 0.0000, 0.0000) 41 O 4.504863 7.736730 24.750703 ( 0.0000, 0.0000, 0.0000) 42 O 1.996904 7.654628 24.793266 ( 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 0.006969 -0.009334 21.477768 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196189 1.488490 21.405873 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.234830 -0.004993 24.845281 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.065848 1.578292 24.735872 ( 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 -0.004957 3.106029 21.448144 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194237 4.655863 21.342006 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.004434 6.202246 21.449174 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196686 7.820541 21.403584 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.062427 7.731319 24.741027 ( 0.0000, 0.0000, 0.0000) 67 O 3.232637 0.010583 26.567073 ( 0.0000, 0.0000, 0.0000) 68 O 1.998195 1.656687 24.787221 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.309790 6.413200 24.464908 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.309229 2.900252 24.464850 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.389649 4.655048 24.977278 ( 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 00:20:27 -3.50 +inf -524.467829 3 1 iter: 2 00:21:27 -3.60 -3.24 -524.899911 3 1 iter: 3 00:22:27 -3.87 -2.22 -524.450221 3 1 iter: 4 00:23:27 -4.56 -3.76 -524.453004 2 1 iter: 5 00:24:27 -5.16 -3.87 -524.451266 2 1 iter: 6 00:25:27 -5.51 -4.00 -524.451152 2 1 iter: 7 00:26:27 -5.69 -3.92 -524.451650 2 1 iter: 8 00:27:27 -6.19 -4.08 -524.451211 2 1 iter: 9 00:28:26 -6.29 -4.25 -524.451418 2 1 iter: 10 00:29:27 -6.24 -4.40 -524.451780 2 1 iter: 11 00:30:26 -6.71 -4.54 -524.450693 2 1 iter: 12 00:31:26 -7.06 -4.35 -524.451378 2 1 iter: 13 00:32:26 -7.33 -4.68 -524.451566 2 1 iter: 14 00:33:26 -7.56 -4.58 -524.451219 2 1 Converged after 14 iterations. Dipole moment: (-63.434904, -45.833324, -0.134486) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +440.431273 Potential: -593.867917 External: +0.000000 XC: -393.764234 Entropy (-ST): -1.623596 Local: +23.561458 -------------------------- Free energy: -525.263017 Extrapolated: -524.451219 Dipole-layer corrected work functions: 5.682731, 6.090749 eV Fermi level: -5.88674 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98309 0.48255 0 329 -5.92471 0.39587 0 330 -5.85268 0.27711 0 331 -5.83049 0.24197 1 328 -5.92576 0.39755 1 329 -5.90417 0.36230 1 330 -5.84074 0.25798 1 331 -5.82853 0.23897 Gap: 0.051 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00454 -0.00581 -0.31158 1 O -0.00041 0.00209 0.53300 2 O -0.44861 0.00081 -0.66195 3 O 0.45022 0.00093 -0.66217 4 O -0.00803 -0.00082 -0.02687 5 O -0.00937 -0.03298 0.72946 6 O 0.01522 -0.00227 -0.03879 7 O -0.01935 0.00054 -0.04270 8 O -0.00178 -0.00851 0.01812 9 O -0.01658 0.00775 0.01401 10 O 0.00457 -0.00656 -0.00329 11 O -0.00462 -0.00670 0.00233 12 O -0.00923 -0.02110 0.01902 13 O -0.00651 0.00467 -0.00789 14 O -0.00435 -0.00130 -0.35423 15 O -0.00108 0.00828 0.47697 16 O -0.45408 -0.00001 -0.66561 17 O 0.44794 -0.00006 -0.66439 18 O 0.00047 -0.00958 -0.00707 19 O 0.01292 -0.08558 0.51295 20 O -0.04694 -0.00549 0.00474 21 O 0.04637 -0.00591 0.00223 22 O 0.00369 0.01615 -0.01686 23 O -0.01024 -0.00229 -0.02184 24 O -0.01036 0.00560 -0.00144 25 O -0.00421 -0.00311 0.01108 26 O 