___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node253.cluster Date: Thu Nov 25 02:11:55 2021 Arch: x86_64 Pid: 109458 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: -2860173.913566 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: 83.74 MiB Calculator: 226.92 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 219.50 MiB Arrays psit_nG: 144.14 MiB Eigensolver: 74.30 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 410 Bands to converge: occupied states only Number of valence electrons: 676 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set O ORu O O O Ti Ti O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192223 -0.000273 20.171778 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.192193 3.108995 20.171937 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 1.998374 4.682946 24.614540 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.204165 6.217448 20.182013 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 41 O 0.003138 6.216907 25.814199 ( 0.0000, 0.0000, 0.0000) 42 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 43 O 1.999031 7.751599 24.617311 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.242969 0.018029 24.760681 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030854 1.555053 24.737207 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.242174 3.092076 24.760342 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 69 O 3.253471 6.209818 26.530273 ( 0.0000, 0.0000, 0.0000) 70 O 2.897006 0.285831 26.395060 ( 0.0000, 0.0000, 0.0000) 71 O 1.998374 1.582946 24.614540 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.206120 6.217839 24.829748 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.028857 4.672997 24.677563 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:14:07 +0.44 +inf -686.236633 3 1 iter: 2 02:15:11 +1.77 -1.02 -1916.320694 28 1 iter: 3 02:16:14 +0.12 -0.63 -576.357546 36 1 iter: 4 02:17:12 +1.19 -1.12 -686.778159 32 1 iter: 5 02:18:12 +1.03 -1.04 -620.177360 4 1 iter: 6 02:19:12 +0.18 -1.14 -555.384350 36 1 iter: 7 02:20:12 -0.19 -1.31 -566.033781 38 1 iter: 8 02:21:12 -0.88 -1.28 -552.248610 36 1 iter: 9 02:22:12 -0.37 -1.33 -541.538060 37 1 iter: 10 02:23:12 -0.91 -1.41 -538.604244 4 1 iter: 11 02:24:12 -0.99 -1.44 -534.677646 4 1 iter: 12 02:25:13 -1.19 -1.51 -533.737974 4 1 iter: 13 02:26:12 -1.26 -1.55 -532.846491 4 1 iter: 14 02:27:13 -1.28 -1.59 -532.379267 4 1 iter: 15 02:28:13 -1.50 -1.68 -532.108282 4 1 iter: 16 02:29:13 -1.75 -1.73 -556.138673 3 1 iter: 17 02:30:13 -1.66 -1.40 -533.103098 4 1 iter: 18 02:31:13 -2.03 -1.74 -533.305398 4 1 iter: 19 02:32:13 -2.22 -1.81 -532.872377 3 1 iter: 20 02:33:13 -2.25 -1.90 -533.510863 36 1 iter: 21 02:34:13 -2.50 -1.88 -531.976746 3 1 iter: 22 02:35:13 -2.63 -2.21 -531.803454 3 1 iter: 23 02:36:13 -2.93 -2.38 -532.688668 3 1 iter: 24 02:37:13 -2.97 -2.04 -531.746407 3 1 iter: 25 02:38:13 -3.58 -2.64 -531.726951 2 1 iter: 26 02:39:14 -3.72 -2.70 -531.737930 3 1 iter: 27 02:40:14 -3.69 -2.68 -531.723289 2 1 iter: 28 02:41:14 -3.85 -2.83 -531.726646 3 1 iter: 29 02:42:14 -3.92 -2.83 -531.732560 3 1 iter: 30 02:43:14 -4.03 -2.88 -531.725672 2 1 iter: 31 02:44:14 -4.14 -3.01 -531.730672 2 1 iter: 32 02:45:14 -4.60 -3.01 -531.724402 3 1 iter: 33 02:46:14 -5.07 -3.19 -531.724473 3 1 iter: 34 02:47:14 -4.78 -3.18 -531.720345 3 1 iter: 35 02:48:14 -5.25 -3.40 -531.722517 3 1 iter: 36 02:49:14 -4.98 -3.37 -531.720640 3 1 iter: 37 02:50:14 -5.24 -3.60 -531.720554 3 1 iter: 38 02:51:08 -5.12 -3.65 -531.722309 2 1 iter: 39 02:52:01 -5.52 -3.41 -531.720414 2 1 iter: 40 02:52:55 -5.80 -3.78 -531.720633 2 1 iter: 41 02:53:48 -5.51 -3.65 -531.723057 3 1 iter: 42 02:54:41 -5.81 -3.49 -531.720255 3 1 iter: 43 02:55:34 -6.39 -4.18 -531.720386 2 1 iter: 44 02:56:27 -6.63 -4.25 -531.720486 2 1 iter: 45 02:57:20 -6.60 -4.27 -531.720456 2 1 iter: 46 02:58:13 -6.95 -4.37 -531.720489 2 1 iter: 47 02:59:06 -7.30 -4.38 -531.720452 2 1 iter: 48 02:59:59 -7.37 -4.51 -531.720288 2 1 iter: 49 03:00:52 -7.56 -4.50 -531.720426 2 1 Converged after 49 iterations. Dipole moment: (-79.271907, -61.509703, -0.489154) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.096350 Potential: -587.625641 External: +0.000000 XC: -393.559771 Entropy (-ST): -1.850037 Local: +24.293654 -------------------------- Free energy: -532.645445 Extrapolated: -531.720426 Dipole-layer corrected work functions: 5.682767, 7.166817 eV Fermi level: -6.42479 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.50459 0.45969 0 337 -6.47769 0.41949 0 338 -6.44878 0.37312 0 339 -6.36447 0.23574 1 336 -6.50838 0.46506 1 337 -6.44515 0.36714 1 338 -6.43048 0.34281 1 339 -6.38992 0.27580 Gap: 0.038 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00016 -0.00328 -0.31453 1 O 0.00115 -0.01358 0.44183 2 O -0.45407 -0.00246 -0.65242 3 O 0.45698 -0.00253 -0.65230 4 O -0.00031 0.10571 -0.14840 5 O -0.05222 -0.02326 0.32640 6 O -0.02813 -0.00646 -0.02273 7 O 0.02141 -0.00409 -0.04664 8 O -0.33950 -0.28411 0.12580 9 O 0.08945 -0.03779 -0.30090 10 O -0.08366 0.00206 -0.02539 11 O 0.01889 -0.01800 -0.02665 12 O -0.69364 -0.26517 -0.82953 13 O 0.55972 0.10904 0.93818 14 O -0.00224 -0.00890 -0.34652 15 O -0.00507 0.00719 0.46917 16 O -0.45236 -0.00181 -0.65305 17 O 0.45167 -0.00228 -0.65159 18 O 0.03020 0.05275 -0.15525 19 O -0.04977 0.02072 0.35449 20 O -0.04049 -0.01503 -0.02425 21 O 0.04160 -0.00281 -0.02102 22 O -0.37996 -0.23187 -1.00343 23 O 0.11058 0.41261 0.23271 24 O -0.03179 0.02460 -0.01409 25 O 0.03392 0.02481 -0.05478 26 O -0.45128 -0.20702 0.81254 27 O 0.80425 -0.90323 0.57713 28 O -0.73189 -1.03523 0.40284 29 O 0.00048 0.01741 -0.36505 30 O -0.00464 0.00522 0.48730 31 O -0.45302 0.00344 -0.65088 32 O 0.45656 0.00492 -0.65165 33 O -0.04163 -0.11206 0.05258 34 O -0.06697 0.02099 0.28992 35 O -0.03216 0.01790 -0.00464 36 O 0.03367 0.00487 -0.01160 37 O -0.08374 0.51900 -0.69753 38 O 0.07997 0.02721 -2.03775 39 O -0.05820 -0.01780 -0.01028 40 O 0.06120 -0.03368 -0.03132 41 O -0.03724 0.49761 -0.18787 42 O 0.85603 0.95537 0.38610 43 O -0.85212 0.74425 -0.05021 44 O 0.00119 -0.00490 1.42207 45 O -0.00168 0.00209 1.42008 46 O 0.00018 0.00206 1.42237 47 Ru -0.00143 0.00261 1.62398 48 Ru -0.00216 0.01063 -2.37584 49 Ru -0.00109 0.02903 0.26973 50 Ru 0.01883 0.03495 -0.33852 51 Ru -0.00323 0.02625 0.01048 52 Ru 0.10863 -0.23099 0.65386 53 Ru -0.47675 -1.77059 0.07481 54 Ru 0.95673 0.77354 -0.60509 55 Ru -0.00221 -0.00016 1.63429 56 Ru 0.00328 -0.00053 -2.37237 57 Ru 0.01436 0.00020 0.31787 58 Ru 0.01520 -0.02629 -0.32952 59 Ru -0.04451 -0.15415 0.10197 60 Ru 0.08124 0.24514 0.74719 61 Ru -0.74594 1.68072 -3.85807 62 Ru -0.00228 -0.00199 1.63960 63 Ru -0.00577 -0.00965 -2.36277 64 Ru 0.02095 -0.03035 0.28367 65 Ru 0.00524 -0.01958 -0.34246 66 Ru 0.07020 0.09657 0.02589 67 Ru 0.02323 -0.21220 0.36966 68 Ru 0.51747 -0.52863 0.49055 69 O 0.01764 0.01304 -0.21443 70 O 0.68579 -0.68041 0.70914 71 O -0.52906 1.05349 0.03271 72 Ti 0.15596 -0.59723 1.99829 73 Ti 0.19583 -0.02800 1.50632 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192220 0.000716 20.170389 ( 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 0.065068 0.031302 23.378917 ( 0.0000, 0.0000, 0.0000) 9 O 3.183391 0.031668 22.715424 ( 0.0000, 0.0000, 0.0000) 10 O 1.243496 1.554335 21.387937 ( 0.0000, 0.0000, 0.0000) 11 O 5.148548 1.554175 21.421540 ( 0.0000, 0.0000, 0.0000) 12 O 0.126830 0.006726 25.774877 ( 0.0000, 0.0000, 0.0000) 13 O 4.466674 1.556050 24.601186 ( 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 3.192476 3.109489 20.170484 ( 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 0.064906 3.072172 23.368291 ( 0.0000, 0.0000, 0.0000) 23 O 3.183307 3.080425 22.719485 ( 0.0000, 0.0000, 0.0000) 24 O 1.235826 4.663301 21.408881 ( 0.0000, 0.0000, 0.0000) 25 O 5.144827 4.650888 21.431678 ( 0.0000, 0.0000, 0.0000) 26 O 0.130553 3.097286 25.793200 ( 0.0000, 0.0000, 0.0000) 27 O 4.458509 4.632264 24.597545 ( 0.0000, 0.0000, 0.0000) 28 O 1.991524 4.673257 24.618310 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.203775 6.216399 20.182505 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.011515 6.222843 23.358472 ( 0.0000, 0.0000, 0.0000) 38 O 3.193373 6.217283 22.691496 ( 0.0000, 0.0000, 0.0000) 39 O 1.235656 7.771917 21.408898 ( 0.0000, 0.0000, 0.0000) 40 O 5.144989 7.784119 21.431874 ( 0.0000, 0.0000, 0.0000) 41 O 0.002789 6.221564 25.812441 ( 0.0000, 0.0000, 0.0000) 42 O 4.458189 7.802638 24.597563 ( 0.0000, 0.0000, 0.0000) 43 O 1.991056 7.758564 24.616841 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000207 0.005215 21.423802 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183367 1.552077 21.438724 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.238507 0.001458 24.761381 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.039808 1.562292 24.731544 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000515 3.102366 21.424546 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185300 4.670349 21.455979 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.235193 3.107806 24.724234 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.011007 6.218467 21.415958 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184724 7.765032 21.452524 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033737 7.756010 24.681782 ( 0.0000, 0.0000, 0.0000) 69 O 3.253636 6.209940 26.528266 ( 0.0000, 0.0000, 0.0000) 70 O 2.903424 0.279463 26.401697 ( 0.0000, 0.0000, 0.0000) 71 O 1.993422 1.592806 24.614846 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.207580 6.212249 24.848450 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.030690 4.672735 24.691661 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:03:04 -1.72 +inf -532.870423 3 1 iter: 2 03:03:57 -1.53 -2.16 -596.347167 36 1 iter: 3 03:04:50 -1.86 -1.29 -532.858019 33 1 iter: 4 03:05:43 -2.36 -2.22 -532.278434 4 1 iter: 5 03:06:36 -3.04 -2.59 -532.201180 3 1 iter: 6 03:07:37 -3.33 -2.92 -532.207905 3 1 iter: 7 03:08:41 -4.01 -2.85 -532.190753 3 1 iter: 8 03:09:45 -3.89 -3.14 -532.256572 3 1 iter: 9 03:10:48 -4.08 -2.61 -532.186036 2 1 iter: 10 03:11:52 -4.23 -3.10 -532.179788 3 1 iter: 11 03:12:56 -4.49 -3.30 -532.184329 3 1 iter: 12 03:14:00 -4.63 -3.17 -532.181070 3 1 iter: 13 03:15:04 -4.54 -3.21 -532.178682 3 1 iter: 14 03:16:08 -4.95 -3.65 -532.179102 3 1 iter: 15 03:17:12 -5.02 -3.46 -532.178601 2 1 iter: 16 03:18:15 -5.19 -3.80 -532.179373 2 1 iter: 17 03:19:19 -5.70 -3.49 -532.179048 3 1 iter: 18 03:20:23 -5.85 -3.66 -532.178245 3 1 iter: 19 03:21:26 -5.87 -3.85 -532.178756 3 1 iter: 20 03:22:30 -5.86 -3.95 -532.178380 2 1 iter: 21 03:23:33 -5.94 -4.06 -532.178557 2 1 iter: 22 03:24:37 -5.82 -4.12 -532.178774 2 1 iter: 23 03:25:41 -6.18 -3.90 -532.178961 2 1 iter: 24 03:26:45 -6.11 -3.88 -532.178362 2 1 iter: 25 03:27:48 -6.30 -4.25 -532.178683 2 1 iter: 26 03:28:52 -6.59 -4.18 -532.178557 2 1 iter: 27 03:29:56 -6.75 -4.35 -532.178581 2 1 iter: 28 03:30:58 -6.70 -4.38 -532.178562 2 1 iter: 29 03:31:58 -6.79 -4.30 -532.178787 2 1 iter: 30 03:32:58 -6.82 -4.03 -532.178411 2 1 iter: 31 03:33:58 -7.20 -4.57 -532.178534 2 1 iter: 32 03:34:58 -7.20 -4.69 -532.178468 2 1 iter: 33 03:35:59 -7.24 -4.75 -532.178477 2 1 iter: 34 03:36:59 -7.35 -4.64 -532.178473 2 1 iter: 35 03:37:59 -7.62 -4.77 -532.178511 2 1 Converged after 35 iterations. Dipole moment: (-79.464380, -60.367078, -0.484812) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.732604 Potential: -588.299984 External: +0.000000 XC: -394.079263 Entropy (-ST): -1.821623 Local: +24.378943 -------------------------- Free energy: -533.089323 Extrapolated: -532.178511 Dipole-layer corrected work functions: 5.684360, 7.155240 eV Fermi level: -6.41980 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.50040 0.46083 0 337 -6.47264 0.41941 0 338 -6.44650 0.37757 0 339 -6.35973 0.23613 1 336 -6.50179 0.46281 1 337 -6.43566 0.35972 1 338 -6.42263 0.33805 1 339 -6.38319 0.27299 Gap: 0.038 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00045 -0.00447 -0.31237 1 O 0.00069 -0.01510 0.45801 2 O -0.45790 -0.00256 -0.66043 3 O 0.46065 -0.00249 -0.66013 4 O 0.00426 0.08862 -0.08091 5 O -0.04829 -0.01792 0.32652 6 O -0.02530 -0.00441 -0.03147 7 O 0.01857 -0.00258 -0.05523 8 O -0.28865 -0.26979 0.09626 9 O 0.06885 -0.04852 -0.17420 10 O -0.05636 -0.01014 0.00350 11 O 0.01030 -0.02783 -0.00958 12 O -0.64814 -0.20283 -0.81726 13 O 0.28152 0.11554 0.82148 14 O -0.00195 -0.00782 -0.34491 15 O -0.00452 0.00826 0.47651 16 O -0.45597 -0.00213 -0.66021 17 O 0.45549 -0.00263 -0.65903 18 O 0.03181 0.02284 -0.08882 19 O -0.04969 0.01764 0.36181 20 O -0.03819 -0.01578 -0.03042 21 O 0.03885 -0.00363 -0.02817 22 O -0.33758 -0.16184 -0.77330 23 O 0.09560 0.40345 0.24643 24 O -0.02289 0.01761 -0.00051 25 O 0.03666 0.02189 -0.03988 26 O -0.42393 -0.07880 0.75022 27 O 0.70378 -0.71362 0.49903 28 O -0.66072 -0.89290 0.35183 29 O 0.00047 0.01762 -0.36283 30 O -0.00414 0.00530 0.50026 31 O -0.45676 0.00390 -0.65832 32 O 0.46000 0.00520 -0.65898 33 O -0.04202 -0.08862 0.08110 34 O -0.06455 0.01977 0.29020 35 O -0.03199 0.01640 -0.00504 36 O 0.03405 0.00360 -0.01174 37 O -0.08016 0.41971 -0.49745 38 O 0.08778 0.02939 -1.67067 39 O -0.04535 -0.00022 -0.00897 40 O 0.05931 -0.01580 -0.03321 41 O -0.01294 0.31345 -0.06259 42 O 0.57981 0.68539 0.36404 43 O -0.58601 0.51746 -0.04245 44 O 0.00066 -0.00521 1.41526 45 O -0.00149 0.00269 1.41436 46 O 0.00040 0.00128 1.41548 47 Ru -0.00156 0.00311 1.62313 48 Ru -0.00151 0.00871 -2.38901 49 Ru -0.00062 0.04330 0.27719 50 Ru 0.01965 0.03496 -0.33956 51 Ru -0.02088 0.00310 0.01611 52 Ru 0.09348 -0.18140 0.41063 53 Ru -0.36941 -1.21275 0.26178 54 Ru 0.70177 0.58280 -0.57913 55 Ru -0.00212 -0.00090 1.63401 56 Ru 0.00223 0.00232 -2.38376 57 Ru 0.01301 0.00032 0.34770 58 Ru 0.01557 -0.02820 -0.33249 59 Ru -0.04427 -0.10900 -0.01817 60 Ru 0.07163 0.15099 0.41105 61 Ru -0.48738 1.12396 -3.52775 62 Ru -0.00233 -0.00182 1.63798 63 Ru -0.00516 -0.01094 -2.37597 64 Ru 0.01865 -0.03704 0.28820 65 Ru 0.00551 -0.01837 -0.34669 66 Ru 0.05633 0.07753 -0.02172 67 Ru 0.03229 -0.11699 0.17769 68 Ru 0.36425 -0.18399 0.26260 69 O -0.00038 0.00453 0.04945 70 O 0.66556 -0.63994 0.40532 71 O -0.32695 0.80384 0.06503 72 Ti 0.17699 -0.42359 1.60409 73 Ti 0.12119 -0.04160 1.42895 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192279 0.001652 20.169673 ( 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 0.062007 0.028353 23.379904 ( 0.0000, 0.0000, 0.0000) 9 O 3.184099 0.031102 22.713832 ( 0.0000, 0.0000, 0.0000) 10 O 1.242945 1.554191 21.388052 ( 0.0000, 0.0000, 0.0000) 11 O 5.148639 1.553841 21.421479 ( 0.0000, 0.0000, 0.0000) 12 O 0.119776 0.004646 25.765862 ( 0.0000, 0.0000, 0.0000) 13 O 4.469053 1.557347 24.609970 ( 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 3.192832 3.109662 20.169676 ( 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 0.061281 3.070566 23.360340 ( 0.0000, 0.0000, 0.0000) 23 O 3.184326 3.084867 22.722250 ( 0.0000, 0.0000, 0.0000) 24 O 1.235596 4.663478 21.408911 ( 0.0000, 0.0000, 0.0000) 25 O 5.145240 4.651123 21.431276 ( 0.0000, 0.0000, 0.0000) 26 O 0.125932 3.096754 25.801340 ( 0.0000, 0.0000, 0.0000) 27 O 4.466033 4.624866 24.602863 ( 0.0000, 0.0000, 0.0000) 28 O 1.984398 4.663750 24.622069 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.203309 6.215480 20.183478 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.010637 6.227226 23.353495 ( 0.0000, 0.0000, 0.0000) 38 O 3.194366 6.217614 22.673975 ( 0.0000, 0.0000, 0.0000) 39 O 1.235188 7.771962 21.408802 ( 0.0000, 0.0000, 0.0000) 40 O 5.145640 7.783991 21.431502 ( 0.0000, 0.0000, 0.0000) 41 O 0.002710 6.224546 25.812080 ( 0.0000, 0.0000, 0.0000) 42 O 4.463876 7.809510 24.601534 ( 0.0000, 0.0000, 0.0000) 43 O 1.985274 7.763692 24.616392 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000485 0.005188 21.423995 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184361 1.550200 21.442625 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.234702 -0.010489 24.764774 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.046901 1.568239 24.725201 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001005 3.101279 21.424026 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186068 4.671771 21.459638 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.230482 3.118773 24.686056 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.010420 6.219275 21.415591 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185105 7.763989 21.453982 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.037363 7.754887 24.684085 ( 0.0000, 0.0000, 0.0000) 69 O 3.253584 6.209968 26.529513 ( 0.0000, 0.0000, 0.0000) 70 O 2.910739 0.272486 26.405378 ( 0.0000, 0.0000, 0.0000) 71 O 1.990339 1.601043 24.615651 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.209595 6.208020 24.865163 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.031834 4.672239 24.707275 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:40:26 -1.79 +inf -536.096832 3 1 iter: 2 03:41:27 -0.70 -1.83 -786.376445 36 1 iter: 3 03:42:27 -1.30 -1.00 -544.854277 37 1 iter: 4 03:43:27 -1.58 -1.59 -533.010560 4 1 iter: 5 03:44:27 -2.18 -2.29 -532.690939 4 1 iter: 6 03:45:27 -2.66 -2.51 -532.599090 4 1 iter: 7 03:46:27 -2.97 -2.67 -532.638681 3 1 iter: 8 03:47:27 -3.45 -2.58 -532.568501 3 1 iter: 9 03:48:27 -3.54 -2.89 -532.568606 3 1 iter: 10 03:49:27 -3.93 -2.76 -532.546581 2 1 iter: 11 03:50:28 -4.00 -2.96 -532.534222 3 1 iter: 12 03:51:29 -4.23 -3.29 -532.534141 3 1 iter: 13 03:52:29 -4.36 -3.21 -532.534363 3 1 iter: 14 03:53:30 -4.37 -3.32 -532.535829 3 1 iter: 15 03:54:29 -4.72 -3.20 -532.530525 3 1 iter: 16 03:55:30 -4.83 -3.72 -532.530855 2 1 iter: 17 03:56:30 -5.17 -3.82 -532.531000 2 1 iter: 18 03:57:30 -5.27 -3.72 -532.530119 3 1 iter: 19 03:58:30 -5.75 -3.90 -532.530760 3 1 iter: 20 03:59:30 -5.86 -3.93 -532.530645 2 1 iter: 21 04:00:30 -6.03 -3.93 -532.530295 2 1 iter: 22 04:01:30 -6.24 -4.07 -532.530388 2 1 iter: 23 04:02:30 -6.35 -4.13 -532.530397 2 1 iter: 24 04:03:30 -6.32 -4.23 -532.530185 2 1 iter: 25 04:04:30 -6.55 -3.94 -532.530557 2 1 iter: 26 04:05:30 -6.65 -4.10 -532.530264 2 1 iter: 27 04:06:30 -6.83 -4.33 -532.530351 2 1 iter: 28 04:07:31 -6.84 -4.22 -532.530414 2 1 iter: 29 04:08:31 -7.01 -4.46 -532.530473 2 1 iter: 30 04:09:31 -7.25 -4.59 -532.530489 2 1 iter: 31 04:10:31 -6.92 -4.68 -532.530790 2 1 iter: 32 04:11:32 -7.39 -4.47 -532.530583 2 1 iter: 33 04:12:32 -7.90 -4.66 -532.530619 2 1 Converged after 33 iterations. Dipole moment: (-79.455094, -59.461514, -0.480755) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.731261 Potential: -590.045504 External: +0.000000 XC: -394.692523 Entropy (-ST): -1.796944 Local: +24.374619 -------------------------- Free energy: -533.429091 Extrapolated: -532.530619 Dipole-layer corrected work functions: 5.683739, 7.142308 eV Fermi level: -6.41302 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.49652 0.46494 0 337 -6.46645 0.42032 0 338 -6.43996 0.37796 0 339 -6.35395 0.23765 1 336 -6.49442 0.46197 1 337 -6.42786 0.35801 1 338 -6.41421 0.33531 1 339 -6.37363 0.26851 Gap: 0.038 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00067 -0.00555 -0.31136 1 O 0.00029 -0.01704 0.46937 2 O -0.45739 -0.00258 -0.66049 3 O 0.46001 -0.00247 -0.66007 4 O 0.00805 0.06997 -0.04312 5 O -0.04591 -0.01326 0.32613 6 O -0.02341 -0.00236 -0.03663 7 O 0.01674 -0.00087 -0.06000 8 O -0.23701 -0.23896 0.05788 9 O 0.05531 -0.04920 -0.08279 10 O -0.03907 -0.01868 0.02208 11 O 0.00383 -0.03458 -0.00192 12 O -0.59702 -0.13421 -0.73088 13 O 0.13810 0.12205 0.65004 14 O -0.00176 -0.00766 -0.34498 15 O -0.00406 0.00939 0.47878 16 O -0.45513 -0.00233 -0.65949 17 O 0.45486 -0.00291 -0.65853 18 O 0.03202 -0.00256 -0.05491 19 O -0.04977 0.01338 0.35998 20 O -0.03709 -0.01630 -0.03279 21 O 0.03739 -0.00450 -0.03156 22 O -0.30504 -0.14877 -0.58140 23 O 0.08218 0.35591 0.14848 24 O -0.01957 0.01233 0.00078 25 O 0.04027 0.02085 -0.03855 26 O -0.41231 -0.03649 0.65046 27 O 0.60256 -0.59190 0.44110 28 O -0.50604 -0.70711 0.27704 29 O 0.00043 0.01829 -0.36192 30 O -0.00369 0.00557 0.50777 31 O -0.45622 0.00424 -0.65780 32 O 0.45919 0.00542 -0.65841 33 O -0.04244 -0.06605 0.07708 34 O -0.06214 0.01938 0.28485 35 O -0.03292 0.01475 -0.00266 36 O 0.03537 0.00214 -0.00930 37 O -0.06445 0.36099 -0.36160 38 O 0.04861 0.02833 -1.26916 39 O -0.03458 0.01394 -0.01562 40 O 0.05571 -0.00242 -0.04362 41 O 0.00834 0.20169 0.01949 42 O 0.39329 0.50689 0.36151 43 O -0.33953 0.31395 -0.03493 44 O 0.00024 -0.00546 1.41679 45 O -0.00137 0.00329 1.41671 46 O 0.00057 0.00059 1.41655 47 Ru -0.00165 0.00354 1.62374 48 Ru -0.00091 0.00713 -2.38671 49 Ru -0.00009 0.05710 0.28065 50 Ru 0.02057 0.03261 -0.34129 51 Ru -0.02619 -0.00901 0.01263 52 Ru 0.07630 -0.14055 0.23595 53 Ru -0.25181 -0.80905 0.24092 54 Ru 0.47310 0.51076 -0.49388 55 Ru -0.00202 -0.00148 1.63562 56 Ru 0.00132 0.00463 -2.37914 57 Ru 0.01186 -0.00095 0.36770 58 Ru 0.01575 -0.02736 -0.33763 59 Ru -0.03734 -0.07038 -0.08759 60 Ru 0.06175 0.08422 0.15390 61 Ru -0.30456 0.72824 -3.06456 62 Ru -0.00237 -0.00170 1.63813 63 Ru -0.00464 -0.01210 -2.37328 64 Ru 0.01634 -0.04220 0.29106 65 Ru 0.00597 -0.01683 -0.34986 66 Ru 0.04665 0.05283 -0.02328 67 Ru 0.03422 -0.02997 0.04696 68 Ru 0.22737 -0.01136 0.09194 69 O -0.00461 -0.00118 0.29236 70 O 0.63545 -0.61920 0.36922 71 O -0.20053 0.63341 0.02889 72 Ti 0.17950 -0.31545 1.18564 73 Ti 0.05366 -0.02889 1.37596 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192398 0.002515 20.169266 ( 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 0.059052 0.025285 23.380555 ( 0.0000, 0.0000, 0.0000) 9 O 3.184774 0.030439 22.713082 ( 0.0000, 0.0000, 0.0000) 10 O 1.242499 1.553913 21.388416 ( 0.0000, 0.0000, 0.0000) 11 O 5.148666 1.553360 21.421491 ( 0.0000, 0.0000, 0.0000) 12 O 0.112074 0.003091 25.756420 ( 0.0000, 0.0000, 0.0000) 13 O 4.470231 1.558974 24.618050 ( 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 3.193256 3.109541 20.169106 ( 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 0.057383 3.068725 23.353354 ( 0.0000, 0.0000, 0.0000) 23 O 3.185363 3.089450 22.724038 ( 0.0000, 0.0000, 0.0000) 24 O 1.235356 4.663621 21.408942 ( 0.0000, 0.0000, 0.0000) 25 O 5.145781 4.651391 21.430791 ( 0.0000, 0.0000, 0.0000) 26 O 0.120563 3.096523 25.809632 ( 0.0000, 0.0000, 0.0000) 27 O 4.473641 4.617556 24.608456 ( 0.0000, 0.0000, 0.0000) 28 O 1.978123 4.654980 24.625508 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202749 6.214684 20.184523 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.009823 6.231736 23.349256 ( 0.0000, 0.0000, 0.0000) 38 O 3.194942 6.217988 22.658511 ( 0.0000, 0.0000, 0.0000) 39 O 1.234771 7.772195 21.408585 ( 0.0000, 0.0000, 0.0000) 40 O 5.146364 7.784008 21.430905 ( 0.0000, 0.0000, 0.0000) 41 O 0.002892 6.226746 25.812657 ( 0.0000, 0.0000, 0.0000) 42 O 4.468335 7.815488 24.606259 ( 0.0000, 0.0000, 0.0000) 43 O 1.981621 7.767140 24.615956 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000864 0.005016 21.424163 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185313 1.548493 21.445079 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.231751 -0.019639 24.768155 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.052360 1.574573 24.718895 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001483 3.100486 21.422583 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186849 4.672629 21.460734 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227161 3.126875 24.647026 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009843 6.219898 21.415219 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185571 7.763885 21.454099 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.039895 7.755520 24.684672 ( 0.0000, 0.0000, 0.0000) 69 O 3.253491 6.209931 26.534169 ( 0.0000, 0.0000, 0.0000) 70 O 2.919020 0.264428 26.409767 ( 0.0000, 0.0000, 0.0000) 71 O 1.988205 1.608728 24.616007 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.211990 6.204302 24.879459 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.032314 4.671864 24.725185 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:14:59 -1.84 +inf -533.422328 3 1 iter: 2 04:15:52 -1.62 -2.21 -586.516488 34 1 iter: 3 04:16:45 -1.96 -1.33 -533.354278 36 1 iter: 4 04:17:38 -2.46 -2.28 -532.886777 4 1 iter: 5 04:18:32 -3.19 -2.67 -532.828816 3 1 iter: 6 04:19:25 -3.50 -3.07 -532.832835 3 1 iter: 7 04:20:18 -4.18 -2.94 -532.819939 3 1 iter: 8 04:21:12 -4.09 -3.18 -532.818472 3 1 iter: 9 04:22:05 -4.58 -3.03 -532.812695 3 1 iter: 10 04:22:58 -4.70 -3.34 -532.811254 2 1 iter: 11 04:23:51 -4.66 -3.33 -532.810305 3 1 iter: 12 04:24:45 -4.56 -3.34 -532.814100 3 1 iter: 13 04:25:38 -5.29 -3.26 -532.809625 3 1 iter: 14 04:26:31 -5.43 -3.55 -532.809562 2 1 iter: 15 04:27:24 -5.58 -3.65 -532.808531 3 1 iter: 16 04:28:18 -5.69 -3.79 -532.809189 3 1 iter: 17 04:29:11 -5.90 -3.90 -532.808887 2 1 iter: 18 04:30:04 -6.26 -4.08 -532.808962 2 1 iter: 19 04:30:57 -6.31 -4.03 -532.809498 2 1 iter: 20 04:31:50 -6.12 -3.83 -532.809082 2 1 iter: 21 04:32:50 -6.22 -4.31 -532.809025 2 1 iter: 22 04:33:55 -6.47 -4.15 -532.809131 2 1 iter: 23 04:34:59 -6.81 -4.47 -532.809083 2 1 iter: 24 04:36:03 -6.92 -4.59 -532.809045 2 1 iter: 25 04:37:08 -7.21 -4.47 -532.809091 2 1 iter: 26 04:38:10 -7.72 -4.79 -532.809061 1 1 Converged after 26 iterations. Dipole moment: (-79.263683, -58.743372, -0.478279) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.812463 Potential: -591.846230 External: +0.000000 XC: -395.255606 Entropy (-ST): -1.775203 Local: +24.367913 -------------------------- Free energy: -533.696662 Extrapolated: -532.809061 Dipole-layer corrected work functions: 5.684099, 7.135156 eV Fermi level: -6.40963 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.49660 0.46979 0 337 -6.46399 0.42177 0 338 -6.43546 0.37614 0 339 -6.35219 0.24015 1 336 -6.48966 0.46004 1 337 -6.42502 0.35894 1 338 -6.41047 0.33474 1 339 -6.36817 0.26521 Gap: 0.039 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00081 -0.00637 -0.31026 1 O -0.00007 -0.01895 0.47805 2 O -0.45825 -0.00254 -0.66087 3 O 0.46073 -0.00242 -0.66038 4 O 0.01098 0.05206 -0.02416 5 O -0.04442 -0.00862 0.32481 6 O -0.02238 -0.00054 -0.04038 7 O 0.01586 0.00076 -0.06318 8 O -0.19688 -0.20426 0.02661 9 O 0.04751 -0.04688 -0.01607 10 O -0.02750 -0.02475 0.03384 11 O -0.00057 -0.03972 0.00039 12 O -0.51492 -0.05466 -0.64638 13 O 0.05799 0.13737 0.56302 14 O -0.00163 -0.00793 -0.34555 15 O -0.00371 0.01047 0.47861 16 O -0.45573 -0.00250 -0.65916 17 O 0.45562 -0.00315 -0.65838 18 O 0.03183 -0.02319 -0.03926 19 O -0.04958 0.00901 0.35320 20 O -0.03723 -0.01678 -0.03358 21 O 0.03717 -0.00550 -0.03329 22 O -0.26972 -0.15036 -0.39753 23 O 0.07365 0.30394 -0.05421 24 O -0.01607 0.00941 -0.00342 25 O 0.04067 0.02281 -0.04290 26 O -0.41147 -0.02735 0.56930 27 O 0.45132 -0.42602 0.35988 28 O -0.38949 -0.59013 0.23046 29 O 0.00028 0.01899 -0.36130 30 O -0.00321 0.00574 0.51174 31 O -0.45722 0.00453 -0.65763 32 O 0.45993 0.00561 -0.65821 33 O -0.04147 -0.04343 0.05806 34 O -0.05949 0.01875 0.27855 35 O -0.03437 0.01317 -0.00023 36 O 0.03705 0.00072 -0.00694 37 O -0.04319 0.33252 -0.27327 38 O 0.06411 0.02444 -0.96746 39 O -0.02508 0.02332 -0.02323 40 O 0.05010 0.00529 -0.05380 41 O 0.02533 0.12172 0.07958 42 O 0.22937 0.30995 0.34541 43 O -0.15458 0.15503 -0.02391 44 O -0.00001 -0.00552 1.41730 45 O -0.00125 0.00384 1.41732 46 O 0.00065 -0.00007 1.41643 47 Ru -0.00178 0.00393 1.62529 48 Ru -0.00048 0.00603 -2.38868 49 Ru 0.00046 0.06989 0.27801 50 Ru 0.02144 0.02879 -0.34583 51 Ru -0.02518 -0.01481 0.00812 52 Ru 0.05957 -0.11545 0.09641 53 Ru -0.15369 -0.48959 0.23041 54 Ru 0.26636 0.44982 -0.40554 55 Ru -0.00195 -0.00197 1.63834 56 Ru 0.00059 0.00671 -2.37843 57 Ru 0.01101 -0.00336 0.37682 58 Ru 0.01575 -0.02403 -0.34593 59 Ru -0.02899 -0.04449 -0.12163 60 Ru 0.05236 0.05901 -0.04520 61 Ru -0.16572 0.42701 -2.41746 62 Ru -0.00237 -0.00164 1.63940 63 Ru -0.00414 -0.01339 -2.37425 64 Ru 0.01398 -0.04598 0.28877 65 Ru 0.00660 -0.01594 -0.35467 66 Ru 0.03949 0.03390 -0.00823 67 Ru 0.03186 0.02950 -0.04376 68 Ru 0.11742 0.09921 -0.04733 69 O 0.00157 -0.00784 0.41856 70 O 0.56675 -0.59193 0.36955 71 O -0.09698 0.49717 -0.01605 72 Ti 0.17627 -0.25649 0.90085 73 Ti 0.02834 0.01026 1.34710 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192586 0.003351 20.168933 ( 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 0.055866 0.021939 23.380943 ( 0.0000, 0.0000, 0.0000) 9 O 3.185538 0.029657 22.712966 ( 0.0000, 0.0000, 0.0000) 10 O 1.242074 1.553488 21.389009 ( 0.0000, 0.0000, 0.0000) 11 O 5.148646 1.552690 21.421512 ( 0.0000, 0.0000, 0.0000) 12 O 0.103619 0.002286 25.745805 ( 0.0000, 0.0000, 0.0000) 13 O 4.470923 1.561261 24.627156 ( 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 3.193784 3.109117 20.168519 ( 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 0.052968 3.066278 23.347070 ( 0.0000, 0.0000, 0.0000) 23 O 3.186563 3.094432 22.723034 ( 0.0000, 0.0000, 0.0000) 24 O 1.235098 4.663768 21.408892 ( 0.0000, 0.0000, 0.0000) 25 O 5.146459 4.651767 21.430087 ( 0.0000, 0.0000, 0.0000) 26 O 0.113769 3.096169 25.818935 ( 0.0000, 0.0000, 0.0000) 27 O 4.480963 4.610714 24.614321 ( 0.0000, 0.0000, 0.0000) 28 O 1.971858 4.645453 24.629229 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202061 6.213999 20.185493 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.009125 6.237142 23.344956 ( 0.0000, 0.0000, 0.0000) 38 O 3.195973 6.218392 22.643054 ( 0.0000, 0.0000, 0.0000) 39 O 1.234372 7.772604 21.408194 ( 0.0000, 0.0000, 0.0000) 40 O 5.147190 7.784118 21.430002 ( 0.0000, 0.0000, 0.0000) 41 O 0.003345 6.228566 25.814116 ( 0.0000, 0.0000, 0.0000) 42 O 4.471818 7.820313 24.611968 ( 0.0000, 0.0000, 0.0000) 43 O 1.979430 7.769399 24.615572 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001294 0.004748 21.424296 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186276 1.546643 21.446388 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.229374 -0.027087 24.772038 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.056422 1.581865 24.712276 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001956 3.099808 21.420445 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187702 4.673499 21.459571 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224718 3.133296 24.607621 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009204 6.220426 21.415061 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186105 7.764504 21.453155 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.041631 7.757493 24.683610 ( 0.0000, 0.0000, 0.0000) 69 O 3.253506 6.209791 26.541464 ( 0.0000, 0.0000, 0.0000) 70 O 2.928366 0.254661 26.415717 ( 0.0000, 0.0000, 0.0000) 71 O 1.986819 1.616679 24.615717 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.214922 6.200238 24.893786 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.032684 4.672044 24.747417 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:40:37 -1.82 +inf -533.704744 3 1 iter: 2 04:41:37 -1.60 -2.19 -589.649388 34 1 iter: 3 04:42:37 -1.92 -1.32 -533.503568 36 1 iter: 4 04:43:37 -2.45 -2.32 -533.106917 4 1 iter: 5 04:44:37 -3.18 -2.71 -533.061005 3 1 iter: 6 04:45:37 -3.50 -3.06 -533.063966 3 1 iter: 7 04:46:37 -4.17 -2.97 -533.052120 3 1 iter: 8 04:47:37 -4.11 -3.19 -533.050432 3 1 iter: 9 04:48:38 -4.61 -3.04 -533.044709 3 1 iter: 10 04:49:38 -4.73 -3.36 -533.044833 2 1 iter: 11 04:50:38 -4.73 -3.25 -533.041474 3 1 iter: 12 04:51:38 -4.71 -3.43 -533.043198 3 1 iter: 13 04:52:38 -5.20 -3.56 -533.042079 3 1 iter: 14 04:53:38 -5.42 -3.55 -533.042174 2 1 iter: 15 04:54:38 -5.46 -3.46 -533.041636 2 1 iter: 16 04:55:39 -5.57 -3.74 -533.041667 2 1 iter: 17 04:56:40 -5.87 -3.84 -533.041247 2 1 iter: 18 04:57:40 -6.34 -4.07 -533.041517 2 1 iter: 19 04:58:40 -6.42 -4.08 -533.041279 2 1 iter: 20 04:59:40 -6.16 -3.94 -533.041397 3 1 iter: 21 05:00:41 -6.30 -4.22 -533.041486 2 1 iter: 22 05:01:41 -6.44 -4.34 -533.041541 2 1 iter: 23 05:02:41 -6.60 -4.47 -533.041386 2 1 iter: 24 05:03:41 -6.90 -4.18 -533.041551 2 1 iter: 25 05:04:41 -7.23 -4.61 -533.041423 2 1 iter: 26 05:05:40 -7.46 -4.59 -533.041484 2 1 Converged after 26 iterations. Dipole moment: (-78.890788, -58.173517, -0.476405) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +433.107929 Potential: -593.824309 External: +0.000000 XC: -395.807697 Entropy (-ST): -1.754501 Local: +24.359844 -------------------------- Free energy: -533.918735 Extrapolated: -533.041484 Dipole-layer corrected work functions: 5.685201, 7.130574 eV Fermi level: -6.40789 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.49900 0.47548 0 337 -6.46281 0.42263 0 338 -6.43139 0.37232 0 339 -6.35238 0.24313 1 336 -6.48592 0.45717 1 337 -6.42538 0.36242 1 338 -6.40901 0.33521 1 339 -6.36500 0.26293 Gap: 0.042 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00088 -0.00680 -0.30993 1 O -0.00036 -0.02087 0.48700 2 O -0.45906 -0.00251 -0.66196 3 O 0.46136 -0.00246 -0.66142 4 O 0.01302 0.03249 -0.02273 5 O -0.04312 -0.00384 0.32138 6 O -0.02066 0.00119 -0.04498 7 O 0.01431 0.00253 -0.06679 8 O -0.16097 -0.16500 -0.01519 9 O 0.04319 -0.04273 0.03911 10 O -0.01717 -0.02949 0.03991 11 O -0.00492 -0.04396 -0.00321 12 O -0.41407 0.02601 -0.53995 13 O -0.01635 0.13542 0.46733 14 O -0.00154 -0.00847 -0.34751 15 O -0.00349 0.01164 0.47827 16 O -0.45620 -0.00263 -0.65958 17 O 0.45629 -0.00336 -0.65895 18 O 0.03101 -0.03847 -0.03375 19 O -0.04883 0.00406 0.34329 20 O -0.03702 -0.01725 -0.03423 21 O 0.03665 -0.00681 -0.03475 22 O -0.23216 -0.14830 -0.22785 23 O 0.07313 0.25196 -0.34303 24 O -0.01408 0.00539 -0.01090 25 O 0.04232 0.02412 -0.05212 26 O -0.37852 0.01721 0.56087 27 O 0.29605 -0.30076 0.29052 28 O -0.24723 -0.42651 0.15921 29 O 0.00004 0.01946 -0.36174 30 O -0.00277 0.00589 0.51518 31 O -0.45829 0.00483 -0.65824 32 O 0.46073 0.00586 -0.65884 33 O -0.03840 -0.01689 0.01654 34 O -0.05657 0.01797 0.27145 35 O -0.03547 0.01150 0.00152 36 O 0.03830 -0.00058 -0.00534 37 O -0.01949 0.31119 -0.18433 38 O 0.05582 0.02626 -0.71567 39 O -0.01441 0.03226 -0.03213 40 O 0.04167 0.01167 -0.06578 41 O 0.04306 0.06401 0.13206 42 O 0.07657 0.12481 0.32152 43 O -0.02073 0.03201 -0.01121 44 O -0.00016 -0.00568 1.41402 45 O -0.00115 0.00421 1.41381 46 O 0.00065 -0.00028 1.41201 47 Ru -0.00190 0.00413 1.62585 48 Ru -0.00012 0.00540 -2.39458 49 Ru 0.00106 0.08095 0.26891 50 Ru 0.02223 0.02335 -0.35347 51 Ru -0.02028 -0.01928 0.00165 52 Ru 0.04171 -0.09774 -0.02182 53 Ru -0.08423 -0.22500 0.23832 54 Ru 0.08219 0.38563 -0.31354 55 Ru -0.00187 -0.00247 1.64030 56 Ru -0.00001 0.00863 -2.38107 57 Ru 0.01042 -0.00750 0.37516 58 Ru 0.01557 -0.01799 -0.35707 59 Ru -0.01994 -0.02223 -0.12311 60 Ru 0.04389 0.05231 -0.20580 61 Ru -0.06690 0.17926 -1.72797 62 Ru -0.00231 -0.00136 1.63986 63 Ru -0.00362 -0.01501 -2.37934 64 Ru 0.01155 -0.04726 0.28006 65 Ru 0.00719 -0.01576 -0.36104 66 Ru 0.03224 0.01821 0.01316 67 Ru 0.02805 0.07210 -0.10632 68 Ru 0.03158 0.17432 -0.16819 69 O -0.00458 -0.01304 0.50320 70 O 0.52063 -0.56820 0.34659 71 O -0.00697 0.33285 -0.06118 72 Ti 0.16405 -0.22485 0.69233 73 Ti 0.03636 0.05277 1.26784 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO 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 3.192849 0.004129 20.168412 ( 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 0.052292 0.018284 23.380814 ( 0.0000, 0.0000, 0.0000) 9 O 3.186477 0.028743 22.713488 ( 0.0000, 0.0000, 0.0000) 10 O 1.241655 1.552894 21.389808 ( 0.0000, 0.0000, 0.0000) 11 O 5.148565 1.551788 21.421451 ( 0.0000, 0.0000, 0.0000) 12 O 0.094439 0.002445 25.733964 ( 0.0000, 0.0000, 0.0000) 13 O 4.471007 1.564102 24.637459 ( 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 3.194440 3.108391 20.167754 ( 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 0.047896 3.063129 23.341410 ( 0.0000, 0.0000, 0.0000) 23 O 3.188117 3.099979 22.717057 ( 0.0000, 0.0000, 0.0000) 24 O 1.234788 4.663901 21.408690 ( 0.0000, 0.0000, 0.0000) 25 O 5.147343 4.652269 21.429023 ( 0.0000, 0.0000, 0.0000) 26 O 0.105670 3.096323 25.830871 ( 0.0000, 0.0000, 0.0000) 27 O 4.487939 4.603707 24.620793 ( 0.0000, 0.0000, 0.0000) 28 O 1.966004 4.635725 24.632899 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201241 6.213518 20.186002 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.008607 6.243828 23.340609 ( 0.0000, 0.0000, 0.0000) 38 O 3.197159 6.218942 22.626675 ( 0.0000, 0.0000, 0.0000) 39 O 1.234017 7.773236 21.407557 ( 0.0000, 0.0000, 0.0000) 40 O 5.148104 7.784328 21.428671 ( 0.0000, 0.0000, 0.0000) 41 O 0.004164 6.230254 25.816612 ( 0.0000, 0.0000, 0.0000) 42 O 4.474225 7.823886 24.618847 ( 0.0000, 0.0000, 0.0000) 43 O 1.978253 7.770739 24.615277 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001735 0.004370 21.424357 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187239 1.544483 21.446564 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.227222 -0.033256 24.776980 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.059096 1.590334 24.705247 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002417 3.099221 21.417925 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188669 4.674675 21.456110 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222741 3.138423 24.568000 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.008488 6.220890 21.415259 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186709 7.765784 21.451287 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.042758 7.760684 24.680708 ( 0.0000, 0.0000, 0.0000) 69 O 3.253431 6.209544 26.551558 ( 0.0000, 0.0000, 0.0000) 70 O 2.939570 0.242572 26.423189 ( 0.0000, 0.0000, 0.0000) 71 O 1.986186 1.624489 24.614627 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.218418 6.195282 24.909507 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.033465 4.672966 24.774452 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:08:07 -1.76 +inf -535.240883 3 1 iter: 2 05:09:08 -1.16 -1.95 -677.601737 36 1 iter: 3 05:10:07 -1.52 -1.10 -536.692655 36 1 iter: 4 05:11:01 -1.95 -1.82 -533.381292 4 1 iter: 5 05:11:54 -2.47 -2.56 -533.298937 4 1 iter: 6 05:12:47 -3.20 -2.81 -533.276342 3 1 iter: 7 05:13:41 -3.57 -2.83 -533.262752 3 1 iter: 8 05:14:34 -3.94 -2.97 -533.244545 3 1 iter: 9 05:15:27 -4.14 -3.17 -533.240072 2 1 iter: 10 05:16:20 -4.38 -3.21 -533.245295 3 1 iter: 11 05:17:13 -4.52 -3.08 -533.251802 3 1 iter: 12 05:18:06 -4.73 -2.96 -533.241767 3 1 iter: 13 05:18:59 -4.43 -3.11 -533.237319 3 1 iter: 14 05:19:52 -4.71 -3.47 -533.236285 3 1 iter: 15 05:20:45 -5.00 -3.65 -533.236115 2 1 iter: 16 05:21:38 -5.33 -3.78 -533.235717 2 1 iter: 17 05:22:32 -5.50 -3.94 -533.235484 2 1 iter: 18 05:23:25 -5.86 -4.03 -533.235495 2 1 iter: 19 05:24:18 -6.39 -4.04 -533.235764 2 1 iter: 20 05:25:11 -6.22 -3.97 -533.235339 2 1 iter: 21 05:26:05 -6.40 -3.88 -533.235503 2 1 iter: 22 05:26:58 -6.70 -4.02 -533.235345 2 1 iter: 23 05:27:51 -6.69 -4.11 -533.235421 2 1 iter: 24 05:28:44 -6.91 -4.33 -533.235511 2 1 iter: 25 05:29:37 -7.15 -4.54 -533.235441 2 1 iter: 26 05:30:30 -7.47 -4.71 -533.235496 2 1 Converged after 26 iterations. Dipole moment: (-78.344021, -57.739893, -0.477076) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +435.512812 Potential: -595.888529 External: +0.000000 XC: -396.338770 Entropy (-ST): -1.734541 Local: +24.346261 -------------------------- Free energy: -534.102767 Extrapolated: -533.235496 Dipole-layer corrected work functions: 5.684065, 7.131472 eV Fermi level: -6.40777 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.50334 0.48151 0 337 -6.46255 0.42242 0 338 -6.42735 0.36586 0 339 -6.35402 0.24586 1 336 -6.48437 0.45510 1 337 -6.42911 0.36876 1 338 -6.41002 0.33709 1 339 -6.36361 0.26090 Gap: 0.044 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00087 -0.00700 -0.30700 1 O -0.00057 -0.02260 0.49547 2 O -0.45873 -0.00235 -0.66142 3 O 0.46084 -0.00240 -0.66086 4 O 0.01473 0.00520 -0.03584 5 O -0.04193 0.00120 0.31706 6 O -0.01801 0.00293 -0.04761 7 O 0.01186 0.00452 -0.06799 8 O -0.12359 -0.10554 -0.07140 9 O 0.03919 -0.03495 0.08519 10 O -0.00620 -0.03353 0.04231 11 O -0.00777 -0.04715 -0.00983 12 O -0.27313 0.10832 -0.45569 13 O -0.11183 0.12467 0.24288 14 O -0.00146 -0.00930 -0.34753 15 O -0.00333 0.01328 0.47666 16 O -0.45547 -0.00288 -0.65837 17 O 0.45576 -0.00368 -0.65789 18 O 0.02932 -0.04665 -0.03391 19 O -0.04749 -0.00246 0.33004 20 O -0.03629 -0.01785 -0.03193 21 O 0.03567 -0.00857 -0.03326 22 O -0.19936 -0.13633 -0.09527 23 O 0.07729 0.17442 -0.69319 24 O -0.01206 0.00074 -0.01832 25 O 0.04416 0.02627 -0.06116 26 O -0.32319 0.01680 0.49108 27 O 0.14461 -0.18800 0.22725 28 O -0.10210 -0.25510 0.08988 29 O -0.00022 0.01983 -0.35987 30 O -0.00234 0.00567 0.51804 31 O -0.45824 0.00513 -0.65724 32 O 0.46041 0.00612 -0.65787 33 O -0.03170 0.01791 -0.03731 34 O -0.05331 0.01746 0.26595 35 O -0.03587 0.00977 0.00480 36 O 0.03883 -0.00168 -0.00210 37 O -0.00619 0.24676 -0.06028 38 O 0.04837 0.01954 -0.45244 39 O -0.00199 0.04053 -0.03984 40 O 0.02916 0.01567 -0.07544 41 O 0.05978 0.03950 0.18859 42 O -0.04296 -0.02864 0.30134 43 O 0.08715 -0.07943 0.00265 44 O -0.00024 -0.00582 1.42085 45 O -0.00107 0.00451 1.42000 46 O 0.00061 -0.00037 1.41681 47 Ru -0.00203 0.00440 1.62724 48 Ru 0.00018 0.00591 -2.38796 49 Ru 0.00167 0.09053 0.25960 50 Ru 0.02281 0.01708 -0.35871 51 Ru -0.01365 -0.02070 -0.00531 52 Ru 0.02485 -0.09312 -0.12220 53 Ru -0.03384 -0.02171 0.25171 54 Ru -0.07905 0.33132 -0.20193 55 Ru -0.00179 -0.00288 1.64338 56 Ru -0.00050 0.00975 -2.37056 57 Ru 0.01007 -0.01450 0.37030 58 Ru 0.01516 -0.00968 -0.36588 59 Ru -0.01111 -0.00385 -0.09935 60 Ru 0.03625 0.05588 -0.33520 61 Ru 0.03103 -0.03263 -0.94687 62 Ru -0.00221 -0.00122 1.64145 63 Ru -0.00312 -0.01704 -2.37194 64 Ru 0.00910 -0.04550 0.27099 65 Ru 0.00765 -0.01648 -0.36387 66 Ru 0.02555 0.00649 0.03757 67 Ru 0.02425 0.11148 -0.14350 68 Ru -0.03672 0.21872 -0.25951 69 O -0.02488 0.00039 0.54787 70 O 0.47617 -0.49747 0.29699 71 O 0.05710 0.16100 -0.11257 72 Ti 0.13925 -0.18624 0.52493 73 Ti 0.02243 0.08292 1.05462 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO 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 3.193224 0.004701 20.167353 ( 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 0.048070 0.014431 23.379657 ( 0.0000, 0.0000, 0.0000) 9 O 3.187698 0.027669 22.714814 ( 0.0000, 0.0000, 0.0000) 10 O 1.241254 1.552042 21.390875 ( 0.0000, 0.0000, 0.0000) 11 O 5.148419 1.550533 21.421220 ( 0.0000, 0.0000, 0.0000) 12 O 0.084622 0.004026 25.719443 ( 0.0000, 0.0000, 0.0000) 13 O 4.469709 1.567688 24.647327 ( 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 3.195288 3.107331 20.166626 ( 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 0.041597 3.059069 23.335756 ( 0.0000, 0.0000, 0.0000) 23 O 3.190320 3.106063 22.702652 ( 0.0000, 0.0000, 0.0000) 24 O 1.234397 4.664004 21.408272 ( 0.0000, 0.0000, 0.0000) 25 O 5.148561 4.652986 21.427415 ( 0.0000, 0.0000, 0.0000) 26 O 0.095810 3.096361 25.845788 ( 0.0000, 0.0000, 0.0000) 27 O 4.494777 4.595997 24.628495 ( 0.0000, 0.0000, 0.0000) 28 O 1.960560 4.625495 24.636678 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200266 6.213474 20.185666 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.008116 6.251727 23.336773 ( 0.0000, 0.0000, 0.0000) 38 O 3.198631 6.219552 22.608687 ( 0.0000, 0.0000, 0.0000) 39 O 1.233746 7.774208 21.406568 ( 0.0000, 0.0000, 0.0000) 40 O 5.149104 7.784651 21.426722 ( 0.0000, 0.0000, 0.0000) 41 O 0.005526 6.232395 25.820813 ( 0.0000, 0.0000, 0.0000) 42 O 4.475755 7.826361 24.627752 ( 0.0000, 0.0000, 0.0000) 43 O 1.978086 7.770953 24.615119 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002185 0.003871 21.424311 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188261 1.541558 21.445388 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224984 -0.038838 24.783790 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.060261 1.600960 24.697727 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002885 3.098683 21.415184 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189851 4.676484 21.449708 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.221441 3.142398 24.528219 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.007626 6.221351 21.416007 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187444 7.768036 21.448435 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.043342 7.765284 24.675559 ( 0.0000, 0.0000, 0.0000) 69 O 3.252947 6.209495 26.565406 ( 0.0000, 0.0000, 0.0000) 70 O 2.953909 0.227607 26.432517 ( 0.0000, 0.0000, 0.0000) 71 O 1.986167 1.632209 24.612245 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.222629 6.189070 24.928470 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.034382 4.674725 24.806824 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:32:40 -1.66 +inf -533.419484 3 1 iter: 2 05:33:37 -2.54 -2.86 -533.477620 3 1 iter: 3 05:34:41 -3.07 -2.67 -533.734061 3 1 iter: 4 05:35:45 -3.41 -2.32 -533.430610 3 1 iter: 5 05:36:49 -3.71 -2.80 -533.414254 3 1 iter: 6 05:37:53 -4.06 -3.03 -533.400715 3 1 iter: 7 05:38:57 -4.34 -3.22 -533.399380 3 1 iter: 8 05:40:00 -4.51 -3.32 -533.399993 3 1 iter: 9 05:41:01 -4.48 -3.24 -533.399320 2 1 iter: 10 05:42:01 -4.89 -3.30 -533.400423 3 1 iter: 11 05:43:01 -4.80 -3.25 -533.398356 3 1 iter: 12 05:44:01 -5.26 -3.64 -533.397533 3 1 iter: 13 05:45:01 -5.41 -3.50 -533.397485 3 1 iter: 14 05:46:01 -5.74 -3.88 -533.397499 2 1 iter: 15 05:47:01 -5.92 -3.69 -533.397451 2 1 iter: 16 05:48:01 -5.78 -3.99 -533.397410 2 1 iter: 17 05:49:01 -6.20 -4.04 -533.397786 3 1 iter: 18 05:50:01 -6.03 -3.95 -533.397416 2 1 iter: 19 05:51:01 -6.08 -4.21 -533.397730 2 1 iter: 20 05:52:01 -6.63 -4.12 -533.397450 2 1 iter: 21 05:53:01 -6.61 -4.13 -533.397644 2 1 iter: 22 05:54:01 -6.79 -4.24 -533.397561 2 1 iter: 23 05:55:01 -7.06 -4.35 -533.397609 2 1 iter: 24 05:56:01 -7.15 -4.55 -533.397425 2 1 iter: 25 05:57:01 -7.67 -4.75 -533.397489 2 1 Converged after 25 iterations. Dipole moment: (-77.550033, -57.421396, -0.476953) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +438.025935 Potential: -598.044812 External: +0.000000 XC: -396.854260 Entropy (-ST): -1.714578 Local: +24.332938 -------------------------- Free energy: -534.254777 Extrapolated: -533.397489 Dipole-layer corrected work functions: 5.684566, 7.131601 eV Fermi level: -6.40808 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.50715 0.48615 0 337 -6.46237 0.42166 0 338 -6.42382 0.35951 0 339 -6.35643 0.24910 1 336 -6.48125 0.45012 1 337 -6.43629 0.38003 1 338 -6.41049 0.33735 1 339 -6.36311 0.25962 Gap: 0.045 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00083 -0.00693 -0.30530 1 O -0.00074 -0.02325 0.50282 2 O -0.45914 -0.00221 -0.66190 3 O 0.46099 -0.00242 -0.66133 4 O 0.01680 -0.01900 -0.06260 5 O -0.04046 0.00663 0.30895 6 O -0.01521 0.00450 -0.05226 7 O 0.00939 0.00654 -0.07070 8 O -0.10574 -0.05077 -0.13098 9 O 0.03644 -0.02759 0.11892 10 O 0.00237 -0.03768 0.03980 11 O -0.01070 -0.05122 -0.02235 12 O -0.15970 0.19855 -0.35372 13 O -0.17666 0.13538 0.06747 14 O -0.00135 -0.00992 -0.34938 15 O -0.00331 0.01570 0.47227 16 O -0.45548 -0.00318 -0.65817 17 O 0.45595 -0.00403 -0.65785 18 O 0.02777 -0.05245 -0.04595 19 O -0.04523 -0.01020 0.31668 20 O -0.03599 -0.01840 -0.03059 21 O 0.03522 -0.01057 -0.03259 22 O -0.16463 -0.11957 0.02372 23 O 0.08007 0.08102 -0.91330 24 O -0.00942 0.00065 -0.02718 25 O 0.04474 0.03432 -0.07280 26 O -0.28314 -0.02597 0.40413 27 O 0.02334 -0.08501 0.22044 28 O 0.01939 -0.15689 0.05867 29 O -0.00048 0.01984 -0.35931 30 O -0.00192 0.00438 0.51808 31 O -0.45904 0.00551 -0.65728 32 O 0.46090 0.00647 -0.65798 33 O -0.02321 0.05555 -0.09797 34 O -0.04921 0.01718 0.26093 35 O -0.03553 0.00811 0.00489 36 O 0.03854 -0.00242 -0.00215 37 O 0.00798 0.17589 0.05680 38 O 0.04307 0.02345 -0.17698 39 O 0.00860 0.04526 -0.04429 40 O 0.01682 0.01575 -0.08216 41 O 0.08050 0.04117 0.25543 42 O -0.15252 -0.14773 0.28843 43 O 0.17578 -0.16752 0.02547 44 O -0.00027 -0.00587 1.41957 45 O -0.00100 0.00448 1.41711 46 O 0.00055 -0.00016 1.41281 47 Ru -0.00212 0.00458 1.62851 48 Ru 0.00046 0.00706 -2.39141 49 Ru 0.00240 0.09684 0.23937 50 Ru 0.02302 0.01070 -0.36764 51 Ru -0.00642 -0.02150 -0.01811 52 Ru 0.01050 -0.10580 -0.21425 53 Ru 0.01513 0.15434 0.21913 54 Ru -0.22734 0.23948 -0.08668 55 Ru -0.00170 -0.00322 1.64632 56 Ru -0.00082 0.01095 -2.36888 57 Ru 0.01011 -0.02531 0.35390 58 Ru 0.01435 0.00081 -0.37645 59 Ru -0.00339 0.00980 -0.06424 60 Ru 0.02849 0.08567 -0.44823 61 Ru 0.13383 -0.18463 -0.19504 62 Ru -0.00204 -0.00098 1.64311 63 Ru -0.00256 -0.01995 -2.37507 64 Ru 0.00639 -0.03878 0.25027 65 Ru 0.00801 -0.01910 -0.36899 66 Ru 0.01762 0.00026 0.05850 67 Ru 0.01957 0.13011 -0.16610 68 Ru -0.09572 0.24629 -0.32544 69 O -0.04149 0.03115 0.58528 70 O 0.41185 -0.42552 0.30962 71 O 0.09306 0.02388 -0.14667 72 Ti 0.13045 -0.16107 0.38972 73 Ti -0.09171 0.09642 0.86308 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O O Ru Ru O O OOu O O Ru RuO 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 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 3.193766 0.005016 20.165278 ( 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 0.042619 0.010289 23.376938 ( 0.0000, 0.0000, 0.0000) 9 O 3.189324 0.026373 22.717093 ( 0.0000, 0.0000, 0.0000) 10 O 1.240848 1.550822 21.392225 ( 0.0000, 0.0000, 0.0000) 11 O 5.148177 1.548768 21.420631 ( 0.0000, 0.0000, 0.0000) 12 O 0.073552 0.007859 25.701729 ( 0.0000, 0.0000, 0.0000) 13 O 4.466946 1.572731 24.657298 ( 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 3.196402 3.105836 20.164772 ( 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 0.033708 3.053881 23.330089 ( 0.0000, 0.0000, 0.0000) 23 O 3.193388 3.112454 22.678861 ( 0.0000, 0.0000, 0.0000) 24 O 1.233911 4.664152 21.407520 ( 0.0000, 0.0000, 0.0000) 25 O 5.150216 4.654123 21.424995 ( 0.0000, 0.0000, 0.0000) 26 O 0.083282 3.095407 25.864350 ( 0.0000, 0.0000, 0.0000) 27 O 4.501808 4.587326 24.638936 ( 0.0000, 0.0000, 0.0000) 28 O 1.955420 4.613344 24.641281 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199123 6.214140 20.183963 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.007704 6.261064 23.333709 ( 0.0000, 0.0000, 0.0000) 38 O 3.200530 6.220458 22.589211 ( 0.0000, 0.0000, 0.0000) 39 O 1.233575 7.775590 21.405152 ( 0.0000, 0.0000, 0.0000) 40 O 5.150211 7.785062 21.423966 ( 0.0000, 0.0000, 0.0000) 41 O 0.007748 6.235601 25.827685 ( 0.0000, 0.0000, 0.0000) 42 O 4.476035 7.827741 24.639561 ( 0.0000, 0.0000, 0.0000) 43 O 1.979152 7.769873 24.615354 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002632 0.003208 21.423991 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189386 1.537252 21.442314 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222706 -0.043719 24.792275 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.059313 1.613664 24.689764 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003373 3.098153 21.412363 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191312 4.679679 21.439312 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.221379 3.145563 24.488758 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.006599 6.221897 21.417464 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188338 7.771287 21.444417 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.043222 7.771636 24.667639 ( 0.0000, 0.0000, 0.0000) 69 O 3.251952 6.210085 26.584430 ( 0.0000, 0.0000, 0.0000) 70 O 2.972085 0.208799 26.445562 ( 0.0000, 0.0000, 0.0000) 71 O 1.986565 1.640222 24.608374 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.228128 6.180951 24.952189 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.033390 4.677339 24.846726 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:59:28 -1.53 +inf -533.628616 3 1 iter: 2 06:00:28 -2.25 -2.58 -538.246856 2 1 iter: 3 06:01:28 -2.62 -1.75 -533.677732 4 1 iter: 4 06:02:28 -3.29 -2.59 -533.575811 4 1 iter: 5 06:03:28 -3.64 -2.83 -533.602481 3 1 iter: 6 06:04:28 -3.83 -2.71 -533.557036 2 1 iter: 7 06:05:28 -4.03 -3.12 -533.551401 3 1 iter: 8 06:06:28 -4.41 -3.14 -533.548967 2 1 iter: 9 06:07:28 -4.50 -3.25 -533.550999 3 1 iter: 10 06:08:28 -4.56 -3.14 -533.546791 3 1 iter: 11 06:09:28 -4.67 -3.32 -533.546021 3 1 iter: 12 06:10:28 -4.95 -3.57 -533.545201 3 1 iter: 13 06:11:28 -5.20 -3.68 -533.545616 3 1 iter: 14 06:12:28 -5.37 -3.53 -533.545944 2 1 iter: 15 06:13:29 -5.74 -3.62 -533.545487 2 1 iter: 16 06:14:28 -6.05 -3.86 -533.545146 3 1 iter: 17 06:15:29 -6.18 -3.92 -533.545591 3 1 iter: 18 06:16:29 -6.20 -3.99 -533.545527 2 1 iter: 19 06:17:29 -6.21 -3.92 -533.545434 2 1 iter: 20 06:18:29 -6.35 -3.93 -533.545479 2 1 iter: 21 06:19:30 -6.34 -4.15 -533.545557 2 1 iter: 22 06:20:30 -6.42 -4.21 -533.545284 2 1 iter: 23 06:21:30 -6.51 -4.25 -533.545461 2 1 iter: 24 06:22:30 -6.58 -4.39 -533.545420 2 1 iter: 25 06:23:30 -6.94 -4.24 -533.545351 2 1 iter: 26 06:24:30 -7.15 -4.36 -533.545346 2 1 iter: 27 06:25:30 -7.05 -4.44 -533.545396 2 1 iter: 28 06:26:30 -7.12 -4.39 -533.545217 2 1 iter: 29 06:27:30 -7.28 -4.51 -533.545306 2 1 iter: 30 06:28:30 -7.43 -4.62 -533.545285 2 1 Converged after 30 iterations. Dipole moment: (-76.303475, -57.245031, -0.477974) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +440.309106 Potential: -600.022520 External: +0.000000 XC: -397.300710 Entropy (-ST): -1.695378 Local: +24.316529 -------------------------- Free energy: -534.392974 Extrapolated: -533.545285 Dipole-layer corrected work functions: 5.684388, 7.134519 eV Fermi level: -6.40945 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.51079 0.48912 0 337 -6.46269 0.42003 0 338 -6.42115 0.35281 0 339 -6.36008 0.25267 1 336 -6.47787 0.44311 1 337 -6.44626 0.39400 1 338 -6.41177 0.33719 1 339 -6.36388 0.25866 Gap: 0.046 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00074 -0.00707 -0.30259 1 O -0.00084 -0.02281 0.50885 2 O -0.45887 -0.00221 -0.66261 3 O 0.46042 -0.00264 -0.66205 4 O 0.01826 -0.05155 -0.10165 5 O -0.03855 0.01214 0.29648 6 O -0.01149 0.00593 -0.05670 7 O 0.00611 0.00870 -0.07247 8 O -0.05982 0.04797 -0.19197 9 O 0.03205 -0.01974 0.15065 10 O 0.01348 -0.04006 0.03029 11 O -0.01155 -0.05147 -0.03975 12 O -0.09165 0.27525 -0.19215 13 O -0.21221 0.13911 -0.07758 14 O -0.00120 -0.00993 -0.35072 15 O -0.00344 0.01901 0.46463 16 O -0.45473 -0.00344 -0.65811 17 O 0.45535 -0.00429 -0.65798 18 O 0.02203 -0.05086 -0.05537 19 O -0.04176 -0.01930 0.29874 20 O -0.03581 -0.01886 -0.02754 21 O 0.03497 -0.01297 -0.03012 22 O -0.12219 -0.06020 0.14434 23 O 0.05400 -0.03073 -0.99365 24 O -0.00081 0.00207 -0.03543 25 O 0.03749 0.04526 -0.08293 26 O -0.24046 -0.09365 0.36289 27 O -0.10262 0.04826 0.08997 28 O 0.14739 0.05384 -0.00023 29 O -0.00080 0.01979 -0.35817 30 O -0.00153 0.00211 0.51578 31 O -0.45909 0.00595 -0.65751 32 O 0.46063 0.00687 -0.65830 33 O -0.01182 0.10636 -0.16391 34 O -0.04425 0.01819 0.25969 35 O -0.03395 0.00644 0.00386 36 O 0.03696 -0.00263 -0.00322 37 O 0.02796 0.09941 0.16871 38 O 0.01990 0.02102 0.05000 39 O 0.02342 0.04381 -0.04329 40 O 0.00001 0.01002 -0.08203 41 O 0.08652 0.08939 0.30697 42 O -0.23238 -0.27359 0.23932 43 O 0.24136 -0.24940 0.05447 44 O -0.00026 -0.00607 1.42312 45 O -0.00090 0.00414 1.41808 46 O 0.00042 0.00051 1.41239 47 Ru -0.00221 0.00466 1.62948 48 Ru 0.00064 0.00943 -2.39178 49 Ru 0.00330 0.09940 0.20856 50 Ru 0.02280 0.00450 -0.37653 51 Ru 0.00086 -0.02047 -0.03679 52 Ru -0.00090 -0.12309 -0.28239 53 Ru 0.03705 0.29353 0.23106 54 Ru -0.33846 0.14611 0.01996 55 Ru -0.00159 -0.00349 1.64904 56 Ru -0.00092 0.01176 -2.36280 57 Ru 0.01047 -0.04155 0.32880 58 Ru 0.01299 0.01292 -0.38548 59 Ru 0.00411 0.02106 -0.02090 60 Ru 0.01984 0.11011 -0.53128 61 Ru 0.18941 -0.34606 0.37313 62 Ru -0.00180 -0.00060 1.64494 63 Ru -0.00195 -0.02389 -2.37633 64 Ru 0.00372 -0.02539 0.21980 65 Ru 0.00822 -0.02348 -0.37261 66 Ru 0.01112 -0.00476 0.07789 67 Ru 0.01469 0.14787 -0.16910 68 Ru -0.13245 0.23658 -0.35690 69 O -0.03378 -0.03692 0.59529 70 O 0.31297 -0.34688 0.23743 71 O 0.14471 -0.11393 -0.15421 72 Ti 0.08879 -0.13197 0.22084 73 Ti -0.10779 0.10317 0.69604 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O O Ru Ru O O OOu O O Ru RuO 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 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 3.194378 0.004747 20.162208 ( 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 0.037504 0.007650 23.372821 ( 0.0000, 0.0000, 0.0000) 9 O 3.191024 0.025131 22.720053 ( 0.0000, 0.0000, 0.0000) 10 O 1.240597 1.549465 21.393481 ( 0.0000, 0.0000, 0.0000) 11 O 5.147903 1.546855 21.419641 ( 0.0000, 0.0000, 0.0000) 12 O 0.062959 0.013465 25.685529 ( 0.0000, 0.0000, 0.0000) 13 O 4.463420 1.578255 24.665278 ( 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 3.197502 3.104274 20.162509 ( 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 0.025933 3.049316 23.326037 ( 0.0000, 0.0000, 0.0000) 23 O 3.196276 3.117240 22.651210 ( 0.0000, 0.0000, 0.0000) 24 O 1.233537 4.664343 21.406533 ( 0.0000, 0.0000, 0.0000) 25 O 5.151878 4.655565 21.422160 ( 0.0000, 0.0000, 0.0000) 26 O 0.070556 3.092993 25.883676 ( 0.0000, 0.0000, 0.0000) 27 O 4.507078 4.580287 24.647991 ( 0.0000, 0.0000, 0.0000) 28 O 1.952229 4.603957 24.645221 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198107 6.215817 20.180801 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.007621 6.269753 23.332431 ( 0.0000, 0.0000, 0.0000) 38 O 3.202174 6.221399 22.572167 ( 0.0000, 0.0000, 0.0000) 39 O 1.233661 7.777051 21.403631 ( 0.0000, 0.0000, 0.0000) 40 O 5.151087 7.785386 21.420980 ( 0.0000, 0.0000, 0.0000) 41 O 0.010273 6.240140 25.836049 ( 0.0000, 0.0000, 0.0000) 42 O 4.475009 7.827056 24.651466 ( 0.0000, 0.0000, 0.0000) 43 O 1.981289 7.767362 24.616160 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002958 0.002528 21.423286 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190395 1.532190 21.437864 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220553 -0.046830 24.801572 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.056348 1.625749 24.683188 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003760 3.097752 21.410285 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192740 4.683737 21.426746 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222210 3.146432 24.457089 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.005603 6.222418 21.419454 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189204 7.775044 21.440186 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.042527 7.778070 24.658635 ( 0.0000, 0.0000, 0.0000) 69 O 3.250975 6.209583 26.604940 ( 0.0000, 0.0000, 0.0000) 70 O 2.989947 0.189948 26.458559 ( 0.0000, 0.0000, 0.0000) 71 O 1.987774 1.646413 24.603989 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.233300 6.172549 24.975187 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.031926 4.680308 24.886589 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:30:56 -1.57 +inf -533.782353 3 1 iter: 2 06:32:00 -2.11 -2.56 -542.657995 3 1 iter: 3 06:33:03 -2.46 -1.64 -533.733342 3 1 iter: 4 06:34:03 -3.17 -2.63 -533.685219 3 1 iter: 5 06:35:04 -3.82 -2.79 -533.665167 3 1 iter: 6 06:36:04 -3.92 -3.10 -533.661048 3 1 iter: 7 06:37:04 -4.19 -3.06 -533.656547 3 1 iter: 8 06:38:04 -4.28 -3.24 -533.654248 3 1 iter: 9 06:39:04 -4.48 -3.31 -533.658041 3 1 iter: 10 06:40:04 -4.65 -3.10 -533.652951 3 1 iter: 11 06:41:04 -4.69 -3.33 -533.655862 3 1 iter: 12 06:42:04 -4.76 -3.34 -533.652487 3 1 iter: 13 06:42:58 -4.95 -3.53 -533.652819 2 1 iter: 14 06:43:51 -5.32 -3.54 -533.652299 2 1 iter: 15 06:44:44 -5.74 -3.79 -533.652881 2 1 iter: 16 06:45:37 -5.86 -3.60 -533.652350 2 1 iter: 17 06:46:30 -5.81 -3.85 -533.654045 3 1 iter: 18 06:47:24 -6.00 -3.63 -533.652608 3 1 iter: 19 06:48:17 -6.14 -4.07 -533.652678 2 1 iter: 20 06:49:10 -6.04 -4.10 -533.652940 2 1 iter: 21 06:50:03 -6.12 -3.89 -533.652837 2 1 iter: 22 06:50:56 -6.28 -4.10 -533.652774 2 1 iter: 23 06:51:49 -6.36 -4.08 -533.652816 2 1 iter: 24 06:52:42 -6.48 -4.12 -533.652455 2 1 iter: 25 06:53:35 -6.79 -4.54 -533.652532 2 1 iter: 26 06:54:29 -7.41 -4.52 -533.652564 2 1 Converged after 26 iterations. Dipole moment: (-74.881436, -57.288706, -0.479055) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +441.663911 Potential: -601.224365 External: +0.000000 XC: -397.554911 Entropy (-ST): -1.680485 Local: +24.303043 -------------------------- Free energy: -534.492807 Extrapolated: -533.652564 Dipole-layer corrected work functions: 5.684207, 7.137620 eV Fermi level: -6.41091 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.51226 0.48913 0 337 -6.46254 0.41751 0 338 -6.41932 0.34733 0 339 -6.36353 0.25581 1 336 -6.47480 0.43633 1 337 -6.45475 0.40524 1 338 -6.41278 0.33645 1 339 -6.36493 0.25802 No gap Forces in eV/Ang: 0 O -0.00072 -0.00705 -0.29985 1 O -0.00091 -0.02116 0.51247 2 O -0.45909 -0.00226 -0.66283 3 O 0.46036 -0.00289 -0.66230 4 O 0.01990 -0.07549 -0.13141 5 O -0.03642 0.01595 0.28001 6 O -0.00734 0.00714 -0.06115 7 O 0.00250 0.01066 -0.07391 8 O -0.01792 0.12788 -0.24011 9 O 0.03687 -0.01772 0.17080 10 O 0.01876 -0.04267 0.01545 11 O -0.01177 -0.05217 -0.05947 12 O 0.01315 0.31736 -0.02819 13 O -0.20718 0.13725 -0.19638 14 O -0.00109 -0.00938 -0.35125 15 O -0.00358 0.02278 0.45456 16 O -0.45455 -0.00375 -0.65767 17 O 0.45527 -0.00457 -0.65770 18 O 0.01447 -0.04489 -0.07286 19 O -0.03758 -0.02878 0.28746 20 O -0.03514 -0.01911 -0.02470 21 O 0.03435 -0.01522 -0.02761 22 O -0.09597 -0.04297 0.21887 23 O 0.05728 -0.09558 -0.83180 24 O 0.00436 0.00756 -0.04322 25 O 0.03111 0.05893 -0.09802 26 O -0.17160 -0.14235 0.33096 27 O -0.18973 0.12557 0.00038 28 O 0.19522 0.14638 -0.01418 29 O -0.00101 0.01909 -0.35679 30 O -0.00118 -0.00084 0.51081 31 O -0.45953 0.00639 -0.65738 32 O 0.46079 0.00727 -0.65829 33 O -0.00502 0.14722 -0.22037 34 O -0.03913 0.02068 0.26091 35 O -0.03058 0.00507 0.00078 36 O 0.03354 -0.00234 -0.00638 37 O 0.02621 0.08533 0.23317 38 O 0.04846 0.03073 0.26465 39 O 0.03354 0.04027 -0.04311 40 O -0.01139 0.00344 -0.08174 41 O 0.06865 