0.00399 -0.03768 0.02953 27 O -0.02904 -0.01244 -0.02332 28 O -0.00465 -0.00875 -0.35416 29 O -0.00080 -0.00724 0.47717 30 O -0.44856 -0.00083 -0.66206 31 O 0.45028 -0.00073 -0.66230 32 O 0.00317 0.00833 -0.00539 33 O 0.01939 0.02505 0.52703 34 O 0.01449 -0.00755 -0.03804 35 O -0.01918 -0.01067 -0.04279 36 O -0.00045 -0.00800 0.01704 37 O 0.00018 0.00693 -0.01669 38 O -0.01649 0.01117 -0.02105 39 O 0.00533 0.00321 0.00044 40 O -0.03070 0.00928 -0.00223 41 O -0.00141 -0.01289 -0.02600 42 O -0.00883 -0.03918 0.05395 43 O 0.00054 0.00163 1.43699 44 O -0.00082 0.00469 1.41428 45 O -0.00108 -0.00121 1.41474 46 Ru -0.00142 -0.00006 1.61451 47 Ru -0.00216 0.01387 -2.39570 48 Ru 0.00513 -0.01237 -0.29222 49 Ru 0.02397 0.02632 -0.19183 50 Ru -0.00551 0.00508 0.01471 51 Ru -0.00037 -0.00253 0.00325 52 Ru -0.02801 0.00319 0.01012 53 Ru -0.00447 -0.00372 0.01229 54 Ru 0.00135 0.00882 1.63815 55 Ru 0.00880 -0.00060 -2.35778 56 Ru 0.00133 -0.12032 0.04124 57 Ru -0.01960 0.00954 -0.21881 58 Ru -0.00605 -0.00293 0.00193 59 Ru -0.00611 -0.00223 0.00610 60 Ru 0.00143 -0.00922 1.63877 61 Ru -0.00216 -0.01425 -2.39671 62 Ru 0.00026 0.09669 0.02660 63 Ru 0.02295 -0.01019 -0.19114 64 Ru -0.00132 -0.00406 0.00149 65 Ru -0.00222 -0.00125 0.00444 66 Ru 0.00365 -0.02851 0.00567 67 O 0.00871 -0.02760 0.01274 68 O -0.02288 0.00363 -0.00740 69 Ti -0.00148 -0.02225 0.02740 70 Ti -0.00105 0.00324 0.01994 71 Ti 0.01166 -0.01662 -0.00342 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194557 -0.004348 20.148625 ( 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 0.059994 -0.014810 23.430081 ( 0.0000, 0.0000, 0.0000) 9 O 3.198357 -0.008085 22.831997 ( 0.0000, 0.0000, 0.0000) 10 O 1.238423 1.565881 21.468175 ( 0.0000, 0.0000, 0.0000) 11 O 5.156543 1.545582 21.455758 ( 0.0000, 0.0000, 0.0000) 12 O 0.071527 -0.010738 25.742358 ( 0.0000, 0.0000, 0.0000) 13 O 4.503141 1.575203 24.741626 ( 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 3.195140 3.079813 20.167999 ( 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 -0.021399 3.164001 23.473508 ( 0.0000, 0.0000, 0.0000) 23 O 3.200560 3.112716 22.688953 ( 0.0000, 0.0000, 0.0000) 24 O 1.247256 4.650519 21.426085 ( 0.0000, 0.0000, 0.0000) 25 O 5.133928 4.653524 21.407880 ( 0.0000, 0.0000, 0.0000) 26 O 0.033179 3.192709 25.974756 ( 0.0000, 0.0000, 0.0000) 27 O 3.933855 4.657266 25.052972 ( 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 3.192828 6.230167 20.164599 ( 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 -0.030030 6.127422 23.474184 ( 0.0000, 0.0000, 0.0000) 37 O 3.194359 6.204867 22.681976 ( 0.0000, 0.0000, 0.0000) 38 O 1.240709 7.747952 21.464080 ( 0.0000, 0.0000, 0.0000) 39 O 5.157207 7.758758 21.449286 ( 0.0000, 0.0000, 0.0000) 40 O 0.015157 6.102546 25.960377 ( 0.0000, 0.0000, 0.0000) 41 O 4.501510 7.743998 24.745399 ( 0.0000, 0.0000, 0.0000) 42 O 1.990045 7.633203 24.812381 ( 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 0.007490 -0.008379 21.482307 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194238 1.490674 21.411555 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.225431 -0.008478 24.850836 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.062124 1.578129 24.751164 ( 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 -0.007877 3.106192 21.460146 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191075 4.655862 21.343461 