0.13721 0.33351 42 O -0.26900 -0.34502 0.18104 43 O 0.26280 -0.27771 0.07797 44 O -0.00022 -0.00618 1.42687 45 O -0.00076 0.00360 1.41845 46 O 0.00027 0.00131 1.41192 47 Ru -0.00224 0.00476 1.63017 48 Ru 0.00072 0.01228 -2.39248 49 Ru 0.00424 0.09707 0.16638 50 Ru 0.02211 0.00144 -0.38430 51 Ru 0.00863 -0.01378 -0.05858 52 Ru -0.00954 -0.13635 -0.31324 53 Ru 0.04565 0.38073 0.18908 54 Ru -0.37614 0.03579 0.13457 55 Ru -0.00149 -0.00359 1.65131 56 Ru -0.00088 0.01209 -2.35710 57 Ru 0.01079 -0.06059 0.29530 58 Ru 0.01130 0.02347 -0.39043 59 Ru 0.01100 0.03322 0.02697 60 Ru 0.01110 0.11423 -0.56110 61 Ru 0.19074 -0.43252 0.70519 62 Ru -0.00156 -0.00040 1.64680 63 Ru -0.00140 -0.02799 -2.37897 64 Ru 0.00152 -0.00696 0.17681 65 Ru 0.00824 -0.02946 -0.37482 66 Ru 0.00586 -0.01057 0.09268 67 Ru 0.00904 0.15256 -0.14776 68 Ru -0.14378 0.19385 -0.31216 69 O -0.06165 -0.06095 0.60702 70 O 0.26906 -0.27840 0.24820 71 O 0.15139 -0.19591 -0.14712 72 Ti 0.04142 -0.07190 0.01480 73 Ti -0.06794 0.08437 0.38776 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.195161 0.003674 20.157556 ( 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 0.032498 0.006833 23.366334 ( 0.0000, 0.0000, 0.0000) 9 O 3.193159 0.023749 22.724260 ( 0.0000, 0.0000, 0.0000) 10 O 1.240477 1.547753 21.394610 ( 0.0000, 0.0000, 0.0000) 11 O 5.147559 1.544523 21.417893 ( 0.0000, 0.0000, 0.0000) 12 O 0.053268 0.021788 25.670598 ( 0.0000, 0.0000, 0.0000) 13 O 4.458967 1.584886 24.670998 ( 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 3.198633 3.102522 20.159286 ( 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 0.017429 3.044462 23.323640 ( 0.0000, 0.0000, 0.0000) 23 O 3.199752 3.120781 22.619789 ( 0.0000, 0.0000, 0.0000) 24 O 1.233237 4.664694 21.405096 ( 0.0000, 0.0000, 0.0000) 25 O 5.153716 4.657671 21.418321 ( 0.0000, 0.0000, 0.0000) 26 O 0.057084 3.088586 25.905850 ( 0.0000, 0.0000, 0.0000) 27 O 4.510503 4.574365 24.656372 ( 0.0000, 0.0000, 0.0000) 28 O 1.950441 4.595943 24.649266 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197113 6.219073 20.175218 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.007623 6.279370 23.333136 ( 0.0000, 0.0000, 0.0000) 38 O 3.204663 6.222734 22.558055 ( 0.0000, 0.0000, 0.0000) 39 O 1.234085 7.778743 21.401781 ( 0.0000, 0.0000, 0.0000) 40 O 5.151773 7.785603 21.417356 ( 0.0000, 0.0000, 0.0000) 41 O 0.013025 6.246929 25.847107 ( 0.0000, 0.0000, 0.0000) 42 O 4.472332 7.823755 24.664289 ( 0.0000, 0.0000, 0.0000) 43 O 1.984788 7.763151 24.617839 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003110 0.001869 21.421841 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191321 1.525665 21.431310 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218350 -0.047708 24.811801 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.051020 1.637303 24.678640 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004012 3.097609 21.409225 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194211 4.688988 21.410346 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223723 3.144589 24.431610 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004567 6.222884 21.422377 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190082 7.779778 21.435556 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.041143 7.784786 24.648447 ( 0.0000, 0.0000, 0.0000) 69 O 3.249152 6.208302 26.629884 ( 0.0000, 0.0000, 0.0000) 70 O 3.009888 0.169327 26.474236 ( 0.0000, 0.0000, 0.0000) 71 O 1.989658 1.651020 24.598643 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.238261 6.163838 24.997499 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.030685 4.683607 24.926434 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:56:38 -1.54 +inf -535.039393 3 1 iter: 2 06:57:32 -1.29 -2.04 -634.908126 33 1 iter: 3 06:58:32 -1.75 -1.16 -543.552909 35 1 iter: 4 06:59:36 -1.74 -1.64 -533.879603 4 1 iter: 5 07:00:39 -2.68 -2.54 -533.835140 3 1 iter: 6 07:01:43 -3.13 -2.64 -533.788957 3 1 iter: 7 07:02:47 -3.21 -2.88 -533.791902 3 1 iter: 8 07:03:51 -3.74 -2.78 -533.755140 3 1 iter: 9 07:04:55 -3.73 -3.09 -533.761781 3 1 iter: 10 07:05:59 -4.06 -2.91 -533.746709 3 1 iter: 11 07:07:02 -4.24 -3.20 -533.746917 2 1 iter: 12 07:08:06 -4.31 -3.16 -533.747104 3 1 iter: 13 07:09:10 -4.37 -3.20 -533.742170 3 1 iter: 14 07:10:14 -4.54 -3.39 -533.741979 3 1 iter: 15 07:11:17 -4.71 -3.61 -533.741597 2 1 iter: 16 07:12:21 -4.78 -3.67 -533.746110 3 1 iter: 17 07:13:25 -5.26 -3.21 -533.741398 2 1 iter: 18 07:14:29 -5.47 -3.69 -533.741696 3 1 iter: 19 07:15:33 -5.73 -3.80 -533.741545 3 1 iter: 20 07:16:37 -5.76 -3.68 -533.741943 2 1 iter: 21 07:17:41 -5.82 -3.64 -533.741404 2 1 iter: 22 07:18:42 -5.66 -3.92 -533.741534 2 1 iter: 23 07:19:42 -5.49 -3.97 -533.741670 2 1 iter: 24 07:20:42 -5.71 -4.05 -533.741897 2 1 iter: 25 07:21:42 -6.32 -4.07 -533.741580 2 1 iter: 26 07:22:42 -6.64 -4.44 -533.741719 2 1 iter: 27 07:23:42 -6.89 -4.47 -533.741788 2 1 iter: 28 07:24:42 -6.59 -4.20 -533.741752 2 1 iter: 29 07:25:42 -6.80 -4.57 -533.741688 2 1 iter: 30 07:26:41 -7.26 -4.81 -533.741723 2 1 iter: 31 07:27:41 -7.49 -4.91 -533.741696 2 1 Converged after 31 iterations. Dipole moment: (-73.227354, -57.618338, -0.483061) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +441.300768 Potential: -601.012771 External: +0.000000 XC: -397.491516 Entropy (-ST): -1.669073 Local: +24.296359 -------------------------- Free energy: -534.576233 Extrapolated: -533.741696 Dipole-layer corrected work functions: 5.684918, 7.150483 eV Fermi level: -6.41770 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.51763 0.48728 0 337 -6.46791 0.41530 0 338 -6.42397 0.34377 0 339 -6.37196 0.25840 1 336 -6.47999 0.43392 1 337 -6.46415 0.40938 1 338 -6.41829 0.33431 1 339 -6.37135 0.25744 No gap Forces in eV/Ang: 0 O -0.00068 -0.00705 -0.29810 1 O -0.00113 -0.01840 0.51401 2 O -0.45892 -0.00254 -0.66453 3 O 0.45989 -0.00334 -0.66403 4 O 0.01955 -0.08421 -0.13915 5 O -0.03331 0.01763 0.25576 6 O -0.00225 0.00809 -0.06737 7 O -0.00221 0.01234 -0.07645 8 O -0.00365 0.18421 -0.23457 9 O 0.04651 -0.02093 0.17175 10 O 0.02427 -0.03909 -0.00786 11 O -0.00999 -0.04502 -0.08010 12 O 0.09471 0.31784 0.09790 13 O -0.20851 0.09970 -0.26069 14 O -0.00090 -0.00763 -0.35249 15 O -0.00384 0.02688 0.44123 16 O -0.45404 -0.00394 -0.65882 17 O 0.45487 -0.00466 -0.65897 18 O 0.00080 -0.03636 -0.09267 19 O -0.03188 -0.03761 0.28159 20 O -0.03428 -0.01929 -0.02317 21 O 0.03342 -0.01766 -0.02597 22 O -0.02800 -0.01066 0.25117 23 O 0.04755 -0.14020 -0.51671 24 O 0.01264 0.01646 -0.04260 25 O 0.02396 0.07260 -0.10518 26 O -0.08650 -0.16660 0.26761 27 O -0.21072 0.19692 -0.04801 28 O 0.19667 0.20663 -0.03861 29 O -0.00108 0.01732 -0.35695 30 O -0.00085 -0.00417 0.50213 31 O -0.45947 0.00680 -0.65883 32 O 0.46046 0.00766 -0.65984 33 O -0.00505 0.18585 -0.26890 34 O -0.03313 0.02411 0.26618 35 O -0.02450 0.00434 -0.00761 36 O 0.02724 -0.00112 -0.01447 37 O 0.01282 0.03053 0.27008 38 O 0.00202 0.01190 0.38032 39 O 0.04290 0.03323 -0.04109 40 O -0.01672 -0.00430 -0.07865 41 O 0.05343 0.15449 0.35990 42 O -0.25163 -0.35324 0.12033 43 O 0.21715 -0.24107 0.09949 44 O -0.00023 -0.00629 1.42856 45 O -0.00070 0.00277 1.41637 46 O 0.00016 0.00240 1.40884 47 Ru -0.00219 0.00468 1.63012 48 Ru 0.00087 0.01585 -2.39887 49 Ru 0.00572 0.08980 0.10467 50 Ru 0.02088 0.00169 -0.39339 51 Ru 0.01239 -0.00616 -0.08183 52 Ru -0.00921 -0.12512 -0.29692 53 Ru 0.04895 0.37173 0.18767 54 Ru -0.35228 -0.05636 0.22494 55 Ru -0.00137 -0.00344 1.65291 56 Ru -0.00076 0.01238 -2.35701 57 Ru 0.01133 -0.08235 0.25012 58 Ru 0.00962 0.03262 -0.39377 59 Ru 0.01242 0.03548 0.06838 60 Ru 0.00394 0.08689 -0.48711 61 Ru 0.15182 -0.41364 0.71908 62 Ru -0.00131 -0.00024 1.64831 63 Ru -0.00086 -0.03302 -2.38921 64 Ru -0.00064 0.01647 0.11434 65 Ru 0.00816 -0.03751 -0.37791 66 Ru 0.00077 -0.00636 0.09853 67 Ru 0.00692 0.12934 -0.10233 68 Ru -0.12974 0.15987 -0.21468 69 O -0.05352 -0.09056 0.37143 70 O 0.22090 -0.23876 0.16473 71 O 0.10670 -0.27912 -0.12361 72 Ti 0.00333 -0.01306 0.06450 73 Ti -0.02146 0.05657 0.24742 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196087 0.001837 20.151590 ( 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 0.027576 0.008234 23.358102 ( 0.0000, 0.0000, 0.0000) 9 O 3.195822 0.022167 22.729653 ( 0.0000, 0.0000, 0.0000) 10 O 1.240590 1.545798 21.395312 ( 0.0000, 0.0000, 0.0000) 11 O 5.147173 1.541947 21.415200 ( 0.0000, 0.0000, 0.0000) 12 O 0.045352 0.032518 25.658103 ( 0.0000, 0.0000, 0.0000) 13 O 4.453178 1.591782 24.673947 ( 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 3.199581 3.100655 20.154970 ( 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 0.009568 3.039938 23.323285 ( 0.0000, 0.0000, 0.0000) 23 O 3.203490 3.122626 22.588825 ( 0.0000, 0.0000, 0.0000) 24 O 1.233143 4.665309 21.403320 ( 0.0000, 0.0000, 0.0000) 25 O 5.155637 4.660546 21.413538 ( 0.0000, 0.0000, 0.0000) 26 O 0.044085 3.082350 25.929402 ( 0.0000, 0.0000, 0.0000) 27 O 4.512181 4.570693 24.663823 ( 0.0000, 0.0000, 0.0000) 28 O 1.950023 4.590133 24.652788 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196085 6.224305 20.166812 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.007516 6.288568 23.336246 ( 0.0000, 0.0000, 0.0000) 38 O 3.206550 6.223910 22.547902 ( 0.0000, 0.0000, 0.0000) 39 O 1.234960 7.780572 21.399646 ( 0.0000, 0.0000, 0.0000) 40 O 5.152254 7.785650 21.413170 ( 0.0000, 0.0000, 0.0000) 41 O 0.015948 6.255474 25.861215 ( 0.0000, 0.0000, 0.0000) 42 O 4.468315 7.817962 24.677242 ( 0.0000, 0.0000, 0.0000) 43 O 1.988914 7.757915 24.620595 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003094 0.001295 21.419423 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192209 1.518206 21.422991 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216357 -0.046613 24.823383 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.043679 1.647317 24.677018 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004154 3.097706 21.409451 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195631 4.694697 21.391624 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225531 3.140547 24.411225 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003577 6.223400 21.426187 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190977 7.785052 21.431030 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.039195 7.791858 24.638275 ( 0.0000, 0.0000, 0.0000) 69 O 3.247020 6.205898 26.654124 ( 0.0000, 0.0000, 0.0000) 70 O 3.030962 0.147349 26.490288 ( 0.0000, 0.0000, 0.0000) 71 O 1.991484 1.652624 24.592681 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.242697 6.155616 25.021680 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.029988 4.686933 24.966289 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:30:06 -1.55 +inf -534.348631 4 1 iter: 2 07:31:06 -1.70 -2.26 -570.281237 3 1 iter: 3 07:32:06 -2.03 -1.35 -534.637236 4 1 iter: 4 07:33:06 -2.35 -2.21 -533.929311 3 1 iter: 5 07:34:06 -3.13 -2.58 -533.848499 3 1 iter: 6 07:35:06 -3.72 -2.89 -533.841635 3 1 iter: 7 07:36:06 -3.99 -2.95 -533.829118 3 1 iter: 8 07:37:06 -3.89 -3.09 -533.844076 3 1 iter: 9 07:38:05 -4.25 -2.86 -533.822424 3 1 iter: 10 07:39:05 -4.42 -3.18 -533.823310 3 1 iter: 11 07:40:05 -4.63 -3.19 -533.822648 3 1 iter: 12 07:41:04 -4.57 -3.16 -533.821054 3 1 iter: 13 07:42:04 -4.63 -3.28 -533.817590 3 1 iter: 14 07:43:04 -4.90 -3.60 -533.817610 2 1 iter: 15 07:44:04 -5.02 -3.64 -533.817238 3 1 iter: 16 07:45:04 -5.36 -3.87 -533.817674 2 1 iter: 17 07:46:03 -5.81 -3.75 -533.817598 2 1 iter: 18 07:47:03 -6.01 -3.73 -533.817509 3 1 iter: 19 07:48:03 -6.17 -3.97 -533.817338 3 1 iter: 20 07:49:03 -6.23 -3.79 -533.817314 3 1 iter: 21 07:50:04 -6.10 -4.15 -533.817247 2 1 iter: 22 07:51:04 -6.31 -4.31 -533.817272 2 1 iter: 23 07:52:04 -6.42 -4.23 -533.817213 2 1 iter: 24 07:53:04 -6.65 -4.40 -533.817316 2 1 iter: 25 07:54:04 -6.82 -4.37 -533.817213 2 1 iter: 26 07:55:04 -6.95 -4.58 -533.817303 2 1 iter: 27 07:56:04 -7.15 -4.78 -533.817295 2 1 iter: 28 07:57:04 -7.43 -4.75 -533.817300 2 1 Converged after 28 iterations. Dipole moment: (-71.511597, -58.135657, -0.485761) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +440.235967 Potential: -600.220975 External: +0.000000 XC: -397.286582 Entropy (-ST): -1.660023 Local: +24.284302 -------------------------- Free energy: -534.647311 Extrapolated: -533.817300 Dipole-layer corrected work functions: 5.685302, 7.159059 eV Fermi level: -6.42218 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.52032 0.48492 0 337 -6.47244 0.41538 0 338 -6.42610 0.33986 0 339 -6.37766 0.26034 1 336 -6.48621 0.43654 1 337 -6.46590 0.40507 1 338 -6.42144 0.33209 1 339 -6.37525 0.25652 No gap Forces in eV/Ang: 0 O -0.00064 -0.00698 -0.29620 1 O -0.00146 -0.01478 0.51126 2 O -0.45892 -0.00287 -0.66623 3 O 0.45961 -0.00379 -0.66580 4 O 0.00823 -0.08086 -0.15247 5 O -0.02972 0.01681 0.22279 6 O 0.00356 0.00851 -0.07288 7 O -0.00742 0.01317 -0.07851 8 O 0.00666 0.20681 -0.17329 9 O 0.06069 -0.02770 0.14244 10 O 0.02760 -0.02726 -0.03236 11 O -0.00447 -0.02444 -0.09398 12 O 0.10070 0.26941 0.12929 13 O -0.21868 0.03225 -0.28164 14 O -0.00069 -0.00535 -0.35280 15 O -0.00400 0.03077 0.42398 16 O -0.45370 -0.00427 -0.66010 17 O 0.45462 -0.00486 -0.66035 18 O -0.01398 -0.03294 -0.11568 19 O -0.02634 -0.04461 0.28298 20 O -0.03307 -0.01929 -0.02145 21 O 0.03210 -0.01975 -0.02437 22 O 0.03001 0.03464 0.25831 23 O 0.00566 -0.12851 -0.13851 24 O 0.02301 0.02381 -0.03917 25 O 0.02427 0.07847 -0.10114 26 O 0.00257 -0.12859 0.14953 27 O -0.17263 0.22237 -0.04280 28 O 0.16871 0.22815 -0.03852 29 O -0.00104 0.01518 -0.35642 30 O -0.00050 -0.00724 0.48884 31 O -0.45941 0.00728 -0.66037 32 O 0.46018 0.00812 -0.66148 33 O 0.00297 0.20258 -0.24730 34 O -0.02673 0.02897 0.27612 35 O -0.01551 0.00478 -0.01910 36 O 0.01799 0.00135 -0.02567 37 O 0.00942 -0.06032 0.24521 38 O -0.00767 0.01712 0.35462 39 O 0.04393 0.02360 -0.03432 40 O -0.00932 -0.01162 -0.06954 41 O 0.04610 0.12956 0.33717 42 O -0.22231 -0.34769 0.10945 43 O 0.12482 -0.15412 0.11578 44 O -0.00026 -0.00580 1.43194 45 O -0.00065 0.00134 1.41550 46 O 0.00004 0.00341 1.40723 47 Ru -0.00204 0.00493 1.62795 48 Ru 0.00104 0.01997 -2.40408 49 Ru 0.00768 0.07884 0.02816 50 Ru 0.01864 0.00628 -0.40060 51 Ru 0.01394 0.00391 -0.09754 52 Ru -0.00571 -0.09094 -0.22724 53 Ru 0.04351 0.27568 0.13300 54 Ru -0.28540 -0.10622 0.27174 55 Ru -0.00124 -0.00327 1.65232 56 Ru -0.00063 0.01238 -2.35625 57 Ru 0.01167 -0.10627 0.19440 58 Ru 0.00794 0.03998 -0.39132 59 Ru 0.01393 0.02956 0.09939 60 Ru -0.00178 0.04397 -0.29864 61 Ru 0.08182 -0.31087 0.55941 62 Ru -0.00104 -0.00044 1.64783 63 Ru -0.00038 -0.03857 -2.39889 64 Ru -0.00243 0.04399 0.03127 65 Ru 0.00753 -0.04849 -0.37837 66 Ru -0.00037 0.00640 0.10276 67 Ru 0.00907 0.08177 -0.02423 68 Ru -0.09648 0.10878 -0.07153 69 O -0.05022 -0.06288 0.34649 70 O 0.15111 -0.13523 0.16996 71 O 0.04782 -0.34659 -0.08996 72 Ti 0.02173 -0.01805 0.11232 73 Ti 0.04913 0.07624 0.05506 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197005 -0.001057 20.143133 ( 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 0.022595 0.012628 23.348103 ( 0.0000, 0.0000, 0.0000) 9 O 3.199577 0.020093 22.736549 ( 0.0000, 0.0000, 0.0000) 10 O 1.241071 1.543579 21.395277 ( 0.0000, 0.0000, 0.0000) 11 O 5.146796 1.539225 21.410991 ( 0.0000, 0.0000, 0.0000) 12 O 0.038395 0.046452 25.647074 ( 0.0000, 0.0000, 0.0000) 13 O 4.444517 1.598518 24.673271 ( 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 3.200200 3.098380 20.148617 ( 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 0.002428 3.036218 23.325984 ( 0.0000, 0.0000, 0.0000) 23 O 3.206937 3.123052 22.559585 ( 0.0000, 0.0000, 0.0000) 24 O 1.233464 4.666357 21.400996 ( 0.0000, 0.0000, 0.0000) 25 O 5.157949 4.664627 21.407297 ( 0.0000, 0.0000, 0.0000) 26 O 0.031692 3.074519 25.954461 ( 0.0000, 0.0000, 0.0000) 27 O 4.512347 4.569788 24.671204 ( 0.0000, 0.0000, 0.0000) 28 O 1.951257 4.587077 24.656065 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195166 6.232541 20.155131 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.007474 6.296293 23.342103 ( 0.0000, 0.0000, 0.0000) 38 O 3.208332 6.225436 22.540970 ( 0.0000, 0.0000, 0.0000) 39 O 1.236431 7.782631 21.397076 ( 0.0000, 0.0000, 0.0000) 40 O 5.152727 7.785428 21.408049 ( 0.0000, 0.0000, 0.0000) 41 O 0.019462 6.265999 25.879790 ( 0.0000, 0.0000, 0.0000) 42 O 4.462003 7.807884 24.692027 ( 0.0000, 0.0000, 0.0000) 43 O 1.993232 7.751919 24.625155 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002859 0.000902 21.415451 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193129 1.509606 21.412619 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214570 -0.043923 24.836332 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.033592 1.655928 24.679333 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004110 3.098043 21.411532 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197030 4.700826 21.371146 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227252 3.134391 24.394706 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002546 6.224220 21.431564 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192044 7.790844 21.427266 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.036588 7.799543 24.628892 ( 0.0000, 0.0000, 0.0000) 69 O 3.244196 6.202958 26.683217 ( 0.0000, 0.0000, 0.0000) 70 O 3.053980 0.124058 26.509505 ( 0.0000, 0.0000, 0.0000) 71 O 1.993004 1.649293 24.585759 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.247811 6.146519 25.049494 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.030836 4.691621 25.006004 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:59:31 -1.49 +inf -535.210582 4 1 iter: 2 08:00:31 -1.32 -2.04 -629.414034 30 1 iter: 3 08:01:30 -1.72 -1.17 -542.108265 35 1 iter: 4 08:02:25 -1.72 -1.68 -534.331199 3 1 iter: 5 08:03:18 -2.61 -2.27 -534.021897 4 1 iter: 6 08:04:11 -3.30 -2.50 -533.928667 4 1 iter: 7 08:05:04 -3.47 -2.85 -533.907110 3 1 iter: 8 08:05:57 -3.75 -2.95 -533.891519 3 1 iter: 9 08:06:50 -3.60 -3.03 -533.900717 3 1 iter: 10 08:07:43 -3.99 -2.85 -533.885889 3 1 iter: 11 08:08:36 -4.18 -3.01 -533.883708 3 1 iter: 12 08:09:29 -4.31 -3.03 -533.883136 3 1 iter: 13 08:10:22 -4.50 -3.10 -533.876835 3 1 iter: 14 08:11:15 -4.41 -3.21 -533.873806 3 1 iter: 15 08:12:08 -4.49 -3.45 -533.873446 2 1 iter: 16 08:13:01 -4.52 -3.52 -533.881154 3 1 iter: 17 08:13:54 -5.02 -3.10 -533.872868 2 1 iter: 18 08:14:47 -5.29 -3.65 -533.873426 3 1 iter: 19 08:15:40 -5.54 -3.66 -533.872769 3 1 iter: 20 08:16:32 -5.64 -3.70 -533.873267 2 1 iter: 21 08:17:25 -5.70 -3.58 -533.872697 2 1 iter: 22 08:18:18 -5.70 -3.87 -533.872739 2 1 iter: 23 08:19:11 -5.45 -3.92 -533.872890 2 1 iter: 24 08:20:04 -5.80 -4.07 -533.872996 2 1 iter: 25 08:21:02 -6.32 -4.14 -533.872806 2 1 iter: 26 08:22:05 -6.65 -4.33 -533.872865 2 1 iter: 27 08:23:09 -6.83 -4.44 -533.873032 2 1 iter: 28 08:24:13 -6.54 -4.09 -533.872943 2 1 iter: 29 08:25:17 -6.79 -4.45 -533.872891 2 1 iter: 30 08:26:21 -7.11 -4.75 -533.872893 2 1 iter: 31 08:27:24 -7.56 -4.83 -533.872885 2 1 Converged after 31 iterations. Dipole moment: (-69.767299, -58.779869, -0.490205) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +437.887682 Potential: -598.388097 External: +0.000000 XC: -396.823423 Entropy (-ST): -1.652487 Local: +24.277196 -------------------------- Free energy: -534.699129 Extrapolated: -533.872885 Dipole-layer corrected work functions: 5.684925, 7.172163 eV Fermi level: -6.42854 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.52478 0.48240 0 337 -6.48170 0.41990 0 338 -6.42984 0.33549 0 339 -6.38473 0.26146 1 336 -6.49455 0.43951 1 337 -6.46804 0.39832 1 338 -6.42608 0.32922 1 339 -6.38086 0.25534 No gap Forces in eV/Ang: 0 O -0.00061 -0.00664 -0.29521 1 O -0.00175 -0.01019 0.50503 2 O -0.45863 -0.00328 -0.66542 3 O 0.45903 -0.00425 -0.66506 4 O -0.00646 -0.07401 -0.19001 5 O -0.02494 0.01373 0.17804 6 O 0.01125 0.00862 -0.08085 7 O -0.01449 0.01333 -0.08292 8 O 0.01005 0.17466 -0.10416 9 O 0.06276 -0.03588 0.04812 10 O 0.02784 -0.00940 -0.05770 11 O 0.00180 0.00803 -0.10952 12 O 0.12531 0.11180 0.21185 13 O -0.14289 -0.05671 -0.26152 14 O -0.00042 -0.00203 -0.35254 15 O -0.00398 0.03443 0.40497 16 O -0.45305 -0.00462 -0.65877 17 O 0.45405 -0.00504 -0.65907 18 O -0.01835 -0.03572 -0.14827 19 O -0.02023 -0.04936 0.29614 20 O -0.03130 -0.01886 -0.02131 21 O 0.03005 -0.02128 -0.02427 22 O 0.03708 0.06218 0.24128 23 O -0.00685 -0.11369 0.31031 24 O 0.02950 0.02805 -0.02637 25 O 0.02243 0.07302 -0.07597 26 O 0.04215 -0.12370 0.09299 27 O -0.10258 0.20447 0.00029 28 O 0.11875 0.19890 -0.00937 29 O -0.00087 0.01246 -0.35629 30 O -0.00019 -0.00972 0.47293 31 O -0.45887 0.00771 -0.65941 32 O 0.45946 0.00850 -0.66054 33 O 0.01567 0.19084 -0.09646 34 O -0.01866 0.03627 0.29259 35 O -0.00262 0.00618 -0.03789 36 O 0.00464 0.00499 -0.04393 37 O -0.00491 -0.09164 0.19239 38 O 0.00822 0.01417 0.20196 39 O 0.03747 0.01257 -0.02121 40 O 0.00385 -0.00896 -0.05141 41 O 0.02652 0.08540 0.28121 42 O -0.15234 -0.22019 0.01647 43 O 0.02879 -0.05087 0.13363 44 O -0.00036 -0.00488 1.43877 45 O -0.00063 -0.00041 1.41706 46 O -0.00000 0.00417 1.40819 47 Ru -0.00179 0.00542 1.62979 48 Ru 0.00128 0.02474 -2.40547 49 Ru 0.00931 0.06299 -0.07061 50 Ru 0.01555 0.01765 -0.40623 51 Ru 0.01569 0.01858 -0.10086 52 Ru -0.00028 -0.03720 -0.10241 53 Ru -0.00561 0.10408 0.13178 54 Ru -0.15967 -0.08034 0.24767 55 Ru -0.00115 -0.00284 1.65578 56 Ru -0.00058 0.01252 -2.35335 57 Ru 0.01135 -0.13226 0.12237 58 Ru 0.00641 0.04469 -0.38185 59 Ru 0.01904 0.02209 0.11190 60 Ru -0.00586 0.01115 -0.03351 61 Ru -0.02129 -0.12279 0.32208 62 Ru -0.00076 -0.00110 1.65146 63 Ru 0.00001 -0.04540 -2.40568 64 Ru -0.00362 0.07653 -0.07702 65 Ru 0.00643 -0.06467 -0.37699 66 Ru 0.00547 0.01574 0.08581 67 Ru 0.01498 0.02504 0.06481 68 Ru -0.05190 0.04518 0.09376 69 O -0.06974 -0.11166 0.27431 70 O 0.09587 -0.06657 0.10764 71 O -0.03007 -0.35711 0.00569 72 Ti -0.05940 0.02322 0.14043 73 Ti 0.01373 0.03581 -0.13760 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197304 -0.003952 20.135085 ( 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 0.020411 0.018271 23.341167 ( 0.0000, 0.0000, 0.0000) 9 O 3.202623 0.018409 22.740582 ( 0.0000, 0.0000, 0.0000) 10 O 1.241839 1.542351 21.394052 ( 0.0000, 0.0000, 0.0000) 11 O 5.146662 1.538116 21.406733 ( 0.0000, 0.0000, 0.0000) 12 O 0.037764 0.055212 25.646365 ( 0.0000, 0.0000, 0.0000) 13 O 4.437896 1.600557 24.667600 ( 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 3.200137 3.096615 20.142498 ( 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 -0.000318 3.035679 23.331964 ( 0.0000, 0.0000, 0.0000) 23 O 3.208503 3.120808 22.551749 ( 0.0000, 0.0000, 0.0000) 24 O 1.234203 4.667423 21.399346 ( 0.0000, 0.0000, 0.0000) 25 O 5.159484 4.668038 21.402799 ( 0.0000, 0.0000, 0.0000) 26 O 0.026624 3.067994 25.968391 ( 0.0000, 0.0000, 0.0000) 27 O 4.510323 4.573353 24.674739 ( 0.0000, 0.0000, 0.0000) 28 O 1.954269 4.589606 24.657496 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195075 6.240302 20.147698 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.007350 6.298218 23.348698 ( 0.0000, 0.0000, 0.0000) 38 O 3.209412 6.226444 22.541421 ( 0.0000, 0.0000, 0.0000) 39 O 1.237879 7.783840 21.395440 ( 0.0000, 0.0000, 0.0000) 40 O 5.153010 7.785129 21.404599 ( 0.0000, 0.0000, 0.0000) 41 O 0.021629 6.273011 25.894176 ( 0.0000, 0.0000, 0.0000) 42 O 4.456189 7.798986 24.699204 ( 0.0000, 0.0000, 0.0000) 43 O 1.995601 7.748236 24.630052 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002398 0.001125 21.411523 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193562 1.504680 21.405888 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213400 -0.041131 24.845095 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.025819 1.658551 24.685429 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003689 3.098605 21.414984 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197581 4.704179 21.361113 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227392 3.129564 24.393929 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001930 6.224943 21.435889 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192840 7.793987 21.427032 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.034469 7.803678 24.626571 ( 0.0000, 0.0000, 0.0000) 69 O 3.241391 6.199158 26.702209 ( 0.0000, 0.0000, 0.0000) 70 O 3.066791 0.111701 26.520894 ( 0.0000, 0.0000, 0.0000) 71 O 1.992926 1.640686 24.582651 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.248794 6.142580 25.065784 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.031332 4.694474 25.021730 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:30:01 -1.97 +inf -535.258691 3 1 iter: 2 08:31:05 -1.31 -2.02 -638.289733 37 1 iter: 3 08:32:08 -1.72 -1.15 -543.751156 35 1 iter: 4 08:33:13 -1.74 -1.64 -534.030819 4 1 iter: 5 08:34:17 -2.66 -2.57 -533.982773 3 1 iter: 6 08:35:21 -3.20 -2.68 -533.943051 3 1 iter: 7 08:36:25 -3.34 -2.97 -533.948030 3 1 iter: 8 08:37:28 -3.92 -2.83 -533.918671 3 1 iter: 9 08:38:32 -3.74 -3.12 -533.919543 3 1 iter: 10 08:39:36 -4.22 -3.00 -533.907810 3 1 iter: 11 08:40:39 -4.37 -3.38 -533.912275 3 1 iter: 12 08:41:43 -4.54 -3.13 -533.909608 3 1 iter: 13 08:42:47 -4.67 -3.26 -533.905261 3 1 iter: 14 08:43:51 -4.77 -3.46 -533.904860 3 1 iter: 15 08:44:55 -4.89 -3.56 -533.904198 2 1 iter: 16 08:45:58 -4.84 -3.69 -533.906307 2 1 iter: 17 08:47:02 -5.33 -3.32 -533.903783 2 1 iter: 18 08:48:06 -5.60 -3.78 -533.903866 3 1 iter: 19 08:49:10 -5.89 -3.87 -533.903590 3 1 iter: 20 08:50:14 -5.93 -3.83 -533.903779 2 1 iter: 21 08:51:18 -5.93 -3.77 -533.903519 2 1 iter: 22 08:52:21 -5.91 -4.03 -533.903598 2 1 iter: 23 08:53:25 -5.81 -4.14 -533.903861 2 1 iter: 24 08:54:29 -6.46 -4.22 -533.903794 2 1 iter: 25 08:55:30 -6.84 -4.46 -533.903723 2 1 iter: 26 08:56:30 -7.19 -4.52 -533.903845 2 1 iter: 27 08:57:30 -6.78 -4.43 -533.903876 2 1 iter: 28 08:58:30 -6.75 -4.37 -533.903800 2 1 iter: 29 08:59:30 -7.47 -4.88 -533.903790 2 1 Converged after 29 iterations. Dipole moment: (-69.022101, -59.264571, -0.493586) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +435.007395 Potential: -596.090905 External: +0.000000 XC: -396.272215 Entropy (-ST): -1.650719 Local: +24.277295 -------------------------- Free energy: -534.729149 Extrapolated: -533.903790 Dipole-layer corrected work functions: 5.685056, 7.182554 eV Fermi level: -6.43380 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.52852 0.48036 0 337 -6.49008 0.42472 0 338 -6.43549 0.33614 0 339 -6.38987 0.26126 1 336 -6.50038 0.44037 1 337 -6.47152 0.39546 1 338 -6.43011 0.32717 1 339 -6.38541 0.25422 No gap Forces in eV/Ang: 0 O -0.00058 -0.00617 -0.29574 1 O -0.00176 -0.00726 0.49610 2 O -0.45810 -0.00401 -0.66581 3 O 0.45839 -0.00494 -0.66545 4 O -0.00877 -0.04095 -0.11072 5 O -0.02109 0.00948 0.13944 6 O 0.01786 0.00815 -0.08869 7 O -0.02079 0.01263 -0.08924 8 O -0.02476 0.09013 0.01030 9 O 0.04851 -0.04627 -0.02791 10 O 0.02287 0.00992 -0.06310 11 O 0.00594 0.03180 -0.11054 12 O 0.08152 -0.02823 0.20540 13 O -0.04551 -0.10821 -0.19359 14 O -0.00024 0.00060 -0.35094 15 O -0.00386 0.03557 0.39263 16 O -0.45252 -0.00456 -0.65874 17 O 0.45353 -0.00486 -0.65904 18 O -0.01120 -0.01970 -0.09960 19 O -0.01626 -0.04850 0.31965 20 O -0.03036 -0.01683 -0.02232 21 O 0.02888 -0.01974 -0.02493 22 O 0.02425 0.06908 0.18458 23 O -0.01685 -0.07054 0.40956 24 O 0.02786 0.02552 -0.00513 25 O -0.00675 0.04756 -0.03155 26 O 0.02670 -0.00900 -0.00251 27 O -0.03209 0.14655 0.04804 28 O 0.04178 0.13841 0.02801 29 O -0.00067 0.01050 -0.35598 30 O -0.00031 -0.00923 0.46283 31 O -0.45817 0.00806 -0.65962 32 O 0.45874 0.00884 -0.66069 33 O 0.00658 0.15508 0.00602 34 O -0.01284 0.04238 0.30961 35 O 0.00813 0.00649 -0.05491 36 O -0.00660 0.00629 -0.06057 37 O -0.02279 -0.07274 0.14695 38 O 0.00465 0.00851 0.07129 39 O 0.02028 0.00647 -0.00033 40 O 0.01864 -0.00054 -0.02774 41 O 0.02435 -0.02852 0.13048 42 O -0.03021 -0.09642 0.00115 43 O -0.03573 0.03709 0.13731 44 O -0.00050 -0.00532 1.44148 45 O -0.00070 -0.00110 1.41651 46 O 0.00011 0.00532 1.40733 47 Ru -0.00148 0.00530 1.62977 48 Ru 0.00146 0.02677 -2.41023 49 Ru 0.00948 0.04794 -0.14722 50 Ru 0.01277 0.03055 -0.40721 51 Ru 0.01353 0.02601 -0.07562 52 Ru 0.00894 0.00324 0.00886 53 Ru -0.05365 -0.06790 0.08633 54 Ru -0.03022 -0.03272 0.15801 55 Ru -0.00111 -0.00271 1.65633 56 Ru -0.00061 0.01279 -2.35669 57 Ru 0.01108 -0.14673 0.06689 58 Ru 0.00545 0.04434 -0.36901 59 Ru 0.02066 0.01391 0.09404 60 Ru 0.00172 -0.01031 0.13093 61 Ru -0.09544 0.04242 0.11405 62 Ru -0.00058 -0.00090 1.65214 63 Ru 0.00006 -0.04934 -2.41422 64 Ru -0.00274 0.09781 -0.13966 65 Ru 0.00519 -0.07823 -0.37429 66 Ru 0.01383 0.02271 0.05700 67 Ru 0.02257 0.00080 0.10674 68 Ru -0.01731 0.00272 0.19010 69 O -0.06377 -0.10649 0.18943 70 O 0.08882 0.00773 0.07381 71 O -0.08337 -0.26908 0.10281 72 Ti -0.12006 0.05853 0.14054 73 Ti -0.00470 0.07274 -0.06777 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197220 -0.006556 20.128512 ( 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 0.019370 0.024059 23.337867 ( 0.0000, 0.0000, 0.0000) 9 O 3.205175 0.016599 22.742013 ( 0.0000, 0.0000, 0.0000) 10 O 1.242860 1.542053 21.391778 ( 0.0000, 0.0000, 0.0000) 11 O 5.146745 1.538445 21.401918 ( 0.0000, 0.0000, 0.0000) 12 O 0.040990 0.059147 25.653154 ( 0.0000, 0.0000, 0.0000) 13 O 4.433375 1.598582 24.658319 ( 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 3.199709 3.095384 20.137181 ( 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 -0.000159 3.037640 23.340570 ( 0.0000, 0.0000, 0.0000) 23 O 3.208590 3.116948 22.558776 ( 0.0000, 0.0000, 0.0000) 24 O 1.235310 4.668563 21.398408 ( 0.0000, 0.0000, 0.0000) 25 O 5.159923 4.670850 21.399910 ( 0.0000, 0.0000, 0.0000) 26 O 0.026135 3.064461 25.973320 ( 0.0000, 0.0000, 0.0000) 27 O 4.507170 4.580087 24.676337 ( 0.0000, 0.0000, 0.0000) 28 O 1.957874 4.596071 24.658198 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195310 6.248119 20.143743 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.006845 6.296300 23.356426 ( 0.0000, 0.0000, 0.0000) 38 O 3.209818 6.227067 22.546651 ( 0.0000, 0.0000, 0.0000) 39 O 1.239181 7.784501 21.394707 ( 0.0000, 0.0000, 0.0000) 40 O 5.153423 7.784914 21.402401 ( 0.0000, 0.0000, 0.0000) 41 O 0.023166 6.275618 25.904242 ( 0.0000, 0.0000, 0.0000) 42 O 4.451988 7.791273 24.701702 ( 0.0000, 0.0000, 0.0000) 43 O 1.996285 7.746898 24.635905 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001762 0.001918 21.407674 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193821 1.502596 21.402484 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211988 -0.039933 24.850699 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.020525 1.657402 24.693686 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002901 3.099352 21.419431 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197727 4.705403 21.359461 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225600 3.126897 24.403344 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001424 6.225760 21.439437 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193672 7.795443 21.429712 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.032709 7.805354 24.630375 ( 0.0000, 0.0000, 0.0000) 69 O 3.238505 6.194680 26.714618 ( 0.0000, 0.0000, 0.0000) 70 O 3.073439 0.107696 26.527172 ( 0.0000, 0.0000, 0.0000) 71 O 1.991096 1.628414 24.583691 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.245850 6.142911 25.074419 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.031519 4.697559 25.023528 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:01:56 -2.22 +inf -534.773083 3 1 iter: 2 09:02:56 -1.53 -2.12 -602.224751 36 1 iter: 3 09:03:56 -2.00 -1.24 -542.425390 37 1 iter: 4 09:04:56 -1.95 -1.67 -533.969419 4 1 iter: 5 09:05:55 -2.85 -2.88 -533.954497 3 1 iter: 6 09:06:55 -3.35 -2.94 -533.945134 3 1 iter: 7 09:07:55 -3.60 -3.14 -533.948550 3 1 iter: 8 09:08:55 -4.22 -2.97 -533.938721 3 1 iter: 9 09:09:54 -4.08 -3.14 -533.931299 3 1 iter: 10 09:10:54 -4.46 -3.33 -533.931452 2 1 iter: 11 09:11:54 -4.66 -3.31 -533.931235 2 1 iter: 12 09:12:54 -4.85 -3.28 -533.928924 3 1 iter: 13 09:13:54 -4.64 -3.52 -533.932715 3 1 iter: 14 09:14:53 -4.94 -3.18 -533.928167 3 1 iter: 15 09:15:53 -5.25 -3.54 -533.926813 2 1 iter: 16 09:16:53 -5.34 -3.89 -533.926712 2 1 iter: 17 09:17:53 -5.61 -3.87 -533.926501 2 1 iter: 18 09:18:53 -5.90 -4.02 -533.926651 2 1 iter: 19 09:19:53 -6.29 -3.89 -533.926517 2 1 iter: 20 09:20:54 -6.24 -3.94 -533.927294 3 1 iter: 21 09:21:54 -6.26 -3.78 -533.926534 2 1 iter: 22 09:22:54 -6.32 -4.22 -533.926575 2 1 iter: 23 09:23:53 -6.54 -4.15 -533.926580 2 1 iter: 24 09:24:53 -6.82 -4.46 -533.926645 2 1 iter: 25 09:25:53 -6.94 -4.45 -533.926594 2 1 iter: 26 09:26:53 -6.85 -4.47 -533.926764 2 1 iter: 27 09:27:53 -7.38 -4.46 -533.926706 2 1 iter: 28 09:28:53 -7.44 -4.80 -533.926725 2 1 Converged after 28 iterations. Dipole moment: (-68.957130, -59.584482, -0.496074) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +432.005146 Potential: -593.670057 External: +0.000000 XC: -395.715865 Entropy (-ST): -1.652737 Local: +24.280419 -------------------------- Free energy: -534.753094 Extrapolated: -533.926725 Dipole-layer corrected work functions: 5.685016, 7.190061 eV Fermi level: -6.43754 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53073 0.47831 0 337 -6.49501 0.42657 0 338 -6.44206 0.34087 0 339 -6.39330 0.26078 1 336 -6.50437 0.44075 1 337 -6.47528 0.39550 1 338 -6.43331 0.32628 1 339 -6.38867 0.25347 No gap Forces in eV/Ang: 0 O -0.00057 -0.00559 -0.29696 1 O -0.00153 -0.00476 0.48807 2 O -0.45752 -0.00434 -0.66662 3 O 0.45779 -0.00520 -0.66625 4 O -0.00717 0.01129 0.02190 5 O -0.01731 0.00509 0.11013 6 O 0.02298 0.00762 -0.09472 7 O -0.02572 0.01174 -0.09496 8 O -0.06641 -0.01168 0.11836 9 O 0.02582 -0.05192 -0.06917 10 O 0.01258 0.02713 -0.04680 11 O 0.01078 0.03678 -0.08745 12 O 0.00288 -0.10928 0.11838 13 O 0.01135 -0.11204 -0.10190 14 O -0.00012 0.00262 -0.34836 15 O -0.00363 0.03564 0.38673 16 O -0.45210 -0.00468 -0.65923 17 O 0.45308 -0.00490 -0.65948 18 O -0.00536 0.02073 0.02133 19 O -0.01326 -0.04332 0.35022 20 O -0.03015 -0.01389 -0.02319 21 O 0.02844 -0.01649 -0.02536 22 O 0.01649 0.04046 0.05355 23 O -0.01979 -0.02394 0.31889 24 O 0.01467 0.01892 0.02311 25 O -0.01985 0.01422 0.01200 26 O 0.01864 0.05323 -0.01778 27 O 0.00778 0.07011 0.08405 28 O -0.04842 0.05717 0.07488 29 O -0.00049 0.00919 -0.35487 30 O -0.00052 -0.00783 0.45872 31 O -0.45751 0.00827 -0.66035 32 O 0.45812 0.00901 -0.66129 33 O 0.00494 0.01382 0.13152 34 O -0.00844 0.04730 0.32841 35 O 0.01640 0.00640 -0.06874 36 O -0.01537 0.00645 -0.07426 37 O -0.01832 -0.03256 0.07859 38 O -0.01379 0.00196 -0.03263 39 O -0.00305 0.00559 0.02574 40 O 0.03282 0.00842 0.00002 41 O 0.00517 -0.07631 0.03861 42 O 0.07358 0.04230 0.02486 43 O -0.09535 0.09697 0.10953 44 O -0.00057 -0.00575 1.44435 45 O -0.00077 -0.00087 1.41724 46 O 0.00026 0.00534 1.40847 47 Ru -0.00113 0.00564 1.62858 48 Ru 0.00152 0.02770 -2.41365 49 Ru 0.00847 0.03462 -0.19181 50 Ru 0.01020 0.04647 -0.40320 51 Ru 0.00835 0.02868 -0.02051 52 Ru 0.02050 0.03231 0.08576 53 Ru -0.07415 -0.18289 0.03668 54 Ru 0.05972 0.01706 0.04626 55 Ru -0.00108 -0.00248 1.65509 56 Ru -0.00066 0.01201 -2.36136 57 Ru 0.01086 -0.15278 0.03289 58 Ru 0.00475 0.03962 -0.35277 59 Ru 0.01621 0.01206 0.06500 60 Ru 0.01062 -0.02074 0.19784 61 Ru -0.10523 0.12950 -0.05216 62 Ru -0.00047 -0.00127 1.65097 63 Ru -0.00009 -0.05109 -2.41886 64 Ru -0.00127 0.11143 -0.15492 65 Ru 0.00386 -0.09124 -0.36889 66 Ru 0.01689 0.01886 0.03166 67 Ru 0.02784 -0.00890 0.10326 68 Ru 0.00451 -0.02799 0.20514 69 O -0.02505 -0.08115 0.06180 70 O 0.10740 0.01674 0.11463 71 O -0.08140 -0.18060 0.16835 72 Ti -0.10337 0.04642 0.20296 73 Ti -0.02100 0.11360 -0.00566 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196954 -0.007696 20.126021 ( 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 0.018227 0.027305 23.338997 ( 0.0000, 0.0000, 0.0000) 9 O 3.206787 0.014736 22.741216 ( 0.0000, 0.0000, 0.0000) 10 O 1.243740 1.542621 21.389514 ( 0.0000, 0.0000, 0.0000) 11 O 5.147036 1.539597 21.397726 ( 0.0000, 0.0000, 0.0000) 12 O 0.044338 0.058554 25.661446 ( 0.0000, 0.0000, 0.0000) 13 O 4.431164 1.594551 24.649792 ( 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 3.199224 3.095348 20.135312 ( 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 0.001429 3.040152 23.347247 ( 0.0000, 0.0000, 0.0000) 23 O 3.207808 3.113577 22.571664 ( 0.0000, 0.0000, 0.0000) 24 O 1.236244 4.669511 21.398535 ( 0.0000, 0.0000, 0.0000) 25 O 5.159569 4.672427 21.399008 ( 0.0000, 0.0000, 0.0000) 26 O 0.028022 3.064006 25.972930 ( 0.0000, 0.0000, 0.0000) 27 O 4.504466 4.586501 24.677533 ( 0.0000, 0.0000, 0.0000) 28 O 1.959647 4.602450 24.659419 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195709 6.252192 20.144866 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.006325 6.293246 23.362708 ( 0.0000, 0.0000, 0.0000) 38 O 3.209453 6.227304 22.551998 ( 0.0000, 0.0000, 0.0000) 39 O 1.239820 7.784822 21.395052 ( 0.0000, 0.0000, 0.0000) 40 O 5.154191 7.784968 21.401615 ( 0.0000, 0.0000, 0.0000) 41 O 0.023807 6.274648 25.909658 ( 0.0000, 0.0000, 0.0000) 42 O 4.450790 7.787567 24.701991 ( 0.0000, 0.0000, 0.0000) 43 O 1.994986 7.747952 24.641171 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001218 0.002989 21.405352 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194202 1.502910 21.402507 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210313 -0.041507 24.853329 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018572 1.655322 24.700099 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002080 3.100155 21.423282 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197809 4.705018 21.363549 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222998 3.126857 24.413680 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000972 6.226444 21.441739 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194578 7.795750 21.433448 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.031572 7.805300 24.637198 ( 0.0000, 0.0000, 0.0000) 69 O 3.236638 6.190684 26.720212 ( 0.0000, 0.0000, 0.0000) 70 O 3.076683 0.108437 26.531048 ( 0.0000, 0.0000, 0.0000) 71 O 1.988757 1.616695 24.588182 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.241590 6.145277 25.079458 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.031126 4.701269 25.018815 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:31:19 -2.38 +inf -534.288154 3 1 iter: 2 09:32:19 -1.90 -2.31 -564.564508 4 1 iter: 3 09:33:19 -2.17 -1.38 -534.634302 4 1 iter: 4 09:34:19 -2.64 -2.22 -533.956263 3 1 iter: 5 09:35:19 -3.18 -3.07 -533.947565 3 1 iter: 6 09:36:19 -3.82 -3.18 -533.945232 3 1 iter: 7 09:37:19 -4.34 -3.27 -533.943389 3 1 iter: 8 09:38:19 -4.47 -3.38 -533.950661 3 1 iter: 9 09:39:19 -4.78 -3.09 -533.941739 3 1 iter: 10 09:40:19 -5.16 -3.52 -533.941154 2 1 iter: 11 09:41:19 -5.13 -3.55 -533.942746 3 1 iter: 12 09:42:19 -5.27 -3.37 -533.940832 3 1 iter: 13 09:43:14 -5.27 -3.56 -533.939771 2 1 iter: 14 09:44:07 -5.57 -3.76 -533.939496 2 1 iter: 15 09:45:00 -5.99 -3.89 -533.939623 3 1 iter: 16 09:45:53 -5.89 -4.03 -533.939268 3 1 iter: 17 09:46:46 -6.27 -3.98 -533.939492 2 1 iter: 18 09:47:39 -6.69 -4.30 -533.939364 2 1 iter: 19 09:48:32 -6.84 -4.39 -533.939408 2 1 iter: 20 09:49:25 -6.72 -4.29 -533.939428 2 1 iter: 21 09:50:18 -6.99 -4.41 -533.939494 2 1 iter: 22 09:51:10 -7.29 -4.46 -533.939441 2 1 iter: 23 09:52:03 -7.48 -4.66 -533.939475 2 1 Converged after 23 iterations. Dipole moment: (-69.172881, -59.541709, -0.497525) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +429.890953 Potential: -591.936757 External: +0.000000 XC: -395.348757 Entropy (-ST): -1.655992 Local: +24.283082 -------------------------- Free energy: -534.767471 Extrapolated: -533.939475 Dipole-layer corrected work functions: 5.684631, 7.194079 eV Fermi level: -6.43936 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53153 0.47693 0 337 -6.49517 0.42401 0 338 -6.44700 0.34608 0 339 -6.39528 0.26104 1 336 -6.50638 0.44104 1 337 -6.47814 0.39717 1 338 -6.43520 0.32641 1 339 -6.39024 0.25309 No gap Forces in eV/Ang: 0 O -0.00060 -0.00530 -0.29899 1 O -0.00115 -0.00436 0.48459 2 O -0.45819 -0.00473 -0.66527 3 O 0.45847 -0.00551 -0.66491 4 O -0.00357 0.04056 0.09815 5 O -0.01367 0.00264 0.09557 6 O 0.02423 0.00739 -0.09882 7 O -0.02693 0.01112 -0.09937 8 O -0.07875 -0.06832 0.14391 9 O 0.01079 -0.05081 -0.07588 10 O 0.00599 0.03622 -0.01557 11 O 0.01613 0.03117 -0.04584 12 O -0.05547 -0.12566 0.04708 13 O 0.04006 -0.04825 0.02470 14 O -0.00010 0.00381 -0.34820 15 O -0.00328 0.03509 0.38711 16 O -0.45309 -0.00452 -0.65760 17 O 0.45400 -0.00472 -0.65780 18 O -0.00266 0.04661 0.10676 19 O -0.01089 -0.03523 0.37539 20 O -0.03185 -0.01080 -0.02437 21 O 0.02994 -0.01259 -0.02598 22 O 0.00894 0.00378 -0.02904 23 O 0.01322 0.02670 0.09180 24 O 0.00085 0.01296 0.04871 25 O -0.00990 -0.00733 0.04566 26 O -0.00218 0.08678 -0.02056 27 O -0.00374 0.00516 0.09954 28 O -0.10952 -0.03145 0.09718 29 O -0.00037 0.00922 -0.35573 30 O -0.00065 -0.00560 0.46008 31 O -0.45826 0.00840 -0.65887 32 O 0.45889 0.00909 -0.65966 33 O 0.00131 -0.09188 0.16807 34 O -0.00502 0.05020 0.34351 35 O 0.01867 0.00556 -0.07639 36 O -0.01804 0.00521 -0.08161 37 O -0.00088 -0.00309 0.01779 38 O -0.03074 -0.00476 -0.06430 39 O -0.01718 0.00712 0.04834 40 O 0.03955 0.01067 0.02503 41 O 0.00432 -0.06707 0.00586 42 O 0.09894 0.10402 0.05747 43 O -0.11015 0.09472 0.09556 44 O -0.00053 -0.00685 1.44459 45 O -0.00078 0.00003 1.41733 46 O 0.00031 0.00548 1.40883 47 Ru -0.00088 0.00535 1.62917 48 Ru 0.00141 0.02664 -2.41245 49 Ru 0.00656 0.02841 -0.20110 50 Ru 0.00860 0.05644 -0.39820 51 Ru 0.00511 0.02187 0.04404 52 Ru 0.02577 0.04561 0.11470 53 Ru -0.05538 -0.18439 0.07225 54 Ru 0.07867 0.03710 -0.01872 55 Ru -0.00103 -0.00237 1.65543 56 Ru -0.00066 0.01169 -2.36173 57 Ru 0.01039 -0.15054 0.02803 58 Ru 0.00439 0.03508 -0.33934 59 Ru 0.00906 0.01100 0.03108 60 Ru 0.01350 -0.02970 0.19215 61 Ru -0.08247 0.11019 -0.07548 62 Ru -0.00042 -0.00091 1.65149 63 Ru -0.00026 -0.05057 -2.41771 64 Ru -0.00051 0.11179 -0.12634 65 Ru 0.00305 -0.09899 -0.36434 66 Ru 0.01674 0.01199 0.01890 67 Ru 0.02519 -0.01592 0.07535 68 Ru 0.00140 -0.03063 0.15210 69 O -0.02236 -0.05163 0.04335 70 O 0.12020 -0.01212 0.04996 71 O -0.04976 -0.03814 0.16371 72 Ti -0.06038 0.01857 0.18227 73 Ti -0.04014 0.09681 0.02958 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196734 -0.007523 20.126758 ( 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 0.016432 0.027731 23.342316 ( 0.0000, 0.0000, 0.0000) 9 O 3.207721 0.012878 22.739438 ( 0.0000, 0.0000, 0.0000) 10 O 1.244335 1.543625 21.388119 ( 0.0000, 0.0000, 0.0000) 11 O 5.147493 1.540812 21.394863 ( 0.0000, 0.0000, 0.0000) 12 O 0.045366 0.055793 25.667065 ( 0.0000, 0.0000, 0.0000) 13 O 4.430640 1.591549 24.645723 ( 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 3.198896 3.096203 20.136533 ( 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 0.002685 3.041634 23.350527 ( 0.0000, 0.0000, 0.0000) 23 O 3.207625 3.112267 22.580329 ( 0.0000, 0.0000, 0.0000) 24 O 1.236740 4.670212 21.399585 ( 0.0000, 0.0000, 0.0000) 25 O 5.159205 4.673023 21.399548 ( 0.0000, 0.0000, 0.0000) 26 O 0.029304 3.065624 25.971617 ( 0.0000, 0.0000, 0.0000) 27 O 4.502642 4.590247 24.679654 ( 0.0000, 0.0000, 0.0000) 28 O 1.958737 4.605498 24.661639 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195968 6.252423 20.148752 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.006107 6.291277 23.366389 ( 0.0000, 0.0000, 0.0000) 38 O 3.208621 6.227295 22.554531 ( 0.0000, 0.0000, 0.0000) 39 O 1.239826 7.785099 21.396198 ( 0.0000, 0.0000, 0.0000) 40 O 5.155300 7.785211 21.401797 ( 0.0000, 0.0000, 0.0000) 41 O 0.024194 6.272553 25.912409 ( 0.0000, 0.0000, 0.0000) 42 O 4.451651 7.787336 24.702831 ( 0.0000, 0.0000, 0.0000) 43 O 1.992612 7.749961 24.645622 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000852 0.003923 21.405114 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194819 1.504194 21.404524 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208734 -0.044863 24.855992 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018734 1.654466 24.703240 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001483 3.100839 21.425678 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198038 4.703994 21.369204 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.220465 3.128094 24.419262 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000477 6.226954 21.443166 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195480 7.795599 21.436608 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.030787 7.804901 24.643374 ( 0.0000, 0.0000, 0.0000) 69 O 3.235242 6.187711 26.723742 ( 0.0000, 0.0000, 0.0000) 70 O 3.079948 0.109141 26.533102 ( 0.0000, 0.0000, 0.0000) 71 O 1.986899 1.609762 24.593581 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.238203 6.147230 25.083990 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.030059 4.704786 25.015669 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:54:11 -2.64 +inf -534.266213 3 1 iter: 2 09:55:04 -1.95 -2.34 -562.511656 4 1 iter: 3 09:55:57 -2.20 -1.40 -534.477929 4 1 iter: 4 09:56:50 -2.81 -2.27 -533.972012 4 1 iter: 5 09:57:43 -3.28 -3.01 -533.953555 3 1 iter: 6 09:58:36 -3.85 -3.27 -533.950937 3 1 iter: 7 09:59:29 -4.32 -3.53 -533.950251 2 1 iter: 8 10:00:22 -4.80 -3.57 -533.952795 3 1 iter: 9 10:01:15 -5.02 -3.31 -533.949548 2 1 iter: 10 10:02:08 -5.36 -3.72 -533.949046 3 1 iter: 11 10:03:01 -5.57 -3.74 -533.949639 3 1 iter: 12 10:03:54 -5.67 -3.62 -533.949084 2 1 iter: 13 10:04:47 -5.66 -3.72 -533.948415 2 1 iter: 14 10:05:41 -5.96 -4.04 -533.948308 2 1 iter: 15 10:06:34 -6.35 -4.21 -533.948423 2 1 iter: 16 10:07:27 -6.40 -4.23 -533.948254 2 1 iter: 17 10:08:20 -6.87 -4.17 -533.948343 2 1 iter: 18 10:09:13 -7.06 -4.33 -533.948310 2 1 iter: 19 10:10:06 -6.96 -4.45 -533.948389 2 1 iter: 20 10:10:59 -6.92 -4.60 -533.948380 2 1 iter: 21 10:11:57 -7.09 -4.70 -533.948467 2 1 iter: 22 10:13:02 -7.59 -4.54 -533.948402 2 1 Converged after 22 iterations. Dipole moment: (-69.265318, -59.144071, -0.496051) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +429.146474 Potential: -591.325981 External: +0.000000 XC: -395.219996 Entropy (-ST): -1.658138 Local: +24.280170 -------------------------- Free energy: -534.777472 Extrapolated: -533.948402 Dipole-layer corrected work functions: 5.685241, 7.190218 eV Fermi level: -6.43773 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.52908 0.47581 0 337 -6.49143 0.42075 0 338 -6.44737 0.34938 0 339 -6.39452 0.26241 1 336 -6.50466 0.44090 1 337 -6.47751 0.39878 1 338 -6.43347 0.32623 1 339 -6.38845 0.25282 No gap Forces in eV/Ang: 0 O -0.00055 -0.00495 -0.30133 1 O -0.00074 -0.00413 0.48578 2 O -0.45848 -0.00457 -0.66527 3 O 0.45874 -0.00529 -0.66493 4 O -0.00049 0.04539 0.10311 5 O -0.01058 0.00288 0.10270 6 O 0.02291 0.00850 -0.09946 7 O -0.02536 0.01188 -0.10045 8 O -0.06808 -0.05793 0.11960 9 O 0.00693 -0.04572 -0.05228 10 O 0.00517 0.03455 0.01139 11 O 0.02093 0.02572 -0.01156 12 O -0.07019 -0.07596 0.05285 13 O 0.02955 -0.00391 0.07279 14 O -0.00008 0.00401 -0.34942 15 O -0.00295 0.03424 0.39085 16 O -0.45364 -0.00469 -0.65755 17 O 0.45449 -0.00490 -0.65772 18 O -0.00197 0.04550 0.11078 19 O -0.00925 -0.02698 0.38600 20 O -0.03356 -0.00930 -0.02522 21 O 0.03168 -0.01052 -0.02658 22 O 0.00762 -0.00728 -0.05497 23 O -0.01384 0.03604 -0.01224 24 O -0.00675 0.00726 0.06417 25 O 0.00571 -0.01287 0.06372 26 O -0.01166 0.07615 -0.01887 27 O -0.04139 -0.01496 0.09790 28 O -0.11084 -0.04332 0.09901 29 O -0.00035 0.01017 -0.35699 30 O -0.00062 -0.00479 0.46451 31 O -0.45865 0.00845 -0.65887 32 O 0.45926 0.00910 -0.65956 33 O 0.00418 -0.09950 0.12902 34 O -0.00297 0.05092 0.35390 35 O 0.01602 0.00391 -0.07587 36 O -0.01554 0.00314 -0.08096 37 O 0.00674 -0.00454 0.01239 38 O -0.03051 -0.00173 -0.03810 39 O -0.01747 0.00642 0.05826 40 O 0.03502 0.00442 0.03801 41 O 0.00387 -0.02393 0.03232 42 O 0.06515 0.06641 0.07809 43 O -0.07471 0.05796 0.10462 44 O -0.00040 -0.00688 1.44203 45 O -0.00076 0.00087 1.41519 46 O 0.00027 0.00471 1.40701 47 Ru -0.00075 0.00579 1.62938 48 Ru 0.00123 0.02577 -2.41608 49 Ru 0.00456 0.02853 -0.17956 50 Ru 0.00767 0.06176 -0.39324 51 Ru 0.00509 0.01758 0.06976 52 Ru 0.02444 0.03635 0.09197 53 Ru -0.02137 -0.09642 0.03216 54 Ru 0.05179 0.02367 -0.02341 55 Ru -0.00093 -0.00248 1.65549 56 Ru -0.00059 0.01116 -2.36597 57 Ru 0.00938 -0.14622 0.05039 58 Ru 0.00396 0.03145 -0.33113 59 Ru 0.00489 0.00980 -0.00573 60 Ru 0.01060 -0.02079 0.12620 61 Ru -0.03908 0.03921 -0.03478 62 Ru -0.00037 -0.00112 1.65135 63 Ru -0.00036 -0.04930 -2.41975 64 Ru -0.00036 0.10749 -0.08149 65 Ru 0.00255 -0.10276 -0.35989 66 Ru 0.01134 -0.00007 0.00110 67 Ru 0.01831 -0.02076 0.03030 68 Ru -0.01478 -0.03099 0.07629 69 O -0.02619 -0.04294 0.08436 70 O 0.12548 -0.02509 0.06871 71 O -0.01398 0.04424 0.12014 72 Ti -0.03503 -0.01049 0.11505 73 Ti -0.05468 0.04929 0.01314 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196497 -0.006677 20.128766 ( 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 0.011512 0.027939 23.348656 ( 0.0000, 0.0000, 0.0000) 9 O 3.209907 0.008613 22.736553 ( 0.0000, 0.0000, 0.0000) 10 O 1.245498 1.545665 21.386325 ( 0.0000, 0.0000, 0.0000) 11 O 5.148686 1.542977 21.389673 ( 0.0000, 0.0000, 0.0000) 12 O 0.044482 0.051939 25.676124 ( 0.0000, 0.0000, 0.0000) 13 O 4.429074 1.587721 24.640979 ( 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 3.198422 3.098092 20.139712 ( 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 0.003826 3.043377 23.355015 ( 0.0000, 0.0000, 0.0000) 23 O 3.207017 3.111073 22.590262 ( 0.0000, 0.0000, 0.0000) 24 O 1.237403 4.671597 21.402503 ( 0.0000, 0.0000, 0.0000) 25 O 5.159226 4.674258 21.401127 ( 0.0000, 0.0000, 0.0000) 26 O 0.029260 3.068729 25.972547 ( 0.0000, 0.0000, 0.0000) 27 O 4.498592 4.595752 24.686358 ( 0.0000, 0.0000, 0.0000) 28 O 1.955094 4.609079 24.667865 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196401 6.252080 20.155963 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.005881 6.288959 23.373482 ( 0.0000, 0.0000, 0.0000) 38 O 3.206982 6.227515 22.556856 ( 0.0000, 0.0000, 0.0000) 39 O 1.239690 7.785954 21.399027 ( 0.0000, 0.0000, 0.0000) 40 O 5.157887 7.785607 21.402305 ( 0.0000, 0.0000, 0.0000) 41 O 0.025394 6.270342 25.920491 ( 0.0000, 0.0000, 0.0000) 42 O 4.453113 7.786493 24.707980 ( 0.0000, 0.0000, 0.0000) 43 O 1.988243 7.753271 24.655946 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000119 0.005744 21.405802 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196455 1.505843 21.408113 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205768 -0.051041 24.862272 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018490 1.654721 24.708111 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000423 3.102190 21.429234 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198788 4.702762 21.377783 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216108 3.129460 24.424911 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000668 6.227773 21.445984 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197435 7.795631 21.441414 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.028643 7.804766 24.653093 ( 0.0000, 0.0000, 0.0000) 69 O 3.231895 6.181446 26.736150 ( 0.0000, 0.0000, 0.0000) 70 O 3.091224 0.106436 26.540875 ( 0.0000, 0.0000, 0.0000) 71 O 1.984067 1.599659 24.603627 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.232671 6.148755 25.096845 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.026998 4.711575 25.016186 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:15:39 -2.19 +inf -534.077336 3 1 iter: 2 10:16:42 -2.30 -2.57 -543.524607 2 1 iter: 3 10:17:47 -2.50 -1.63 -533.992424 3 1 iter: 4 10:18:51 -3.23 -2.84 -533.980037 3 1 iter: 5 10:19:55 -4.00 -2.91 -533.963292 3 1 iter: 6 10:20:58 -4.36 -3.38 -533.962724 2 1 iter: 7 10:22:02 -4.73 -3.35 -533.961483 3 1 iter: 8 10:23:05 -4.77 -3.49 -533.960958 3 1 iter: 9 10:24:09 -5.11 -3.56 -533.960416 2 1 iter: 10 10:25:13 -5.32 -3.66 -533.962270 3 1 iter: 11 10:26:17 -5.32 -3.40 -533.961073 3 1 iter: 12 10:27:21 -5.35 -3.67 -533.960366 3 1 iter: 13 10:28:25 -5.71 -3.70 -533.960184 3 1 iter: 14 10:29:29 -6.15 -3.94 -533.960131 2 1 iter: 15 10:30:32 -6.39 -4.10 -533.960219 2 1 iter: 16 10:31:36 -6.63 -3.97 -533.960159 2 1 iter: 17 10:32:40 -6.60 -4.22 -533.960279 2 1 iter: 18 10:33:44 -6.85 -4.30 -533.960175 2 1 iter: 19 10:34:49 -6.65 -4.17 -533.960293 2 1 iter: 20 10:35:53 -6.51 -4.40 -533.960364 2 1 iter: 21 10:36:57 -6.76 -4.32 -533.960318 2 1 iter: 22 10:38:00 -7.00 -4.65 -533.960306 2 1 iter: 23 10:39:04 -7.29 -4.59 -533.960330 2 1 iter: 24 10:40:08 -7.33 -4.56 -533.960223 2 1 iter: 25 10:41:12 -7.82 -4.92 -533.960275 2 1 Converged after 25 iterations. Dipole moment: (-69.001620, -58.293680, -0.497440) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.491081 Potential: -589.967454 External: +0.000000 XC: -394.924684 Entropy (-ST): -1.660845 Local: +24.271204 -------------------------- Free energy: -534.790698 Extrapolated: -533.960275 Dipole-layer corrected work functions: 5.684864, 7.194056 eV Fermi level: -6.43946 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.52937 0.47385 0 337 -6.48881 0.41395 0 338 -6.45103 0.35260 0 339 -6.39774 0.26478 1 336 -6.50634 0.44083 1 337 -6.48074 0.40117 1 338 -6.43556 0.32684 1 339 -6.38987 0.25234 No gap Forces in eV/Ang: 0 O -0.00050 -0.00462 -0.30263 1 O -0.00004 -0.00448 0.49132 2 O -0.45779 -0.00457 -0.66502 3 O 0.45797 -0.00519 -0.66478 4 O 0.00649 0.03883 0.09705 5 O -0.00408 0.00428 0.11847 6 O 0.02107 0.01094 -0.09733 7 O -0.02283 0.01359 -0.09864 8 O -0.04566 -0.04003 0.08785 9 O -0.00829 -0.02358 0.00581 10 O 0.00570 0.02536 0.05251 11 O 0.02091 0.02992 0.04473 12 O -0.08625 0.00972 0.04992 13 O 0.00941 0.04953 0.12114 14 O 0.00002 0.00456 -0.34888 15 O -0.00218 0.03341 0.40003 16 O -0.45321 -0.00458 -0.65722 17 O 0.45395 -0.00482 -0.65737 18 O 0.00046 0.03814 0.09439 19 O -0.00543 -0.01329 0.40627 20 O -0.03582 -0.00677 -0.02497 21 O 0.03416 -0.00745 -0.02590 22 O 0.00652 -0.03032 -0.08674 23 O -0.03830 0.04926 -0.13363 24 O -0.01677 -0.00334 0.07990 25 O 0.02277 -0.02654 0.08732 26 O -0.01957 0.04199 -0.03255 27 O -0.08345 -0.08491 0.08329 28 O -0.08029 -0.05877 0.11867 29 O -0.00032 0.01230 -0.35686 30 O -0.00050 -0.00315 0.47433 31 O -0.45812 0.00845 -0.65853 32 O 0.45858 0.00900 -0.65908 33 O 0.00562 -0.10611 0.04004 34 O 0.00117 0.05275 0.37722 35 O 0.01154 0.00101 -0.07192 36 O -0.01111 -0.00008 -0.07652 37 O 0.00745 0.00127 -0.00704 38 O -0.01970 0.00837 0.00324 39 O -0.01454 -0.00179 0.06791 40 O 0.01562 -0.00557 0.05747 41 O -0.00555 0.04284 0.06421 42 O -0.01398 0.00684 0.09365 43 O -0.01765 0.02199 0.12732 44 O -0.00016 -0.00770 1.44392 45 O -0.00061 0.00238 1.41799 46 O 0.00018 0.00398 1.40945 47 Ru -0.00050 0.00576 1.62946 48 Ru 0.00089 0.02349 -2.41138 49 Ru 0.00099 0.03087 -0.14547 50 Ru 0.00559 0.06645 -0.37989 51 Ru 0.00459 0.00561 0.09315 52 Ru 0.01697 0.01318 0.03637 53 Ru 0.03972 0.05360 0.06640 54 Ru -0.00328 -0.00880 0.00259 55 Ru -0.00067 -0.00256 1.65506 56 Ru -0.00049 0.01134 -2.36197 57 Ru 0.00704 -0.14006 0.09003 58 Ru 0.00275 0.02695 -0.31517 59 Ru 0.00184 0.00542 -0.04852 60 Ru 0.00214 0.00102 0.02590 61 Ru 0.00513 -0.04471 0.06638 62 Ru -0.00026 -0.00078 1.65097 63 Ru -0.00032 -0.04739 -2.41375 64 Ru -0.00016 0.09920 -0.01498 65 Ru 0.00146 -0.10740 -0.34730 66 Ru 0.00652 -0.01016 -0.01137 67 Ru 0.00617 -0.02357 -0.02292 68 Ru -0.04155 -0.01852 0.00216 69 O -0.04572 -0.06677 0.12375 70 O 0.15630 -0.04252 0.01456 71 O 0.04067 0.14104 0.07117 72 Ti -0.01468 -0.03945 0.08645 73 Ti -0.06168 -0.03037 0.00295 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196508 -0.005550 20.130962 ( 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 0.002056 0.028404 23.357149 ( 0.0000, 0.0000, 0.0000) 9 O 3.213891 0.001459 22.734217 ( 0.0000, 0.0000, 0.0000) 10 O 1.247434 1.548493 21.384702 ( 0.0000, 0.0000, 0.0000) 11 O 5.150680 1.546171 21.381870 ( 0.0000, 0.0000, 0.0000) 12 O 0.039418 0.049836 25.687075 ( 0.0000, 0.0000, 0.0000) 13 O 4.424885 1.584558 24.636476 ( 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 3.197958 3.100798 20.143972 ( 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 0.003432 3.044267 23.360428 ( 0.0000, 0.0000, 0.0000) 23 O 3.206306 3.110674 22.595821 ( 0.0000, 0.0000, 0.0000) 24 O 1.238152 4.673810 21.407648 ( 0.0000, 0.0000, 0.0000) 25 O 5.160278 4.676581 21.403490 ( 0.0000, 0.0000, 0.0000) 26 O 0.025220 3.071915 25.980091 ( 0.0000, 0.0000, 0.0000) 27 O 4.491812 4.601149 24.700096 ( 0.0000, 0.0000, 0.0000) 28 O 1.948523 4.611915 24.680482 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196873 6.251944 20.164299 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.005473 6.287937 23.384870 ( 0.0000, 0.0000, 0.0000) 38 O 3.204956 6.228487 22.557170 ( 0.0000, 0.0000, 0.0000) 39 O 1.239607 7.787641 21.403728 ( 0.0000, 0.0000, 0.0000) 40 O 5.162043 7.786029 21.402782 ( 0.0000, 0.0000, 0.0000) 41 O 0.027899 6.270591 25.938253 ( 0.0000, 0.0000, 0.0000) 42 O 4.453319 7.783116 24.721089 ( 0.0000, 0.0000, 0.0000) 43 O 1.982557 7.757388 24.674823 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001081 0.008384 21.407362 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199411 1.506186 21.411442 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201575 -0.058811 24.876917 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015755 1.657655 24.715705 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001198 3.104266 21.433936 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200289 4.702685 21.385881 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209775 3.129945 24.427799 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002812 6.229087 21.451293 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200712 7.796695 21.447187 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.024159 7.806353 24.665389 ( 0.0000, 0.0000, 0.0000) 69 O 3.225173 6.169740 26.764633 ( 0.0000, 0.0000, 0.0000) 70 O 3.117348 0.095244 26.557199 ( 0.0000, 0.0000, 0.0000) 71 O 1.980874 1.586956 24.618138 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.225308 6.147853 25.125800 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.021506 4.721896 25.028497 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:43:43 -1.72 +inf -535.469824 3 1 iter: 2 10:44:43 -1.20 -2.00 -657.341919 35 1 iter: 3 10:45:43 -1.63 -1.11 -544.987040 37 1 iter: 4 10:46:43 -1.67 -1.62 -534.152353 4 1 iter: 5 10:47:43 -2.59 -2.48 -534.050498 3 1 iter: 6 10:48:42 -3.06 -2.69 -534.009461 3 1 iter: 7 10:49:42 -3.14 -2.96 -534.018364 3 1 iter: 8 10:50:41 -3.83 -2.81 -533.986991 3 1 iter: 9 10:51:41 -3.69 -3.10 -533.996880 3 1 iter: 10 10:52:40 -4.03 -2.89 -533.976349 3 1 iter: 11 10:53:40 -4.11 -3.27 -533.980693 3 1 iter: 12 10:54:40 -4.30 -3.12 -533.978464 3 1 iter: 13 10:55:39 -4.53 -3.20 -533.974526 3 1 iter: 14 10:56:39 -4.68 -3.35 -533.973438 3 1 iter: 15 10:57:39 -4.78 -3.55 -533.972794 2 1 iter: 16 10:58:38 -4.68 -3.67 -533.973100 2 1 iter: 17 10:59:38 -5.12 -3.50 -533.974475 2 1 iter: 18 11:00:38 -5.27 -3.44 -533.972398 3 1 iter: 19 11:01:37 -5.53 -3.93 -533.972309 3 1 iter: 20 11:02:37 -5.84 -3.74 -533.972383 2 1 iter: 21 11:03:36 -5.65 -3.87 -533.972314 2 1 iter: 22 11:04:36 -5.71 -4.21 -533.972428 2 1 iter: 23 11:05:36 -6.05 -4.35 -533.972556 2 1 iter: 24 11:06:35 -6.50 -4.38 -533.972482 2 1 iter: 25 11:07:35 -6.76 -4.53 -533.972557 2 1 iter: 26 11:08:34 -7.13 -4.36 -533.972642 2 1 iter: 27 11:09:34 -6.66 -4.31 -533.972549 2 1 iter: 28 11:10:40 -6.87 -4.73 -533.972539 2 1 iter: 29 11:11:39 -7.25 -4.85 -533.972543 1 1 iter: 30 11:12:39 -7.68 -4.93 -533.972532 2 1 Converged after 30 iterations. Dipole moment: (-67.875436, -56.982881, -0.498247) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.845051 Potential: -587.810312 External: +0.000000 XC: -394.428255 Entropy (-ST): -1.662764 Local: +24.252367 -------------------------- Free energy: -534.803914 Extrapolated: -533.972532 Dipole-layer corrected work functions: 5.685310, 7.196947 eV Fermi level: -6.44113 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.52871 0.47064 0 337 -6.48669 0.40799 0 338 -6.45450 0.35559 0 339 -6.40155 0.26822 1 336 -6.50712 0.43950 1 337 -6.48328 0.40257 1 338 -6.43696 0.32639 1 339 -6.39078 0.25115 No gap Forces in eV/Ang: 0 O -0.00033 -0.00377 -0.30530 1 O 0.00089 -0.00342 0.49866 2 O -0.45812 -0.00440 -0.66506 3 O 0.45806 -0.00485 -0.66497 4 O 0.01472 0.01890 0.06807 5 O 0.00806 0.00528 0.13890 6 O 0.01865 0.01484 -0.09579 7 O -0.01951 0.01635 -0.09623 8 O 0.03016 -0.03742 0.02571 9 O -0.03722 0.02031 0.10105 10 O 0.00746 0.00233 0.10493 11 O 0.00807 0.03946 0.12649 12 O -0.10384 0.10014 0.03092 13 O -0.01463 0.08285 0.15681 14 O 0.00025 0.00596 -0.35141 15 O -0.00102 0.03284 0.40915 16 O -0.45372 -0.00466 -0.65698 17 O 0.45430 -0.00489 -0.65707 18 O 0.00402 0.03050 0.07298 19 O 0.00313 0.00986 0.43219 20 O -0.03879 -0.00292 -0.02369 21 O 0.03726 -0.00309 -0.02362 22 O 0.01062 -0.05984 -0.11151 23 O -0.03368 0.04794 -0.13593 24 O -0.01300 -0.02185 0.08072 25 O 0.03032 -0.05100 0.11006 26 O -0.01812 -0.03627 -0.08388 27 O -0.11774 -0.15539 0.03932 28 O -0.01943 -0.08526 0.14513 29 O -0.00022 0.01502 -0.35888 30 O -0.00014 -0.00209 0.48362 31 O -0.45873 0.00844 -0.65845 32 O 0.45882 0.00880 -0.65877 33 O 0.00638 -0.11338 -0.08203 34 O 0.01033 0.05558 0.41373 35 O 0.00635 -0.00323 -0.06678 36 O -0.00623 -0.00439 -0.06972 37 O -0.00345 0.01125 -0.02639 38 O -0.00489 0.02434 0.06816 39 O -0.00536 -0.01862 0.08341 40 O -0.02208 -0.01416 0.08347 41 O -0.03261 0.08837 0.08775 42 O -0.12909 -0.05794 0.08477 43 O 0.04131 -0.04047 0.07952 44 O 0.00015 -0.00812 1.44246 45 O -0.00031 0.00391 1.41683 46 O -0.00011 