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.004903 6.202214 21.457148 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196034 7.820090 21.404077 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.057408 7.727278 24.749462 ( 0.0000, 0.0000, 0.0000) 67 O 3.251254 -0.001911 26.572462 ( 0.0000, 0.0000, 0.0000) 68 O 1.993561 1.663347 24.805572 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.313946 6.413818 24.464400 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.310763 2.898705 24.470253 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.393305 4.643937 24.992895 ( 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 00:35:36 -1.79 +inf -524.545419 3 1 iter: 2 00:36:36 -2.36 -2.69 -529.554367 3 1 iter: 3 00:37:36 -2.82 -1.75 -524.469649 3 1 iter: 4 00:38:36 -3.33 -2.76 -524.453388 2 1 iter: 5 00:39:36 -3.81 -3.15 -524.459880 3 1 iter: 6 00:40:36 -4.01 -3.18 -524.457531 3 1 iter: 7 00:41:36 -4.31 -3.08 -524.449554 3 1 iter: 8 00:42:36 -4.50 -3.34 -524.450721 2 1 iter: 9 00:43:36 -4.73 -3.41 -524.446859 2 1 iter: 10 00:44:36 -4.64 -3.52 -524.452108 2 1 iter: 11 00:45:36 -5.13 -3.68 -524.448327 2 1 iter: 12 00:46:36 -5.55 -3.78 -524.449514 2 1 iter: 13 00:47:36 -5.83 -3.87 -524.448348 2 1 iter: 14 00:48:36 -6.00 -3.80 -524.450554 2 1 iter: 15 00:49:36 -6.20 -3.90 -524.447777 2 1 iter: 16 00:50:36 -6.51 -3.94 -524.448757 2 1 iter: 17 00:51:36 -6.45 -4.09 -524.449266 2 1 iter: 18 00:52:36 -6.32 -4.29 -524.448778 2 1 iter: 19 00:53:36 -6.66 -4.33 -524.448977 2 1 iter: 20 00:54:36 -6.63 -4.29 -524.449978 2 1 iter: 21 00:55:36 -7.10 -4.21 -524.449117 2 1 iter: 22 00:56:36 -7.13 -4.54 -524.448983 2 1 iter: 23 00:57:36 -7.27 -4.66 -524.449220 2 1 iter: 24 00:58:36 -7.46 -4.66 -524.448807 2 1 Converged after 24 iterations. Dipole moment: (-60.364897, -44.343281, -0.133235) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +439.173474 Potential: -592.868490 External: +0.000000 XC: -393.511834 Entropy (-ST): -1.623208 Local: +23.569646 -------------------------- Free energy: -525.260411 Extrapolated: -524.448807 Dipole-layer corrected work functions: 5.682333, 6.086558 eV Fermi level: -5.88445 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98118 0.48305 0 329 -5.92300 0.39680 0 330 -5.85281 0.28105 0 331 -5.82936 0.24378 1 328 -5.92465 0.39945 1 329 -5.90096 0.36079 1 330 -5.83720 0.25603 1 331 -5.82575 0.23822 Gap: 0.048 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00504 -0.00400 -0.31233 1 O -0.00056 0.00044 0.53765 2 O -0.44823 0.00081 -0.66207 3 O 0.44997 0.00113 -0.66190 4 O -0.00629 -0.00543 -0.02122 5 O 0.00118 -0.02069 0.77259 6 O 0.01311 -0.00050 -0.03964 7 O -0.01756 0.00163 -0.04686 8 O 0.03404 0.01960 0.01358 9 O -0.03763 0.01182 0.03320 10 O -0.00181 -0.11948 -0.07098 11 O -0.01243 -0.01761 0.00155 12 O -0.01957 -0.01746 0.09169 13 O -0.00099 -0.05107 0.00878 14 O -0.00376 0.00252 -0.35323 15 O -0.00011 0.00849 0.48027 16 O -0.45373 0.00010 -0.66563 17 O 0.44802 -0.00012 -0.66425 18 O 0.00020 -0.01426 -0.03516 19 O 0.00850 -0.07980 0.60029 20 O -0.04813 -0.00738 0.00377 21 O 0.04680 -0.00823 -0.00223 22 O -0.00597 0.09893 -0.05416 23 O -0.01408 -0.02200 -0.10253 24 O 0.01923 0.01350 -0.11021 25 O -0.00175 -0.00297 -0.01972 26 O -0.01666 -0.03128 -0.04036 27 O -0.10521 -0.04894 0.01563 28 O -0.00532 -0.01254 -0.35320 29 O 0.00090 -0.00752 0.47730 30 O -0.44767 -0.00084 -0.66219 31 O 0.44995 -0.00081 -0.66203 32 O 0.01369 0.02214 -0.01284 33 O 0.02723 0.01562 0.58522 34 O 0.01028 -0.00593 -0.03256 35 O -0.01634 -0.00833 -0.04305 36 O 0.01428 -0.01860 -0.11308 37 O 0.02641 0.00423 -0.03454 38 O -0.03247 0.02660 -0.09099 39 O 0.01789 0.01478 0.01372 40 O 0.04741 0.08687 0.09410 41 O -0.02246 -0.03782 -0.04222 42 O 0.02579 0.11425 0.01528 43 O 0.00057 0.00275 1.43792 44 O -0.00008 0.00473 1.41614 45 O -0.00047 -0.00271 1.41590 46 Ru -0.00142 0.00017 1.61547 47 Ru -0.00309 0.01243 -2.39145 48 Ru 0.00747 -0.00084 -0.26636 49 Ru 0.02439 0.02993 -0.17361 50 Ru -0.02846 -0.00540 0.05707 51 Ru 0.01137 -0.01689 -0.01151 52 Ru 0.11077 0.01892 -0.01071 53 Ru -0.06702 -0.05855 -0.00472 54 Ru 0.00126 0.00945 1.63895 55 Ru 0.00649 0.00097 -2.35358 56 Ru 0.00038 -0.12259 0.05893 57 Ru -0.01781 0.00588 -0.19456 58 Ru 0.01040 -0.00442 -0.03657 59 Ru -0.00741 -0.00182 0.06274 60 Ru 0.00148 -0.00997 1.63884 61 Ru -0.00375 -0.01364 -2.39144 62 Ru -0.00352 0.09124 0.02669 63 Ru 0.02208 -0.01274 -0.17666 64 Ru -0.02823 0.00526 0.02074 65 Ru -0.00318 0.01854 0.02787 66 Ru -0.04593 -0.05691 -0.01101 67 O -0.05374 -0.00323 0.00839 68 O -0.00400 -0.00153 0.00424 69 Ti -0.00552 -0.06057 0.03233 70 Ti -0.04086 0.02307 -0.01125 71 Ti -0.03898 -0.00307 -0.04170 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195276 -0.006209 20.145802 ( 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 0.058449 -0.013923 23.426550 ( 0.0000, 0.0000, 0.0000) 9 O 3.202627 -0.007101 22.830507 ( 0.0000, 0.0000, 0.0000) 10 O 1.238346 1.560080 21.456353 ( 0.0000, 0.0000, 0.0000) 11 O 5.157828 1.544885 21.450322 ( 0.0000, 0.0000, 0.0000) 12 O 0.074300 -0.008438 25.741073 ( 0.0000, 0.0000, 0.0000) 13 O 4.506481 1.578555 24.740557 ( 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 3.196113 3.079121 20.165508 ( 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 -0.021967 3.167997 23.460108 ( 0.0000, 0.0000, 0.0000) 23 O 3.202515 3.110554 22.682523 ( 0.0000, 0.0000, 0.0000) 24 O 1.250366 4.651777 21.413001 ( 0.0000, 0.0000, 0.0000) 25 O 5.135216 4.653071 21.402960 ( 0.0000, 0.0000, 0.0000) 26 O 0.051586 3.200854 25.954899 ( 0.0000, 0.0000, 0.0000) 27 O 3.928965 4.656701 25.056428 ( 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 3.195040 6.232146 20.164163 ( 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 -0.027959 6.128732 23.463839 ( 0.0000, 0.0000, 0.0000) 37 O 3.199093 6.204036 22.681389 ( 0.0000, 0.0000, 0.0000) 38 O 1.240299 7.749958 21.456368 ( 0.0000, 0.0000, 0.0000) 39 O 5.157856 7.759163 21.449049 ( 0.0000, 0.0000, 0.0000) 40 O 0.035640 6.103989 25.954700 ( 0.0000, 0.0000, 0.0000) 41 O 4.503950 7.738344 24.748605 ( 0.0000, 0.0000, 0.0000) 42 O 1.994853 7.648294 24.799634 ( 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 0.006916 -0.008985 21.479435 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195588 1.488884 21.407359 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231902 -0.005989 24.847136 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.064568 1.578095 24.740597 ( 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 -0.005868 3.105966 21.451628 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193199 4.655850 21.342509 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.004606 6.202193 21.451438 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196439 7.820528 21.403717 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.060934 7.729571 24.743641 ( 0.0000, 0.0000, 0.0000) 67 O 3.237879 0.006604 26.568843 ( 0.0000, 0.0000, 0.0000) 68 O 1.996382 1.658769 24.792584 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.310858 6.412902 24.465183 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.309529 2.899857 24.466362 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.390787 4.651617 24.981648 ( 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 01:00:45 -2.09 +inf -524.713734 3 1 iter: 2 01:01:45 -2.05 -2.44 -541.230499 3 1 iter: 3 01:02:45 -2.33 -1.54 -524.497418 4 1 iter: 4 01:03:48 -3.04 -2.76 -524.487459 3 1 iter: 5 01:04:48 -3.83 -3.02 -524.457263 3 1 iter: 6 01:05:48 -4.32 -3.28 -524.452207 2 1 iter: 7 01:06:48 -4.46 -3.17 -524.452890 2 1 iter: 8 01:07:48 -4.43 -3.34 -524.467674 2 1 iter: 9 01:08:48 -4.69 -3.16 -524.463943 2 1 iter: 10 01:09:47 -5.03 -3.28 -524.453578 3 1 iter: 11 01:10:47 -4.95 -3.34 -524.459156 3 1 iter: 12 01:11:47 -4.96 -3.48 -524.449193 2 1 iter: 13 01:12:46 -5.71 -3.46 -524.451310 2 1 iter: 14 01:13:46 -5.59 -3.77 -524.452563 2 1 iter: 15 01:14:46 -5.82 -4.06 -524.451094 2 1 iter: 16 01:15:46 -6.15 -3.82 -524.452970 2 1 iter: 17 01:16:46 -6.41 -4.16 -524.453552 2 1 iter: 18 01:17:46 -6.86 -4.17 -524.453134 2 1 iter: 19 01:18:46 -6.57 -4.23 -524.453015 2 1 iter: 20 01:19:46 -6.43 -4.53 -524.453614 2 1 iter: 21 01:20:46 -7.12 -4.48 -524.452836 2 1 iter: 22 01:21:46 -7.35 -4.57 -524.453171 2 1 iter: 23 01:22:46 -7.49 -4.87 -524.453188 2 1 Converged after 23 iterations. Dipole moment: (-62.589532, -45.345249, -0.134087) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +439.912176 Potential: -593.449616 External: +0.000000 XC: -393.665548 Entropy (-ST): -1.623112 Local: +23.561355 -------------------------- Free energy: -525.264744 Extrapolated: -524.453188 Dipole-layer corrected work functions: 5.682391, 6.089199 eV Fermi level: -5.88580 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98247 0.48298 0 329 -5.92404 0.39630 0 330 -5.85217 0.27782 0 331 -5.82973 0.24226 1 328 -5.92533 0.39838 1 329 -5.90302 0.36197 1 330 -5.83933 0.25725 1 331 -5.82741 0.23870 Gap: 0.051 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00464 -0.00566 -0.31212 1 O -0.00033 0.00155 0.53316 2 O -0.44800 0.00084 -0.66202 3 O 0.44968 0.00100 -0.66212 4 O -0.00825 -0.00334 -0.01979 5 O -0.00628 -0.02817 0.74052 6 O 0.01521 -0.00168 -0.03734 7 O -0.01973 0.00081 -0.04208 8 O 0.01044 -0.00365 0.01261 9 O -0.02141 0.00897 0.01655 10 O 0.01173 -0.01819 -0.00465 11 O -0.00569 -0.00878 0.00587 12 O -0.01167 -0.01718 0.03109 13 O -0.00779 -0.01074 -0.00090 14 O -0.00411 -0.00022 -0.35467 15 O -0.00087 0.00858 0.47746 16 O -0.45350 0.00008 -0.66558 17 O 0.44744 -0.00001 -0.66432 18 O -0.00049 -0.00650 -0.00905 19 O 0.01113 -0.08487 0.53384 20 O -0.04690 -0.00595 0.00634 21 O 0.04605 -0.00644 0.00315 22 O 0.00059 0.03577 -0.01742 23 O -0.01250 -0.01076 -0.02904 24 O -0.01003 0.01216 -0.01689 25 O -0.00767 -0.00221 0.00782 26 O -0.03074 -0.02283 0.01663 27 O -0.03164 -0.02044 -0.01256 28 O -0.00485 -0.00950 -0.35447 29 O -0.00046 -0.00741 0.47668 30 O -0.44785 -0.00092 -0.66212 31 O 0.44975 -0.00083 -0.66223 32 O 0.00484 0.00831 -0.00462 33 O 0.02123 0.02170 0.54031 34 O 0.01389 -0.00730 -0.03538 35 O -0.01917 -0.01017 -0.04158 36 O 0.00614 -0.01047 -0.01074 37 O 0.00499 0.00703 -0.01007 38 O -0.01048 0.01340 -0.03799 39 O 0.00441 0.00445 0.00499 40 O -0.01168 0.00451 0.02045 41 O -0.01609 -0.01435 -0.03251 42 O 0.00414 -0.02898 0.04961 43 O 0.00058 0.00174 1.43851 44 O -0.00065 0.00498 1.41579 45 O -0.00093 -0.00171 1.41599 46 Ru -0.00142 -0.00014 1.61366 47 Ru -0.00246 0.01364 -2.39396 48 Ru 0.00468 -0.00939 -0.28864 49 Ru 0.02470 0.02722 -0.18421 50 Ru -0.00948 -0.00101 0.02185 51 Ru -0.00015 -0.00863 -0.00682 52 Ru 0.01792 0.00490 0.00148 53 Ru -0.01744 -0.02416 0.00474 54 Ru 0.00133 0.00915 1.63740 55 Ru 0.00824 -0.00011 -2.35625 56 Ru 0.00098 -0.12149 0.04609 57 Ru -0.01880 0.00809 -0.21071 58 Ru 0.00317 -0.00259 -0.01402 59 Ru -0.00365 -0.00124 0.01481 60 Ru 0.00143 -0.00945 1.63773 61 Ru -0.00264 -0.01433 -2.39482 62 Ru -0.00094 0.09598 0.02823 63 Ru 0.02317 -0.01027 -0.18501 64 Ru -0.00905 -0.00157 0.00290 65 Ru -0.00561 0.00811 0.00740 66 Ru -0.00643 -0.02163 0.00308 67 O -0.00054 -0.03656 0.01398 68 O -0.00163 0.00273 -0.01015 69 Ti -0.00730 -0.02314 0.01179 70 Ti -0.01852 0.00214 -0.00155 71 Ti 0.00303 -0.02170 -0.00969 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ti O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195053 -0.006066 20.145690 ( 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 0.058791 -0.013974 23.427337 ( 0.0000, 0.0000, 0.0000) 9 O 3.201348 -0.007166 22.831082 ( 0.0000, 0.0000, 0.0000) 10 O 1.238394 1.560476 21.457917 ( 0.0000, 0.0000, 0.0000) 11 O 5.157441 1.544805 21.451253 ( 0.0000, 0.0000, 0.0000) 12 O 0.073743 -0.009217 25.741797 ( 0.0000, 0.0000, 0.0000) 13 O 4.505758 1.578172 24.740484 ( 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 3.195990 3.079108 20.165681 ( 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 -0.021869 3.168071 23.462145 ( 0.0000, 0.0000, 0.0000) 23 O 3.202018 3.110403 22.682764 ( 0.0000, 0.0000, 0.0000) 24 O 1.249771 4.651734 21.414518 ( 0.0000, 0.0000, 0.0000) 25 O 5.134987 4.653045 21.403876 ( 0.0000, 0.0000, 0.0000) 26 O 0.048444 3.199169 25.958269 ( 0.0000, 0.0000, 0.0000) 27 O 3.928588 4.656388 25.055856 ( 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 3.194802 6.232160 20.164212 ( 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 -0.028122 6.128220 23.465415 ( 0.0000, 0.0000, 0.0000) 37 O 3.198447 6.204499 22.681239 ( 0.0000, 0.0000, 0.0000) 38 O 1.240026 7.749838 21.456987 ( 0.0000, 0.0000, 0.0000) 39 O 5.157812 7.759156 21.449190 ( 0.0000, 0.0000, 0.0000) 40 O 0.032410 6.103604 25.955992 ( 0.0000, 0.0000, 0.0000) 41 O 4.503438 7.738850 24.747377 ( 0.0000, 0.0000, 0.0000) 42 O 1.994104 7.645639 24.802576 ( 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 0.006780 -0.008890 21.480209 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195243 1.488837 21.407744 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231072 -0.006445 24.848026 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.063932 1.577869 24.742771 ( 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 -0.006186 3.105900 21.452985 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192784 4.655867 21.342776 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.004727 6.202158 21.452314 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196234 7.820693 21.403840 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.060243 7.728681 24.744837 ( 0.0000, 0.0000, 0.0000) 67 O 