0.00287 1.40735 47 Ru -0.00012 0.00614 1.62894 48 Ru 0.00049 0.02147 -2.41166 49 Ru -0.00409 0.03230 -0.11529 50 Ru 0.00200 0.06982 -0.36643 51 Ru 0.00707 -0.01059 0.12156 52 Ru -0.00116 0.00123 -0.01749 53 Ru 0.11925 0.22649 0.03870 54 Ru -0.06910 -0.06282 0.02390 55 Ru -0.00025 -0.00272 1.65433 56 Ru -0.00036 0.01219 -2.36197 57 Ru 0.00337 -0.13587 0.13587 58 Ru 0.00065 0.02374 -0.29422 59 Ru 0.00155 -0.00372 -0.09087 60 Ru -0.01215 0.01623 -0.07705 61 Ru 0.03895 -0.12222 0.18254 62 Ru -0.00001 -0.00063 1.65010 63 Ru -0.00001 -0.04682 -2.41295 64 Ru -0.00088 0.09177 0.05510 65 Ru -0.00022 -0.11404 -0.32932 66 Ru -0.00245 -0.01776 -0.02297 67 Ru -0.01288 -0.02987 -0.08382 68 Ru -0.06604 -0.01187 -0.07723 69 O -0.06318 -0.02691 0.07238 70 O 0.12432 0.00833 0.00329 71 O 0.10387 0.22008 0.04436 72 Ti -0.02944 -0.00610 0.16634 73 Ti -0.05826 -0.10535 0.02536 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196881 -0.004643 20.132732 ( 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 -0.005324 0.027920 23.362876 ( 0.0000, 0.0000, 0.0000) 9 O 3.216674 -0.003788 22.734848 ( 0.0000, 0.0000, 0.0000) 10 O 1.248992 1.550313 21.385272 ( 0.0000, 0.0000, 0.0000) 11 O 5.152186 1.548874 21.377676 ( 0.0000, 0.0000, 0.0000) 12 O 0.032172 0.051086 25.693053 ( 0.0000, 0.0000, 0.0000) 13 O 4.420837 1.584340 24.636559 ( 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 3.197848 3.103054 20.147666 ( 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 0.001901 3.043143 23.362175 ( 0.0000, 0.0000, 0.0000) 23 O 3.206051 3.111750 22.594149 ( 0.0000, 0.0000, 0.0000) 24 O 1.238562 4.675198 21.412455 ( 0.0000, 0.0000, 0.0000) 25 O 5.161781 4.677882 21.406280 ( 0.0000, 0.0000, 0.0000) 26 O 0.019667 3.072749 25.988172 ( 0.0000, 0.0000, 0.0000) 27 O 4.485825 4.601600 24.712528 ( 0.0000, 0.0000, 0.0000) 28 O 1.942843 4.611061 24.693151 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197127 6.250663 20.168167 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.004968 6.289054 23.393013 ( 0.0000, 0.0000, 0.0000) 38 O 3.203714 6.229841 22.555631 ( 0.0000, 0.0000, 0.0000) 39 O 1.239564 7.788848 21.408291 ( 0.0000, 0.0000, 0.0000) 40 O 5.164884 7.786156 21.403837 ( 0.0000, 0.0000, 0.0000) 41 O 0.029623 6.273275 25.954863 ( 0.0000, 0.0000, 0.0000) 42 O 4.451156 7.779405 24.734446 ( 0.0000, 0.0000, 0.0000) 43 O 1.979052 7.759445 24.690300 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002091 0.010104 21.410130 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201775 1.505385 21.412853 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199804 -0.061937 24.890237 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012044 1.660859 24.721022 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002417 3.105683 21.436060 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201475 4.703717 21.388529 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205358 3.128866 24.426952 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004582 6.229973 21.455526 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203127 7.797722 21.449715 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.019725 7.808309 24.672269 ( 0.0000, 0.0000, 0.0000) 69 O 3.218817 6.160511 26.790587 ( 0.0000, 0.0000, 0.0000) 70 O 3.142352 0.083597 26.572504 ( 0.0000, 0.0000, 0.0000) 71 O 1.980120 1.581481 24.629183 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.219916 6.145872 25.155790 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.016545 4.728717 25.045612 ( 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 11:14:47 -1.85 +inf -534.406535 3 1 iter: 2 11:15:40 -1.79 -2.29 -568.965495 3 1 iter: 3 11:16:33 -2.08 -1.35 -534.804661 4 1 iter: 4 11:17:25 -2.42 -2.21 -534.081395 3 1 iter: 5 11:18:18 -3.14 -2.61 -534.006591 3 1 iter: 6 11:19:11 -3.84 -2.98 -533.998125 3 1 iter: 7 11:20:04 -4.16 -3.14 -533.993974 2 1 iter: 8 11:20:56 -4.26 -3.18 -534.021592 3 1 iter: 9 11:21:49 -4.43 -2.82 -533.989531 3 1 iter: 10 11:22:42 -4.53 -3.32 -533.992816 3 1 iter: 11 11:23:35 -4.73 -3.16 -533.990556 3 1 iter: 12 11:24:28 -4.85 -3.23 -533.989782 3 1 iter: 13 11:25:20 -4.92 -3.31 -533.985852 3 1 iter: 14 11:26:13 -5.25 -3.74 -533.986526 2 1 iter: 15 11:27:06 -5.14 -3.63 -533.985668 3 1 iter: 16 11:27:59 -5.56 -3.97 -533.985783 2 1 iter: 17 11:28:52 -5.73 -4.05 -533.985711 2 1 iter: 18 11:29:44 -6.02 -4.04 -533.985740 3 1 iter: 19 11:30:37 -6.27 -4.09 -533.985588 2 1 iter: 20 11:31:30 -6.55 -3.90 -533.985678 2 1 iter: 21 11:32:23 -6.67 -4.33 -533.985567 2 1 iter: 22 11:33:16 -6.36 -4.40 -533.985596 2 1 iter: 23 11:34:08 -6.54 -4.48 -533.985554 2 1 iter: 24 11:35:09 -6.79 -4.59 -533.985588 2 1 iter: 25 11:36:13 -6.99 -4.63 -533.985540 2 1 iter: 26 11:37:16 -7.02 -4.47 -533.985653 2 1 iter: 27 11:38:19 -7.36 -4.49 -533.985608 2 1 iter: 28 11:39:22 -7.57 -4.86 -533.985634 2 1 Converged after 28 iterations. Dipole moment: (-66.482854, -56.085137, -0.497584) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +422.894977 Potential: -586.206147 External: +0.000000 XC: -394.081796 Entropy (-ST): -1.662586 Local: +24.238625 -------------------------- Free energy: -534.816927 Extrapolated: -533.985634 Dipole-layer corrected work functions: 5.684881, 7.194509 eV Fermi level: -6.43970 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.52607 0.46896 0 337 -6.48459 0.40693 0 338 -6.45267 0.35493 0 339 -6.40110 0.26979 1 336 -6.50476 0.43811 1 337 -6.48182 0.40253 1 338 -6.43550 0.32634 1 339 -6.38880 0.25029 No gap Forces in eV/Ang: 0 O -0.00021 -0.00357 -0.30194 1 O 0.00121 -0.00280 0.50376 2 O -0.45800 -0.00446 -0.66616 3 O 0.45773 -0.00478 -0.66624 4 O 0.01900 -0.00358 0.01820 5 O 0.01634 0.00702 0.16511 6 O 0.01688 0.01814 -0.09301 7 O -0.01687 0.01873 -0.09232 8 O 0.09558 -0.01958 -0.02246 9 O -0.04808 0.04969 0.15293 10 O 0.00513 -0.02555 0.12187 11 O -0.00617 0.01547 0.16326 12 O -0.08596 0.13553 0.01330 13 O -0.00826 0.09334 0.16466 14 O 0.00035 0.00711 -0.34864 15 O -0.00029 0.03316 0.41377 16 O -0.45350 -0.00455 -0.65790 17 O 0.45399 -0.00476 -0.65799 18 O 0.00620 0.01378 0.03182 19 O 0.01011 0.02469 0.44786 20 O -0.04001 -0.00159 -0.02307 21 O 0.03869 -0.00173 -0.02224 22 O 0.01399 -0.08219 -0.10089 23 O -0.03764 0.02650 -0.06290 24 O 0.00707 -0.02495 0.06047 25 O 0.02343 -0.05833 0.09989 26 O -0.01804 -0.07114 -0.09597 27 O -0.12911 -0.09836 0.02810 28 O 0.01960 -0.08895 0.11346 29 O -0.00019 0.01729 -0.35567 30 O 0.00019 -0.00174 0.48746 31 O -0.45870 0.00844 -0.65940 32 O 0.45847 0.00866 -0.65960 33 O 0.00784 -0.08635 -0.16081 34 O 0.01735 0.05703 0.44502 35 O 0.00350 -0.00559 -0.06338 36 O -0.00336 -0.00633 -0.06485 37 O -0.00836 0.00689 -0.04557 38 O 0.00357 0.02971 0.10614 39 O 0.01350 -0.02616 0.07679 40 O -0.04970 -0.01320 0.08640 41 O -0.04369 0.12503 0.02953 42 O -0.12057 -0.10653 0.03251 43 O 0.04832 -0.10073 0.09130 44 O 0.00033 -0.00836 1.44071 45 O -0.00007 0.00435 1.41527 46 O -0.00035 0.00276 1.40442 47 Ru 0.00017 0.00589 1.63102 48 Ru 0.00038 0.01977 -2.40834 49 Ru -0.00639 0.03446 -0.10109 50 Ru -0.00108 0.06595 -0.35644 51 Ru 0.00484 -0.01779 0.11826 52 Ru -0.01282 -0.00487 -0.02963 53 Ru 0.13991 0.27605 0.05328 54 Ru -0.09154 -0.09616 0.02210 55 Ru 0.00011 -0.00292 1.65641 56 Ru -0.00027 0.01392 -2.35755 57 Ru 0.00132 -0.13540 0.16776 58 Ru -0.00130 0.02452 -0.28138 59 Ru 0.00284 -0.01450 -0.08857 60 Ru -0.01859 0.02122 -0.09551 61 Ru 0.03939 -0.11862 0.22896 62 Ru 0.00022 0.00010 1.65216 63 Ru 0.00041 -0.04729 -2.41080 64 Ru -0.00148 0.08665 0.08016 65 Ru -0.00203 -0.11606 -0.31453 66 Ru -0.01116 -0.01676 -0.01221 67 Ru -0.02368 -0.02752 -0.08386 68 Ru -0.06922 -0.01092 -0.07990 69 O -0.02977 -0.00480 0.16342 70 O 0.05134 0.06407 0.00976 71 O 0.09208 0.23671 0.00965 72 Ti -0.07680 -0.00285 -0.00345 73 Ti -0.03808 -0.10050 -0.00554 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197559 -0.003896 20.134545 ( 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 -0.008187 0.026375 23.365889 ( 0.0000, 0.0000, 0.0000) 9 O 3.217271 -0.005824 22.738298 ( 0.0000, 0.0000, 0.0000) 10 O 1.249857 1.550791 21.388390 ( 0.0000, 0.0000, 0.0000) 11 O 5.152929 1.550568 21.378885 ( 0.0000, 0.0000, 0.0000) 12 O 0.024732 0.054522 25.694650 ( 0.0000, 0.0000, 0.0000) 13 O 4.418800 1.586830 24.641903 ( 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 3.198041 3.104757 20.150858 ( 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 0.000532 3.040109 23.359495 ( 0.0000, 0.0000, 0.0000) 23 O 3.205472 3.113815 22.589137 ( 0.0000, 0.0000, 0.0000) 24 O 1.238818 4.675445 21.416548 ( 0.0000, 0.0000, 0.0000) 25 O 5.163217 4.677312 21.410001 ( 0.0000, 0.0000, 0.0000) 26 O 0.014928 3.071865 25.992372 ( 0.0000, 0.0000, 0.0000) 27 O 4.480637 4.598354 24.721248 ( 0.0000, 0.0000, 0.0000) 28 O 1.938879 4.606903 24.703392 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197307 6.247407 20.167242 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.004505 6.290971 23.395739 ( 0.0000, 0.0000, 0.0000) 38 O 3.203127 6.231259 22.554283 ( 0.0000, 0.0000, 0.0000) 39 O 1.239681 7.789068 21.412536 ( 0.0000, 0.0000, 0.0000) 40 O 5.165597 7.785993 21.406213 ( 0.0000, 0.0000, 0.0000) 41 O 0.029765 6.277853 25.964772 ( 0.0000, 0.0000, 0.0000) 42 O 4.448339 7.776212 24.743847 ( 0.0000, 0.0000, 0.0000) 43 O 1.977499 7.758922 24.700917 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002707 0.010655 21.414539 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203026 1.504496 21.413470 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201308 -0.059508 24.899556 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008779 1.662096 24.723102 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003075 3.106048 21.435098 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201937 4.705077 21.387807 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203328 3.127026 24.426239 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.005462 6.230178 21.457675 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204071 7.797811 21.449212 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.016081 7.809207 24.674068 ( 0.0000, 0.0000, 0.0000) 69 O 3.214688 6.155341 26.809545 ( 0.0000, 0.0000, 0.0000) 70 O 3.159263 0.076684 26.582444 ( 0.0000, 0.0000, 0.0000) 71 O 1.981482 1.585252 24.635550 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.215815 6.143689 25.175176 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.012898 4.730731 25.059039 ( 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 11:41:54 -2.17 +inf -534.340610 3 1 iter: 2 11:42:57 -1.89 -2.33 -564.512628 4 1 iter: 3 11:44:01 -2.14 -1.39 -534.273310 4 1 iter: 4 11:45:05 -2.79 -2.42 -534.024178 3 1 iter: 5 11:46:08 -3.32 -2.95 -534.012389 3 1 iter: 6 11:47:11 -3.94 -3.11 -534.007808 3 1 iter: 7 11:48:14 -4.31 -3.28 -534.004760 2 1 iter: 8 11:49:17 -4.32 -3.35 -534.022462 3 1 iter: 9 11:50:21 -4.66 -2.94 -534.002722 3 1 iter: 10 11:51:25 -4.92 -3.44 -534.003124 3 1 iter: 11 11:52:28 -5.15 -3.42 -534.002235 3 1 iter: 12 11:53:31 -5.20 -3.47 -534.001922 3 1 iter: 13 11:54:34 -5.14 -3.62 -534.000624 3 1 iter: 14 11:55:37 -5.59 -3.85 -534.001094 2 1 iter: 15 11:56:40 -5.46 -3.77 -534.000703 2 1 iter: 16 11:57:43 -5.86 -3.69 -534.000612 2 1 iter: 17 11:58:46 -6.06 -4.03 -534.000518 2 1 iter: 18 11:59:49 -6.30 -3.93 -534.000668 3 1 iter: 19 12:00:52 -6.63 -4.16 -534.000573 2 1 iter: 20 12:01:56 -6.18 -4.21 -534.000917 2 1 iter: 21 12:02:59 -6.67 -4.06 -534.000641 2 1 iter: 22 12:04:02 -6.51 -4.32 -534.000791 2 1 iter: 23 12:05:05 -6.78 -4.32 -534.000672 2 1 iter: 24 12:06:08 -6.86 -4.68 -534.000720 2 1 iter: 25 12:07:11 -7.12 -4.64 -534.000667 2 1 iter: 26 12:08:14 -7.62 -4.75 -534.000680 2 1 Converged after 26 iterations. Dipole moment: (-65.299576, -55.939744, -0.496842) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.807079 Potential: -585.348613 External: +0.000000 XC: -393.865884 Entropy (-ST): -1.661332 Local: +24.237404 -------------------------- Free energy: -534.831346 Extrapolated: -534.000680 Dipole-layer corrected work functions: 5.684850, 7.192226 eV Fermi level: -6.43854 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.52517 0.46932 0 337 -6.48562 0.41039 0 338 -6.44974 0.35199 0 339 -6.39910 0.26844 1 336 -6.50324 0.43756 1 337 -6.48022 0.40181 1 338 -6.43452 0.32664 1 339 -6.38753 0.25012 No gap Forces in eV/Ang: 0 O 0.00004 -0.00362 -0.30263 1 O 0.00102 -0.00228 0.50690 2 O -0.45831 -0.00405 -0.66535 3 O 0.45795 -0.00428 -0.66552 4 O 0.01738 -0.02223 -0.03487 5 O 0.01977 0.00875 0.19883 6 O 0.01480 0.02047 -0.09018 7 O -0.01438 0.02047 -0.08803 8 O 0.10438 0.00584 -0.02484 9 O -0.04120 0.05488 0.12468 10 O 0.00607 -0.04440 0.09779 11 O -0.01209 -0.01666 0.14713 12 O -0.04450 0.10796 0.03305 13 O 0.01274 0.07854 0.14086 14 O 0.00049 0.00739 -0.35194 15 O -0.00002 0.03397 0.41566 16 O -0.45355 -0.00481 -0.65709 17 O 0.45400 -0.00497 -0.65718 18 O 0.00433 -0.00419 -0.01308 19 O 0.01466 0.03111 0.44593 20 O -0.03942 -0.00372 -0.02395 21 O 0.03826 -0.00399 -0.02250 22 O 0.01229 -0.09167 -0.03657 23 O -0.03628 -0.00748 0.07592 24 O 0.01902 -0.01232 0.02889 25 O 0.00508 -0.03573 0.05818 26 O -0.01522 -0.05375 -0.06644 27 O -0.08767 -0.02519 0.06202 28 O 0.03221 -0.04029 0.10829 29 O -0.00009 0.01873 -0.35802 30 O 0.00041 -0.00301 0.48689 31 O -0.45896 0.00829 -0.65853 32 O 0.45850 0.00843 -0.65870 33 O 0.01038 -0.01084 -0.14766 34 O 0.02074 0.05563 0.46292 35 O 0.00184 -0.00546 -0.06047 36 O -0.00146 -0.00574 -0.06017 37 O -0.01327 -0.01429 -0.01935 38 O 0.00685 0.02334 0.10959 39 O 0.02832 -0.01949 0.05092 40 O -0.04959 -0.01066 0.06059 41 O -0.05285 0.07995 0.01073 42 O -0.11345 -0.11969 0.02084 43 O 0.04720 -0.06872 0.12181 44 O 0.00038 -0.00699 1.44214 45 O 0.00002 0.00401 1.41663 46 O -0.00043 0.00186 1.40521 47 Ru 0.00025 0.00621 1.62973 48 Ru 0.00044 0.01964 -2.40486 49 Ru -0.00616 0.03852 -0.09345 50 Ru -0.00281 0.05490 -0.35340 51 Ru 0.00196 -0.02384 0.07540 52 Ru -0.02167 -0.01088 -0.00910 53 Ru 0.08555 0.19945 0.00782 54 Ru -0.06471 -0.07736 -0.01566 55 Ru 0.00027 -0.00277 1.65548 56 Ru -0.00029 0.01508 -2.35367 57 Ru 0.00062 -0.13479 0.18906 58 Ru -0.00253 0.02886 -0.28080 59 Ru 0.00647 -0.02698 -0.04701 60 Ru -0.01537 0.00679 -0.06003 61 Ru 0.02334 -0.04678 0.18257 62 Ru 0.00033 -0.00027 1.65108 63 Ru 0.00077 -0.04817 -2.40835 64 Ru -0.00199 0.08037 0.06575 65 Ru -0.00352 -0.11082 -0.30583 66 Ru -0.01803 -0.01084 0.00862 67 Ru -0.02926 -0.00343 -0.03505 68 Ru -0.04146 -0.01027 -0.04135 69 O -0.02259 -0.01634 0.14749 70 O 0.05724 0.06945 0.03666 71 O 0.05416 0.15580 0.00853 72 Ti -0.08248 -0.00362 -0.12641 73 Ti -0.01634 -0.05712 -0.09757 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198662 -0.003004 20.137356 ( 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 -0.009939 0.024446 23.371758 ( 0.0000, 0.0000, 0.0000) 9 O 3.217125 -0.007775 22.743912 ( 0.0000, 0.0000, 0.0000) 10 O 1.251305 1.551059 21.394094 ( 0.0000, 0.0000, 0.0000) 11 O 5.153925 1.553051 21.383136 ( 0.0000, 0.0000, 0.0000) 12 O 0.015298 0.059012 25.701264 ( 0.0000, 0.0000, 0.0000) 13 O 4.417346 1.590214 24.650685 ( 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 3.198149 3.107550 20.155942 ( 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 0.000391 3.034986 23.356105 ( 0.0000, 0.0000, 0.0000) 23 O 3.203311 3.115636 22.590456 ( 0.0000, 0.0000, 0.0000) 24 O 1.239643 4.675717 21.423241 ( 0.0000, 0.0000, 0.0000) 25 O 5.164820 4.675684 21.416992 ( 0.0000, 0.0000, 0.0000) 26 O 0.010405 3.071054 25.993246 ( 0.0000, 0.0000, 0.0000) 27 O 4.471076 4.595020 24.734231 ( 0.0000, 0.0000, 0.0000) 28 O 1.933795 4.602385 24.719974 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198016 6.242286 20.165421 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.003581 6.291344 23.399837 ( 0.0000, 0.0000, 0.0000) 38 O 3.201870 6.233410 22.556933 ( 0.0000, 0.0000, 0.0000) 39 O 1.240318 7.788841 21.419948 ( 0.0000, 0.0000, 0.0000) 40 O 5.165855 7.785579 21.411290 ( 0.0000, 0.0000, 0.0000) 41 O 0.028438 6.283813 25.977350 ( 0.0000, 0.0000, 0.0000) 42 O 4.442997 7.770328 24.755713 ( 0.0000, 0.0000, 0.0000) 43 O 1.975051 7.758644 24.719086 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003688 0.011207 21.422314 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204301 1.504353 21.416166 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204544 -0.053846 24.910893 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004443 1.660705 24.726354 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004295 3.106069 21.433711 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202155 4.705982 21.390005 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200068 3.124968 24.433811 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.006236 6.230280 21.460693 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204811 7.797178 21.449621 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.010571 7.808790 24.678910 ( 0.0000, 0.0000, 0.0000) 69 O 3.208393 6.147215 26.834867 ( 0.0000, 0.0000, 0.0000) 70 O 3.181895 0.071807 26.595134 ( 0.0000, 0.0000, 0.0000) 71 O 1.983577 1.591434 24.646799 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.207156 6.142145 25.196413 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007379 4.732850 25.067755 ( 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 12:10:28 -1.92 +inf -534.857219 3 1 iter: 2 12:11:28 -1.48 -2.12 -606.466951 37 1 iter: 3 12:12:28 -1.94 -1.23 -541.925584 36 1 iter: 4 12:13:28 -1.93 -1.68 -534.105163 4 1 iter: 5 12:14:27 -2.94 -2.67 -534.062294 3 1 iter: 6 12:15:27 -3.31 -2.84 -534.034550 3 1 iter: 7 12:16:27 -3.56 -3.07 -534.036605 2 1 iter: 8 12:17:26 -4.19 -2.93 -534.029164 3 1 iter: 9 12:18:26 -3.86 -3.05 -534.022383 3 1 iter: 10 12:19:25 -4.23 -3.15 -534.015018 3 1 iter: 11 12:20:25 -4.27 -3.38 -534.022072 3 1 iter: 12 12:21:25 -4.56 -3.12 -534.015403 3 1 iter: 13 12:22:25 -4.66 -3.38 -534.013871 2 1 iter: 14 12:23:24 -4.76 -3.52 -534.014339 3 1 iter: 15 12:24:24 -4.83 -3.46 -534.013256 2 1 iter: 16 12:25:23 -4.86 -3.70 -534.012851 3 1 iter: 17 12:26:23 -5.33 -3.63 -534.013020 3 1 iter: 18 12:27:23 -5.47 -3.84 -534.012675 2 1 iter: 19 12:28:23 -5.69 -3.91 -534.012843 2 1 iter: 20 12:29:22 -6.00 -3.77 -534.012662 3 1 iter: 21 12:30:23 -6.09 -3.90 -534.012640 3 1 iter: 22 12:31:22 -6.08 -4.10 -534.012636 2 1 iter: 23 12:32:22 -6.11 -4.05 -534.012986 2 1 iter: 24 12:33:22 -6.42 -4.19 -534.012757 2 1 iter: 25 12:34:21 -6.53 -4.46 -534.012775 2 1 iter: 26 12:35:21 -6.62 -4.54 -534.012870 2 1 iter: 27 12:36:21 -6.93 -4.30 -534.012868 2 1 iter: 28 12:37:20 -7.18 -4.60 -534.012831 2 1 iter: 29 12:38:20 -7.53 -4.86 -534.012885 2 1 Converged after 29 iterations. Dipole moment: (-63.884703, -56.129923, -0.500355) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.441522 Potential: -583.460878 External: +0.000000 XC: -393.405918 Entropy (-ST): -1.662348 Local: +24.243564 -------------------------- Free energy: -534.844059 Extrapolated: -534.012885 Dipole-layer corrected work functions: 5.684645, 7.202680 eV Fermi level: -6.44366 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53094 0.47022 0 337 -6.49350 0.41471 0 338 -6.45387 0.35033 0 339 -6.40211 0.26506 1 336 -6.50832 0.43749 1 337 -6.48558 0.40220 1 338 -6.44028 0.32769 1 339 -6.39283 0.25039 No gap Forces in eV/Ang: 0 O 0.00046 -0.00419 -0.30073 1 O 0.00045 -0.00293 0.51076 2 O -0.45750 -0.00372 -0.66579 3 O 0.45711 -0.00380 -0.66607 4 O 0.01431 -0.03591 -0.08118 5 O 0.02282 0.01003 0.26007 6 O 0.01202 0.02347 -0.08531 7 O -0.01118 0.02253 -0.08156 8 O 0.10250 0.01804 -0.03716 9 O -0.04384 0.05959 0.10246 10 O 0.00992 -0.07330 0.06564 11 O -0.01905 -0.06373 0.11290 12 O -0.00464 0.08765 0.01675 13 O 0.02177 0.03934 0.11074 14 O 0.00061 0.00736 -0.35247 15 O 0.00032 0.03423 0.42115 16 O -0.45241 -0.00485 -0.65771 17 O 0.45282 -0.00495 -0.65779 18 O 0.00389 -0.04000 -0.08547 19 O 0.02016 0.03738 0.44854 20 O -0.03751 -0.00744 -0.02700 21 O 0.03652 -0.00755 -0.02462 22 O 0.00412 -0.10156 0.04900 23 O -0.02043 -0.03111 0.21123 24 O 0.01387 0.00894 -0.01761 25 O -0.01390 0.01549 0.00208 26 O -0.01465 -0.00993 -0.03942 27 O 0.02738 0.01364 0.06788 28 O 0.04537 -0.01545 0.07006 29 O 0.00013 0.02086 -0.35812 30 O 0.00039 -0.00352 0.48719 31 O -0.45800 0.00801 -0.65897 32 O 0.45726 0.00809 -0.65911 33 O 0.00731 0.07103 -0.09051 34 O 0.02330 0.05351 0.49590 35 O -0.00000 -0.00448 -0.05708 36 O 0.00092 -0.00437 -0.05389 37 O -0.01835 -0.03269 0.01203 38 O 0.01608 0.00861 0.07691 39 O 0.04003 0.00314 0.00783 40 O -0.03852 0.00085 0.01181 41 O -0.05506 -0.07312 -0.08357 42 O -0.06541 -0.10379 -0.01389 43 O 0.05861 -0.00058 0.06437 44 O 0.00040 -0.00540 1.44215 45 O 0.00012 0.00324 1.41771 46 O -0.00046 0.00112 1.40571 47 Ru 0.00039 0.00604 1.62995 48 Ru 0.00051 0.01809 -2.40086 49 Ru -0.00459 0.04492 -0.07323 50 Ru -0.00513 0.03632 -0.34585 51 Ru -0.00386 -0.03266 0.01441 52 Ru -0.02487 -0.01787 0.02469 53 Ru -0.00553 0.04548 0.00596 54 Ru -0.00999 -0.00798 -0.06028 55 Ru 0.00046 -0.00271 1.65569 56 Ru -0.00039 0.01720 -2.35007 57 Ru -0.00008 -0.12820 0.22757 58 Ru -0.00394 0.03533 -0.27943 59 Ru 0.00784 -0.03948 0.01911 60 Ru -0.00454 -0.00591 -0.00917 61 Ru 0.01099 0.06033 0.08537 62 Ru 0.00044 -0.00008 1.65132 63 Ru 0.00129 -0.04821 -2.40647 64 Ru -0.00125 0.06723 0.05227 65 Ru -0.00584 -0.10012 -0.29089 66 Ru -0.02270 -0.00509 0.03275 67 Ru -0.02868 0.02602 0.02830 68 Ru -0.00410 -0.00063 0.03138 69 O -0.01029 0.01204 -0.04007 70 O -0.00081 0.11607 0.01172 71 O -0.01727 0.03710 0.04725 72 Ti -0.05120 0.00424 -0.02802 73 Ti -0.00180 0.02414 -0.10522 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199114 -0.002952 20.138314 ( 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 -0.005911 0.023453 23.372836 ( 0.0000, 0.0000, 0.0000) 9 O 3.214782 -0.005484 22.746884 ( 0.0000, 0.0000, 0.0000) 10 O 1.251425 1.549800 21.397506 ( 0.0000, 0.0000, 0.0000) 11 O 5.153632 1.552617 21.388948 ( 0.0000, 0.0000, 0.0000) 12 O 0.014607 0.060458 25.703449 ( 0.0000, 0.0000, 0.0000) 13 O 4.419476 1.591811 24.656388 ( 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 3.198207 3.107732 20.156669 ( 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 0.001973 3.032189 23.353975 ( 0.0000, 0.0000, 0.0000) 23 O 3.201695 3.115688 22.596678 ( 0.0000, 0.0000, 0.0000) 24 O 1.239772 4.675242 21.424549 ( 0.0000, 0.0000, 0.0000) 25 O 5.164590 4.674150 21.420009 ( 0.0000, 0.0000, 0.0000) 26 O 0.012043 3.071252 25.986520 ( 0.0000, 0.0000, 0.0000) 27 O 4.469342 4.592958 24.734766 ( 0.0000, 0.0000, 0.0000) 28 O 1.934237 4.600804 24.722990 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198435 6.240073 20.163213 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.003215 6.289642 23.397907 ( 0.0000, 0.0000, 0.0000) 38 O 3.201723 6.233741 22.561053 ( 0.0000, 0.0000, 0.0000) 39 O 1.240880 7.788085 21.421973 ( 0.0000, 0.0000, 0.0000) 40 O 5.164299 7.785339 21.414030 ( 0.0000, 0.0000, 0.0000) 41 O 0.025963 6.283007 25.973117 ( 0.0000, 0.0000, 0.0000) 42 O 4.440980 7.768955 24.753979 ( 0.0000, 0.0000, 0.0000) 43 O 1.975943 7.758525 24.720985 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003652 0.010326 21.425620 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203500 1.505363 21.418223 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207093 -0.049224 24.909040 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004904 1.657556 24.724753 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004414 3.104980 21.432077 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201543 4.705210 21.391780 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200730 3.125385 24.441796 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.005430 6.229700 21.459999 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203634 7.796091 21.449304 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.010004 7.806837 24.679442 ( 0.0000, 0.0000, 0.0000) 69 O 3.208137 6.147931 26.830468 ( 0.0000, 0.0000, 0.0000) 70 O 3.179242 0.078729 26.592063 ( 0.0000, 0.0000, 0.0000) 71 O 1.984785 1.597730 24.648908 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.204684 6.143323 25.191360 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006649 4.730511 25.058475 ( 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 12:40:36 -2.63 +inf -534.079333 3 1 iter: 2 12:41:36 -3.03 -2.69 -534.899612 4 1 iter: 3 12:42:36 -3.09 -2.16 -534.600149 3 1 iter: 4 12:43:36 -3.58 -2.21 -534.024593 4 1 iter: 5 12:44:35 -4.25 -3.41 -534.021361 3 1 iter: 6 12:45:34 -4.94 -3.47 -534.019590 3 1 iter: 7 12:46:34 -5.13 -3.64 -534.019146 2 1 iter: 8 12:47:33 -5.22 -3.66 -534.019018 3 1 iter: 9 12:48:33 -5.44 -3.74 -534.019177 3 1 iter: 10 12:49:33 -5.46 -3.76 -534.018925 3 1 iter: 11 12:50:33 -5.48 -4.02 -534.020601 3 1 iter: 12 12:51:33 -5.93 -3.55 -534.019035 3 1 iter: 13 12:52:33 -6.16 -4.01 -534.019016 2 1 iter: 14 12:53:32 -6.47 -4.18 -534.019057 2 1 iter: 15 12:54:32 -6.73 -4.05 -534.019036 2 1 iter: 16 12:55:31 -6.96 -4.18 -534.018912 2 1 iter: 17 12:56:31 -6.90 -4.33 -534.018947 2 1 iter: 18 12:57:31 -6.45 -4.35 -534.018782 2 1 iter: 19 12:58:31 -6.95 -4.51 -534.018848 2 1 iter: 20 12:59:31 -7.28 -4.72 -534.018855 2 1 iter: 21 13:00:30 -7.49 -4.76 -534.018843 2 1 Converged after 21 iterations. Dipole moment: (-64.055911, -56.921756, -0.500422) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.601402 Potential: -583.597771 External: +0.000000 XC: -393.431762 Entropy (-ST): -1.664013 Local: +24.241295 -------------------------- Free energy: -534.850850 Extrapolated: -534.018843 Dipole-layer corrected work functions: 5.685399, 7.203637 eV Fermi level: -6.44452 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53271 0.47148 0 337 -6.49600 0.41729 0 338 -6.45541 0.35147 0 339 -6.40145 0.26264 1 336 -6.50960 0.43813 1 337 -6.48686 0.40287 1 338 -6.44130 0.32798 1 339 -6.39420 0.25120 No gap Forces in eV/Ang: 0 O 0.00062 -0.00467 -0.30260 1 O -0.00010 -0.00438 0.50943 2 O -0.45869 -0.00376 -0.66511 3 O 0.45845 -0.00384 -0.66533 4 O 0.01084 -0.02798 -0.07012 5 O 0.01939 0.00951 0.28210 6 O 0.01079 0.02303 -0.08528 7 O -0.01030 0.02206 -0.08117 8 O 0.06951 0.00942 -0.00592 9 O -0.05084 0.04970 0.09509 10 O 0.00900 -0.07560 0.04501 11 O -0.01157 -0.07194 0.07464 12 O -0.00095 0.03048 -0.01742 13 O 0.01030 0.00464 0.06936 14 O 0.00059 0.00639 -0.35433 15 O 0.00013 0.03364 0.42193 16 O -0.45361 -0.00474 -0.65733 17 O 0.45402 -0.00482 -0.65738 18 O 0.00338 -0.04643 -0.07520 19 O 0.01919 0.03133 0.44558 20 O -0.03648 -0.01014 -0.03046 21 O 0.03540 -0.01001 -0.02789 22 O -0.00647 -0.08302 0.07208 23 O -0.00124 -0.01731 0.19266 24 O 0.00444 0.01145 -0.03328 25 O -0.01826 0.03368 -0.01386 26 O -0.03151 0.00059 -0.02125 27 O 0.04908 0.02848 0.07321 28 O 0.02385 -0.00572 0.05280 29 O 0.00025 0.02070 -0.36046 30 O 0.00008 -0.00326 0.48474 31 O -0.45920 0.00795 -0.65835 32 O 0.45847 0.00806 -0.65855 33 O 0.00370 0.07660 -0.02463 34 O 0.02015 0.05147 0.49879 35 O -0.00075 -0.00275 -0.05764 36 O 0.00191 -0.00274 -0.05313 37 O -0.01975 -0.02999 0.05227 38 O 0.01671 -0.00226 0.02085 39 O 0.02283 0.00911 -0.01623 40 O -0.02497 0.00547 -0.00748 41 O -0.05185 -0.11045 -0.09540 42 O -0.02505 -0.06083 -0.00562 43 O 0.02912 0.03184 0.07490 44 O 0.00036 -0.00496 1.43880 45 O 0.00002 0.00253 1.41552 46 O -0.00034 0.00138 1.40399 47 Ru 0.00031 0.00570 1.63131 48 Ru 0.00052 0.01758 -2.40554 49 Ru -0.00218 0.04792 -0.06319 50 Ru -0.00446 0.02797 -0.34621 51 Ru -0.00414 -0.03278 -0.02704 52 Ru -0.01676 -0.02216 0.03993 53 Ru -0.05920 -0.06214 -0.03459 54 Ru 0.02649 0.04948 -0.05582 55 Ru 0.00035 -0.00277 1.65647 56 Ru -0.00047 0.01770 -2.35560 57 Ru 0.00043 -0.12323 0.23337 58 Ru -0.00340 0.03830 -0.28536 59 Ru 0.00491 -0.03431 0.05046 60 Ru 0.00351 -0.00040 0.01646 61 Ru 0.00834 0.08964 0.01285 62 Ru 0.00035 0.00018 1.65236 63 Ru 0.00133 -0.04751 -2.41160 64 Ru -0.00008 0.06205 0.03868 65 Ru -0.00584 -0.09226 -0.29041 66 Ru -0.01696 0.00067 0.03564 67 Ru -0.01876 0.03125 0.05581 68 Ru 0.01822 0.02133 0.04802 69 O -0.00492 0.01148 -0.02644 70 O -0.00012 0.09292 0.06672 71 O -0.04125 -0.04113 0.06510 72 Ti -0.03369 0.01382 0.00734 73 Ti 0.00786 0.05888 0.00164 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199891 -0.003179 20.138638 ( 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 -0.003047 0.022928 23.376645 ( 0.0000, 0.0000, 0.0000) 9 O 3.212470 -0.004381 22.752085 ( 0.0000, 0.0000, 0.0000) 10 O 1.252490 1.547876 21.401956 ( 0.0000, 0.0000, 0.0000) 11 O 5.153784 1.552118 21.394438 ( 0.0000, 0.0000, 0.0000) 12 O 0.011954 0.062611 25.709846 ( 0.0000, 0.0000, 0.0000) 13 O 4.420084 1.592654 24.662186 ( 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 3.198162 3.108050 20.157563 ( 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 0.003624 3.027779 23.354957 ( 0.0000, 0.0000, 0.0000) 23 O 3.199591 3.115165 22.609209 ( 0.0000, 0.0000, 0.0000) 24 O 1.240336 4.675598 21.427375 ( 0.0000, 0.0000, 0.0000) 25 O 5.164493 4.673755 21.424250 ( 0.0000, 0.0000, 0.0000) 26 O 0.011866 3.071836 25.980893 ( 0.0000, 0.0000, 0.0000) 27 O 4.464967 4.593056 24.741438 ( 0.0000, 0.0000, 0.0000) 28 O 1.933287 4.600068 24.732182 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199179 6.238908 20.162325 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.002215 6.286714 23.401191 ( 0.0000, 0.0000, 0.0000) 38 O 3.201185 6.234564 22.567082 ( 0.0000, 0.0000, 0.0000) 39 O 1.241941 7.787878 21.425846 ( 0.0000, 0.0000, 0.0000) 40 O 5.163336 7.785246 21.417388 ( 0.0000, 0.0000, 0.0000) 41 O 0.022988 6.280922 25.973691 ( 0.0000, 0.0000, 0.0000) 42 O 4.437464 7.764263 24.756725 ( 0.0000, 0.0000, 0.0000) 43 O 1.975641 7.759813 24.731721 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004042 0.009640 21.429540 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203297 1.506081 21.421993 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207951 -0.046604 24.911734 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004153 1.655420 24.725536 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005256 3.103905 21.432784 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201359 4.704537 21.396333 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199527 3.126738 24.454169 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004973 6.229514 21.461868 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203093 7.795728 21.451770 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.007724 7.805721 24.685051 ( 0.0000, 0.0000, 0.0000) 69 O 3.205102 6.144659 26.836379 ( 0.0000, 0.0000, 0.0000) 70 O 3.185766 0.084448 26.596198 ( 0.0000, 0.0000, 0.0000) 71 O 1.984645 1.599450 24.657724 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198149 6.144876 25.196884 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003960 4.732304 25.052873 ( 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 13:02:45 -2.39 +inf -534.135185 3 1 iter: 2 13:03:42 -2.43 -2.67 -541.899148 3 1 iter: 3 13:04:35 -2.74 -1.64 -534.103152 4 1 iter: 4 13:05:28 -3.26 -2.77 -534.039567 3 1 iter: 5 13:06:21 -3.98 -2.96 -534.025462 3 1 iter: 6 13:07:14 -4.36 -3.30 -534.023915 3 1 iter: 7 13:08:07 -4.84 -3.48 -534.024037 2 1 iter: 8 13:09:00 -5.00 -3.53 -534.024133 2 1 iter: 9 13:09:52 -5.35 -3.70 -534.024035 2 1 iter: 10 13:10:45 -5.26 -3.64 -534.025674 2 1 iter: 11 13:11:38 -5.46 -3.50 -534.023947 3 1 iter: 12 13:12:31 -5.76 -3.93 -534.024187 3 1 iter: 13 13:13:24 -6.07 -4.09 -534.023828 3 1 iter: 14 13:14:17 -6.33 -4.12 -534.023969 2 1 iter: 15 13:15:10 -6.51 -4.27 -534.023879 2 1 iter: 16 13:16:03 -6.81 -4.21 -534.024014 2 1 iter: 17 13:16:55 -7.18 -4.18 -534.023878 2 1 iter: 18 13:17:48 -7.13 -4.38 -534.023955 2 1 iter: 19 13:18:41 -7.07 -4.45 -534.023812 2 1 iter: 20 13:19:34 -7.03 -4.35 -534.023959 2 1 iter: 21 13:20:27 -7.17 -4.49 -534.023923 2 1 iter: 22 13:21:19 -7.24 -4.77 -534.023975 2 1 iter: 23 13:22:12 -7.40 -4.58 -534.023943 2 1 Converged after 23 iterations. Dipole moment: (-63.773816, -57.463391, -0.502408) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +418.448960 Potential: -582.668472 External: +0.000000 XC: -393.224783 Entropy (-ST): -1.666478 Local: +24.253590 -------------------------- Free energy: -534.857182 Extrapolated: -534.023943 Dipole-layer corrected work functions: 5.685108, 7.209370 eV Fermi level: -6.44724 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53591 0.47214 0 337 -6.49869 0.41724 0 338 -6.45922 0.35328 0 339 -6.40324 0.26117 1 336 -6.51264 0.43861 1 337 -6.49051 0.40435 1 338 -6.44466 0.32903 1 339 -6.39748 0.25207 No gap Forces in eV/Ang: 0 O 0.00077 -0.00522 -0.30262 1 O -0.00069 -0.00575 0.51000 2 O -0.45809 -0.00392 -0.66501 3 O 0.45794 -0.00393 -0.66524 4 O 0.00600 -0.01175 -0.03429 5 O 0.01803 0.00877 0.31644 6 O 0.01089 0.02324 -0.08596 7 O -0.01032 0.02194 -0.08141 8 O 0.03980 -0.01372 0.00406 9 O -0.06851 0.04367 0.11047 10 O -0.00284 -0.06738 0.02356 11 O 0.00615 -0.07514 0.05493 12 O 0.00766 -0.02616 -0.07311 13 O -0.00789 -0.01135 0.03791 14 O 0.00049 0.00581 -0.35380 15 O 0.00023 0.03300 0.42559 16 O -0.45312 -0.00458 -0.65731 17 O 0.45346 -0.00464 -0.65733 18 O 0.00513 -0.05178 -0.04257 19 O 0.02025 0.02815 0.46119 20 O -0.03581 -0.01138 -0.03288 21 O 0.03487 -0.01089 -0.03001 22 O -0.02303 -0.06015 0.05803 23 O 0.02595 -0.01424 0.12037 24 O -0.01494 0.00308 -0.04672 25 O -0.00997 0.03187 -0.01929 26 O -0.04501 0.01335 0.02491 27 O 0.06384 0.04450 0.06932 28 O -0.01370 -0.00038 0.03863 29 O 0.00038 0.02110 -0.36044 30 O -0.00028 -0.00239 0.48612 31 O -0.45864 0.00797 -0.65825 32 O 0.45786 0.00804 -0.65847 33 O -0.00289 0.06962 0.04944 34 O 0.01878 0.05119 0.52075 35 O -0.00036 -0.00239 -0.05911 36 O 0.00192 -0.00231 -0.05302 37 O -0.01382 -0.01155 0.05064 38 O 0.02199 -0.00220 -0.05435 39 O -0.00916 0.00673 -0.04737 40 O -0.01166 0.01267 -0.01113 41 O -0.04408 -0.09905 -0.07472 42 O 0.03466 0.00566 -0.02368 43 O -0.03696 0.06806 0.02814 44 O 0.00035 -0.00487 1.43903 45 O -0.00001 0.00224 1.41639 46 O -0.00029 0.00164 1.40531 47 Ru 0.00034 0.00533 1.63121 48 Ru 0.00050 0.01665 -2.40376 49 Ru 0.00026 0.04943 -0.04891 50 Ru -0.00519 0.02179 -0.33957 51 Ru -0.00203 -0.03108 -0.04204 52 Ru -0.00770 -0.02625 0.06201 53 Ru -0.07813 -0.11005 0.04385 54 Ru 0.04474 0.07980 -0.01598 55 Ru 0.00033 -0.00288 1.65568 56 Ru -0.00040 0.01828 -2.35471 57 Ru 0.00024 -0.11868 0.25014 58 Ru -0.00353 0.04130 -0.28022 59 Ru -0.00252 -0.03213 0.06402 60 Ru 0.00837 0.00456 0.02693 61 Ru 0.00899 0.06577 -0.03076 62 Ru 0.00032 0.00065 1.65181 63 Ru 0.00148 -0.04669 -2.41030 64 Ru 0.00157 0.05698 0.04653 65 Ru -0.00659 -0.08730 -0.28185 66 Ru -0.01072 0.00349 0.03141 67 Ru -0.00940 0.03170 0.06305 68 Ru 0.02401 0.04062 0.03482 69 O -0.00660 0.03256 -0.04618 70 O 0.00153 0.06868 -0.01877 71 O -0.02245 -0.06353 0.02916 72 Ti 0.01859 0.00476 0.03714 73 Ti 0.01222 0.03130 0.05970 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.200357 -0.003660 20.137832 ( 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 -0.000561 0.022673 23.378187 ( 0.0000, 0.0000, 0.0000) 9 O 3.209976 -0.002845 22.756775 ( 0.0000, 0.0000, 0.0000) 10 O 1.252934 1.545526 21.404430 ( 0.0000, 0.0000, 0.0000) 11 O 5.153920 1.550244 21.398151 ( 0.0000, 0.0000, 0.0000) 12 O 0.011409 0.063231 25.711677 ( 0.0000, 0.0000, 0.0000) 13 O 4.420162 1.592733 24.665255 ( 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 3.198225 3.107002 20.156791 ( 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 0.004100 3.024604 23.357059 ( 0.0000, 0.0000, 0.0000) 23 O 3.199046 3.114335 22.618119 ( 0.0000, 0.0000, 0.0000) 24 O 1.240331 4.675836 21.427567 ( 0.0000, 0.0000, 0.0000) 25 O 5.164189 4.674276 21.425671 ( 0.0000, 0.0000, 0.0000) 26 O 0.011206 3.072382 25.978418 ( 0.0000, 0.0000, 0.0000) 27 O 4.464237 4.594453 24.745507 ( 0.0000, 0.0000, 0.0000) 28 O 1.933027 4.600192 24.736773 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199490 6.240135 20.162715 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001491 6.284836 23.403813 ( 0.0000, 0.0000, 0.0000) 38 O 3.201414 6.234870 22.569514 ( 0.0000, 0.0000, 0.0000) 39 O 1.242345 7.787919 21.426539 ( 0.0000, 0.0000, 0.0000) 40 O 5.162561 7.785465 21.418638 ( 0.0000, 0.0000, 0.0000) 41 O 0.020682 6.277666 25.972101 ( 0.0000, 0.0000, 0.0000) 42 O 4.436335 7.761848 24.756986 ( 0.0000, 0.0000, 0.0000) 43 O 1.975106 7.761586 24.736942 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004163 0.008652 21.430344 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202941 1.505942 21.424816 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206864 -0.047123 24.913607 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004525 1.655704 24.725695 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005601 3.102735 21.434464 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201389 4.704204 21.398853 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199376 3.128410 24.460464 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004463 6.229459 21.463345 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202576 7.796258 21.454173 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.007131 7.806046 24.688282 ( 0.0000, 0.0000, 0.0000) 69 O 3.203686 6.143971 26.837516 ( 0.0000, 0.0000, 0.0000) 70 O 3.187962 0.089088 26.597163 ( 0.0000, 0.0000, 0.0000) 71 O 1.984139 1.598571 24.662154 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.195507 6.145889 25.198941 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003048 4.733684 25.050211 ( 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 13:24:12 -2.89 +inf -534.057356 3 1 iter: 2 13:25:05 -3.20 -2.97 -534.601245 3 1 iter: 3 13:26:07 -3.47 -2.22 -534.143426 3 1 iter: 4 13:27:10 -3.92 -2.59 -534.031193 3 1 iter: 5 13:28:13 -4.80 -3.42 -534.028962 3 1 iter: 6 13:29:17 -5.21 -3.51 -534.028236 2 1 iter: 7 13:30:20 -5.67 -3.76 -534.028359 3 1 iter: 8 13:31:24 -5.53 -3.65 -534.028254 2 1 iter: 9 13:32:27 -5.79 -3.91 -534.028040 2 1 iter: 10 13:33:31 -5.84 -3.94 -534.028646 2 1 iter: 11 13:34:34 -5.98 -3.73 -534.028213 2 1 iter: 12 13:35:37 -6.08 -4.13 -534.028315 2 1 iter: 13 13:36:40 -6.35 -3.98 -534.027907 2 1 iter: 14 13:37:44 -6.61 -4.16 -534.028102 2 1 iter: 15 13:38:47 -6.89 -4.27 -534.027993 2 1 iter: 16 13:39:51 -7.30 -4.45 -534.028022 2 1 iter: 17 13:40:54 -7.33 -4.41 -534.027991 2 1 iter: 18 13:41:57 -7.65 -4.58 -534.027989 2 1 Converged after 18 iterations. Dipole moment: (-63.679265, -57.664989, -0.501574) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +418.281126 Potential: -582.525430 External: +0.000000 XC: -393.203509 Entropy (-ST): -1.666820 Local: +24.253234 -------------------------- Free energy: -534.861399 Extrapolated: -534.027989 Dipole-layer corrected work functions: 5.684732, 7.206463 eV Fermi level: -6.44560 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53436 0.47227 0 337 -6.49661 0.41655 0 338 -6.45810 0.35414 0 339 -6.40191 0.26165 1 336 -6.51110 0.43876 1 337 -6.48920 0.40488 1 338 -6.44324 0.32940 1 339 -6.39612 0.25251 No gap Forces in eV/Ang: 0 O 0.00084 -0.00528 -0.30347 1 O -0.00106 -0.00610 0.51211 2 O -0.45807 -0.00381 -0.66436 3 O 0.45794 -0.00381 -0.66461 4 O 0.00413 0.00487 0.01336 5 O 0.01604 0.00827 0.32513 6 O 0.01267 0.02305 -0.08763 7 O -0.01203 0.02152 -0.08274 8 O 0.01371 -0.02875 0.01293 9 O -0.05754 0.02654 0.09588 10 O -0.00809 -0.04307 0.01311 11 O 0.00685 -0.06264 0.04591 12 O -0.00059 -0.02841 -0.07194 13 O -0.01079 -0.00724 0.03597 14 O 0.00046 0.00562 -0.35358 15 O 0.00019 0.03306 0.42855 16 O -0.45329 -0.00466 -0.65651 17 O 0.45353 -0.00472 -0.65654 18 O 0.00630 -0.04086 0.02735 19 O 0.01969 0.02044 0.48228 20 O -0.03665 -0.01103 -0.03259 21 O 0.03597 -0.01036 -0.02961 22 O -0.02113 -0.03130 0.00494 23 O 0.02391 -0.01101 -0.01256 24 O -0.01409 -0.00892 -0.03005 25 O -0.00261 0.00689 -0.00456 26 O -0.04487 0.00825 0.04984 27 O 0.04081 0.04320 0.06256 28 O -0.01006 -0.00215 0.04212 29 O 0.00051 0.02027 -0.36045 30 O -0.00047 -0.00240 0.48891 31 O -0.45872 0.00793 -0.65759 32 O 0.45796 0.00796 -0.65784 33 O -0.00550 0.04681 0.08026 34 O 0.01701 0.05254 0.53152 35 O 0.00146 -0.00314 -0.06249 36 O 0.00025 -0.00267 -0.05525 37 O -0.00216 0.00244 0.02506 38 O 0.01423 -0.00183 -0.06979 39 O -0.02427 -0.00661 -0.03823 40 O -0.00167 0.01033 0.00571 41 O -0.03937 -0.03817 -0.01125 42 O 0.04178 0.03760 -0.01511 43 O -0.07134 0.04478 0.00644 44 O 0.00033 -0.00505 1.44081 45 O -0.00007 0.00269 1.41736 46 O -0.00023 0.00137 1.40680 47 Ru 0.00034 0.00548 1.63250 48 Ru 0.00055 0.01778 -2.40238 49 Ru 0.00188 0.04986 -0.04717 50 Ru -0.00544 0.02431 -0.33275 51 Ru -0.00464 -0.02796 -0.03826 52 Ru 0.00568 -0.02374 0.06022 53 Ru -0.04571 -0.09721 0.02635 54 Ru 0.02878 0.04442 0.03299 55 Ru 0.00029 -0.00266 1.65645 56 Ru -0.00022 0.01765 -2.35384 57 Ru 0.00017 -0.11973 0.25162 58 Ru -0.00341 0.04190 -0.27285 59 Ru -0.01127 -0.02197 0.04150 60 Ru 0.00514 -0.00631 0.01384 61 Ru 0.01184 0.00829 -0.01946 62 Ru 0.00028 0.00032 1.65258 63 Ru 0.00148 -0.04704 -2.40818 64 Ru 0.00208 0.05811 0.05859 65 Ru -0.00630 -0.08886 -0.27693 66 Ru -0.00256 0.00497 0.01870 67 Ru -0.00166 0.03965 0.04986 68 Ru 0.01003 0.04372 -0.01632 69 O -0.00636 0.04179 -0.00059 70 O 0.01604 0.06400 -0.00482 71 O 0.00647 -0.04228 0.02666 72 Ti 0.04185 0.00030 0.01278 73 Ti 0.01089 -0.00934 0.05400 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.201072 -0.003995 20.137343 ( 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 0.001209 0.021685 23.380381 ( 0.0000, 0.0000, 0.0000) 9 O 3.206847 -0.001493 22.763974 ( 0.0000, 0.0000, 0.0000) 10 O 1.253459 1.542438 21.407680 ( 0.0000, 0.0000, 0.0000) 11 O 5.154281 1.547388 21.402665 ( 0.0000, 0.0000, 0.0000) 12 O 0.008975 0.064494 25.712364 ( 0.0000, 0.0000, 0.0000) 13 O 4.419357 1.593383 24.670169 ( 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 3.198477 3.105441 20.157122 ( 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 0.003593 3.020075 23.358893 ( 0.0000, 0.0000, 0.0000) 23 O 3.198881 3.113644 22.624911 ( 0.0000, 0.0000, 0.0000) 24 O 1.240239 4.676052 21.428032 ( 0.0000, 0.0000, 0.0000) 25 O 5.164180 4.674968 21.427511 ( 0.0000, 0.0000, 0.0000) 26 O 0.008126 3.072810 25.979077 ( 0.0000, 0.0000, 0.0000) 27 O 4.463315 4.596267 24.753319 ( 0.0000, 0.0000, 0.0000) 28 O 1.931805 4.599389 24.744707 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199710 6.242111 20.164341 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000643 6.283681 23.407762 ( 0.0000, 0.0000, 0.0000) 38 O 3.201813 6.235493 22.570009 ( 0.0000, 0.0000, 0.0000) 39 O 1.242438 7.787970 21.427392 ( 0.0000, 0.0000, 0.0000) 40 O 5.162039 7.785857 21.420289 ( 0.0000, 0.0000, 0.0000) 41 O 0.017809 6.274922 25.973460 ( 0.0000, 0.0000, 0.0000) 42 O 4.435172 7.759068 24.759700 ( 0.0000, 0.0000, 0.0000) 43 O 1.972974 7.763882 24.744969 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004304 0.007254 21.431133 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203062 1.504888 21.428667 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205059 -0.049195 24.918409 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004355 1.657379 24.726987 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005882 3.101252 21.436841 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201688 4.704067 21.400946 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198915 3.129750 24.465174 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004167 6.229617 21.465939 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202325 7.797992 21.457471 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005789 7.807758 24.691364 ( 0.0000, 0.0000, 0.0000) 69 O 3.201108 6.142696 26.844321 ( 0.0000, 0.0000, 0.0000) 70 O 3.195415 0.092535 26.601350 ( 0.0000, 0.0000, 0.0000) 71 O 1.983972 1.597256 24.668572 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192857 6.146094 25.206305 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001510 4.735726 25.052681 ( 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 13:44:16 -2.64 +inf -534.197388 3 1 iter: 2 13:45:20 -2.22 -2.47 -549.185111 3 1 iter: 3 13:46:23 -2.44 -1.54 -534.138663 4 1 iter: 4 13:47:26 -3.22 -2.59 -534.053194 4 1 iter: 5 13:48:29 -3.76 -3.01 -534.035271 3 1 iter: 6 13:49:33 -4.20 -3.40 -534.033709 3 1 iter: 7 13:50:36 -4.70 -3.56 -534.033262 2 1 iter: 8 13:51:40 -5.03 -3.62 -534.034406 3 1 iter: 9 13:52:43 -5.11 -3.48 -534.032416 2 1 iter: 10 13:53:46 -5.55 -3.81 -534.032160 3 1 iter: 11 13:54:49 -5.77 -3.80 -534.032498 3 1 iter: 12 13:55:52 -5.70 -3.86 -534.032188 3 1 iter: 13 13:56:56 -5.79 -4.17 -534.031951 2 1 iter: 14 13:57:59 -6.33 -4.23 -534.032062 2 1 iter: 15 13:59:02 -6.86 -4.30 -534.032064 2 1 iter: 16 14:00:05 -7.06 -4.37 -534.031969 2 1 iter: 17 14:01:09 -7.11 -4.36 -534.032121 2 1 iter: 18 14:02:07 -6.96 -4.37 -534.032064 2 1 iter: 19 14:03:06 -7.00 -4.62 -534.032069 2 1 iter: 20 14:04:06 -7.29 -4.68 -534.032114 2 1 iter: 21 14:05:06 -7.57 -4.59 -534.032078 2 1 Converged after 21 iterations. Dipole moment: (-63.151937, -57.653599, -0.500813) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.772421 Potential: -582.101344 External: +0.000000 XC: -393.127629 Entropy (-ST): -1.666089 Local: +24.257518 -------------------------- Free energy: -534.865123 Extrapolated: -534.032078 Dipole-layer corrected work functions: 5.685392, 7.204816 eV Fermi level: -6.44510 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53368 0.47201 0 337 -6.49645 0.41708 0 338 -6.45739 0.35378 0 339 -6.40220 0.26291 1 336 -6.51032 0.43833 1 337 -6.48848 0.40452 1 338 -6.44250 0.32900 1 339 -6.39585 0.25287 No gap Forces in eV/Ang: 0 O 0.00079 -0.00529 -0.30432 1 O -0.00145 -0.00555 0.51546 2 O -0.45838 -0.00372 -0.66484 3 O 0.45820 -0.00370 -0.66517 4 O -0.00162 0.01830 0.04164 5 O 0.01462 0.00674 0.33463 6 O 0.01446 0.02342 -0.09072 7 O -0.01350 0.02189 -0.08499 8 O -0.00614 -0.02097 -0.00833 9 O -0.00726 0.00449 0.02622 10 O -0.02010 -0.00369 -0.00267 11 O 0.00239 -0.04086 0.02965 12 O 0.01027 -0.02186 -0.04315 13 O -0.00613 -0.00135 0.01886 14 O 0.00042 0.00546 -0.35328 15 O 0.00023 0.03342 0.43129 16 O -0.45380 -0.00488 -0.65673 17 O 0.45390 -0.00491 -0.65680 18 O 0.00550 -0.02608 0.05469 19 O 0.01967 0.01505 0.50674 20 O -0.03877 -0.01050 -0.03112 21 O 0.03845 -0.01004 -0.02776 22 O -0.01045 0.01739 -0.03072 23 O 0.02269 0.00046 -0.09996 24 O -0.01725 -0.01736 -0.01814 25 O 0.00879 -0.01513 0.00335 26 O -0.02707 -0.01007 0.06941 27 O 0.01213 0.03258 0.00618 28 O 0.01266 -0.00473 0.01748 29 O 0.00061 0.01973 -0.36022 30 O -0.00053 -0.00315 0.49217 31 O -0.45917 0.00803 -0.65820 32 O 0.45843 0.00797 -0.65849 33 O -0.00599 0.02463 0.07621 34 O 0.01567 0.05364 0.54743 35 O 0.00252 -0.00428 -0.06482 36 O -0.00065 -0.00322 -0.05673 37 O 0.00782 0.01138 -0.01479 38 O 0.00473 -0.00365 -0.06125 39 O -0.02970 -0.01813 -0.03378 40 O 0.00622 0.00312 0.01426 41 O -0.03086 0.02659 0.03890 42 O 0.02547 0.05512 -0.02080 43 O -0.06976 0.00233 -0.01556 44 O 0.00032 -0.00500 1.43842 45 O -0.00009 0.00284 1.41337 46 O -0.00022 0.00118 1.40343 47 Ru 0.00035 0.00592 1.63338 48 Ru 0.00063 0.01947 -2.40699 49 Ru 0.00359 0.04833 -0.04325 50 Ru -0.00578 0.02884 -0.32973 51 Ru 0.00195 -0.01412 -0.02434 52 Ru 0.00541 -0.03061 0.05937 53 Ru -0.01935 -0.03843 0.02452 54 Ru 0.00868 0.01240 0.07057 55 Ru 0.00029 -0.00265 1.65665 56 Ru 0.00008 0.01702 -2.35763 57 Ru -0.00045 -0.12495 0.26039 58 Ru -0.00350 0.04310 -0.26524 59 Ru -0.01366 -0.02138 0.01152 60 Ru 0.00105 0.00322 -0.00502 61 Ru 0.01839 -0.04086 0.02274 62 Ru 0.00027 -0.00004 1.65277 63 Ru 0.00148 -0.04811 -2.41213 64 Ru 0.00218 0.06494 0.07583 65 Ru -0.00616 -0.09254 -0.27236 66 Ru -0.00244 -0.01106 -0.00126 67 Ru -0.00105 0.03492 0.02217 68 Ru -0.00906 0.01474 -0.03902 69 O -0.00298 0.05846 0.00138 70 O -0.00760 0.06060 -0.00332 71 O 0.01554 -0.02424 0.01061 72 Ti 0.06188 -0.01430 0.03851 73 Ti 0.00861 -0.02568 0.02078 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.201175 -0.004045 20.136986 ( 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 0.001509 0.021314 23.379426 ( 0.0000, 0.0000, 0.0000) 9 O 3.206031 -0.000830 22.766213 ( 0.0000, 0.0000, 0.0000) 10 O 1.253047 1.541242 21.407904 ( 0.0000, 0.0000, 0.0000) 11 O 5.154248 1.545281 21.403804 ( 0.0000, 0.0000, 0.0000) 12 O 0.008910 0.064638 25.709549 ( 0.0000, 0.0000, 0.0000) 13 O 4.418793 1.593687 24.671258 ( 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 3.198718 3.103971 20.157044 ( 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 0.002567 3.019314 23.359167 ( 0.0000, 0.0000, 0.0000) 23 O 3.199823 3.113506 22.622752 ( 0.0000, 0.0000, 0.0000) 24 O 1.239810 4.675809 21.426759 ( 0.0000, 0.0000, 0.0000) 25 O 5.164269 4.675323 21.426754 ( 0.0000, 0.0000, 0.0000) 26 O 0.006218 3.072390 25.982326 ( 0.0000, 0.0000, 0.0000) 27 O 4.464898 4.597376 24.754666 ( 0.0000, 0.0000, 0.0000) 28 O 1.932195 4.598980 24.745382 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199481 6.244227 20.165649 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000620 6.284312 23.408129 ( 0.0000, 0.0000, 0.0000) 38 O 3.202381 6.235437 22.567498 ( 0.0000, 0.0000, 0.0000) 39 O 1.241935 7.787829 21.425837 ( 0.0000, 0.0000, 0.0000) 40 O 5.161969 7.786082 21.419988 ( 0.0000, 0.0000, 0.0000) 41 O 0.016833 6.274511 25.973837 ( 0.0000, 0.0000, 0.0000) 42 O 4.435727 7.759636 24.759607 ( 0.0000, 0.0000, 0.0000) 43 O 1.971756 7.764242 24.744772 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004232 0.006458 21.429702 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203069 1.503466 21.429832 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203591 -0.051222 24.919585 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004589 1.659216 24.727744 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005538 3.100403 21.437827 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201878 4.704407 21.399698 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199631 3.129607 24.463167 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004002 6.229508 21.466529 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202183 7.799583 21.458354 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005914 7.809178 24.690058 ( 0.0000, 0.0000, 0.0000) 69 O 3.201041 6.144330 26.845099 ( 0.0000, 0.0000, 0.0000) 70 O 3.196126 0.093360 26.602134 ( 0.0000, 0.0000, 0.0000) 71 O 1.984038 1.596025 24.668464 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194757 6.145352 25.208014 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002003 4.735805 25.056108 ( 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 14:07:19 -3.32 +inf -534.052654 3 1 iter: 2 14:08:19 -3.36 -3.00 -535.022811 2 1 iter: 3 14:09:19 -3.52 -2.09 -534.060568 3 1 iter: 4 14:10:18 -4.32 -2.99 -534.037086 3 1 iter: 5 14:11:18 -4.95 -3.51 -534.035639 3 1 iter: 6 14:12:17 -5.30 -3.84 -534.034972 2 1 iter: 7 14:13:17 -5.63 -3.92 -534.035099 2 1 iter: 8 14:14:17 -5.92 -4.02 -534.034813 2 1 iter: 9 14:15:16 -5.97 -4.09 -534.035376 2 1 iter: 10 14:16:16 -6.13 -3.84 -534.034855 2 1 iter: 11 14:17:15 -6.39 -4.13 -534.034715 3 1 iter: 12 14:18:15 -6.55 -4.14 -534.034804 2 1 iter: 13 14:19:15 -6.92 -4.53 -534.034823 2 1 iter: 14 14:20:14 -7.29 -4.64 -534.034791 2 1 iter: 15 14:21:13 -7.43 -4.60 -534.034848 2 1 Converged after 15 iterations. Dipole moment: (-62.962102, -57.532024, -0.500255) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +418.046858 Potential: -582.332905 External: +0.000000 XC: -393.172349 Entropy (-ST): -1.664538 Local: +24.255817 -------------------------- Free energy: -534.867117 Extrapolated: -534.034848 Dipole-layer corrected work functions: 5.684645, 7.202375 eV Fermi level: -6.44351 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53177 0.47157 0 337 -6.49484 0.41706 0 338 -6.45492 0.35234 0 339 -6.40137 0.26412 1 336 -6.50867 0.43825 1 337 -6.48645 0.40382 1 338 -6.44099 0.32913 1 339 -6.39430 0.25294 No gap Forces in eV/Ang: 0 O 0.00064 -0.00554 -0.30326 1 O -0.00147 -0.00494 0.51917 2 O -0.45818 -0.00393 -0.66379 3 O 0.45793 -0.00393 -0.66414 4 O -0.00201 0.01507 0.04137 5 O 0.01331 0.00629 0.32185 6 O 0.01596 0.02324 -0.09118 7 O -0.01470 0.02179 -0.08535 8 O -0.00685 -0.01631 -0.01637 9 O 0.00373 -0.00767 0.02878 10 O -0.01191 0.00513 0.00164 11 O -0.00454 -0.02504 0.02750 12 O 0.00177 -0.00012 -0.00145 13 O 0.00464 0.00546 0.02066 14 O 0.00036 0.00548 -0.35269 15 O 0.00017 0.03391 0.43267 16 O -0.45380 -0.00489 -0.65544 17 O 0.45385 -0.00491 -0.65558 18 O 0.00459 -0.01102 0.05615 19 O 0.01703 0.00878 0.51347 20 O -0.04111 -0.00917 -0.02517 21 O 0.04127 -0.00921 -0.02203 22 O 0.00060 0.01412 -0.02219 23 O 0.01610 0.00203 -0.05814 24 O -0.00725 -0.01867 -0.00136 25 O 0.00601 -0.02249 0.01154 26 O -0.01076 -0.02083 0.05235 27 O -0.01504 0.01106 0.00143 28 O 0.02479 -0.00855 0.02852 29 O 0.00055 0.01908 -0.35919 30 O -0.00041 -0.00350 0.49509 31 O -0.45902 0.00818 -0.65717 32 O 0.45832 0.00810 -0.65748 33 O -0.00263 0.00930 0.03843 34 O 0.01367 0.05327 0.54176 35 O 0.00367 -0.00513 -0.06526 36 O -0.00170 -0.00344 -0.05788 37 O 0.01128 -0.01109 -0.01850 38 O -0.00523 0.00193 -0.02625 39 O -0.01720 -0.01630 -0.01296 40 O 0.00503 0.00126 0.02422 41 O -0.02656 0.04347 0.05068 42 O 0.00087 0.03725 -0.01754 43 O -0.04373 -0.01875 0.00291 44 O 0.00025 -0.00557 1.44332 45 O -0.00009 0.00291 1.41701 46 O -0.00021 0.00164 1.40691 47 Ru 0.00033 0.00585 1.63413 48 Ru 0.00073 0.02072 -2.40165 49 Ru 0.00423 0.04716 -0.04551 50 Ru -0.00586 0.03288 -0.32847 51 Ru 0.00205 -0.00455 -0.00393 52 Ru -0.00047 -0.02420 0.03676 53 Ru 0.00717 0.01082 0.01243 54 Ru -0.00803 -0.00832 0.06325 55 Ru 0.00027 -0.00266 1.65738 56 Ru 0.00024 0.01646 -2.35117 57 Ru -0.00027 -0.13092 0.26225 58 Ru -0.00375 0.04360 -0.26080 59 Ru -0.01322 -0.01402 -0.01253 60 Ru -0.00587 -0.00371 -0.01067 61 Ru 0.01283 -0.04272 0.03223 62 Ru 0.00027 0.00007 1.65342 63 Ru 0.00142 -0.04904 -2.40676 64 Ru 0.00194 0.07136 0.08787 65 Ru -0.00595 -0.09612 -0.27337 66 Ru -0.00136 -0.01882 -0.01214 67 Ru -0.00264 0.02896 0.01172 68 Ru -0.02023 -0.02422 -0.03903 69 O -0.01017 0.05381 0.04240 70 O -0.00139 0.05767 0.00575 71 O 0.00814 0.00158 0.01886 72 Ti 0.03792 -0.00934 0.00344 73 Ti 0.01425 -0.02179 -0.01820 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ti O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201711 -0.003769 20.137701 ( 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 0.002177 0.019857 23.379843 ( 0.0000, 0.0000, 0.0000) 9 O 3.203984 -0.000043 22.773117 ( 0.0000, 0.0000, 0.0000) 10 O 1.252784 1.538775 21.410482 ( 0.0000, 0.0000, 0.0000) 11 O 5.154389 1.541543 21.408282 ( 0.0000, 0.0000, 0.0000) 12 O 0.006373 0.066044 25.707984 ( 0.0000, 0.0000, 0.0000) 13 O 4.417801 1.594913 24.676464 ( 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 3.199206 3.101875 20.158974 ( 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 0.001268 3.016038 23.359409 ( 0.0000, 0.0000, 0.0000) 23 O 3.200812 3.113425 22.622880 ( 0.0000, 0.0000, 0.0000) 24 O 1.239251 4.675299 21.426582 ( 0.0000, 0.0000, 0.0000) 25 O 5.164730 4.675309 21.428064 ( 0.0000, 0.0000, 0.0000) 26 O 0.001914 3.071572 25.987434 ( 0.0000, 0.0000, 0.0000) 27 O 4.464483 4.599033 24.761532 ( 0.0000, 0.0000, 0.0000) 28 O 1.931891 4.597242 24.752837 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199390 6.246852 20.168349 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000316 6.284190 23.410475 ( 0.0000, 0.0000, 0.0000) 38 O 3.202829 6.236013 22.564861 ( 0.0000, 0.0000, 0.0000) 39 O 1.241203 7.787335 21.425382 ( 0.0000, 0.0000, 0.0000) 40 O 5.161841 7.786463 21.421692 ( 0.0000, 0.0000, 0.0000) 41 O 0.013678 6.274530 25.977786 ( 0.0000, 0.0000, 0.0000) 42 O 4.434965 7.758952 24.762102 ( 0.0000, 0.0000, 0.0000) 43 O 1.968266 7.765236 24.751048 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004448 0.005005 21.429661 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203257 1.500859 21.434172 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201729 -0.053242 24.925127 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004007 1.661654 24.730938 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005207 3.098452 21.439460 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202122 4.704802 21.399518 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199938 3.129008 24.464856 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003748 6.228960 21.468493 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201946 7.802618 21.461159 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004138 7.810644 24.690177 ( 0.0000, 0.0000, 0.0000) 69 O 3.198596 6.145548 26.853490 ( 0.0000, 0.0000, 0.0000) 70 O 3.203571 0.096444 26.606895 ( 0.0000, 0.0000, 0.0000) 71 O 1.984326 1.595020 24.673533 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.195124 6.144173 25.216997 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001321 4.736886 25.061720 ( 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 14:23:26 -2.61 +inf -534.450892 3 1 iter: 2 14:24:26 -1.82 -2.28 -570.941636 4 1 iter: 3 14:25:25 -2.13 -1.35 -535.172013 4 1 iter: 4 14:26:24 -2.63 -2.12 -534.069027 4 1 iter: 5 14:27:24 -3.16 -2.96 -534.046856 3 1 iter: 6 14:28:23 -3.75 -3.19 -534.042719 3 1 iter: 7 14:29:23 -4.17 -3.42 -534.041165 2 1 iter: 8 14:30:23 -4.56 -3.46 -534.049739 3 1 iter: 9 14:31:22 -4.83 -3.09 -534.039766 2 1 iter: 10 14:32:22 -5.16 -3.60 -534.039561 2 1 iter: 11 14:33:22 -5.27 -3.57 -534.039940 2 1 iter: 12 14:34:21 -5.38 -3.50 -534.038870 2 1 iter: 13 14:35:20 -5.50 -3.73 -534.037970 3 1 iter: 14 14:36:20 -5.79 -3.93 -534.038139 2 1 iter: 15 14:37:20 -5.88 -3.99 -534.037983 2 1 iter: 16 14:38:19 -5.99 -4.15 -534.037822 2 1 iter: 17 14:39:18 -6.57 -4.02 -534.037888 2 1 iter: 18 14:40:15 -6.83 -4.35 -534.037869 2 1 iter: 19 14:41:08 -6.90 -4.38 -534.037753 2 1 iter: 20 14:42:00 -6.93 -4.27 -534.037839 2 1 iter: 21 14:42:53 -6.97 -4.50 -534.037852 2 1 iter: 22 14:43:46 -7.25 -4.71 -534.037835 2 1 iter: 23 14:44:38 -7.24 -4.67 -534.037895 2 1 iter: 24 14:45:31 -7.65 -4.86 -534.037902 2 1 Converged after 24 iterations. Dipole moment: (-62.238817, -57.476257, -0.499489) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.454771 Potential: -581.846138 External: +0.000000 XC: -393.074007 Entropy (-ST): -1.663132 Local: +24.259038 -------------------------- Free energy: -534.869467 Extrapolated: -534.037902 Dipole-layer corrected work functions: 5.685080, 7.200487 eV Fermi level: -6.44278 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53052 0.47085 0 337 -6.49514 0.41865 0 338 -6.45267 0.34979 0 339 -6.40166 0.26575 1 336 -6.50742 0.43746 1 337 -6.48494 0.40257 1 338 -6.44007 0.32881 1 339 -6.39371 0.25315 No gap Forces in eV/Ang: 0 O 0.00054 -0.00617 -0.30406 1 O -0.00177 -0.00393 0.52476 2 O -0.45793 -0.00403 -0.66501 3 O 0.45756 -0.00401 -0.66542 4 O -0.00706 0.01107 0.02803 5 O 0.01242 0.00437 0.32786 6 O 0.01742 0.02409 -0.09271 7 O -0.01590 0.02279 -0.08576 8 O -0.01174 -0.00619 -0.01626 9 O 0.02026 -0.02339 0.02869 10 O -0.00979 0.03070 -0.00854 11 O -0.02354 0.01392 0.00147 12 O 0.00491 -0.00349 0.03539 13 O 0.01831 0.01116 0.01183 14 O 0.00048 0.00506 -0.35141 15 O 0.00009 0.03502 0.43531 16 O -0.45361 -0.00503 -0.65639 17 O 0.45352 -0.00501 -0.65660 18 O 0.00366 0.00134 0.03628 19 O 0.01554 0.00227 0.52915 20 O -0.04397 -0.00889 -0.02135 21 O 0.04451 -0.00937 -0.01755 22 O 0.01018 0.03903 -0.00076 23 O 0.01091 -0.00330 -0.01485 24 O -0.00306 -0.01929 0.00620 25 O 0.00201 -0.02884 0.01336 26 O 0.01028 -0.00523 0.04867 27 O -0.01186 -0.01555 -0.02854 28 O 0.03687 -0.00431 0.00189 29 O 0.00069 0.01878 -0.35769 30 O -0.00032 -0.00485 0.49922 31 O -0.45886 0.00832 -0.65846 32 O 0.45820 0.00815 -0.65881 33 O 0.00168 -0.01717 -0.00225 34 O 0.01181 0.05191 0.55012 35 O 0.00423 -0.00591 -0.06596 36 O -0.00233 -0.00376 -0.05775 37 O 0.01292 -0.02238 -0.03156 38 O -0.01806 0.00089 0.00517 39 O -0.00793 -0.01981 -0.00125 40 O 0.01195 -0.00786 0.02710 41 O -0.01625 0.03549 0.04600 42 O -0.02997 0.02357 -0.01387 43 O 0.00755 -0.02840 0.01536 44 O 0.00015 -0.00570 1.44160 45 O -0.00013 0.00259 1.41356 46 O -0.00020 0.00194 1.40345 47 Ru 0.00033 0.00589 1.63360 48 Ru 0.00095 0.02261 -2.40500 49 Ru 0.00552 0.04671 -0.03966 50 Ru -0.00594 0.03901 -0.32856 51 Ru -0.00308 0.00093 0.00670 52 Ru -0.00197 -0.00473 0.01298 53 Ru 0.01445 0.05724 -0.00850 54 Ru -0.02327 -0.04748 0.03932 55 Ru 0.00026 -0.00281 1.65598 56 Ru 0.00059 0.01613 -2.35188 57 Ru -0.00058 -0.14208 0.27802 58 Ru -0.00361 0.04503 -0.25632 59 Ru -0.00971 -0.00902 -0.03435 60 Ru -0.00652 0.00419 -0.01039 61 Ru 0.01209 -0.04682 0.02877 62 Ru 0.00025 0.00023 1.65215 63 Ru 0.00144 -0.05077 -2.40998 64 Ru 0.00088 0.08357 0.10162 65 Ru -0.00542 -0.10102 -0.27058 66 Ru -0.00243 -0.02025 -0.03104 67 Ru -0.00022 0.00044 -0.01333 68 Ru -0.02268 -0.02394 -0.04155 69 O -0.00414 0.06070 0.04819 70 O -0.01937 0.03873 0.03022 71 O -0.01122 0.00768 0.01403 72 Ti 0.02320 -0.01498 0.05844 73 Ti 0.00280 0.01202 -0.03762 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti OTi O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.202042 -0.003283 20.138882 ( 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 0.001579 0.018719 23.380781 ( 0.0000, 0.0000, 0.0000) 9 O 3.203282 -0.000610 22.778808 ( 0.0000, 0.0000, 0.0000) 10 O 1.252652 1.537863 21.412414 ( 0.0000, 0.0000, 0.0000) 11 O 5.154257 1.539678 21.411092 ( 0.0000, 0.0000, 0.0000) 12 O 0.003572 0.067270 25.708777 ( 0.0000, 0.0000, 0.0000) 13 O 4.416900 1.596041 24.680559 ( 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 3.199591 3.100807 20.161473 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000425 3.014187 23.359774 ( 0.0000, 0.0000, 0.0000) 23 O 3.201546 3.113362 22.623112 ( 0.0000, 0.0000, 0.0000) 24 O 1.238906 4.674795 21.427407 ( 0.0000, 0.0000, 0.0000) 25 O 5.165334 4.674870 21.429863 ( 0.0000, 0.0000, 0.0000) 26 O -0.001672 3.070979 25.992828 ( 0.0000, 0.0000, 0.0000) 27 O 4.462798 4.600050 24.767817 ( 0.0000, 0.0000, 0.0000) 28 O 1.931502 4.595811 24.760275 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199441 6.248075 20.170465 