3.239900 0.004707 26.569678 ( 0.0000, 0.0000, 0.0000) 68 O 1.995776 1.659496 24.794874 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.311095 6.412582 24.465259 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.309322 2.899771 24.466663 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.391419 4.650059 24.983232 ( 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 01:24:55 -3.59 +inf -524.446045 3 1 iter: 2 01:25:55 -3.67 -3.25 -524.805421 4 1 iter: 3 01:26:55 -3.79 -2.42 -524.478625 3 1 iter: 4 01:27:55 -4.43 -2.80 -524.455498 3 1 iter: 5 01:28:54 -5.09 -3.89 -524.455469 2 1 iter: 6 01:29:54 -5.52 -3.97 -524.453090 2 1 iter: 7 01:30:54 -6.07 -4.10 -524.454829 2 1 iter: 8 01:31:53 -5.97 -4.15 -524.453643 2 1 iter: 9 01:32:53 -6.40 -4.39 -524.453692 2 1 iter: 10 01:33:53 -6.55 -4.42 -524.453259 2 1 iter: 11 01:34:52 -6.68 -4.45 -524.454857 2 1 iter: 12 01:35:52 -6.89 -4.13 -524.453515 2 1 iter: 13 01:36:51 -7.38 -4.68 -524.453601 2 1 iter: 14 01:37:51 -7.81 -4.79 -524.453747 2 1 Converged after 14 iterations. Dipole moment: (-62.227592, -45.109738, -0.134086) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +439.648424 Potential: -593.242873 External: +0.000000 XC: -393.613640 Entropy (-ST): -1.623115 Local: +23.565898 -------------------------- Free energy: -525.265305 Extrapolated: -524.453747 Dipole-layer corrected work functions: 5.682101, 6.088907 eV Fermi level: -5.88550 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98235 0.48321 0 329 -5.92387 0.39650 0 330 -5.85207 0.27812 0 331 -5.82950 0.24236 1 328 -5.92523 0.39869 1 329 -5.90263 0.36181 1 330 -5.83898 0.25716 1 331 -5.82709 0.23865 Gap: 0.051 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00469 -0.00550 -0.31180 1 O -0.00025 0.00152 0.53412 2 O -0.44812 0.00084 -0.66161 3 O 0.44984 0.00102 -0.66168 4 O -0.00664 -0.00263 -0.01507 5 O -0.00696 -0.02656 0.74745 6 O 0.01505 -0.00148 -0.03865 7 O -0.01951 0.00125 -0.04417 8 O 0.01317 -0.00233 0.01842 9 O -0.01997 0.00740 0.01875 10 O 0.00756 -0.02617 -0.01013 11 O -0.00483 -0.01009 0.00622 12 O -0.01671 -0.01833 0.03560 13 O -0.00553 -0.01858 0.00314 14 O -0.00412 0.00014 -0.35403 15 O -0.00080 0.00865 0.47858 16 O -0.45371 0.00006 -0.66519 17 O 0.44768 -0.00003 -0.66390 18 O -0.00057 -0.00620 -0.00805 19 O 0.01029 -0.08517 0.54881 20 O -0.04739 -0.00593 0.00581 21 O 0.04665 -0.00645 0.00209 22 O -0.00058 0.03862 -0.01815 23 O -0.01192 -0.00888 -0.02878 24 O -0.00580 0.01126 -0.02684 25 O -0.00862 -0.00093 0.00271 26 O -0.03297 -0.00207 -0.00458 27 O -0.03007 -0.02288 -0.00629 28 O -0.00494 -0.00998 -0.35366 29 O -0.00029 -0.00752 0.47759 30 O -0.44792 -0.00091 -0.66172 31 O 0.44991 -0.00083 -0.66181 32 O 0.00641 0.00772 -0.00177 33 O 0.02088 0.02048 0.54927 34 O 0.01369 -0.00728 -0.03623 35 O -0.01897 -0.01041 -0.04350 36 O 0.00809 -0.01442 -0.02001 37 O 0.00604 0.00455 -0.00863 38 O -0.00953 0.01355 -0.04159 39 O 0.00247 0.00618 0.00821 40 O -0.00303 -0.00079 0.02964 41 O -0.01630 -0.01548 -0.02978 42 O 0.01102 -0.00699 0.03230 43 O 0.00061 0.00188 1.43914 44 O -0.00058 0.00501 1.41639 45 O -0.00086 -0.00191 1.41653 46 Ru -0.00143 -0.00004 1.61473 47 Ru -0.00262 0.01366 -2.39183 48 Ru 0.00524 -0.00857 -0.28960 49 Ru 0.02461 0.02746 -0.18093 50 Ru -0.01025 -0.00001 0.02141 51 Ru 0.00315 -0.01137 -0.00928 52 Ru 0.01485 0.00731 -0.00832 53 Ru -0.02120 -0.03156 -0.00541 54 Ru 0.00130 0.00918 1.63843 55 Ru 0.00808 -0.00009 -2.35407 56 Ru 0.00106 -0.12180 0.04849 57 Ru -0.01868 0.00770 -0.20653 58 Ru 0.00236 -0.00447 -0.02369 59 Ru -0.00292 -0.00102 0.01443 60 Ru 0.00142 -0.00956 1.63862 61 Ru -0.00287 -0.01435 -2.39247 62 Ru -0.00091 0.09576 0.02908 63 Ru 0.02300 -0.01023 -0.18262 64 Ru -0.01423 0.00011 0.00135 65 Ru -0.00446 0.01319 0.00618 66 Ru -0.00695 -0.01651 -0.00196 67 O -0.00409 -0.03206 0.01364 68 O 0.00115 0.00291 -0.00462 69 Ti -0.00790 -0.02163 0.00548 70 Ti -0.02266 -0.00408 -0.00888 71 Ti 0.00544 -0.02354 -0.00472 Writing to Ti-BCD248-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.304 4.303 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 553.984 553.984 1.1% | Hamiltonian: 21.717 0.005 0.0% | Atomic: 2.791 0.034 0.0% | XC Correction: 2.757 2.757 0.0% | Calculate atomic Hamiltonians: 0.341 0.341 0.0% | Communicate: 9.204 9.204 0.0% | Hartree integrate/restrict: 0.197 0.197 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.620 2.061 0.0% | Communicate bwd 0: 0.630 0.630 0.0% | Communicate bwd 1: 0.728 0.728 0.0% | Communicate fwd 0: 0.618 0.618 0.0% | Communicate fwd 1: 0.776 0.776 0.0% | fft: 0.363 0.363 0.0% | fft2: 0.443 0.443 0.0% | XC 3D grid: 3.536 3.536 0.0% | vbar: 0.023 0.023 0.0% | LCAO initialization: 48.859 4.565 0.0% | LCAO eigensolver: 21.843 0.023 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.773 6.773 0.0% | Orbital Layouts: 14.982 14.982 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.065 0.065 0.0% | LCAO to grid: 19.077 19.077 0.0% | Set positions (LCAO WFS): 3.375 2.707 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.336 0.336 0.0% | mktci: 0.327 0.327 0.0% | Redistribute: 0.050 0.050 0.0% | SCF-cycle: 49010.700 2.202 0.0% | Davidson: 48155.807 8993.134 17.5% |------| Apply hamiltonian: 1268.957 1268.957 2.5% || Subspace diag: 6996.228 0.532 0.0% | calc_h_matrix: 2771.913 1826.593 3.6% || Apply hamiltonian: 945.320 945.320 1.8% || diagonalize: 466.347 466.347 0.9% | rotate_psi: 3757.436 3757.436 7.3% |--| calc. matrices: 19567.101 13897.105 27.1% |----------| Apply hamiltonian: 5669.996 5669.996 11.1% |---| diagonalize: 4066.128 4066.128 7.9% |--| rotate_psi: 7264.258 7264.258 14.2% |-----| Density: 110.605 0.031 0.0% | Atomic density matrices: 19.995 19.995 0.0% | Mix: 4.674 4.674 0.0% | Multipole moments: 0.755 0.755 0.0% | Pseudo density: 85.150 85.132 0.2% | Symmetrize density: 0.019 0.019 0.0% | Hamiltonian: 531.167 0.128 0.0% | Atomic: 64.739 0.901 0.0% | XC Correction: 63.838 63.838 0.1% | Calculate atomic Hamiltonians: 8.124 8.124 0.0% | Communicate: 227.562 227.562 0.4% | Hartree integrate/restrict: 4.595 4.595 0.0% | Poisson: 136.907 50.455 0.1% | Communicate bwd 0: 15.770 15.770 0.0% | Communicate bwd 1: 17.614 17.614 0.0% | Communicate fwd 0: 15.032 15.032 0.0% | Communicate fwd 1: 19.007 19.007 0.0% | fft: 8.613 8.613 0.0% | fft2: 10.416 10.416 0.0% | XC 3D grid: 88.627 88.627 0.2% | vbar: 0.485 0.485 0.0% | Orthonormalize: 210.919 0.045 0.0% | calc_s_matrix: 35.707 35.707 0.1% | inverse-cholesky: 96.982 96.982 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 78.179 78.179 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1654.481 1654.481 3.2% || ------------------------------------------------------------------- Total: 51294.097 100.0% Memory usage: 489.67 MiB Date: Thu Dec 9 01:38:07 2021