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000200 6.283799 23.412748 ( 0.0000, 0.0000, 0.0000) 38 O 3.202604 6.236690 22.563268 ( 0.0000, 0.0000, 0.0000) 39 O 1.240598 7.786726 21.425910 ( 0.0000, 0.0000, 0.0000) 40 O 5.162301 7.786556 21.423737 ( 0.0000, 0.0000, 0.0000) 41 O 0.011304 6.275789 25.983907 ( 0.0000, 0.0000, 0.0000) 42 O 4.433380 7.758057 24.765619 ( 0.0000, 0.0000, 0.0000) 43 O 1.965398 7.765687 24.758548 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004723 0.004238 21.430415 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203689 1.498879 21.437833 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200558 -0.053691 24.931172 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002502 1.662605 24.734819 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005045 3.097051 21.440313 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202336 4.705385 21.399827 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199608 3.127560 24.467330 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003747 6.228350 21.470018 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202097 7.804741 21.463288 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001699 7.811497 24.690827 ( 0.0000, 0.0000, 0.0000) 69 O 3.195785 6.145982 26.864443 ( 0.0000, 0.0000, 0.0000) 70 O 3.212321 0.097844 26.613139 ( 0.0000, 0.0000, 0.0000) 71 O 1.984230 1.593851 24.679190 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194595 6.142779 25.229128 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000004 4.738904 25.067048 ( 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 14:47:30 -2.56 +inf -534.432018 3 1 iter: 2 14:48:23 -1.85 -2.29 -569.651997 3 1 iter: 3 14:49:16 -2.14 -1.35 -535.003082 4 1 iter: 4 14:50:09 -2.59 -2.16 -534.060845 4 1 iter: 5 14:51:02 -3.18 -3.09 -534.050282 3 1 iter: 6 14:51:55 -3.80 -3.19 -534.045910 3 1 iter: 7 14:52:48 -4.20 -3.39 -534.043920 2 1 iter: 8 14:53:41 -4.53 -3.43 -534.054692 3 1 iter: 9 14:54:34 -4.85 -3.05 -534.042468 2 1 iter: 10 14:55:27 -5.14 -3.51 -534.043231 3 1 iter: 11 14:56:19 -5.33 -3.44 -534.043033 3 1 iter: 12 14:57:20 -5.41 -3.42 -534.042383 3 1 iter: 13 14:58:24 -5.46 -3.51 -534.040434 3 1 iter: 14 14:59:27 -5.70 -3.90 -534.040732 2 1 iter: 15 15:00:31 -5.60 -3.80 -534.039917 2 1 iter: 16 15:01:35 -6.12 -4.15 -534.040065 2 1 iter: 17 15:02:38 -6.32 -4.23 -534.039979 2 1 iter: 18 15:03:41 -6.62 -4.35 -534.040065 2 1 iter: 19 15:04:44 -6.73 -4.29 -534.039889 2 1 iter: 20 15:05:47 -6.99 -4.13 -534.039976 2 1 iter: 21 15:06:51 -7.11 -4.60 -534.039966 2 1 iter: 22 15:07:54 -7.02 -4.64 -534.039972 2 1 iter: 23 15:08:57 -7.14 -4.71 -534.040009 2 1 iter: 24 15:10:01 -7.51 -4.79 -534.040015 2 1 Converged after 24 iterations. Dipole moment: (-61.470791, -57.420944, -0.499625) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.410110 Potential: -581.001222 External: +0.000000 XC: -392.885197 Entropy (-ST): -1.662552 Local: +24.267570 -------------------------- Free energy: -534.871291 Extrapolated: -534.040015 Dipole-layer corrected work functions: 5.685245, 7.201065 eV Fermi level: -6.44315 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53065 0.47051 0 337 -6.49643 0.42008 0 338 -6.45179 0.34772 0 339 -6.40248 0.26645 1 336 -6.50734 0.43679 1 337 -6.48475 0.40167 1 338 -6.44041 0.32876 1 339 -6.39414 0.25325 No gap Forces in eV/Ang: 0 O 0.00047 -0.00699 -0.30438 1 O -0.00187 -0.00349 0.53000 2 O -0.45825 -0.00420 -0.66495 3 O 0.45778 -0.00413 -0.66542 4 O -0.01014 0.00375 0.00698 5 O 0.01249 0.00341 0.33616 6 O 0.01774 0.02519 -0.09296 7 O -0.01584 0.02381 -0.08528 8 O -0.00834 0.00027 -0.01436 9 O 0.00177 -0.02252 0.02681 10 O -0.00390 0.02965 -0.01161 11 O -0.02940 0.02715 -0.01253 12 O 0.00297 -0.02446 0.04769 13 O 0.02789 0.00645 0.00115 14 O 0.00053 0.00500 -0.35131 15 O 0.00010 0.03575 0.43876 16 O -0.45399 -0.00501 -0.65611 17 O 0.45379 -0.00495 -0.65640 18 O 0.00444 0.00342 0.00122 19 O 0.01411 -0.00171 0.53913 20 O -0.04658 -0.00878 -0.01765 21 O 0.04763 -0.00963 -0.01337 22 O 0.01613 0.04401 0.02877 23 O 0.00483 -0.00559 0.04124 24 O -0.00110 -0.01847 0.00569 25 O -0.00437 -0.02694 0.01103 26 O 0.02633 0.00632 0.01408 27 O 0.00238 -0.03813 -0.03399 28 O 0.02595 0.00381 -0.01715 29 O 0.00076 0.01876 -0.35728 30 O -0.00025 -0.00548 0.50255 31 O -0.45920 0.00837 -0.65846 32 O 0.45852 0.00814 -0.65882 33 O 0.00507 -0.03070 -0.03964 34 O 0.01018 0.04981 0.55802 35 O 0.00409 -0.00644 -0.06575 36 O -0.00207 -0.00385 -0.05721 37 O 0.01193 -0.02895 -0.02846 38 O -0.02338 0.00095 0.02450 39 O 0.00035 -0.01504 0.00246 40 O 0.01209 -0.01088 0.02365 41 O -0.01252 0.01449 0.00553 42 O -0.04484 0.00603 -0.00900 43 O 0.04651 -0.02296 0.02818 44 O 0.00006 -0.00588 1.44119 45 O -0.00010 0.00239 1.41190 46 O -0.00024 0.00224 1.40154 47 Ru 0.00038 0.00566 1.63430 48 Ru 0.00108 0.02354 -2.40505 49 Ru 0.00590 0.04793 -0.03236 50 Ru -0.00659 0.04048 -0.32755 51 Ru -0.00757 0.00570 0.01018 52 Ru -0.00922 0.01080 -0.00480 53 Ru 0.00880 0.06521 0.00211 54 Ru -0.01836 -0.02438 0.01089 55 Ru 0.00030 -0.00280 1.65634 56 Ru 0.00086 0.01653 -2.35041 57 Ru -0.00071 -0.14879 0.29696 58 Ru -0.00403 0.04659 -0.25346 59 Ru -0.00678 -0.00149 -0.03082 60 Ru -0.00755 -0.00335 0.00127 61 Ru 0.00226 -0.01164 0.00369 62 Ru 0.00027 0.00049 1.65251 63 Ru 0.00153 -0.05217 -2.41053 64 Ru 0.00053 0.08889 0.11256 65 Ru -0.00557 -0.10233 -0.26797 66 Ru -0.00166 -0.02000 -0.03531 67 Ru -0.00023 -0.01284 -0.01487 68 Ru -0.01088 -0.03109 -0.01901 69 O -0.00420 0.07628 0.08660 70 O -0.04524 0.03315 0.01230 71 O -0.03173 0.01351 0.00487 72 Ti 0.00844 -0.03236 0.08889 73 Ti 0.00792 0.01740 -0.05933 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti OTi O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202419 -0.002333 20.141271 ( 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 0.000250 0.016909 23.383317 ( 0.0000, 0.0000, 0.0000) 9 O 3.202068 -0.002245 22.788102 ( 0.0000, 0.0000, 0.0000) 10 O 1.252658 1.537189 21.415590 ( 0.0000, 0.0000, 0.0000) 11 O 5.153745 1.537892 21.415240 ( 0.0000, 0.0000, 0.0000) 12 O -0.001267 0.068401 25.712877 ( 0.0000, 0.0000, 0.0000) 13 O 4.415961 1.597636 24.687029 ( 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 3.200198 3.099710 20.165868 ( 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 -0.000126 3.011963 23.361132 ( 0.0000, 0.0000, 0.0000) 23 O 3.202259 3.113085 22.626451 ( 0.0000, 0.0000, 0.0000) 24 O 1.238465 4.673828 21.429717 ( 0.0000, 0.0000, 0.0000) 25 O 5.166250 4.673599 21.433816 ( 0.0000, 0.0000, 0.0000) 26 O -0.006487 3.070603 26.000154 ( 0.0000, 0.0000, 0.0000) 27 O 4.458936 4.601031 24.778219 ( 0.0000, 0.0000, 0.0000) 28 O 1.930557 4.593944 24.773173 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199779 6.248608 20.173313 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000103 6.282198 23.416709 ( 0.0000, 0.0000, 0.0000) 38 O 3.201513 6.237921 22.562518 ( 0.0000, 0.0000, 0.0000) 39 O 1.239755 7.785546 21.427820 ( 0.0000, 0.0000, 0.0000) 40 O 5.163386 7.786460 21.427949 ( 0.0000, 0.0000, 0.0000) 41 O 0.007313 6.277921 25.994379 ( 0.0000, 0.0000, 0.0000) 42 O 4.429691 7.756063 24.771946 ( 0.0000, 0.0000, 0.0000) 43 O 1.961455 7.766438 24.773121 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005152 0.003402 21.432691 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204343 1.496519 21.444036 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199064 -0.052982 24.941913 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000347 1.663308 24.741686 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004932 3.095045 21.441357 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202554 4.705993 21.401909 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198398 3.125327 24.473790 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003841 6.227128 21.472146 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202501 7.807401 21.466854 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.002803 7.811943 24.693343 ( 0.0000, 0.0000, 0.0000) 69 O 3.190558 6.146828 26.885348 ( 0.0000, 0.0000, 0.0000) 70 O 3.226967 0.100759 26.623789 ( 0.0000, 0.0000, 0.0000) 71 O 1.983381 1.592050 24.689959 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192338 6.140209 25.251917 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002685 4.742804 25.073201 ( 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 15:12:20 -2.08 +inf -534.661593 3 1 iter: 2 15:13:23 -1.62 -2.19 -588.805219 3 1 iter: 3 15:14:26 -2.05 -1.27 -539.065754 4 1 iter: 4 15:15:29 -2.07 -1.78 -534.106625 4 1 iter: 5 15:16:32 -3.01 -2.70 -534.071437 3 1 iter: 6 15:17:35 -3.56 -2.92 -534.057265 3 1 iter: 7 15:18:39 -3.76 -3.18 -534.057804 3 1 iter: 8 15:19:41 -4.39 -3.04 -534.054129 3 1 iter: 9 15:20:45 -4.30 -3.16 -534.046029 3 1 iter: 10 15:21:48 -4.46 -3.43 -534.051027 2 1 iter: 11 15:22:51 -4.64 -3.16 -534.043555 3 1 iter: 12 15:23:54 -4.77 -3.67 -534.043413 3 1 iter: 13 15:24:58 -5.03 -3.69 -534.043205 3 1 iter: 14 15:26:01 -5.10 -3.74 -534.042472 3 1 iter: 15 15:27:04 -5.32 -3.81 -534.042604 3 1 iter: 16 15:28:07 -5.70 -3.81 -534.042884 3 1 iter: 17 15:29:10 -5.84 -3.86 -534.042329 2 1 iter: 18 15:30:13 -6.16 -3.95 -534.042327 2 1 iter: 19 15:31:16 -6.47 -3.96 -534.042311 2 1 iter: 20 15:32:19 -6.25 -4.16 -534.042308 2 1 iter: 21 15:33:19 -6.24 -4.09 -534.042601 2 1 iter: 22 15:34:18 -6.23 -4.34 -534.042716 2 1 iter: 23 15:35:17 -6.74 -4.24 -534.042474 2 1 iter: 24 15:36:17 -6.87 -4.45 -534.042659 2 1 iter: 25 15:37:16 -7.18 -4.59 -534.042705 2 1 iter: 26 15:38:15 -7.54 -4.49 -534.042664 2 1 Converged after 26 iterations. Dipole moment: (-60.226416, -57.378363, -0.499885) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.359204 Potential: -579.356884 External: +0.000000 XC: -392.500757 Entropy (-ST): -1.662322 Local: +24.286934 -------------------------- Free energy: -534.873825 Extrapolated: -534.042664 Dipole-layer corrected work functions: 5.685382, 7.201989 eV Fermi level: -6.44369 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53115 0.47048 0 337 -6.49776 0.42132 0 338 -6.45080 0.34518 0 339 -6.40329 0.26691 1 336 -6.50742 0.43610 1 337 -6.48480 0.40091 1 338 -6.44138 0.32950 1 339 -6.39484 0.25351 No gap Forces in eV/Ang: 0 O 0.00045 -0.00820 -0.30748 1 O -0.00188 -0.00298 0.53882 2 O -0.45752 -0.00419 -0.66489 3 O 0.45693 -0.00402 -0.66546 4 O -0.01457 -0.00959 -0.02139 5 O 0.01290 0.00220 0.35752 6 O 0.01768 0.02709 -0.09213 7 O -0.01520 0.02563 -0.08335 8 O -0.00183 0.00844 -0.01148 9 O -0.02680 -0.01264 -0.03292 10 O 0.00251 0.01545 -0.01720 11 O -0.03328 0.02781 -0.02545 12 O -0.01938 -0.04817 0.05547 13 O 0.03529 -0.00502 -0.02250 14 O 0.00064 0.00499 -0.35423 15 O 0.00012 0.03654 0.44645 16 O -0.45330 -0.00516 -0.65579 17 O 0.45292 -0.00504 -0.65616 18 O 0.00604 -0.00295 -0.04585 19 O 0.01230 -0.00588 0.55439 20 O -0.04970 -0.00941 -0.01321 21 O 0.05154 -0.01064 -0.00784 22 O 0.01850 0.04515 0.06107 23 O -0.00421 -0.00497 0.09744 24 O -0.00256 -0.01561 0.00056 25 O -0.01888 -0.01891 -0.00539 26 O 0.02736 0.01959 -0.01688 27 O 0.01819 -0.02952 -0.01744 28 O 0.01750 0.02332 -0.01107 29 O 0.00089 0.01865 -0.35952 30 O -0.00024 -0.00644 0.50910 31 O -0.45844 0.00838 -0.65845 32 O 0.45773 0.00806 -0.65880 33 O 0.00875 -0.03241 -0.07047 34 O 0.00769 0.04541 0.57367 35 O 0.00324 -0.00683 -0.06368 36 O -0.00102 -0.00394 -0.05454 37 O 0.00804 -0.02789 0.00240 38 O -0.02191 0.00154 0.02985 39 O 0.00483 -0.00465 0.00269 40 O 0.01127 -0.01730 0.01744 41 O -0.02306 -0.00950 -0.05730 42 O -0.04510 -0.02236 -0.00010 43 O 0.07580 -0.00964 0.01650 44 O -0.00003 -0.00543 1.44400 45 O -0.00003 0.00204 1.41333 46 O -0.00033 0.00214 1.40256 47 Ru 0.00049 0.00565 1.63155 48 Ru 0.00119 0.02477 -2.40145 49 Ru 0.00578 0.05168 -0.01289 50 Ru -0.00778 0.03994 -0.32297 51 Ru -0.01304 0.01040 0.00985 52 Ru -0.02034 0.02439 -0.02654 53 Ru -0.00761 0.04213 0.00281 54 Ru -0.00037 0.01705 -0.02843 55 Ru 0.00038 -0.00273 1.65321 56 Ru 0.00130 0.01710 -2.34525 57 Ru -0.00083 -0.15654 0.33217 58 Ru -0.00476 0.04861 -0.24829 59 Ru -0.00317 0.00703 -0.00812 60 Ru -0.00793 -0.01520 0.02141 61 Ru -0.01193 0.04418 -0.04311 62 Ru 0.00030 0.00045 1.64923 63 Ru 0.00169 -0.05386 -2.40730 64 Ru 0.00047 0.09206 0.13145 65 Ru -0.00599 -0.10136 -0.26065 66 Ru -0.00011 -0.01450 -0.03123 67 Ru -0.00151 -0.02447 -0.00182 68 Ru 0.01656 -0.02941 0.01778 69 O 0.01509 0.03630 0.14321 70 O -0.04464 0.04569 0.04482 71 O -0.04506 0.01711 -0.01124 72 Ti -0.00437 -0.05072 -0.00597 73 Ti 0.02031 0.01780 -0.06804 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti OTi O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202162 -0.002120 20.141955 ( 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 -0.000286 0.016870 23.384127 ( 0.0000, 0.0000, 0.0000) 9 O 3.202010 -0.003124 22.787966 ( 0.0000, 0.0000, 0.0000) 10 O 1.252742 1.538060 21.415493 ( 0.0000, 0.0000, 0.0000) 11 O 5.153224 1.538903 21.414898 ( 0.0000, 0.0000, 0.0000) 12 O -0.001837 0.067426 25.715894 ( 0.0000, 0.0000, 0.0000) 13 O 4.416532 1.597391 24.686815 ( 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 3.200261 3.100090 20.166504 ( 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 0.000655 3.013103 23.362071 ( 0.0000, 0.0000, 0.0000) 23 O 3.202001 3.112867 22.629176 ( 0.0000, 0.0000, 0.0000) 24 O 1.238446 4.673465 21.430602 ( 0.0000, 0.0000, 0.0000) 25 O 5.166122 4.672849 21.434757 ( 0.0000, 0.0000, 0.0000) 26 O -0.005823 3.071092 25.999821 ( 0.0000, 0.0000, 0.0000) 27 O 4.457771 4.600826 24.778721 ( 0.0000, 0.0000, 0.0000) 28 O 1.930687 4.594529 24.774652 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200040 6.247392 20.173043 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000297 6.281103 23.417222 ( 0.0000, 0.0000, 0.0000) 38 O 3.200705 6.238086 22.563932 ( 0.0000, 0.0000, 0.0000) 39 O 1.239671 7.785192 21.428668 ( 0.0000, 0.0000, 0.0000) 40 O 5.163894 7.786105 21.429115 ( 0.0000, 0.0000, 0.0000) 41 O 0.006666 6.278379 25.995461 ( 0.0000, 0.0000, 0.0000) 42 O 4.428483 7.755683 24.772586 ( 0.0000, 0.0000, 0.0000) 43 O 1.961843 7.766356 24.775595 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005100 0.003768 21.433605 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204246 1.497103 21.444612 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199249 -0.051657 24.943074 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000852 1.662448 24.742880 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004953 3.095139 21.441108 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202389 4.705679 21.403493 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197772 3.125192 24.476180 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003930 6.226721 21.471700 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202664 7.806855 21.467249 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003442 7.810982 24.694590 ( 0.0000, 0.0000, 0.0000) 69 O 3.189980 6.147006 26.889794 ( 0.0000, 0.0000, 0.0000) 70 O 3.227956 0.102154 26.625587 ( 0.0000, 0.0000, 0.0000) 71 O 1.982602 1.591825 24.691823 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.191372 6.139603 25.254756 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003057 4.743607 25.070963 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:40:28 -3.32 +inf -534.389167 3 1 iter: 2 15:41:28 -1.93 -2.31 -566.392722 4 1 iter: 3 15:42:27 -2.22 -1.38 -534.671999 4 1 iter: 4 15:43:27 -2.81 -2.24 -534.069349 4 1 iter: 5 15:44:26 -3.30 -3.03 -534.051689 3 1 iter: 6 15:45:26 -3.87 -3.25 -534.047289 3 1 iter: 7 15:46:25 -4.28 -3.59 -534.045825 2 1 iter: 8 15:47:25 -4.78 -3.67 -534.052915 3 1 iter: 9 15:48:24 -5.00 -3.18 -534.045849 2 1 iter: 10 15:49:23 -5.36 -3.64 -534.045428 2 1 iter: 11 15:50:23 -5.60 -3.67 -534.045494 2 1 iter: 12 15:51:22 -5.75 -3.62 -534.044632 2 1 iter: 13 15:52:22 -5.80 -3.85 -534.043818 3 1 iter: 14 15:53:21 -6.12 -4.09 -534.043869 2 1 iter: 15 15:54:21 -6.39 -4.29 -534.043889 2 1 iter: 16 15:55:20 -6.33 -4.21 -534.043517 2 1 iter: 17 15:56:19 -6.88 -4.19 -534.043632 2 1 iter: 18 15:57:19 -7.14 -4.55 -534.043578 2 1 iter: 19 15:58:18 -7.23 -4.45 -534.043623 2 1 iter: 20 15:59:18 -7.15 -4.70 -534.043684 2 1 iter: 21 16:00:18 -7.37 -4.81 -534.043672 2 1 iter: 22 16:01:17 -7.89 -4.91 -534.043636 2 1 Converged after 22 iterations. Dipole moment: (-60.164570, -57.426933, -0.501595) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +413.613366 Potential: -578.755093 External: +0.000000 XC: -392.361133 Entropy (-ST): -1.663623 Local: +24.291036 -------------------------- Free energy: -534.875447 Extrapolated: -534.043636 Dipole-layer corrected work functions: 5.685554, 7.207350 eV Fermi level: -6.44645 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53399 0.47057 0 337 -6.50021 0.42083 0 338 -6.45420 0.34624 0 339 -6.40572 0.26637 1 336 -6.51016 0.43606 1 337 -6.48770 0.40112 1 338 -6.44410 0.32941 1 339 -6.39766 0.25359 No gap Forces in eV/Ang: 0 O 0.00050 -0.00852 -0.30690 1 O -0.00164 -0.00353 0.53816 2 O -0.45870 -0.00430 -0.66402 3 O 0.45813 -0.00412 -0.66459 4 O -0.01269 -0.01185 -0.02056 5 O 0.01282 0.00214 0.36326 6 O 0.01665 0.02695 -0.09130 7 O -0.01417 0.02562 -0.08268 8 O 0.00253 0.00196 -0.00159 9 O -0.02830 -0.00130 -0.03181 10 O -0.00004 0.00269 -0.01228 11 O -0.02188 0.01298 -0.01687 12 O -0.02799 -0.04873 0.03759 13 O 0.01866 -0.00209 -0.01588 14 O 0.00065 0.00508 -0.35363 15 O 0.00011 0.03601 0.44704 16 O -0.45449 -0.00502 -0.65502 17 O 0.45409 -0.00491 -0.65539 18 O 0.00526 -0.00394 -0.04742 19 O 0.01210 -0.00446 0.55233 20 O -0.04931 -0.01011 -0.01435 21 O 0.05125 -0.01114 -0.00860 22 O 0.01316 0.02567 0.05374 23 O -0.00595 0.00043 0.07154 24 O -0.00479 -0.01163 -0.00353 25 O -0.01909 -0.00945 -0.00978 26 O 0.01913 0.02410 -0.02601 27 O 0.03158 -0.01783 -0.00503 28 O 0.00772 0.01843 -0.00303 29 O 0.00087 0.01875 -0.35897 30 O -0.00033 -0.00572 0.50833 31 O -0.45959 0.00837 -0.65753 32 O 0.45888 0.00809 -0.65785 33 O 0.00636 -0.01872 -0.05235 34 O 0.00735 0.04377 0.57441 35 O 0.00202 -0.00618 -0.06224 36 O 0.00021 -0.00380 -0.05331 37 O 0.00660 -0.01990 0.01164 38 O -0.01523 -0.00037 0.01128 39 O 0.00042 0.00045 -0.00007 40 O 0.00684 -0.01359 0.01636 41 O -0.02662 -0.02912 -0.07248 42 O -0.02862 -0.02081 0.00607 43 O 0.05986 -0.00446 0.02085 44 O 0.00000 -0.00536 1.44085 45 O -0.00001 0.00184 1.41091 46 O -0.00039 0.00243 1.40001 47 Ru 0.00051 0.00532 1.63455 48 Ru 0.00110 0.02383 -2.40423 49 Ru 0.00490 0.05269 -0.00650 50 Ru -0.00787 0.03727 -0.32283 51 Ru -0.01275 0.00664 0.00305 52 Ru -0.02111 0.02111 -0.02617 53 Ru -0.01540 0.00867 0.02313 54 Ru 0.00918 0.03010 -0.02997 55 Ru 0.00039 -0.00277 1.65625 56 Ru 0.00136 0.01793 -2.34850 57 Ru -0.00052 -0.15388 0.33630 58 Ru -0.00489 0.04828 -0.25017 59 Ru -0.00421 0.00545 0.01068 60 Ru -0.00611 -0.01444 0.01700 61 Ru -0.00734 0.04416 -0.04654 62 Ru 0.00029 0.00080 1.65226 63 Ru 0.00170 -0.05361 -2.41052 64 Ru 0.00098 0.08768 0.13030 65 Ru -0.00610 -0.09842 -0.26037 66 Ru -0.00077 -0.01017 -0.01974 67 Ru -0.00238 -0.02609 -0.00133 68 Ru 0.02423 -0.00951 0.02084 69 O 0.01472 0.02515 0.08647 70 O -0.04192 0.04481 0.02030 71 O -0.03229 0.01395 -0.00854 72 Ti 0.00380 -0.03747 0.04440 73 Ti 0.02008 0.01442 -0.02902 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti OTi O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201640 -0.001552 20.144187 ( 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 -0.001641 0.015719 23.387912 ( 0.0000, 0.0000, 0.0000) 9 O 3.200070 -0.005482 22.792426 ( 0.0000, 0.0000, 0.0000) 10 O 1.253006 1.538935 21.417190 ( 0.0000, 0.0000, 0.0000) 11 O 5.151623 1.539759 21.416734 ( 0.0000, 0.0000, 0.0000) 12 O -0.006585 0.064831 25.725792 ( 0.0000, 0.0000, 0.0000) 13 O 4.417293 1.597554 24.689889 ( 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 3.200822 3.099996 20.169119 ( 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 0.002387 3.014045 23.366454 ( 0.0000, 0.0000, 0.0000) 23 O 3.201467 3.112097 22.639836 ( 0.0000, 0.0000, 0.0000) 24 O 1.238025 4.672075 21.433699 ( 0.0000, 0.0000, 0.0000) 25 O 5.165799 4.670672 21.438859 ( 0.0000, 0.0000, 0.0000) 26 O -0.006860 3.072842 26.001771 ( 0.0000, 0.0000, 0.0000) 27 O 4.453847 4.601500 24.786578 ( 0.0000, 0.0000, 0.0000) 28 O 1.930386 4.595445 24.785995 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200959 6.245215 20.173609 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000634 6.277183 23.421790 ( 0.0000, 0.0000, 0.0000) 38 O 3.198198 6.239109 22.567126 ( 0.0000, 0.0000, 0.0000) 39 O 1.239005 7.783952 21.431670 ( 0.0000, 0.0000, 0.0000) 40 O 5.165571 7.785092 21.434477 ( 0.0000, 0.0000, 0.0000) 41 O 0.001980 6.278730 26.001338 ( 0.0000, 0.0000, 0.0000) 42 O 4.423466 7.752765 24.777759 ( 0.0000, 0.0000, 0.0000) 43 O 1.961322 7.767027 24.790368 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004961 0.004026 21.436857 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203892 1.497574 21.449214 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198058 -0.049247 24.952590 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003012 1.661897 24.748660 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004922 3.094204 21.442264 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202077 4.704821 21.409107 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195576 3.124984 24.485375 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004086 6.225115 21.472076 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203126 7.806649 21.470686 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.006677 7.809533 24.700062 ( 0.0000, 0.0000, 0.0000) 69 O 3.186026 6.147519 26.912061 ( 0.0000, 0.0000, 0.0000) 70 O 3.237873 0.108765 26.635833 ( 0.0000, 0.0000, 0.0000) 71 O 1.979927 1.590026 24.702612 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.187663 6.136637 25.274670 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005129 4.748052 25.068775 ( 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 16:03:31 -2.12 +inf -534.424729 3 1 iter: 2 16:04:31 -1.82 -2.28 -569.234248 3 1 iter: 3 16:05:30 -2.07 -1.36 -534.610163 4 1 iter: 4 16:06:30 -2.52 -2.28 -534.106248 3 1 iter: 5 16:07:29 -3.16 -2.70 -534.060833 3 1 iter: 6 16:08:29 -3.86 -3.04 -534.053495 3 1 iter: 7 16:09:29 -4.29 -3.16 -534.050317 3 1 iter: 8 16:10:28 -4.21 -3.23 -534.087679 3 1 iter: 9 16:11:28 -4.58 -2.79 -534.048798 3 1 iter: 10 16:12:27 -4.65 -3.26 -534.053191 3 1 iter: 11 16:13:27 -4.98 -3.12 -534.051088 3 1 iter: 12 16:14:26 -5.08 -3.16 -534.048867 3 1 iter: 13 16:15:26 -5.06 -3.25 -534.043667 3 1 iter: 14 16:16:26 -5.23 -3.62 -534.043349 2 1 iter: 15 16:17:25 -5.30 -3.69 -534.042905 2 1 iter: 16 16:18:25 -5.33 -3.81 -534.042333 2 1 iter: 17 16:19:24 -5.96 -3.65 -534.042228 2 1 iter: 18 16:20:19 -6.22 -4.03 -534.042477 3 1 iter: 19 16:21:12 -6.45 -4.07 -534.042163 3 1 iter: 20 16:22:05 -6.36 -4.24 -534.042203 2 1 iter: 21 16:22:57 -6.36 -4.40 -534.042304 2 1 iter: 22 16:23:50 -6.92 -4.47 -534.042191 2 1 iter: 23 16:24:42 -6.95 -4.42 -534.042270 2 1 iter: 24 16:25:35 -7.30 -4.61 -534.042305 2 1 iter: 25 16:26:28 -7.42 -4.64 -534.042252 2 1 Converged after 25 iterations. Dipole moment: (-59.324782, -57.431286, -0.505186) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +410.951068 Potential: -576.607084 External: +0.000000 XC: -391.863258 Entropy (-ST): -1.666311 Local: +24.310178 -------------------------- Free energy: -534.875408 Extrapolated: -534.042252 Dipole-layer corrected work functions: 5.685195, 7.217885 eV Fermi level: -6.45154 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53893 0.47037 0 337 -6.50374 0.41841 0 338 -6.46029 0.34791 0 339 -6.41057 0.26599 1 336 -6.51516 0.43592 1 337 -6.49320 0.40177 1 338 -6.44974 0.33033 1 339 -6.40295 0.25391 No gap Forces in eV/Ang: 0 O 0.00061 -0.00950 -0.30306 1 O -0.00109 -0.00411 0.54189 2 O -0.45834 -0.00414 -0.66534 3 O 0.45775 -0.00388 -0.66600 4 O -0.00862 -0.01660 -0.01615 5 O 0.01174 0.00144 0.39234 6 O 0.01586 0.02724 -0.09058 7 O -0.01308 0.02628 -0.08183 8 O 0.01433 0.00090 0.01450 9 O -0.02178 0.01805 -0.04233 10 O -0.00534 -0.02097 -0.01051 11 O 0.00019 -0.01545 -0.00776 12 O -0.02428 0.00011 -0.03135 13 O -0.02204 0.00402 -0.01684 14 O 0.00064 0.00537 -0.34973 15 O -0.00008 0.03527 0.45342 16 O -0.45413 -0.00500 -0.65644 17 O 0.45353 -0.00487 -0.65684 18 O 0.00195 -0.00623 -0.04553 19 O 0.01059 -0.00478 0.56672 20 O -0.04940 -0.01175 -0.01595 21 O 0.05200 -0.01244 -0.00855 22 O 0.00731 0.00272 0.02415 23 O -0.01514 0.01738 -0.00477 24 O -0.01132 -0.00468 -0.01557 25 O -0.01570 0.00815 -0.04032 26 O 0.01055 0.01287 -0.04875 27 O 0.03560 0.00106 -0.01203 28 O 0.00776 0.00725 -0.02854 29 O 0.00086 0.01841 -0.35486 30 O -0.00067 -0.00494 0.51183 31 O -0.45902 0.00818 -0.65887 32 O 0.45836 0.00792 -0.65913 33 O -0.00037 0.00561 -0.01313 34 O 0.00561 0.03885 0.58955 35 O 0.00011 -0.00529 -0.05956 36 O 0.00216 -0.00408 -0.05090 37 O 0.00599 0.02760 0.02112 38 O 0.00141 -0.00769 -0.02303 39 O -0.01198 0.01135 -0.00796 40 O -0.00984 -0.01325 -0.00546 41 O -0.01611 -0.03699 -0.11590 42 O 0.01776 -0.00858 0.00185 43 O 0.04457 -0.01050 0.01702 44 O 0.00003 -0.00450 1.43900 45 O 0.00009 0.00170 1.40967 46 O -0.00056 0.00221 1.39846 47 Ru 0.00056 0.00521 1.63645 48 Ru 0.00093 0.02304 -2.40276 49 Ru 0.00250 0.05664 0.02147 50 Ru -0.00840 0.03365 -0.31467 51 Ru -0.01085 -0.00009 -0.00306 52 Ru -0.02178 0.00925 -0.03095 53 Ru -0.01223 -0.04801 0.06984 54 Ru 0.02160 0.03450 -0.00292 55 Ru 0.00045 -0.00248 1.65820 56 Ru 0.00183 0.01936 -2.34867 57 Ru 0.00044 -0.15182 0.36455 58 Ru -0.00545 0.04696 -0.24571 59 Ru -0.00990 0.00281 0.04082 60 Ru -0.00563 -0.01672 0.00101 61 Ru 0.00335 0.03615 -0.04258 62 Ru 0.00026 0.00057 1.65396 63 Ru 0.00173 -0.05394 -2.40941 64 Ru 0.00227 0.07872 0.14595 65 Ru -0.00595 -0.09169 -0.25232 66 Ru -0.00242 -0.00054 0.01069 67 Ru -0.00573 -0.01905 0.00376 68 Ru 0.02862 0.01825 0.03861 69 O -0.01351 0.00318 -0.04776 70 O -0.10481 0.01407 -0.09839 71 O 0.01681 0.00757 -0.01781 72 Ti 0.02894 0.01586 0.01238 73 Ti 0.01899 -0.02044 0.02560 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti OTi O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201068 -0.002304 20.142655 ( 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 -0.000088 0.016806 23.385808 ( 0.0000, 0.0000, 0.0000) 9 O 3.200396 -0.003989 22.785573 ( 0.0000, 0.0000, 0.0000) 10 O 1.252694 1.539525 21.414654 ( 0.0000, 0.0000, 0.0000) 11 O 5.151443 1.540994 21.414061 ( 0.0000, 0.0000, 0.0000) 12 O -0.002930 0.063106 25.722981 ( 0.0000, 0.0000, 0.0000) 13 O 4.418613 1.596572 24.685342 ( 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 3.200504 3.100608 20.165578 ( 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 0.003285 3.016402 23.365857 ( 0.0000, 0.0000, 0.0000) 23 O 3.200889 3.112387 22.637977 ( 0.0000, 0.0000, 0.0000) 24 O 1.238095 4.672239 21.431660 ( 0.0000, 0.0000, 0.0000) 25 O 5.164738 4.671027 21.435769 ( 0.0000, 0.0000, 0.0000) 26 O -0.002427 3.073503 25.995389 ( 0.0000, 0.0000, 0.0000) 27 O 4.457588 4.600214 24.777596 ( 0.0000, 0.0000, 0.0000) 28 O 1.931926 4.596951 24.775537 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200774 6.244367 20.170926 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001037 6.277884 23.418047 ( 0.0000, 0.0000, 0.0000) 38 O 3.198680 6.238028 22.567782 ( 0.0000, 0.0000, 0.0000) 39 O 1.239354 7.784522 21.429917 ( 0.0000, 0.0000, 0.0000) 40 O 5.164705 7.784858 21.431971 ( 0.0000, 0.0000, 0.0000) 41 O 0.004047 6.276591 25.991213 ( 0.0000, 0.0000, 0.0000) 42 O 4.425864 7.754778 24.771976 ( 0.0000, 0.0000, 0.0000) 43 O 1.965331 7.765982 24.779268 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004316 0.004534 21.435166 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202840 1.499671 21.444500 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199230 -0.049206 24.944292 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000508 1.661118 24.743399 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004641 3.095492 21.441289 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201632 4.703993 21.407634 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196976 3.126781 24.480617 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003809 6.225539 21.469612 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202558 7.804178 21.467739 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.002875 7.808772 24.697640 ( 0.0000, 0.0000, 0.0000) 69 O 3.190251 6.148897 26.895382 ( 0.0000, 0.0000, 0.0000) 70 O 3.223655 0.108908 26.626328 ( 0.0000, 0.0000, 0.0000) 71 O 1.980336 1.592262 24.694121 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.190312 6.138321 25.257574 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002474 4.744697 25.062129 ( 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 16:28:27 -2.26 +inf -535.022527 4 1 iter: 2 16:29:19 -1.49 -2.13 -607.007674 36 1 iter: 3 16:30:12 -1.74 -1.26 -534.350951 37 1 iter: 4 16:31:05 -2.39 -2.44 -534.107612 4 1 iter: 5 16:31:58 -3.08 -2.70 -534.062121 3 1 iter: 6 16:32:50 -3.41 -3.08 -534.052491 3 1 iter: 7 16:33:43 -4.00 -3.31 -534.048990 3 1 iter: 8 16:34:35 -4.25 -3.41 -534.052119 3 1 iter: 9 16:35:28 -4.54 -3.09 -534.046892 2 1 iter: 10 16:36:21 -4.48 -3.33 -534.045354 2 1 iter: 11 16:37:13 -4.60 -3.70 -534.045019 2 1 iter: 12 16:38:06 -4.97 -3.78 -534.045208 3 1 iter: 13 16:38:59 -5.07 -3.67 -534.046761 3 1 iter: 14 16:39:52 -5.42 -3.51 -534.044563 3 1 iter: 15 16:40:49 -5.72 -3.88 -534.044674 2 1 iter: 16 16:41:53 -5.97 -4.05 -534.044503 2 1 iter: 17 16:42:56 -6.16 -4.19 -534.044235 2 1 iter: 18 16:44:00 -6.46 -3.96 -534.044312 2 1 iter: 19 16:45:03 -6.70 -4.25 -534.044464 2 1 iter: 20 16:46:07 -6.93 -4.21 -534.044239 2 1 iter: 21 16:47:10 -6.98 -4.48 -534.044252 2 1 iter: 22 16:48:14 -6.88 -4.50 -534.044287 2 1 iter: 23 16:49:17 -6.94 -4.50 -534.044192 2 1 iter: 24 16:50:21 -7.22 -4.50 -534.044243 2 1 iter: 25 16:51:30 -7.41 -4.68 -534.044330 2 1 Converged after 25 iterations. Dipole moment: (-60.361313, -57.525167, -0.504458) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +412.774596 Potential: -578.069441 External: +0.000000 XC: -392.202762 Entropy (-ST): -1.666418 Local: +24.286486 -------------------------- Free energy: -534.877539 Extrapolated: -534.044330 Dipole-layer corrected work functions: 5.685044, 7.215526 eV Fermi level: -6.45029 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53751 0.47014 0 337 -6.50117 0.41636 0 338 -6.46000 0.34951 0 339 -6.40904 0.26554 1 336 -6.51440 0.43667 1 337 -6.49262 0.40286 1 338 -6.44856 0.33046 1 339 -6.40167 0.25387 No gap Forces in eV/Ang: 0 O 0.00065 -0.00873 -0.30720 1 O -0.00088 -0.00460 0.53502 2 O -0.45823 -0.00402 -0.66449 3 O 0.45776 -0.00385 -0.66505 4 O -0.00340 -0.00917 0.00552 5 O 0.00959 0.00209 0.37194 6 O 0.01562 0.02510 -0.09083 7 O -0.01333 0.02457 -0.08304 8 O 0.00310 -0.01002 0.01126 9 O -0.01107 0.01284 -0.01437 10 O -0.01525 -0.00842 0.00218 11 O 0.00332 -0.01557 0.00855 12 O -0.02509 0.01968 -0.03311 13 O -0.03246 0.02362 0.00932 14 O 0.00060 0.00524 -0.35421 15 O -0.00026 0.03470 0.44796 16 O -0.45397 -0.00502 -0.65573 17 O 0.45350 -0.00494 -0.65604 18 O -0.00219 0.00218 -0.00290 19 O 0.01038 -0.00406 0.55033 20 O -0.04659 -0.01180 -0.01947 21 O 0.04867 -0.01224 -0.01273 22 O 0.00259 -0.00867 -0.01659 23 O -0.00776 0.01294 -0.07314 24 O -0.00504 -0.00166 -0.00480 25 O 0.00117 0.00923 -0.00704 26 O -0.00081 -0.00462 -0.00316 27 O 0.02527 -0.00156 0.03396 28 O -0.00691 -0.00392 0.02770 29 O 0.00069 0.01806 -0.35970 30 O -0.00073 -0.00435 0.50700 31 O -0.45887 0.00817 -0.65790 32 O 0.45831 0.00801 -0.65814 33 O -0.00310 0.00416 0.02848 34 O 0.00596 0.04055 0.56942 35 O 0.00054 -0.00433 -0.06039 36 O 0.00157 -0.00371 -0.05277 37 O 0.00896 0.01833 0.00267 38 O 0.00094 -0.00883 -0.04018 39 O -0.01593 0.00470 -0.00654 40 O -0.00472 0.00005 0.00926 41 O -0.01819 -0.01630 -0.01766 42 O 0.01863 0.00657 0.02929 43 O -0.01927 0.00033 0.03005 44 O 0.00011 -0.00446 1.44511 45 O 0.00002 0.00193 1.41700 46 O -0.00049 0.00200 1.40594 47 Ru 0.00041 0.00544 1.63358 48 Ru 0.00080 0.02230 -2.40239 49 Ru 0.00227 0.05486 0.00829 50 Ru -0.00695 0.03399 -0.31813 51 Ru -0.00633 -0.00510 0.00182 52 Ru -0.00938 -0.00489 -0.01456 53 Ru -0.00047 -0.04442 0.01088 54 Ru 0.00690 0.00114 0.03458 55 Ru 0.00034 -0.00240 1.65582 56 Ru 0.00156 0.01863 -2.35013 57 Ru 0.00117 -0.14553 0.33314 58 Ru -0.00463 0.04450 -0.25136 59 Ru -0.01131 -0.00389 0.03386 60 Ru -0.00531 -0.00321 -0.01236 61 Ru 0.01777 -0.00699 0.00139 62 Ru 0.00020 0.00018 1.65151 63 Ru 0.00151 -0.05246 -2.40843 64 Ru 0.00268 0.07456 0.12714 65 Ru -0.00519 -0.09096 -0.25893 66 Ru -0.00252 -0.00037 0.01802 67 Ru -0.00541 -0.00911 0.00507 68 Ru 0.00991 0.02399 0.00903 69 O 0.00074 0.00038 -0.00201 70 O -0.01104 0.03166 0.00983 71 O 0.01705 0.02069 -0.00082 72 Ti 0.03487 -0.00931 0.11996 73 Ti 0.00968 -0.02946 0.04388 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti OTi O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201332 -0.002315 20.142712 ( 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 -0.000212 0.016297 23.385808 ( 0.0000, 0.0000, 0.0000) 9 O 3.199955 -0.003852 22.788387 ( 0.0000, 0.0000, 0.0000) 10 O 1.252525 1.538600 21.415684 ( 0.0000, 0.0000, 0.0000) 11 O 5.151563 1.539576 21.415529 ( 0.0000, 0.0000, 0.0000) 12 O -0.004446 0.064673 25.721474 ( 0.0000, 0.0000, 0.0000) 13 O 4.417595 1.597576 24.687575 ( 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 3.200666 3.099911 20.166238 ( 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 0.002419 3.014885 23.365556 ( 0.0000, 0.0000, 0.0000) 23 O 3.201316 3.112615 22.636020 ( 0.0000, 0.0000, 0.0000) 24 O 1.237927 4.672159 21.431639 ( 0.0000, 0.0000, 0.0000) 25 O 5.165147 4.671263 21.436059 ( 0.0000, 0.0000, 0.0000) 26 O -0.004704 3.072764 25.998549 ( 0.0000, 0.0000, 0.0000) 27 O 4.457424 4.600496 24.780933 ( 0.0000, 0.0000, 0.0000) 28 O 1.931569 4.595822 24.778768 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200660 6.245508 20.171861 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000951 6.278594 23.418996 ( 0.0000, 0.0000, 0.0000) 38 O 3.198949 6.238261 22.565957 ( 0.0000, 0.0000, 0.0000) 39 O 1.239055 7.784478 21.429774 ( 0.0000, 0.0000, 0.0000) 40 O 5.164660 7.785020 21.432376 ( 0.0000, 0.0000, 0.0000) 41 O 0.003172 6.277182 25.993838 ( 0.0000, 0.0000, 0.0000) 42 O 4.425557 7.754292 24.774028 ( 0.0000, 0.0000, 0.0000) 43 O 1.963942 7.766125 24.782285 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004413 0.003981 21.435233 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203018 1.498298 21.445654 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198615 -0.050138 24.947117 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001178 1.662233 24.744963 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004481 3.094773 21.442015 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201778 4.704458 21.406659 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197163 3.126206 24.480114 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003783 6.225434 21.470810 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202532 7.805499 21.468597 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003788 7.809813 24.697481 ( 0.0000, 0.0000, 0.0000) 69 O 3.188967 6.148990 26.900033 ( 0.0000, 0.0000, 0.0000) 70 O 3.227811 0.108576 26.629028 ( 0.0000, 0.0000, 0.0000) 71 O 1.980739 1.592126 24.695892 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.190699 6.137527 25.263342 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002893 4.745092 25.066731 ( 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 16:53:50 -3.10 +inf -534.343996 3 1 iter: 2 16:54:54 -2.01 -2.35 -561.652220 4 1 iter: 3 16:55:58 -2.23 -1.41 -534.330689 4 1 iter: 4 16:57:02 -2.91 -2.42 -534.063324 3 1 iter: 5 16:58:06 -3.41 -3.14 -534.054045 3 1 iter: 6 16:59:10 -4.00 -3.24 -534.049507 3 1 iter: 7 17:00:14 -4.36 -3.56 -534.047426 2 1 iter: 8 17:01:17 -4.87 -3.69 -534.052393 3 1 iter: 9 17:02:21 -5.07 -3.26 -534.046965 2 1 iter: 10 17:03:25 -5.43 -3.75 -534.046734 2 1 iter: 11 17:04:28 -5.67 -3.79 -534.046494 2 1 iter: 12 17:05:32 -5.82 -3.80 -534.046348 3 1 iter: 13 17:06:35 -5.84 -3.89 -534.045534 3 1 iter: 14 17:07:39 -6.26 -4.13 -534.045732 2 1 iter: 15 17:08:43 -6.25 -4.21 -534.045476 2 1 iter: 16 17:09:46 -6.53 -4.43 -534.045442 2 1 iter: 17 17:10:50 -6.81 -4.30 -534.045437 2 1 iter: 18 17:11:53 -7.18 -4.46 -534.045532 2 1 iter: 19 17:12:57 -7.33 -4.62 -534.045475 2 1 iter: 20 17:14:01 -7.24 -4.60 -534.045575 2 1 iter: 21 17:15:05 -7.52 -4.70 -534.045535 2 1 Converged after 21 iterations. Dipole moment: (-59.954932, -57.475227, -0.502782) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +412.661325 Potential: -577.987986 External: +0.000000 XC: -392.179531 Entropy (-ST): -1.665230 Local: +24.293272 -------------------------- Free energy: -534.878150 Extrapolated: -534.045535 Dipole-layer corrected work functions: 5.685215, 7.210612 eV Fermi level: -6.44791 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53507 0.47004 0 337 -6.50005 0.41831 0 338 -6.45680 0.34814 0 339 -6.40703 0.26613 1 336 -6.51178 0.43631 1 337 -6.48964 0.40189 1 338 -6.44591 0.32999 1 339 -6.39930 0.25387 No gap Forces in eV/Ang: 0 O 0.00053 -0.00890 -0.30601 1 O -0.00107 -0.00369 0.53786 2 O -0.45858 -0.00391 -0.66368 3 O 0.45805 -0.00373 -0.66429 4 O -0.00705 -0.00886 -0.00836 5 O 0.00950 0.00183 0.37673 6 O 0.01633 0.02575 -0.09140 7 O -0.01385 0.02516 -0.08325 8 O 0.00474 0.00654 0.01030 9 O -0.01492 0.00759 -0.03280 10 O -0.00760 -0.00283 -0.00727 11 O -0.00617 -0.00185 -0.00552 12 O -0.02170 -0.00783 0.00198 13 O -0.01126 0.00019 -0.01460 14 O 0.00058 0.00530 -0.35317 15 O -0.00029 0.03524 0.44878 16 O -0.45435 -0.00519 -0.65477 17 O 0.45384 -0.00508 -0.65514 18 O -0.00220 -0.00175 -0.02015 19 O 0.00969 -0.00641 0.56070 20 O -0.04842 -0.01137 -0.01762 21 O 0.05064 -0.01211 -0.01089 22 O 0.00772 0.01259 0.01281 23 O -0.00804 0.00949 -0.02139 24 O -0.00336 -0.00495 -0.00597 25 O -0.00764 0.00252 -0.01471 26 O 0.01462 0.00529 -0.01745 27 O 0.02015 -0.00657 -0.00111 28 O 0.00907 0.01134 -0.00490 29 O 0.00072 0.01784 -0.35838 30 O -0.00068 -0.00519 0.50844 31 O -0.45930 0.00818 -0.65720 32 O 0.45874 0.00797 -0.65747 33 O -0.00089 -0.00010 -0.00322 34 O 0.00554 0.04034 0.57967 35 O 0.00090 -0.00504 -0.06074 36 O 0.00121 -0.00398 -0.05303 37 O 0.01034 0.00554 0.00601 38 O -0.00375 -0.00922 -0.01048 39 O -0.00613 0.00185 -0.00374 40 O -0.00361 -0.00790 0.00583 41 O -0.01439 -0.00227 -0.04465 42 O 0.00530 -0.00117 0.01302 43 O 0.00660 -0.01247 0.01408 44 O 0.00003 -0.00434 1.44081 45 O 0.00004 0.00192 1.41153 46 O -0.00047 0.00184 1.40063 47 Ru 0.00043 0.00568 1.63546 48 Ru 0.00091 0.02353 -2.40288 49 Ru 0.00274 0.05386 0.00751 50 Ru -0.00714 0.03606 -0.31739 51 Ru -0.00670 -0.00088 0.00179 52 Ru -0.01342 0.00189 -0.01813 53 Ru -0.00343 -0.02386 0.01530 54 Ru 0.00989 0.01019 0.00437 55 Ru 0.00036 -0.00243 1.65754 56 Ru 0.00165 0.01830 -2.34946 57 Ru 0.00102 -0.15048 0.34040 58 Ru -0.00478 0.04524 -0.24860 59 Ru -0.00845 0.00023 0.01620 60 Ru -0.00554 -0.00871 -0.00779 61 Ru 0.00326 0.01412 -0.01839 62 Ru 0.00021 0.00001 1.65317 63 Ru 0.00153 -0.05356 -2.40873 64 Ru 0.00236 0.08003 0.13366 65 Ru -0.00516 -0.09259 -0.25729 66 Ru -0.00226 -0.00022 0.00661 67 Ru -0.00607 -0.00904 0.00074 68 Ru 0.01121 0.00397 0.01948 69 O 0.00482 -0.00352 0.00533 70 O -0.04608 0.02177 -0.00673 71 O -0.00171 0.01141 -0.01169 72 Ti 0.02075 -0.00354 0.05103 73 Ti 0.01299 -0.02514 -0.00388 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti OTi O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201092 -0.002524 20.142532 ( 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 -0.000184 0.016390 23.385654 ( 0.0000, 0.0000, 0.0000) 9 O 3.199672 -0.003789 22.787570 ( 0.0000, 0.0000, 0.0000) 10 O 1.252290 1.538696 21.415325 ( 0.0000, 0.0000, 0.0000) 11 O 5.151228 1.539603 21.415228 ( 0.0000, 0.0000, 0.0000) 12 O -0.004830 0.064366 25.721412 ( 0.0000, 0.0000, 0.0000) 13 O 4.417518 1.597707 24.687147 ( 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 3.200681 3.099835 20.165699 ( 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 0.002602 3.015486 23.365959 ( 0.0000, 0.0000, 0.0000) 23 O 3.201251 3.112799 22.635321 ( 0.0000, 0.0000, 0.0000) 24 O 1.237810 4.671913 21.431390 ( 0.0000, 0.0000, 0.0000) 25 O 5.164922 4.671168 21.435598 ( 0.0000, 0.0000, 0.0000) 26 O -0.004313 3.072860 25.998484 ( 0.0000, 0.0000, 0.0000) 27 O 4.458113 4.600202 24.780537 ( 0.0000, 0.0000, 0.0000) 28 O 1.932000 4.596090 24.778315 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200653 6.245409 20.171488 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001259 6.278663 23.418851 ( 0.0000, 0.0000, 0.0000) 38 O 3.198776 6.238066 22.565602 ( 0.0000, 0.0000, 0.0000) 39 O 1.238871 7.784459 21.429514 ( 0.0000, 0.0000, 0.0000) 40 O 5.164671 7.784792 21.432526 ( 0.0000, 0.0000, 0.0000) 41 O 0.002792 6.277153 25.992716 ( 0.0000, 0.0000, 0.0000) 42 O 4.425496 7.754395 24.774087 ( 0.0000, 0.0000, 0.0000) 43 O 1.964521 7.765675 24.782207 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004178 0.004006 21.435153 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202633 1.498380 21.444994 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198565 -0.050310 24.947186 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001044 1.662435 24.745010 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004215 3.094800 21.442209 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201604 4.704250 21.406266 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197390 3.126405 24.479202 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003728 6.225279 21.470621 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202400 7.805235 21.468427 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003427 7.809806 24.697419 ( 0.0000, 0.0000, 0.0000) 69 O 3.189267 6.149508 26.900516 ( 0.0000, 0.0000, 0.0000) 70 O 3.226325 0.109249 26.628954 ( 0.0000, 0.0000, 0.0000) 71 O 1.980584 1.592515 24.695245 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.191510 6.137113 25.264098 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002378 4.744601 25.066559 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:17:20 -4.37 +inf -534.045934 3 1 iter: 2 17:18:20 -4.79 -3.79 -534.064811 3 1 iter: 3 17:19:19 -5.07 -3.01 -534.046898 3 1 iter: 4 17:20:19 -5.52 -3.51 -534.045966 3 1 iter: 5 17:21:19 -6.43 -4.22 -534.046012 2 1 iter: 6 17:22:19 -6.52 -4.42 -534.045940 2 1 iter: 7 17:23:18 -6.77 -4.49 -534.046024 2 1 iter: 8 17:24:18 -7.09 -4.67 -534.046002 2 1 iter: 9 17:25:18 -7.32 -4.71 -534.045955 2 1 iter: 10 17:26:18 -7.48 -4.63 -534.046022 2 1 Converged after 10 iterations. Dipole moment: (-59.979334, -57.464955, -0.502617) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +412.791825 Potential: -578.094684 External: +0.000000 XC: -392.200775 Entropy (-ST): -1.665066 Local: +24.290146 -------------------------- Free energy: -534.878555 Extrapolated: -534.046022 Dipole-layer corrected work functions: 5.684869, 7.209764 eV Fermi level: -6.44732 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53432 0.46983 0 337 -6.49928 0.41804 0 338 -6.45627 0.34825 0 339 -6.40645 0.26615 1 336 -6.51133 0.43652 1 337 -6.48913 0.40203 1 338 -6.44548 0.33027 1 339 -6.39871 0.25388 No gap Forces in eV/Ang: 0 O 0.00038 -0.00915 -0.30672 1 O -0.00099 -0.00366 0.53808 2 O -0.45794 -0.00397 -0.66342 3 O 0.45744 -0.00381 -0.66401 4 O -0.00740 -0.00964 -0.00968 5 O 0.00810 0.00140 0.37670 6 O 0.01679 0.02520 -0.09184 7 O -0.01436 0.02491 -0.08426 8 O 0.00621 0.00464 0.00581 9 O -0.01542 0.00796 -0.03665 10 O -0.01074 -0.00182 -0.00721 11 O -0.00548 -0.00308 -0.00355 12 O -0.02167 -0.00409 -0.00250 13 O -0.01249 0.00593 -0.01402 14 O 0.00052 0.00527 -0.35370 15 O -0.00040 0.03521 0.44866 16 O -0.45370 -0.00514 -0.65451 17 O 0.45320 -0.00505 -0.65488 18 O -0.00421 -0.00092 -0.02232 19 O 0.00888 -0.00676 0.55877 20 O -0.04782 -0.01131 -0.01852 21 O 0.04998 -0.01196 -0.01171 22 O 0.00770 0.01361 0.01119 23 O -0.00816 0.01090 -0.03232 24 O -0.00402 -0.00530 -0.00788 25 O -0.00666 0.00291 -0.01413 26 O 0.01592 0.00675 -0.01142 27 O 0.02233 -0.00709 -0.00007 28 O 0.01309 0.01361 -0.00122 29 O 0.00061 0.01783 -0.35886 30 O -0.00075 -0.00505 0.50883 31 O -0.45858 0.00820 -0.65689 32 O 0.45808 0.00801 -0.65716 33 O -0.00243 -0.00002 -0.00357 34 O 0.00545 0.03971 0.57826 35 O 0.00128 -0.00488 -0.06110 36 O 0.00078 -0.00422 -0.05408 37 O 0.01381 0.00987 -0.00443 38 O -0.00395 -0.00995 -0.01916 39 O -0.00705 0.00090 -0.00638 40 O -0.00461 -0.00699 0.00530 41 O -0.01806 -0.00405 -0.04383 42 O 0.00530 0.00249 0.01429 43 O 0.00371 -0.01041 0.01482 44 O 0.00004 -0.00432 1.44471 45 O 0.00004 0.00188 1.41544 46 O -0.00046 0.00201 1.40469 47 Ru 0.00042 0.00571 1.63468 48 Ru 0.00087 0.02339 -2.39917 49 Ru 0.00265 0.05301 0.00596 50 Ru -0.00670 0.03663 -0.31636 51 Ru -0.00535 -0.00165 0.00449 52 Ru -0.00842 -0.00219 -0.01099 53 Ru 0.00244 -0.02280 0.00844 54 Ru 0.00408 -0.00371 0.00480 55 Ru 0.00036 -0.00245 1.65679 56 Ru 0.00166 0.01827 -2.34589 57 Ru 0.00150 -0.15037 0.33559 58 Ru -0.00447 0.04468 -0.24782 59 Ru -0.00630 -0.00167 0.01423 60 Ru -0.00397 -0.00078 -0.00602 61 Ru 0.00358 0.00380 -0.00276 62 Ru 0.00020 -0.00004 1.65239 63 Ru 0.00143 -0.05344 -2.40494 64 Ru 0.00244 0.07992 0.13101 65 Ru -0.00475 -0.09255 -0.25653 66 Ru -0.00322 0.00257 0.01187 67 Ru -0.00528 -0.00715 0.00136 68 Ru 0.00537 0.00502 0.01234 69 O 0.00448 -0.00111 0.01532 70 O -0.05090 0.02730 -0.00744 71 O -0.00534 0.01677 -0.01767 72 Ti 0.02137 -0.00359 0.03501 73 Ti 0.01001 -0.02066 -0.00298 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti OTi O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195495 -0.007521 20.138093 ( 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 0.001055 0.018391 23.381219 ( 0.0000, 0.0000, 0.0000) 9 O 3.192779 -0.001762 22.768603 ( 0.0000, 0.0000, 0.0000) 10 O 1.246463 1.540651 21.407047 ( 0.0000, 0.0000, 0.0000) 11 O 5.143353 1.539701 21.408842 ( 0.0000, 0.0000, 0.0000) 12 O -0.013554 0.057628 25.718360 ( 0.0000, 0.0000, 0.0000) 13 O 4.415809 1.601342 24.677671 ( 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 3.200970 3.097809 20.152754 ( 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 0.006662 3.029305 23.374737 ( 0.0000, 0.0000, 0.0000) 23 O 3.199907 3.117320 22.617297 ( 0.0000, 0.0000, 0.0000) 24 O 1.234980 4.666058 21.424986 ( 0.0000, 0.0000, 0.0000) 25 O 5.159692 4.668945 21.424534 ( 0.0000, 0.0000, 0.0000) 26 O 0.004832 3.074869 25.997252 ( 0.0000, 0.0000, 0.0000) 27 O 4.475075 4.592928 24.770636 ( 0.0000, 0.0000, 0.0000) 28 O 1.942566 4.602052 24.767050 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200326 6.243363 20.162493 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.008656 6.280800 23.414214 ( 0.0000, 0.0000, 0.0000) 38 O 3.194976 6.233358 22.556293 ( 0.0000, 0.0000, 0.0000) 39 O 1.234495 7.783935 21.422798 ( 0.0000, 0.0000, 0.0000) 40 O 5.164595 7.779543 21.435813 ( 0.0000, 0.0000, 0.0000) 41 O -0.006368 6.276381 25.965471 ( 0.0000, 0.0000, 0.0000) 42 O 4.424322 7.757411 24.774792 ( 0.0000, 0.0000, 0.0000) 43 O 1.978040 7.755064 24.779026 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001331 0.004276 21.433112 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193691 1.499857 21.429693 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197760 -0.054299 24.947486 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002132 1.666707 24.745516 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002072 3.095146 21.446426 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197561 4.699848 21.396295 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203222 3.130611 24.457456 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002271 6.221747 21.466216 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199129 7.799300 21.464131 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005110 7.809804 24.694601 ( 0.0000, 0.0000, 0.0000) 69 O 3.196742 6.162546 26.910165 ( 0.0000, 0.0000, 0.0000) 70 O 3.189915 0.125582 26.626204 ( 0.0000, 0.0000, 0.0000) 71 O 1.977071 1.602672 24.678734 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.211334 6.127412 25.279449 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.009970 4.732580 25.062689 ( 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 17:28:31 -1.65 +inf -534.058360 3 1 iter: 2 17:29:31 -2.52 -2.81 -534.222541 3 1 iter: 3 17:30:31 -2.98 -2.44 -534.428436 3 1 iter: 4 17:31:31 -3.42 -2.31 -534.044910 3 1 iter: 5 17:32:31 -3.84 -2.93 -534.050249 3 1 iter: 6 17:33:31 -4.02 -2.93 -534.032522 3 1 iter: 7 17:34:31 -4.22 -3.22 -534.032895 2 1 iter: 8 17:35:31 -4.39 -3.26 -534.031901 2 1 iter: 9 17:36:31 -4.48 -3.30 -534.032772 3 1 iter: 10 17:37:31 -4.69 -3.40 -534.032762 2 1 iter: 11 17:38:31 -4.82 -3.29 -534.034735 3 1 iter: 12 17:39:31 -5.06 -3.32 -534.030574 2 1 iter: 13 17:40:31 -5.41 -3.74 -534.030668 3 1 iter: 14 17:41:31 -5.72 -3.86 -534.031253 3 1 iter: 15 17:42:31 -6.01 -3.80 -534.030591 3 1 iter: 16 17:43:29 -6.25 -4.02 -534.030732 2 1 iter: 17 17:44:22 -6.41 -4.03 -534.031001 2 1 iter: 18 17:45:15 -6.44 -3.92 -534.030620 2 1 iter: 19 17:46:08 -6.47 -4.17 -534.030664 2 1 iter: 20 17:47:01 -6.58 -4.35 -534.030994 2 1 iter: 21 17:47:54 -6.86 -4.10 -534.030654 2 1 iter: 22 17:48:47 -6.99 -4.48 -534.030741 2 1 iter: 23 17:49:41 -7.01 -4.47 -534.030811 2 1 iter: 24 17:50:34 -7.12 -4.24 -534.030716 2 1 iter: 25 17:51:27 -7.42 -4.54 -534.030721 2 1 Converged after 25 iterations. Dipole moment: (-60.543022, -57.180620, -0.491893) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.643077 Potential: -580.389138 External: +0.000000 XC: -392.704435 Entropy (-ST): -1.664696 Local: +24.252124 -------------------------- Free energy: -534.863069 Extrapolated: -534.030721 Dipole-layer corrected work functions: 5.684860, 7.177222 eV Fermi level: -6.43104 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.51420 0.46446 0 337 -6.48243 0.41715 0 338 -6.44123 0.35029 0 339 -6.39191 0.26893 1 336 -6.49564 0.43741 1 337 -6.47187 0.40045 1 338 -6.42808 0.32840 1 339 -6.38241 0.25383 No gap Forces in eV/Ang: 0 O 0.00057 -0.00902 -0.30672 1 O 0.00212 -0.00150 0.52444 2 O -0.45824 -0.00424 -0.66445 3 O 0.45798 -0.00437 -0.66467 4 O 0.02090 0.01400 0.03666 5 O -0.00933 -0.00442 0.35370 6 O 0.01951 0.01617 -0.09284 7 O -0.01921 0.01866 -0.08898 8 O 0.01915 0.02425 0.04166 9 O 0.01097 -0.02551 0.10800 10 O -0.02598 0.00325 0.04052 11 O 0.03855 -0.00206 0.04888 12 O 0.10437 0.13686 -0.03282 13 O 0.02136 -0.06045 0.03572 14 O 0.00030 0.00435 -0.35271 15 O -0.00245 0.03385 0.42907 16 O -0.45400 -0.00452 -0.65566 17 O 0.45354 -0.00461 -0.65585 18 O -0.04254 0.00840 0.11416 19 O -0.00873 -0.01704 0.56835 20 O -0.04059 -0.01165 -0.02495 21 O 0.04221 -0.01110 -0.01963 22 O -0.01770 -0.03774 -0.08293 23 O -0.01420 -0.08661 0.02705 24 O 0.02332 0.02337 0.01263 25 O 0.01180 0.03127 0.03782 26 O -0.00579 -0.03280 0.12638 27 O -0.15008 0.07599 0.03783 28 O 0.03112 0.00712 0.06043 29 O -0.00084 0.01339 -0.35919 30 O -0.00145 -0.00251 0.49494 31 O -0.45815 0.00791 -0.65741 32 O 0.45885 0.00823 -0.65739 33 O -0.02059 0.02127 0.09747 34 O -0.00064 0.03006 0.54503 35 O 0.00387 -0.00382 -0.06324 36 O -0.00445 -0.00730 -0.06562 37 O -0.00043 0.00830 -0.08025 38 O 0.02689 -0.04334 0.05510 39 O 0.02272 -0.00268 0.01783 40 O -0.04861 0.04649 -0.03756 41 O 0.02345 0.00246 0.25218 42 O 0.04791 0.02816 0.00994 43 O -0.08689 0.00869 -0.00471 44 O 0.00003 -0.00424 1.44497 45 O -0.00002 0.00207 1.41764 46 O -0.00052 0.00426 1.40598 47 Ru -0.00066 0.00493 1.63380 48 Ru 0.00018 0.02204 -2.40519 49 Ru -0.00794 0.03371 -0.03409 50 Ru 0.00298 0.04874 -0.30961 51 Ru 0.01281 -0.02199 0.02144 52 Ru 0.03638 -0.03929 0.03726 53 Ru 0.00704 0.04502 -0.10509 54 Ru -0.05134 -0.19527 -0.05867 55 Ru -0.00011 -0.00217 1.65760 56 Ru 0.00184 0.01907 -2.35713 57 Ru 0.00837 -0.14714 0.22537 58 Ru -0.00076 0.03257 -0.24513 59 Ru 0.01189 -0.01188 -0.07714 60 Ru 0.00066 0.07714 -0.05749 61 Ru -0.02144 -0.08359 0.11274 62 Ru -0.00030 -0.00020 1.65199 63 Ru -0.00052 -0.05504 -2.41283 64 Ru 0.00413 0.07944 0.07294 65 Ru 0.00455 -0.08504 -0.26300 66 Ru -0.00673 0.03715 0.06226 67 Ru -0.01853 0.00993 -0.03148 68 Ru -0.06766 -0.00871 -0.08378 69 O 0.00657 -0.11273 0.21421 70 O 0.02609 -0.00808 -0.01821 71 O 0.08948 -0.06639 0.04120 72 Ti -0.06943 0.11610 -0.34920 73 Ti -0.04323 0.00586 -0.16464 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti OTi O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199747 -0.003726 20.141640 ( 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 0.000312 0.017002 23.385156 ( 0.0000, 0.0000, 0.0000) 9 O 3.197800 -0.003293 22.783152 ( 0.0000, 0.0000, 0.0000) 10 O 1.250795 1.539139 21.413470 ( 0.0000, 0.0000, 0.0000) 11 O 5.149417 1.539656 21.413908 ( 0.0000, 0.0000, 0.0000) 12 O -0.006716 0.062855 25.721173 ( 0.0000, 0.0000, 0.0000) 13 O 4.417155 1.598198 24.684827 ( 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 3.200597 3.099388 20.162889 ( 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 0.003791 3.018805 23.368090 ( 0.0000, 0.0000, 0.0000) 23 O 3.200706 3.113594 22.631913 ( 0.0000, 0.0000, 0.0000) 24 O 1.237174 4.670539 21.429967 ( 0.0000, 0.0000, 0.0000) 25 O 5.163586 4.670709 21.433128 ( 0.0000, 0.0000, 0.0000) 26 O -0.001793 3.073435 25.997845 ( 0.0000, 0.0000, 0.0000) 27 O 4.461706 4.598805 24.778358 ( 0.0000, 0.0000, 0.0000) 28 O 1.934652 4.597813 24.775981 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200558 6.244889 20.169808 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.003075 6.278944 23.417809 ( 0.0000, 0.0000, 0.0000) 38 O 3.197844 6.236724 22.563904 ( 0.0000, 0.0000, 0.0000) 39 O 1.237827 7.784310 21.428083 ( 0.0000, 0.0000, 0.0000) 40 O 5.164481 7.783588 21.433442 ( 0.0000, 0.0000, 0.0000) 41 O 0.000406 6.276722 25.986404 ( 0.0000, 0.0000, 0.0000) 42 O 4.425386 7.755123 24.774289 ( 0.0000, 0.0000, 0.0000) 43 O 1.967439 7.763209 24.781941 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002841 0.004002 21.434839 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200431 1.498812 21.441517 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198293 -0.051398 24.947173 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000214 1.662843 24.745189 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002682 3.094838 21.443273 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200557 4.703188 21.404148 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198653 3.127447 24.475010 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003326 6.224514 21.469800 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201492 7.803635 21.467521 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001486 7.809696 24.697166 ( 0.0000, 0.0000, 0.0000) 69 O 3.191035 6.152153 26.903275 ( 0.0000, 0.0000, 0.0000) 70 O 3.217200 0.113868 26.628080 ( 0.0000, 0.0000, 0.0000) 71 O 1.979954 1.594619 24.691817 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.195954 6.135302 25.267455 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000492 4.741549 25.064275 ( 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 17:53:27 -1.85 +inf -534.372964 2 1 iter: 2 17:54:20 -1.85 -2.32 -561.808313 4 1 iter: 3 17:55:13 -2.13 -1.41 -534.374792 4 1 iter: 4 17:56:06 -2.85 -2.36 -534.078826 4 1 iter: 5 17:56:59 -3.33 -2.91 -534.056870 3 1 iter: 6 17:57:52 -3.83 -3.11 -534.052349 3 1 iter: 7 17:58:45 -4.28 -3.17 -534.051821 3 1 iter: 8 17:59:38 -4.33 -3.21 -534.050983 3 1 iter: 9 18:00:31 -4.60 -3.24 -534.048571 2 1 iter: 10 18:01:24 -4.91 -3.26 -534.047734 3 1 iter: 11 18:02:17 -4.96 -3.43 -534.051425 3 1 iter: 12 18:03:11 -4.91 -3.28 -534.046491 3 1 iter: 13 18:04:04 -5.21 -3.76 -534.046393 2 1 iter: 14 18:04:57 -5.56 -3.65 -534.046724 2 1 iter: 15 18:05:50 -5.91 -3.87 -534.046749 3 1 iter: 16 18:06:54 -6.24 -4.01 -534.046461 2 1 iter: 17 18:07:57 -6.25 -4.11 -534.046808 2 1 iter: 18 18:09:01 -6.29 -4.10 -534.046521 2 1 iter: 19 18:10:04 -6.51 -4.14 -534.046668 3 1 iter: 20 18:11:08 -6.66 -4.39 -534.046911 2 1 iter: 21 18:12:11 -6.86 -4.07 -534.046613 2 1 iter: 22 18:13:14 -7.17 -4.61 -534.046611 2 1 iter: 23 18:14:18 -7.49 -4.76 -534.046633 2 1 Converged after 23 iterations. Dipole moment: (-60.158783, -57.437262, -0.500886) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +413.288765 Potential: -578.489858 External: +0.000000 XC: -392.291131 Entropy (-ST): -1.665341 Local: +24.278262 -------------------------- Free energy: -534.879304 Extrapolated: -534.046633 Dipole-layer corrected work functions: 5.685577, 7.205223 eV Fermi level: -6.44540 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.53141 0.46845 0 337 -6.49731 0.41796 0 338 -6.45480 0.34899 0 339 -6.40484 0.26664 1 336 -6.50956 0.43674 1 337 -6.48704 0.40175 1 338 -6.44328 0.32980 1 339 -6.39679 0.25388 No gap Forces in eV/Ang: 0 O 0.00014 -0.00897 -0.30524 1 O -0.00033 -0.00292 0.53541 2 O -0.45776 -0.00384 -0.66627 3 O 0.45735 -0.00375 -0.66682 4 O 0.00435 -0.00094 -0.00152 5 O 0.00040 -0.00047 0.37262 6 O 0.01776 0.02202 -0.09391 7 O -0.01527 0.02345 -0.08894 8 O 0.00686 0.00880 0.01009 9 O 0.00349 0.00292 0.02756 10 O -0.01264 0.00140 0.01040 11 O 0.01133 -0.00316 0.01803 12 O 0.00716 0.03221 -0.01661 13 O -0.00574 -0.01136 0.00051 14 O 0.00044 0.00479 -0.35271 15 O -0.00082 0.03498 0.44534 16 O -0.45351 -0.00515 -0.65741 17 O 0.45302 -0.00511 -0.65773 18 O -0.01332 0.00534 0.01285 19 O 0.00353 -0.00977 0.55882 20 O -0.04631 -0.01103 -0.02354 21 O 0.04829 -0.01132 -0.01676 22 O -0.00301 -0.01211 -0.01181 23 O -0.00601 -0.00856 -0.02456 24 O 0.00067 0.00684 -0.00204 25 O 0.00640 0.00891 0.01113 26 O 0.00912 -0.00139 0.01882 27 O -0.02392 -0.00054 0.00735 28 O 0.00859 0.00553 0.02494 29 O 0.00025 0.01675 -0.35707 30 O -0.00098 -0.00476 0.50666 31 O -0.45824 0.00809 -0.65976 32 O 0.45805 0.00801 -0.65999 33 O -0.00787 0.00601 0.01532 34 O 0.00376 0.03755 0.57168 35 O 0.00227 -0.00397 -0.06234 36 O -0.00028 -0.00545 -0.05937 37 O 0.01200 0.01264 -0.02778 38 O 0.00437 -0.01182 -0.00841 39 O 0.00218 -0.00282 0.00102 40 O -0.01529 0.00761 -0.00337 41 O 0.00181 -0.02011 0.02804 42 O 0.01227 0.01137 0.01054 43 O -0.02914 0.00037 0.01210 44 O 0.00007 -0.00415 1.44332 45 O 0.00001 0.00205 1.41453 46 O -0.00040 0.00225 1.40368 47 Ru 0.00018 0.00587 1.63144 48 Ru 0.00064 0.02312 -2.40371 49 Ru 0.00204 0.04836 -0.00270 50 Ru -0.00524 0.03906 -0.31646 51 Ru -0.00421 -0.00100 0.01109 52 Ru 0.00358 -0.00609 0.00837 53 Ru 0.00426 0.00116 -0.02526 54 Ru -0.00950 -0.04050 -0.00683 55 Ru 0.00026 -0.00236 1.65410 56 Ru 0.00168 0.01815 -2.35152 57 Ru 0.00292 -0.14926 0.31080 58 Ru -0.00336 0.04281 -0.24923 59 Ru -0.00282 -0.00390 -0.00445 60 Ru -0.00056 0.01172 -0.01269 61 Ru 0.00455 -0.02091 0.02143 62 Ru 0.00009 -0.00044 1.64916 63 Ru 0.00094 -0.05354 -2.40969 64 Ru 0.00293 0.07934 0.11859 65 Ru -0.00356 -0.09124 -0.25869 66 Ru -0.00478 0.00816 0.01894 67 Ru -0.00518 -0.00600 -0.00594 68 Ru -0.00947 0.00302 -0.00507 69 O -0.00227 -0.03425 0.01800 70 O -0.01066 0.01857 -0.01987 71 O 0.00332 -0.00251 -0.01715 72 Ti -0.00025 0.01283 -0.01574 73 Ti -0.00388 -0.00453 -0.00287 Writing to Ti-BC4-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.470 4.469 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 503.467 503.467 0.9% | Hamiltonian: 21.304 0.006 0.0% | Atomic: 2.745 0.035 0.0% | XC Correction: 2.710 2.710 0.0% | Calculate atomic Hamiltonians: 0.386 0.386 0.0% | Communicate: 9.005 9.005 0.0% | Hartree integrate/restrict: 0.168 0.168 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.318 2.119 0.0% | Communicate bwd 0: 0.570 0.570 0.0% | Communicate bwd 1: 0.640 0.640 0.0% | Communicate fwd 0: 0.535 0.535 0.0% | Communicate fwd 1: 0.671 0.671 0.0% | fft: 0.375 0.375 0.0% | fft2: 0.409 0.409 0.0% | XC 3D grid: 3.656 3.656 0.0% | vbar: 0.019 0.019 0.0% | LCAO initialization: 57.141 4.555 0.0% | LCAO eigensolver: 26.433 0.032 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 11.036 11.036 0.0% | Orbital Layouts: 15.296 15.296 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.068 0.068 0.0% | LCAO to grid: 22.399 22.399 0.0% | Set positions (LCAO WFS): 3.754 3.059 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: 0.392 0.392 0.0% | mktci: 0.297 0.297 0.0% | Redistribute: 0.053 0.053 0.0% | SCF-cycle: 55111.199 2.149 0.0% | Davidson: 54238.008 8861.928 15.3% |-----| Apply hamiltonian: 1306.494 1306.494 2.3% || Subspace diag: 8415.838 0.597 0.0% | calc_h_matrix: 3068.495 2111.727 3.7% || Apply hamiltonian: 956.768 956.768 1.7% || diagonalize: 435.616 435.616 0.8% | rotate_psi: 4911.130 4911.130 8.5% |--| calc. matrices: 21676.646 15425.671 26.7% |----------| Apply hamiltonian: 6250.975 6250.975 10.8% |---| diagonalize: 4333.534 4333.534 7.5% |--| rotate_psi: 9643.568 9643.568 16.7% |------| Density: 113.758 0.031 0.0% | Atomic density matrices: 14.082 14.082 0.0% | Mix: 4.431 4.431 0.0% | Multipole moments: 1.099 1.099 0.0% | Pseudo density: 94.115 94.088 0.2% | Symmetrize density: 0.027 0.027 0.0% | Hamiltonian: 526.830 0.158 0.0% | Atomic: 68.093 0.887 0.0% | XC Correction: 67.207 67.207 0.1% | Calculate atomic Hamiltonians: 9.178 9.178 0.0% | Communicate: 224.018 224.018 0.4% | Hartree integrate/restrict: 4.230 4.230 0.0% | Poisson: 131.250 52.510 0.1% | Communicate bwd 0: 14.152 14.152 0.0% | Communicate bwd 1: 15.527 15.527 0.0% | Communicate fwd 0: 13.001 13.001 0.0% | Communicate fwd 1: 16.634 16.634 0.0% | fft: 9.231 9.231 0.0% | fft2: 10.194 10.194 0.0% | XC 3D grid: 89.437 89.437 0.2% | vbar: 0.466 0.466 0.0% | Orthonormalize: 230.456 0.036 0.0% | calc_s_matrix: 38.623 38.623 0.1% | inverse-cholesky: 96.324 96.324 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 95.466 95.466 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2059.797 2059.797 3.6% || ------------------------------------------------------------------- Total: 57757.433 100.0% Memory usage: 506.23 MiB Date: Thu Nov 25 18:14:33 2021